Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7624. 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 30-Nov-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_end o.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/5=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.19963 0.7364 -0.23666 C -1.20011 -0.73567 0.23661 C 0.11449 -1.42914 -0.06348 C 1.26507 -0.72769 -0.10254 C 1.26552 0.72694 0.10247 C 0.11534 1.42906 0.06363 H 0.11324 -2.50962 -0.18385 H -1.3755 -0.77125 1.32637 H -2.03741 -1.27411 -0.22327 H -1.37484 0.77209 -1.32644 H -2.03666 1.27534 0.22311 H 2.21576 -1.22683 -0.26939 H 2.21651 1.22549 0.26936 H 0.11476 2.50955 0.18392 C 0.51389 -0.63255 2.13174 H 1.34408 -1.29496 1.93809 C 0.52031 0.69526 2.33297 H 1.35701 1.37742 2.34311 C -0.87718 1.15701 2.55868 C -0.88876 -1.12696 2.21156 O -1.33555 -2.25304 2.08926 O -1.31425 2.27202 2.7765 O -1.71682 0.00501 2.47676 Add virtual bond connecting atoms C20 and H8 Dist= 2.02D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.89621 0.45726 -0.50023 C -1.02942 -0.9718 0.02303 C 0.27858 -1.26157 0.71048 C 1.45368 -0.77598 -0.14114 C 1.53903 0.55854 -0.08048 C 0.18987 1.18837 0.33213 H 0.38221 -2.30037 0.94513 H -1.77795 -1.05914 0.78262 H -1.28143 -1.6189 -0.791 H -0.52245 0.46758 -1.50278 H -1.86272 0.9156 -0.47422 H 2.11221 -1.40955 -0.69776 H 2.4267 1.11726 -0.29207 H 0.15328 2.23129 0.09576 C 0.19704 -0.42172 2.05226 H 1.07185 -0.61681 2.63668 C 0.06584 0.94049 1.82249 H 0.83813 1.49374 2.31482 C -1.31122 1.33487 2.38074 C -1.08844 -0.81751 2.80586 O -1.37025 -2.00728 3.10353 O -1.83453 2.46483 2.19938 O -1.93452 0.29055 3.13328 Iteration 1 RMS(Cart)= 0.07800532 RMS(Int)= 0.56947173 Iteration 2 RMS(Cart)= 0.05059623 RMS(Int)= 0.57476078 Iteration 3 RMS(Cart)= 0.03517086 RMS(Int)= 0.58365474 Iteration 4 RMS(Cart)= 0.02153820 RMS(Int)= 0.59182957 Iteration 5 RMS(Cart)= 0.01605854 RMS(Int)= 0.59802393 Iteration 6 RMS(Cart)= 0.00627719 RMS(Int)= 0.60170218 Iteration 7 RMS(Cart)= 0.00322068 RMS(Int)= 0.60355619 Iteration 8 RMS(Cart)= 0.00163667 RMS(Int)= 0.60449638 Iteration 9 RMS(Cart)= 0.00083782 RMS(Int)= 0.60497562 Iteration 10 RMS(Cart)= 0.00043090 RMS(Int)= 0.60522087 Iteration 11 RMS(Cart)= 0.00022207 RMS(Int)= 0.60534673 Iteration 12 RMS(Cart)= 0.00011458 RMS(Int)= 0.60541146 Iteration 13 RMS(Cart)= 0.00005915 RMS(Int)= 0.60544480 Iteration 14 RMS(Cart)= 0.00003055 RMS(Int)= 0.60546199 Iteration 15 RMS(Cart)= 0.00001578 RMS(Int)= 0.60547086 Iteration 16 RMS(Cart)= 0.00000815 RMS(Int)= 0.60547544 Iteration 17 RMS(Cart)= 0.00000421 RMS(Int)= 0.60547780 Iteration 18 RMS(Cart)= 0.00000218 RMS(Int)= 0.60547903 Iteration 19 RMS(Cart)= 0.00000112 RMS(Int)= 0.60547966 Iteration 20 RMS(Cart)= 0.00000058 RMS(Int)= 0.60547998 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.60548015 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.60548024 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.60548028 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.60548031 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.60548032 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.60548032 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.60548033 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.60548033 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.60548033 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.9220 2.8759 -0.0176 -0.0461 2.6220 2 2.8654 2.8804 0.0332 0.0150 0.4521 3 2.0869 2.0545 -0.0325 -0.0325 1.0000 4 2.0722 2.0471 -0.0251 -0.0251 1.0000 5 2.8654 2.8655 -0.0099 0.0001 6 2.0869 2.0087 -0.0325 -0.0782 2.4104 7 2.0722 2.0471 -0.0251 -0.0251 1.0000 8 2.5476 2.7094 0.1722 0.1618 0.9398 9 2.0544 2.0382 -0.0162 -0.0162 1.0000 10 4.4771 3.7744 -0.7409 -0.7027 0.9484 11 2.7760 2.6395 -0.1232 -0.1365 1.1079 12 2.0534 2.0377 -0.0157 -0.0157 1.0000 13 2.5475 2.7271 0.1861 0.1796 0.9650 14 2.0534 2.0377 -0.0157 -0.0157 1.0000 15 2.0544 2.0382 -0.0162 -0.0162 1.0000 16 4.5716 3.7466 -0.8535 -0.8250 0.9667 17 2.0239 2.9960 1.0206 0.9721 0.9525 18 2.0401 2.0311 -0.0091 -0.0091 19 2.5379 2.5946 0.0422 0.0567 1.3440 20 2.8145 2.8822 0.0495 0.0677 1.3680 21 2.0401 2.0311 -0.0091 -0.0091 22 2.8138 2.8455 0.0457 0.0317 0.6931 23 2.3003 2.3392 0.0389 0.0389 1.0000 24 2.6983 2.7204 0.0022 0.0221 25 2.3010 2.3395 0.0385 0.0385 1.0000 26 2.6973 2.7269 0.0045 0.0296 27 1.9547 1.9348 -0.0301 -0.0199 0.6603 28 1.9100 1.9315 0.0147 0.0215 1.4580 29 1.9170 1.8345 -0.0136 -0.0825 6.0607 30 1.8947 1.8646 -0.0337 -0.0301 0.8926 31 1.9331 1.9826 0.0342 0.0495 1.4494 32 1.8512 1.9168 0.0302 0.0656 2.1766 33 1.9547 1.9533 -0.0601 -0.0014 0.0229 34 1.9100 1.8933 0.0256 -0.0167 -0.6515 35 1.9170 1.9012 -0.0072 -0.0158 36 1.8947 1.8732 -0.0264 -0.0215 0.8164 37 1.9331 1.9549 0.0442 0.0218 0.4937 38 1.8512 1.8856 0.0258 0.0344 1.3351 39 2.1033 2.1303 -0.0865 0.0270 -0.3123 40 2.0663 1.9845 -0.0577 -0.0818 1.4189 41 1.3786 1.5830 0.2172 0.2044 0.9412 42 2.1117 2.0909 -0.0886 -0.0207 0.2340 43 1.2745 1.5439 0.3229 0.2694 0.8343 44 2.0230 1.9646 -0.0560 -0.0584 1.0437 45 2.1077 2.0363 -0.0949 -0.0713 0.7513 46 2.1085 2.1353 0.0370 0.0268 0.7253 47 2.0669 2.1091 0.0580 0.0422 0.7272 48 2.1077 2.0564 -0.0828 -0.0513 0.6197 49 2.0669 2.1030 0.0519 0.0361 0.6960 50 2.1085 2.1238 0.0310 0.0153 0.4928 51 2.1033 2.0577 -0.1265 -0.0456 0.3604 52 2.0663 1.9974 -0.0865 -0.0689 0.7960 53 1.7644 1.8682 0.1052 0.1038 0.9863 54 2.1117 2.0947 -0.0819 -0.0169 0.2069 55 1.2368 1.4729 0.3023 0.2361 0.7808 56 1.7699 1.8586 0.0920 0.0888 0.9650 57 2.4251 2.2372 -0.2025 -0.1879 0.9277 58 1.3255 1.5001 0.2875 0.1746 0.6074 59 2.0624 2.0150 -0.0483 -0.0475 0.9827 60 1.3482 1.5792 0.2745 0.2309 0.8413 61 2.2521 2.1882 -0.1636 -0.0639 0.3907 62 2.1296 2.1670 -0.0910 0.0374 -0.4112 63 1.9015 1.8539 -0.0369 -0.0475 1.2895 64 1.7300 1.8319 0.0809 0.1019 1.2587 65 1.5177 1.5579 0.1835 0.0403 0.2195 66 1.4616 1.6585 0.2540 0.1969 0.7750 67 2.2522 2.1735 -0.1549 -0.0787 0.5080 68 1.9016 1.9099 -0.0254 0.0083 -0.3264 69 2.1294 2.1395 -0.1022 0.0101 -0.0987 70 2.2760 2.2273 -0.0611 -0.0487 0.7974 71 1.8682 1.8974 0.0539 0.0293 0.5431 72 2.1390 2.1560 0.0072 0.0169 73 1.8478 1.6525 -0.2207 -0.1953 0.8851 74 1.6282 1.6215 -0.0064 -0.0067 75 1.1880 1.3447 0.2478 0.1567 0.6322 76 2.2747 2.2203 -0.0637 -0.0543 0.8530 77 1.8682 1.9134 0.0602 0.0452 0.7507 78 2.1403 2.1462 0.0035 0.0059 79 1.8853 1.8485 -0.0631 -0.0369 0.5840 80 -0.7240 -0.5698 0.1652 0.1542 0.9335 81 1.3779 1.4936 0.1114 0.1156 1.0378 82 -2.8797 -2.7411 0.1543 0.1386 0.8986 83 1.3779 1.4958 0.1143 0.1179 1.0312 84 -2.8033 -2.7240 0.0606 0.0794 1.3093 85 -0.7777 -0.6754 0.1034 0.1023 0.9893 86 -2.8797 -2.7189 0.1516 0.1608 1.0606 87 -0.7777 -0.6555 0.0978 0.1222 1.2491 88 1.2478 1.3930 0.1407 0.1452 1.0321 89 0.5167 0.8650 0.3584 0.3483 0.9717 90 -2.6908 -2.8073 -0.1323 -0.1165 0.8802 91 -0.7784 -0.7523 0.0010 0.0260 92 -1.5941 -1.2408 0.3776 0.3533 0.9357 93 1.4815 1.3701 -0.1132 -0.1115 0.9848 94 -2.8892 -2.8582 0.0201 0.0310 1.5434 95 2.6633 2.9261 -2.7987 0.2628 -0.0939 96 -0.5442 -0.7462 -0.1479 -0.2020 1.3660 97 1.3682 1.3087 -0.0146 -0.0595 4.0850 98 0.5164 -0.1185 -0.6453 -0.6349 0.9838 99 -2.6907 -2.8458 -0.1240 -0.1551 1.2505 100 1.6092 1.4282 -0.1618 -0.1810 1.1184 101 -1.5945 -2.1938 -0.6280 -0.5994 0.9545 102 1.4816 1.3620 -0.1067 -0.1196 1.1212 103 -0.5016 -0.6471 -0.1445 -0.1455 1.0071 104 2.6630 2.0225 -0.6683 -0.6405 0.9584 105 -0.5441 -0.7048 -0.1470 -0.1607 1.0933 106 -2.5274 -2.7140 -0.1848 -0.1866 1.0098 107 -2.1102 -1.8737 0.2554 0.2365 0.9262 108 0.0280 0.2399 0.1812 0.2119 1.1694 109 2.1060 2.3510 0.2333 0.2450 1.0503 110 -0.0337 0.6205 0.6668 0.6541 0.9809 111 3.0895 -2.5957 -2.4683 -5.6852 2.3033 112 -3.1080 -2.9598 0.1494 0.1482 0.9920 113 0.0151 0.1072 0.1559 0.0921 0.5906 114 -1.1801 -0.9479 0.2436 0.2322 0.9532 115 1.9430 2.1191 0.2501 0.1761 0.7040 116 2.9594 3.0291 0.0620 0.0697 1.1240 117 -1.1065 -1.0284 0.0238 0.0780 3.2810 118 0.7237 0.8611 0.1174 0.1374 1.1711 119 -1.1093 -1.1238 -0.0119 -0.0146 1.2283 120 1.1081 1.1018 -0.0501 -0.0063 0.1259 121 2.9382 2.9913 0.0434 0.0531 1.2225 122 0.9285 1.0023 0.0343 0.0737 2.1478 123 -3.1373 -3.0553 3.1377 0.0820 0.0261 124 -1.3072 -1.1657 0.0896 0.1414 1.5776 125 -0.2362 -0.3409 -0.0729 -0.1047 1.4367 126 2.9231 2.8130 -0.0809 -0.1101 1.3614 127 2.9234 2.8741 -0.0791 -0.0493 0.6229 128 -0.2005 -0.2552 -0.0872 -0.0547 0.6280 129 -0.0340 -0.3985 -0.3713 -0.3645 0.9816 130 -3.1080 -2.9789 0.1366 0.1290 0.9444 131 1.5687 1.4573 -0.1231 -0.1114 0.9051 132 3.0894 2.7306 -0.3631 -0.3588 0.9881 133 0.0155 0.1502 0.1448 0.1347 0.9301 134 -1.5911 -1.6968 -0.1148 -0.1057 0.9203 135 1.0092 1.0260 0.0220 0.0168 0.7623 136 -3.0213 -3.0635 -0.0511 -0.0423 0.8264 137 -0.8803 -0.9229 -0.0555 -0.0425 0.7671 138 -1.0618 -1.0246 0.0499 0.0372 0.7450 139 1.1909 1.1690 -0.0233 -0.0219 0.9400 140 -2.9513 -2.9735 -0.0276 -0.0222 0.8030 141 -3.1401 -3.1135 0.0280 0.0266 0.9505 142 -0.8874 -0.9198 -0.0452 -0.0325 0.7183 143 1.2536 1.2208 -0.0495 -0.0328 0.6613 144 0.8448 0.4840 -0.3533 -0.3608 1.0212 145 -1.4879 -1.7451 -0.2609 -0.2572 0.9857 146 2.6312 2.3880 -0.2580 -0.2433 0.9428 147 -0.0187 -0.0699 -0.0417 -0.0512 1.2273 148 -1.6504 -1.8091 -0.2609 -0.1587 0.6083 149 1.4905 1.6924 0.2634 0.2019 0.7666 150 1.6318 1.7453 0.1966 0.1135 0.5774 151 0.0000 0.0060 -0.0226 0.0060 -0.2665 152 3.1410 -2.7756 -2.6399 -5.9166 2.2412 153 -1.5085 -1.7893 -0.3261 -0.2808 0.8611 154 -3.1402 2.7546 2.5963 5.8949 2.2705 155 0.0007 -0.0270 -0.0210 -0.0277 1.3185 156 1.1214 1.0126 -0.0873 -0.1088 1.2467 157 -2.0209 -2.0441 -0.0855 -0.0232 0.2718 158 -1.8953 -2.1755 -0.3853 -0.2802 0.7272 159 0.0008 -0.4784 -0.5750 -0.4792 0.8334 160 -3.1415 2.7481 2.5683 5.8895 2.2931 161 1.2450 1.3530 0.1450 0.1080 0.7448 162 3.1412 3.0501 -0.0447 -0.0910 2.0349 163 -0.0011 -0.0066 -0.0430 -0.0055 0.1276 164 -1.4390 -1.1329 0.2613 0.3061 1.1714 165 1.7021 1.9339 0.2644 0.2318 0.8767 166 -3.1412 -3.0144 0.0781 0.1267 1.6230 167 -0.0001 0.0523 0.0812 0.0524 0.6460 168 -0.0002 0.4787 0.5967 0.4789 0.8026 169 3.1409 -2.7377 -2.5419 -5.8786 2.3127 170 -0.0006 -0.0539 -0.1006 -0.0533 0.5297 171 3.1405 3.0166 -0.0975 -0.1239 1.2704 172 -1.7558 -1.5394 0.2456 0.2163 0.8808 173 0.0010 0.0382 0.0875 0.0371 0.4246 174 -3.1412 -3.0229 0.0892 0.1183 1.3265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5219 1.5463 1.5277 estimate D2E/DX2 ! ! R2 R(1,6) 1.5242 1.5163 1.5514 estimate D2E/DX2 ! ! R3 R(1,10) 1.0872 1.1044 1.07 estimate D2E/DX2 ! ! R4 R(1,11) 1.0833 1.0966 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.5163 1.5163 1.5058 estimate D2E/DX2 ! ! R6 R(2,8) 1.0629 1.1044 1.07 estimate D2E/DX2 ! ! R7 R(2,9) 1.0833 1.0966 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.4337 1.3481 1.5303 estimate D2E/DX2 ! ! R9 R(3,7) 1.0786 1.0872 1.07 estimate D2E/DX2 ! ! R10 R(3,15) 1.9974 2.3692 1.585 estimate D2E/DX2 ! ! R11 R(4,5) 1.3968 1.469 1.3386 estimate D2E/DX2 ! ! R12 R(4,12) 1.0783 1.0866 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.4431 1.3481 1.545 estimate D2E/DX2 ! ! R14 R(5,13) 1.0783 1.0866 1.07 estimate D2E/DX2 ! ! R15 R(6,14) 1.0786 1.0872 1.07 estimate D2E/DX2 ! ! R16 R(6,17) 1.9826 2.4192 1.5159 estimate D2E/DX2 ! ! R17 R(8,20) 1.5854 1.071 2.1511 estimate D2E/DX2 ! ! R18 R(15,16) 1.0748 1.0796 1.07 estimate D2E/DX2 ! ! R19 R(15,17) 1.373 1.343 1.3877 estimate D2E/DX2 ! ! R20 R(15,20) 1.5252 1.4894 1.5418 estimate D2E/DX2 ! ! R21 R(17,18) 1.0748 1.0796 1.07 estimate D2E/DX2 ! ! R22 R(17,19) 1.5058 1.489 1.5374 estimate D2E/DX2 ! ! R23 R(19,22) 1.2378 1.2173 1.2584 estimate D2E/DX2 ! ! R24 R(19,23) 1.4396 1.4279 1.4302 estimate D2E/DX2 ! ! R25 R(20,21) 1.238 1.2176 1.2584 estimate D2E/DX2 ! ! R26 R(20,23) 1.443 1.4274 1.4321 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.8579 111.9962 108.5483 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.6674 109.4358 111.1252 estimate D2E/DX2 ! ! A3 A(2,1,11) 105.1116 109.8361 108.277 estimate D2E/DX2 ! ! A4 A(6,1,10) 106.8322 108.5576 104.6919 estimate D2E/DX2 ! ! A5 A(6,1,11) 113.5956 110.7583 114.6735 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.827 106.0667 109.522 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.918 111.997 105.1085 estimate D2E/DX2 ! ! A8 A(1,2,8) 108.4806 109.4352 112.3656 estimate D2E/DX2 ! ! A9 A(1,2,9) 108.9286 109.8362 109.0075 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.3244 108.5571 105.5373 estimate D2E/DX2 ! ! A11 A(3,2,9) 112.0078 110.7585 115.8191 estimate D2E/DX2 ! ! A12 A(8,2,9) 108.0398 106.0666 109.0224 estimate D2E/DX2 ! ! A13 A(2,3,4) 122.0596 120.5122 110.6031 estimate D2E/DX2 ! ! A14 A(2,3,7) 113.7012 118.3889 111.7816 estimate D2E/DX2 ! ! A15 A(2,3,15) 90.7005 78.9893 103.8759 estimate D2E/DX2 ! ! A16 A(4,3,7) 119.8022 120.9902 110.8379 estimate D2E/DX2 ! ! A17 A(4,3,15) 88.4593 73.0235 110.0266 estimate D2E/DX2 ! ! A18 A(7,3,15) 112.5627 115.9094 109.4963 estimate D2E/DX2 ! ! A19 A(3,4,5) 116.6739 120.7602 109.8816 estimate D2E/DX2 ! ! A20 A(3,4,12) 122.3434 120.8069 125.0435 estimate D2E/DX2 ! ! A21 A(5,4,12) 120.8426 118.4248 125.0741 estimate D2E/DX2 ! ! A22 A(4,5,6) 117.8205 120.7596 111.2736 estimate D2E/DX2 ! ! A23 A(4,5,13) 120.4934 118.4253 124.368 estimate D2E/DX2 ! ! A24 A(6,5,13) 121.6822 120.8072 124.3583 estimate D2E/DX2 ! ! A25 A(1,6,5) 117.899 120.5109 106.0167 estimate D2E/DX2 ! ! A26 A(1,6,14) 114.4422 118.3889 108.4729 estimate D2E/DX2 ! ! A27 A(1,6,17) 107.0386 101.0924 113.1498 estimate D2E/DX2 ! ! A28 A(5,6,14) 120.0194 120.9901 111.6046 estimate D2E/DX2 ! ! A29 A(5,6,17) 84.3887 70.8632 105.5062 estimate D2E/DX2 ! ! A30 A(14,6,17) 106.4927 101.4063 111.9481 estimate D2E/DX2 ! ! A31 A(2,8,20) 128.1836 138.9484 115.7404 estimate D2E/DX2 ! ! A32 A(3,15,16) 85.9482 75.9443 108.8862 estimate D2E/DX2 ! ! A33 A(3,15,17) 115.449 118.1689 112.6332 estimate D2E/DX2 ! ! A34 A(3,15,20) 90.4797 77.2484 108.702 estimate D2E/DX2 ! ! A35 A(16,15,17) 125.3751 129.0382 110.2869 estimate D2E/DX2 ! ! A36 A(16,15,20) 124.1598 122.0154 111.5862 estimate D2E/DX2 ! ! A37 A(17,15,20) 106.222 108.9463 104.7208 estimate D2E/DX2 ! ! A38 A(6,17,15) 104.9582 99.1221 108.3953 estimate D2E/DX2 ! ! A39 A(6,17,18) 89.2634 86.955 107.985 estimate D2E/DX2 ! ! A40 A(6,17,19) 95.0223 83.7432 112.8515 estimate D2E/DX2 ! ! A41 A(15,17,18) 124.5311 129.0389 111.2932 estimate D2E/DX2 ! ! A42 A(15,17,19) 109.4301 108.9551 106.0445 estimate D2E/DX2 ! ! A43 A(18,17,19) 122.5842 122.0061 110.2906 estimate D2E/DX2 ! ! A44 A(17,19,22) 127.6123 130.4042 123.4019 estimate D2E/DX2 ! ! A45 A(17,19,23) 108.7142 107.0377 113.2116 estimate D2E/DX2 ! ! A46 A(22,19,23) 123.5292 122.5581 123.3857 estimate D2E/DX2 ! ! A47 A(8,20,15) 94.6789 105.8705 80.5813 estimate D2E/DX2 ! ! A48 A(8,20,21) 92.9039 93.2896 92.5505 estimate D2E/DX2 ! ! A49 A(8,20,23) 77.0443 68.0689 96.4643 estimate D2E/DX2 ! ! A50 A(15,20,21) 127.2158 130.3297 123.0284 estimate D2E/DX2 ! ! A51 A(15,20,23) 109.6289 107.0404 113.9364 estimate D2E/DX2 ! ! A52 A(21,20,23) 122.9707 122.6298 123.035 estimate D2E/DX2 ! ! A53 A(19,23,20) 105.909 108.0205 100.7894 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -32.6491 -41.4832 -22.5569 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 85.5743 78.9487 91.7179 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -157.0518 -164.9939 -147.317 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 85.705 78.9492 92.0525 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -156.0716 -160.619 -153.6726 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -38.6977 -44.5615 -32.7075 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -155.782 -164.9929 -147.6237 estimate D2E/DX2 ! ! D8 D(11,1,2,8) -37.5586 -44.5611 -33.3489 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 79.8153 71.4963 87.6162 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 49.5616 29.6059 70.6795 estimate D2E/DX2 ! ! D11 D(2,1,6,14) -160.8453 -154.1723 -169.3351 estimate D2E/DX2 ! ! D12 D(2,1,6,17) -43.1061 -44.5976 -44.486 estimate D2E/DX2 ! ! D13 D(10,1,6,5) -71.0937 -91.336 -48.0697 estimate D2E/DX2 ! ! D14 D(10,1,6,14) 78.4995 84.8859 71.9156 estimate D2E/DX2 ! ! D15 D(10,1,6,17) -163.7613 -165.5394 -163.2353 estimate D2E/DX2 ! ! D16 D(11,1,6,5) 167.652 152.5954 -168.1109 estimate D2E/DX2 ! ! D17 D(11,1,6,14) -42.7549 -31.1827 -48.1256 estimate D2E/DX2 ! ! D18 D(11,1,6,17) 74.9844 78.3919 76.7236 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -6.7885 29.5859 -44.3588 estimate D2E/DX2 ! ! D20 D(1,2,3,7) -163.0528 -154.1666 -168.3783 estimate D2E/DX2 ! ! D21 D(1,2,3,15) 81.8322 92.2029 73.6574 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -125.698 -91.3553 -163.3156 estimate D2E/DX2 ! ! D23 D(8,2,3,7) 78.0378 84.8922 72.6649 estimate D2E/DX2 ! ! D24 D(8,2,3,15) -37.0772 -28.7383 -45.2994 estimate D2E/DX2 ! ! D25 D(9,2,3,4) 115.8797 152.5763 75.9983 estimate D2E/DX2 ! ! D26 D(9,2,3,7) -40.3845 -31.1762 -48.0212 estimate D2E/DX2 ! ! D27 D(9,2,3,15) -155.4995 -144.8067 -165.9855 estimate D2E/DX2 ! ! D28 D(1,2,8,20) -107.3547 -120.9061 -91.6426 estimate D2E/DX2 ! ! D29 D(3,2,8,20) 13.7452 1.6025 22.3701 estimate D2E/DX2 ! ! D30 D(9,2,8,20) 134.7044 120.664 147.4009 estimate D2E/DX2 ! ! D31 D(2,3,4,5) 35.5494 -1.9289 74.4857 estimate D2E/DX2 ! ! D32 D(2,3,4,12) -148.7235 177.0152 -105.8262 estimate D2E/DX2 ! ! D33 D(7,3,4,5) -169.585 -178.0778 -160.955 estimate D2E/DX2 ! ! D34 D(7,3,4,12) 6.1421 0.8662 18.7332 estimate D2E/DX2 ! ! D35 D(15,3,4,5) -54.3123 -67.617 -39.7017 estimate D2E/DX2 ! ! D36 D(15,3,4,12) 121.4148 111.3271 139.9864 estimate D2E/DX2 ! ! D37 D(2,3,15,16) 173.5552 169.5597 176.6689 estimate D2E/DX2 ! ! D38 D(2,3,15,17) -58.925 -63.3952 -60.6703 estimate D2E/DX2 ! ! D39 D(2,3,15,20) 49.3377 41.4633 54.9117 estimate D2E/DX2 ! ! D40 D(4,3,15,16) -64.3917 -63.5554 -64.9172 estimate D2E/DX2 ! ! D41 D(4,3,15,17) 63.128 63.4897 57.7437 estimate D2E/DX2 ! ! D42 D(4,3,15,20) 171.3907 168.3482 173.3257 estimate D2E/DX2 ! ! D43 D(7,3,15,16) 57.426 53.2018 57.1354 estimate D2E/DX2 ! ! D44 D(7,3,15,17) -175.0542 -179.7532 179.7962 estimate D2E/DX2 ! ! D45 D(7,3,15,20) -66.7915 -74.8947 -64.6218 estimate D2E/DX2 ! ! D46 D(3,4,5,6) -19.5316 -13.5341 -21.883 estimate D2E/DX2 ! ! D47 D(3,4,5,13) 161.1735 167.483 158.2136 estimate D2E/DX2 ! ! D48 D(12,4,5,6) 164.6729 167.4971 158.4289 estimate D2E/DX2 ! ! D49 D(12,4,5,13) -14.622 -11.4857 -21.4744 estimate D2E/DX2 ! ! D50 D(4,5,6,1) -22.833 -1.9498 -44.4991 estimate D2E/DX2 ! ! D51 D(4,5,6,14) -170.6813 -178.0724 -162.4195 estimate D2E/DX2 ! ! D52 D(4,5,6,17) 83.4946 89.8776 75.773 estimate D2E/DX2 ! ! D53 D(13,5,6,1) 156.453 177.0087 135.4042 estimate D2E/DX2 ! ! D54 D(13,5,6,14) 8.6047 0.8861 17.4839 estimate D2E/DX2 ! ! D55 D(13,5,6,17) -97.2194 -91.1639 -104.3237 estimate D2E/DX2 ! ! D56 D(1,6,17,15) 58.7857 57.8231 60.3488 estimate D2E/DX2 ! ! D57 D(1,6,17,18) -175.5278 -173.1064 -178.9663 estimate D2E/DX2 ! ! D58 D(1,6,17,19) -52.8763 -50.4384 -56.7948 estimate D2E/DX2 ! ! D59 D(5,6,17,15) -58.7073 -60.8361 -55.1213 estimate D2E/DX2 ! ! D60 D(5,6,17,18) 66.9791 68.2343 65.5636 estimate D2E/DX2 ! ! D61 D(5,6,17,19) -170.3693 -169.0976 -172.2649 estimate D2E/DX2 ! ! D62 D(14,6,17,15) -178.3891 -179.913 -176.7065 estimate D2E/DX2 ! ! D63 D(14,6,17,18) -52.7027 -50.8425 -56.0216 estimate D2E/DX2 ! ! D64 D(14,6,17,19) 69.9488 71.8255 66.1498 estimate D2E/DX2 ! ! D65 D(2,8,20,15) 27.7329 48.4046 7.92 estimate D2E/DX2 ! ! D66 D(2,8,20,21) -99.9849 -85.2479 -115.1498 estimate D2E/DX2 ! ! D67 D(2,8,20,23) 136.8212 150.7591 121.1924 estimate D2E/DX2 ! ! D68 D(3,15,17,6) -4.0023 -1.0691 -5.849 estimate D2E/DX2 ! ! D69 D(3,15,17,18) -103.6554 -94.5629 -124.4594 estimate D2E/DX2 ! ! D70 D(3,15,17,19) 96.9696 85.4015 115.5829 estimate D2E/DX2 ! ! D71 D(16,15,17,6) 99.9971 93.4931 116.0224 estimate D2E/DX2 ! ! D72 D(16,15,17,18) 0.3441 -0.0007 -2.588 estimate D2E/DX2 ! ! D73 D(16,15,17,19) -159.0309 179.9637 -122.5457 estimate D2E/DX2 ! ! D74 D(20,15,17,6) -102.5198 -86.4291 -123.8012 estimate D2E/DX2 ! ! D75 D(20,15,17,18) 157.8272 -179.9229 117.5884 estimate D2E/DX2 ! ! D76 D(20,15,17,19) -1.5478 0.0415 -2.3693 estimate D2E/DX2 ! ! D77 D(3,15,20,21) 58.0171 64.2502 54.2505 estimate D2E/DX2 ! ! D78 D(3,15,20,23) -117.1196 -115.7879 -125.588 estimate D2E/DX2 ! ! D79 D(16,15,20,8) -124.6486 -108.5934 -152.7474 estimate D2E/DX2 ! ! D80 D(16,15,20,21) -27.4109 0.0462 -65.8451 estimate D2E/DX2 ! ! D81 D(16,15,20,23) 157.4524 -179.992 114.3163 estimate D2E/DX2 ! ! D82 D(17,15,20,8) 77.5215 71.3354 87.9464 estimate D2E/DX2 ! ! D83 D(17,15,20,21) 174.7592 179.9749 174.8486 estimate D2E/DX2 ! ! D84 D(17,15,20,23) -0.3775 -0.0632 -4.99 estimate D2E/DX2 ! ! D85 D(6,17,19,22) -64.9113 -82.4503 -52.5044 estimate D2E/DX2 ! ! D86 D(6,17,19,23) 110.8029 97.521 127.8199 estimate D2E/DX2 ! ! D87 D(15,17,19,22) -172.715 -179.9764 -171.0281 estimate D2E/DX2 ! ! D88 D(15,17,19,23) 2.9991 -0.0051 9.2961 estimate D2E/DX2 ! ! D89 D(18,17,19,22) 27.43 -0.009 68.3623 estimate D2E/DX2 ! ! D90 D(18,17,19,23) -156.8558 179.9623 -111.3135 estimate D2E/DX2 ! ! D91 D(17,19,23,20) -3.0875 -0.0348 -11.5611 estimate D2E/DX2 ! ! D92 D(22,19,23,20) 172.8401 179.9393 168.7631 estimate D2E/DX2 ! ! D93 D(8,20,23,19) -88.204 -100.5983 -72.4535 estimate D2E/DX2 ! ! D94 D(15,20,23,19) 2.1867 0.0587 10.0829 estimate D2E/DX2 ! ! D95 D(21,20,23,19) -173.1975 -179.9759 -169.7556 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 -1.134288 0.768399 -0.238041 2 6 0 -1.224033 -0.705571 0.130016 3 6 0 0.142035 -1.362253 0.173694 4 6 0 1.329808 -0.676441 -0.243977 5 6 0 1.392922 0.691802 0.029751 6 6 0 0.154418 1.383406 0.295114 7 1 0 0.106282 -2.439801 0.142828 8 1 0 -1.644619 -0.784895 1.102989 9 1 0 -1.890744 -1.201379 -0.565096 10 1 0 -1.119887 0.894075 -1.317835 11 1 0 -2.030945 1.217012 0.172157 12 1 0 2.168698 -1.191426 -0.684233 13 1 0 2.340259 1.206899 0.028743 14 1 0 0.141024 2.459850 0.361671 15 6 0 0.448665 -0.658135 2.017496 16 1 0 1.345501 -1.250452 2.012278 17 6 0 0.399214 0.708229 2.143054 18 1 0 1.261026 1.342201 2.245699 19 6 0 -0.970260 1.118564 2.615815 20 6 0 -0.917176 -1.176039 2.456251 21 8 0 -1.324848 -2.344140 2.411246 22 8 0 -1.420361 2.266802 2.721562 23 8 0 -1.753408 -0.066950 2.847319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521876 0.000000 3 C 2.517579 1.516338 0.000000 4 C 2.856460 2.581244 1.433733 0.000000 5 C 2.542513 2.968360 2.409270 1.396782 0.000000 6 C 1.524222 2.508229 2.748371 2.432104 1.443130 7 H 3.460726 2.185739 1.078583 2.180842 3.387502 8 H 2.114597 1.062950 2.095010 3.267001 3.543887 9 H 2.135231 1.083286 2.168844 3.278815 3.836723 10 H 1.087178 2.160089 2.984648 3.101725 2.858516 11 H 1.083286 2.085476 3.372604 3.879818 3.466842 12 H 3.866487 3.522737 2.207392 1.078319 2.158275 13 H 3.512255 4.046230 3.384338 2.154613 1.078319 14 H 2.201609 3.454987 3.826723 3.408275 2.191669 15 C 3.102932 2.522450 1.997351 2.427140 2.581682 16 H 3.910122 3.231457 2.200278 2.328180 2.775791 17 C 2.832819 2.947216 2.869045 2.912256 2.335332 18 H 3.497963 3.852921 3.586003 3.205953 2.313189 19 C 2.879933 3.093714 3.654533 4.085433 3.529091 20 C 3.329743 2.393089 2.523227 3.548206 3.835791 21 O 4.091813 2.810531 2.849998 4.108361 4.719612 22 O 3.329610 3.948375 4.701357 5.002053 4.200123 23 O 3.255850 2.841093 3.524030 4.408379 4.291129 6 7 8 9 10 6 C 0.000000 7 H 3.826542 0.000000 8 H 2.930995 2.593507 0.000000 9 H 3.406430 2.454172 1.736820 0.000000 10 H 2.113032 3.840802 2.992436 2.356218 0.000000 11 H 2.195135 4.235668 2.241278 2.532156 1.776061 12 H 3.412654 2.548731 4.230936 4.061202 3.945321 13 H 2.209074 4.278095 4.582630 4.904470 3.726089 14 H 1.078583 4.904659 3.777095 4.288540 2.619597 15 C 2.687206 2.608820 2.287844 3.526717 3.999268 16 H 3.362223 2.538713 3.159805 4.137457 4.665489 17 C 1.982592 3.741231 2.736496 4.027975 3.784172 18 H 2.243003 4.478732 3.777975 4.929911 4.309100 19 C 2.592431 4.465039 2.523204 4.043219 3.942891 20 C 3.517043 2.827806 1.585398 3.174432 4.309315 21 O 4.534407 2.683842 2.060348 3.238017 4.943085 22 O 3.024561 5.579662 3.461637 4.801215 4.276844 23 O 3.501012 4.050079 1.889436 3.598662 4.321276 11 12 13 14 15 11 H 0.000000 12 H 4.916399 0.000000 13 H 4.373567 2.507934 0.000000 14 H 2.509584 4.305484 2.552912 0.000000 15 C 3.615234 3.246883 3.318376 3.543759 0.000000 16 H 4.568896 2.819984 3.310971 4.235754 1.074794 17 C 3.170010 3.838400 2.913184 2.511605 1.373012 18 H 3.892598 3.978396 2.469402 2.460306 2.171025 19 C 2.665747 5.106802 4.202413 2.848713 2.351168 20 C 3.490596 4.402896 4.709785 4.327441 1.525206 21 O 4.265430 4.807869 5.631981 5.424745 2.478508 22 O 2.823887 6.036566 4.745201 2.836243 3.541783 23 O 2.980281 5.396223 5.130806 4.018959 2.426362 16 17 18 19 20 16 H 0.000000 17 C 2.179219 0.000000 18 H 2.604510 1.074791 0.000000 19 C 3.367379 1.505767 2.272803 0.000000 20 C 2.307023 2.319794 3.336229 2.300757 0.000000 21 O 2.913090 3.515860 4.505913 3.486818 1.238015 22 O 4.530359 2.464685 2.875964 1.237831 3.489519 23 O 3.420703 2.393882 3.381488 1.439569 1.443017 21 22 23 21 O 0.000000 22 O 4.622359 0.000000 23 O 2.357841 2.360748 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 0.704693 -0.796060 1.554802 2 6 0 0.533260 0.701050 1.341778 3 6 0 1.390235 1.212096 0.199978 4 6 0 2.348592 0.378174 -0.464638 5 6 0 2.006878 -0.966964 -0.622233 6 6 0 0.976299 -1.504724 0.232955 7 1 0 1.520945 2.282729 0.201503 8 1 0 -0.480825 0.891052 1.086055 9 1 0 0.746814 1.214969 2.271182 10 1 0 1.556119 -0.996765 2.200362 11 1 0 -0.208493 -1.118657 2.040118 12 1 0 3.259087 0.770608 -0.888626 13 1 0 2.511202 -1.577524 -1.354111 14 1 0 0.788084 -2.566637 0.248974 15 6 0 0.025037 0.608596 -1.127212 16 1 0 0.633645 1.101685 -1.863175 17 6 0 -0.265831 -0.733082 -1.105833 18 1 0 0.091133 -1.445441 -1.827149 19 6 0 -1.505912 -0.963738 -0.283438 20 6 0 -1.076037 1.296095 -0.326442 21 8 0 -1.144990 2.494639 -0.024091 22 8 0 -1.993963 -2.048315 0.059670 23 8 0 -2.016171 0.310591 0.150243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2001971 1.0318131 0.7457138 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 481.0127644349 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) = 0.433750894296E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0009 ********************************************************************** 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 -- -1.58689 -1.43993 -1.43377 -1.36733 -1.23842 Alpha occ. eigenvalues -- -1.19420 -1.18193 -0.95588 -0.90401 -0.87890 Alpha occ. eigenvalues -- -0.82656 -0.81865 -0.69019 -0.68169 -0.66203 Alpha occ. eigenvalues -- -0.64520 -0.63539 -0.59533 -0.57497 -0.56573 Alpha occ. eigenvalues -- -0.55805 -0.55306 -0.54014 -0.52820 -0.52726 Alpha occ. eigenvalues -- -0.48432 -0.46756 -0.45902 -0.45708 -0.44727 Alpha occ. eigenvalues -- -0.43150 -0.42587 -0.35478 -0.35318 Alpha virt. eigenvalues -- -0.02389 -0.01718 0.02466 0.03903 0.05101 Alpha virt. eigenvalues -- 0.06679 0.08386 0.10109 0.11255 0.11510 Alpha virt. eigenvalues -- 0.12490 0.12947 0.13408 0.14043 0.14401 Alpha virt. eigenvalues -- 0.14586 0.15011 0.15638 0.15852 0.16050 Alpha virt. eigenvalues -- 0.16347 0.16530 0.17373 0.18009 0.18315 Alpha virt. eigenvalues -- 0.18918 0.21726 0.22118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157150 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.178113 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.051958 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.177739 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165008 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.057273 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855543 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.888084 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890903 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.894504 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.888625 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854407 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 H 0.857527 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857761 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.229075 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825847 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.202032 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832123 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.666691 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.657776 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.287960 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.271123 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.252775 Mulliken charges: 1 1 C -0.157150 2 C -0.178113 3 C -0.051958 4 C -0.177739 5 C -0.165008 6 C -0.057273 7 H 0.144457 8 H 0.111916 9 H 0.109097 10 H 0.105496 11 H 0.111375 12 H 0.145593 13 H 0.142473 14 H 0.142239 15 C -0.229075 16 H 0.174153 17 C -0.202032 18 H 0.167877 19 C 0.333309 20 C 0.342224 21 O -0.287960 22 O -0.271123 23 O -0.252775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059721 2 C 0.042899 3 C 0.092499 4 C -0.032147 5 C -0.022535 6 C 0.084967 15 C -0.054923 17 C -0.034155 19 C 0.333309 20 C 0.342224 21 O -0.287960 22 O -0.271123 23 O -0.252775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6672 Y= -0.9607 Z= -1.0155 Tot= 4.8720 N-N= 4.810127644349D+02 E-N=-8.636588355054D+02 KE=-4.735138682677D+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 0.037585412 -0.011299865 0.018346382 2 6 0.042853649 0.016356261 -0.065574567 3 6 0.002861836 0.042800236 -0.000734487 4 6 -0.019231374 0.032803677 -0.004491424 5 6 -0.020454492 -0.019033493 -0.054006719 6 6 0.006957423 -0.039179217 0.009451876 7 1 0.002604196 -0.016147701 0.005313998 8 1 -0.046037388 -0.000041115 -0.008961355 9 1 -0.013441206 -0.014832489 -0.018997283 10 1 -0.001128545 0.003187955 -0.024061190 11 1 -0.017746516 0.020540097 0.009694722 12 1 0.010848917 -0.009803791 0.001985113 13 1 0.009736760 0.009063192 -0.001546257 14 1 0.001255729 0.015341874 0.005410689 15 6 -0.032574658 -0.086456295 0.009779707 16 1 0.012765478 -0.011407391 0.022214777 17 6 -0.035599847 0.074030999 -0.016478371 18 1 0.012108656 0.011753745 0.021121518 19 6 0.000529303 0.011904777 0.007164200 20 6 0.023462523 -0.025873444 0.043352196 21 8 -0.002202163 0.028882099 0.025013352 22 8 -0.001092953 -0.046620322 0.005059289 23 8 0.025939259 0.014030213 0.010943834 ------------------------------------------------------------------- Cartesian Forces: Max 0.086456295 RMS 0.026213949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063807794 RMS 0.013455123 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 --- 0.00708 0.00880 0.01124 0.01640 0.01765 Eigenvalues --- 0.01930 0.02022 0.02290 0.02707 0.02893 Eigenvalues --- 0.03188 0.03541 0.03613 0.04074 0.04272 Eigenvalues --- 0.04478 0.04961 0.05072 0.05501 0.06241 Eigenvalues --- 0.06751 0.06961 0.07511 0.07807 0.07978 Eigenvalues --- 0.08652 0.08690 0.09223 0.09326 0.09971 Eigenvalues --- 0.11017 0.11776 0.13011 0.14756 0.15943 Eigenvalues --- 0.15999 0.17310 0.18244 0.18991 0.24735 Eigenvalues --- 0.24909 0.25449 0.26675 0.28948 0.30264 Eigenvalues --- 0.32426 0.34845 0.35137 0.35323 0.35596 Eigenvalues --- 0.35600 0.36164 0.36166 0.36197 0.36198 Eigenvalues --- 0.36630 0.36631 0.36796 0.38030 0.41424 Eigenvalues --- 0.45465 0.87811 0.878891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D66 D67 D65 D29 D95 1 0.24861 0.24495 0.23738 -0.22326 0.20691 D30 D28 D93 D92 D80 1 -0.19937 -0.19743 0.18762 -0.17895 -0.16369 QST in optimization variable space. Eigenvectors 1 and 17 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00758 -0.00758 0.04684 0.04961 2 R2 0.01154 0.01154 -0.00282 0.00880 3 R3 -0.01065 -0.01065 0.00353 0.01124 4 R4 -0.00824 -0.00824 -0.00179 0.01640 5 R5 -0.00235 -0.00235 0.00049 0.01765 6 R6 -0.01420 -0.01420 -0.00725 0.01930 7 R7 -0.00824 -0.00824 0.00838 0.02022 8 R8 0.05479 0.05479 0.00082 0.02290 9 R9 -0.00532 -0.00532 0.01099 0.02707 10 R10 -0.23782 -0.23782 -0.00348 0.02893 11 R11 -0.04343 -0.04343 -0.00290 0.03188 12 R12 -0.00516 -0.00516 0.00696 0.03541 13 R13 0.06016 0.06016 -0.00013 0.03613 14 R14 -0.00516 -0.00516 -0.00356 0.04074 15 R15 -0.00532 -0.00532 -0.00329 0.04272 16 R16 -0.27775 -0.27775 -0.00211 0.04478 17 R17 0.32977 0.32977 -0.00326 0.00708 18 R18 -0.00297 -0.00297 0.00226 0.05072 19 R19 0.01463 0.01463 -0.00445 0.05501 20 R20 0.01565 0.01565 -0.00210 0.06241 21 R21 -0.00297 -0.00297 0.00160 0.06751 22 R22 0.01295 0.01295 -0.00379 0.06961 23 R23 0.01276 0.01276 0.00286 0.07511 24 R24 0.00291 0.00291 0.00216 0.07807 25 R25 0.01264 0.01264 0.00386 0.07978 26 R26 0.00476 0.00476 0.01025 0.08652 27 A1 -0.01009 -0.01009 -0.00473 0.08690 28 A2 0.00665 0.00665 0.01397 0.09223 29 A3 -0.00979 -0.00979 0.03760 0.09326 30 A4 -0.01048 -0.01048 -0.00301 0.09971 31 A5 0.01208 0.01208 0.00151 0.11017 32 A6 0.01242 0.01242 -0.00030 0.11776 33 A7 -0.01695 -0.01695 0.01603 0.13011 34 A8 0.00539 0.00539 -0.00252 0.14756 35 A9 -0.00107 -0.00107 -0.00207 0.15943 36 A10 -0.00704 -0.00704 0.00195 0.15999 37 A11 0.01288 0.01288 0.01194 0.17310 38 A12 0.00746 0.00746 0.00462 0.18244 39 A13 -0.02130 -0.02130 -0.00741 0.18991 40 A14 -0.01888 -0.01888 0.00155 0.24735 41 A15 0.06774 0.06774 -0.01631 0.24909 42 A16 -0.02339 -0.02339 -0.00046 0.25449 43 A17 0.09735 0.09735 0.00346 0.26675 44 A18 -0.01766 -0.01766 0.00217 0.28948 45 A19 -0.02949 -0.02949 -0.00131 0.30264 46 A20 0.01139 0.01139 -0.03140 0.32426 47 A21 0.01803 0.01803 0.03431 0.34845 48 A22 -0.02616 -0.02616 0.01200 0.35137 49 A23 0.01650 0.01650 0.00802 0.35323 50 A24 0.00967 0.00967 0.01925 0.35596 51 A25 -0.03443 -0.03443 0.00017 0.35600 52 A26 -0.02688 -0.02688 0.01160 0.36164 53 A27 0.03406 0.03406 -0.00003 0.36166 54 A28 -0.02202 -0.02202 0.00824 0.36197 55 A29 0.09063 0.09063 0.00025 0.36198 56 A30 0.02933 0.02933 0.01204 0.36630 57 A31 -0.06290 -0.06290 0.00340 0.36631 58 A32 0.08019 0.08019 0.00036 0.36796 59 A33 -0.01449 -0.01449 -0.00160 0.38030 60 A34 0.08647 0.08647 -0.01600 0.41424 61 A35 -0.04071 -0.04071 0.01824 0.45465 62 A36 -0.01096 -0.01096 -0.01756 0.87811 63 A37 -0.01205 -0.01205 -0.01875 0.87889 64 A38 0.02806 0.02806 0.000001000.00000 65 A39 0.04492 0.04492 0.000001000.00000 66 A40 0.07792 0.07792 0.000001000.00000 67 A41 -0.03788 -0.03788 0.000001000.00000 68 A42 -0.00467 -0.00467 0.000001000.00000 69 A43 -0.01281 -0.01281 0.000001000.00000 70 A44 -0.01852 -0.01852 0.000001000.00000 71 A45 0.01446 0.01446 0.000001000.00000 72 A46 0.00376 0.00376 0.000001000.00000 73 A47 -0.07133 -0.07133 0.000001000.00000 74 A48 -0.00271 -0.00271 0.000001000.00000 75 A49 0.07592 0.07592 0.000001000.00000 76 A50 -0.02017 -0.02017 0.000001000.00000 77 A51 0.01776 0.01776 0.000001000.00000 78 A52 0.00190 0.00190 0.000001000.00000 79 A53 -0.01718 -0.01718 0.000001000.00000 80 D1 0.05273 0.05273 0.000001000.00000 81 D2 0.03741 0.03741 0.000001000.00000 82 D3 0.04873 0.04873 0.000001000.00000 83 D4 0.03753 0.03753 0.000001000.00000 84 D5 0.02220 0.02220 0.000001000.00000 85 D6 0.03353 0.03353 0.000001000.00000 86 D7 0.05002 0.05002 0.000001000.00000 87 D8 0.03469 0.03469 0.000001000.00000 88 D9 0.04602 0.04602 0.000001000.00000 89 D10 0.11759 0.11759 0.000001000.00000 90 D11 -0.04014 -0.04014 0.000001000.00000 91 D12 0.00361 0.00361 0.000001000.00000 92 D13 0.12185 0.12185 0.000001000.00000 93 D14 -0.03589 -0.03589 0.000001000.00000 94 D15 0.00787 0.00787 0.000001000.00000 95 D16 0.10607 0.10607 0.000001000.00000 96 D17 -0.05167 -0.05167 0.000001000.00000 97 D18 -0.00791 -0.00791 0.000001000.00000 98 D19 -0.21414 -0.21414 0.000001000.00000 99 D20 -0.04737 -0.04737 0.000001000.00000 100 D21 -0.05679 -0.05679 0.000001000.00000 101 D22 -0.20648 -0.20648 0.000001000.00000 102 D23 -0.03971 -0.03971 0.000001000.00000 103 D24 -0.04913 -0.04913 0.000001000.00000 104 D25 -0.21855 -0.21855 0.000001000.00000 105 D26 -0.05179 -0.05179 0.000001000.00000 106 D27 -0.06121 -0.06121 0.000001000.00000 107 D28 0.08204 0.08204 0.000001000.00000 108 D29 0.06074 0.06074 0.000001000.00000 109 D30 0.07627 0.07627 0.000001000.00000 110 D31 0.21861 0.21861 0.000001000.00000 111 D32 0.21812 0.21812 0.000001000.00000 112 D33 0.04307 0.04307 0.000001000.00000 113 D34 0.04258 0.04258 0.000001000.00000 114 D35 0.07706 0.07706 0.000001000.00000 115 D36 0.07658 0.07658 0.000001000.00000 116 D37 0.01860 0.01860 0.000001000.00000 117 D38 0.01189 0.01189 0.000001000.00000 118 D39 0.03956 0.03956 0.000001000.00000 119 D40 -0.00458 -0.00458 0.000001000.00000 120 D41 -0.01129 -0.01129 0.000001000.00000 121 D42 0.01639 0.01639 0.000001000.00000 122 D43 0.01154 0.01154 0.000001000.00000 123 D44 0.00483 0.00483 0.000001000.00000 124 D45 0.03250 0.03250 0.000001000.00000 125 D46 -0.02579 -0.02579 0.000001000.00000 126 D47 -0.02730 -0.02730 0.000001000.00000 127 D48 -0.02505 -0.02505 0.000001000.00000 128 D49 -0.02656 -0.02656 0.000001000.00000 129 D50 -0.12185 -0.12185 0.000001000.00000 130 D51 0.04678 0.04678 0.000001000.00000 131 D52 -0.03769 -0.03769 0.000001000.00000 132 D53 -0.12027 -0.12027 0.000001000.00000 133 D54 0.04835 0.04835 0.000001000.00000 134 D55 -0.03611 -0.03611 0.000001000.00000 135 D56 0.00626 0.00626 0.000001000.00000 136 D57 -0.01420 -0.01420 0.000001000.00000 137 D58 -0.01956 -0.01956 0.000001000.00000 138 D59 0.01397 0.01397 0.000001000.00000 139 D60 -0.00649 -0.00649 0.000001000.00000 140 D61 -0.01185 -0.01185 0.000001000.00000 141 D62 0.00954 0.00954 0.000001000.00000 142 D63 -0.01093 -0.01093 0.000001000.00000 143 D64 -0.01629 -0.01629 0.000001000.00000 144 D65 -0.11568 -0.11568 0.000001000.00000 145 D66 -0.08580 -0.08580 0.000001000.00000 146 D67 -0.08159 -0.08159 0.000001000.00000 147 D68 -0.01495 -0.01495 0.000001000.00000 148 D69 -0.07836 -0.07836 0.000001000.00000 149 D70 0.08178 0.08178 0.000001000.00000 150 D71 0.05752 0.05752 0.000001000.00000 151 D72 -0.00589 -0.00589 0.000001000.00000 152 D73 0.15425 0.15425 0.000001000.00000 153 D74 -0.10417 -0.10417 0.000001000.00000 154 D75 -0.16758 -0.16758 0.000001000.00000 155 D76 -0.00744 -0.00744 0.000001000.00000 156 D77 -0.02822 -0.02822 0.000001000.00000 157 D78 -0.02179 -0.02179 0.000001000.00000 158 D79 -0.12210 -0.12210 0.000001000.00000 159 D80 -0.18450 -0.18450 0.000001000.00000 160 D81 -0.17807 -0.17807 0.000001000.00000 161 D82 0.04558 0.04558 0.000001000.00000 162 D83 -0.01682 -0.01682 0.000001000.00000 163 D84 -0.01039 -0.01039 0.000001000.00000 164 D85 0.08804 0.08804 0.000001000.00000 165 D86 0.08399 0.08399 0.000001000.00000 166 D87 0.02762 0.02762 0.000001000.00000 167 D88 0.02358 0.02358 0.000001000.00000 168 D89 0.19026 0.19026 0.000001000.00000 169 D90 0.18622 0.18622 0.000001000.00000 170 D91 -0.02842 -0.02842 0.000001000.00000 171 D92 -0.03346 -0.03346 0.000001000.00000 172 D93 0.07858 0.07858 0.000001000.00000 173 D94 0.02405 0.02405 0.000001000.00000 174 D95 0.03149 0.03149 0.000001000.00000 RFO step: Lambda0=7.781183088D-02 Lambda=-3.46831065D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.02724945 RMS(Int)= 0.00091566 Iteration 2 RMS(Cart)= 0.00085220 RMS(Int)= 0.00041658 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00041658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87593 -0.00251 0.00000 0.00460 0.00483 2.88076 R2 2.88036 -0.01578 0.00000 -0.01185 -0.01191 2.86845 R3 2.05447 0.02425 0.00000 0.01462 0.01462 2.06909 R4 2.04711 0.02687 0.00000 0.01428 0.01428 2.06139 R5 2.86546 -0.01358 0.00000 -0.00227 -0.00234 2.86312 R6 2.00868 0.05453 0.00000 0.02871 0.02896 2.03765 R7 2.04711 0.02725 0.00000 0.01442 0.01442 2.06154 R8 2.70936 0.00306 0.00000 -0.02762 -0.02791 2.68145 R9 2.03823 0.01589 0.00000 0.00859 0.00859 2.04681 R10 3.77445 0.02723 0.00000 0.16097 0.16104 3.93549 R11 2.63954 -0.01667 0.00000 0.01359 0.01373 2.65327 R12 2.03773 0.01231 0.00000 0.00717 0.00717 2.04490 R13 2.72712 -0.00338 0.00000 -0.03394 -0.03356 2.69356 R14 2.03773 0.01288 0.00000 0.00738 0.00738 2.04511 R15 2.03823 0.01563 0.00000 0.00849 0.00849 2.04671 R16 3.74656 0.02429 0.00000 0.17867 0.17839 3.92495 R17 2.99597 0.06381 0.00000 -0.10191 -0.10168 2.89429 R18 2.03107 0.01683 0.00000 0.00768 0.00768 2.03874 R19 2.59462 0.06271 0.00000 0.01426 0.01445 2.60906 R20 2.88222 -0.00860 0.00000 -0.01260 -0.01272 2.86951 R21 2.03106 0.01866 0.00000 0.00835 0.00835 2.03941 R22 2.84549 -0.00913 0.00000 -0.00997 -0.00987 2.83562 R23 2.33916 -0.04242 0.00000 -0.01316 -0.01316 2.32601 R24 2.72039 -0.02332 0.00000 -0.01242 -0.01275 2.70764 R25 2.33951 -0.02744 0.00000 -0.01069 -0.01069 2.32882 R26 2.72691 -0.01167 0.00000 -0.00852 -0.00882 2.71809 A1 1.93484 0.00629 0.00000 0.00670 0.00632 1.94116 A2 1.93151 -0.00169 0.00000 -0.00189 -0.00188 1.92963 A3 1.83454 0.00381 0.00000 0.01106 0.01130 1.84584 A4 1.86457 -0.00190 0.00000 0.00332 0.00339 1.86796 A5 1.98262 -0.00676 0.00000 -0.01118 -0.01111 1.97151 A6 1.91684 0.00027 0.00000 -0.00828 -0.00836 1.90848 A7 1.95334 -0.00084 0.00000 0.00703 0.00609 1.95943 A8 1.89334 -0.00691 0.00000 -0.00986 -0.00880 1.88455 A9 1.90116 0.00383 0.00000 0.00896 0.00894 1.91010 A10 1.87316 -0.00018 0.00000 0.00388 0.00372 1.87689 A11 1.95490 0.00034 0.00000 -0.00626 -0.00576 1.94914 A12 1.88565 0.00355 0.00000 -0.00458 -0.00499 1.88066 A13 2.13034 -0.00936 0.00000 0.00777 0.00565 2.13599 A14 1.98446 0.00135 0.00000 0.01035 0.00997 1.99443 A15 1.58302 0.00964 0.00000 -0.02717 -0.02698 1.55604 A16 2.09094 0.00379 0.00000 0.01054 0.01024 2.10119 A17 1.54391 0.01288 0.00000 -0.03709 -0.03705 1.50686 A18 1.96459 -0.01500 0.00000 -0.00305 -0.00277 1.96182 A19 2.03634 0.00561 0.00000 0.01910 0.01815 2.05449 A20 2.13529 -0.00585 0.00000 -0.01018 -0.00967 2.12563 A21 2.10910 0.00027 0.00000 -0.00913 -0.00867 2.10043 A22 2.05636 0.00113 0.00000 0.01363 0.01309 2.06944 A23 2.10301 0.00241 0.00000 -0.00625 -0.00606 2.09694 A24 2.12376 -0.00347 0.00000 -0.00716 -0.00698 2.11677 A25 2.05773 -0.01095 0.00000 0.01093 0.01010 2.06783 A26 1.99739 0.00104 0.00000 0.01403 0.01349 2.01088 A27 1.86818 0.00529 0.00000 -0.01373 -0.01368 1.85450 A28 2.09473 0.00257 0.00000 0.01019 0.00920 2.10394 A29 1.47286 0.01791 0.00000 -0.02731 -0.02710 1.44576 A30 1.85865 -0.00981 0.00000 -0.02393 -0.02390 1.83475 A31 2.23723 -0.00441 0.00000 0.03539 0.03543 2.27266 A32 1.50008 0.00457 0.00000 -0.03547 -0.03482 1.46526 A33 2.01496 -0.01903 0.00000 -0.00908 -0.00909 2.00588 A34 1.57917 0.02441 0.00000 -0.02842 -0.02868 1.55049 A35 2.18821 0.00382 0.00000 0.02433 0.02315 2.21136 A36 2.16700 0.00062 0.00000 0.00233 0.00059 2.16759 A37 1.85392 -0.00826 0.00000 0.00353 0.00329 1.85721 A38 1.83187 -0.00510 0.00000 -0.01393 -0.01384 1.81803 A39 1.55794 -0.00149 0.00000 -0.02071 -0.02052 1.53742 A40 1.65845 0.02378 0.00000 -0.02608 -0.02631 1.63214 A41 2.17348 0.00503 0.00000 0.02433 0.02363 2.19711 A42 1.90992 -0.01213 0.00000 -0.00380 -0.00402 1.90590 A43 2.13950 0.00140 0.00000 0.00178 0.00064 2.14013 A44 2.22725 0.02146 0.00000 0.02047 0.02028 2.24753 A45 1.89742 0.00368 0.00000 -0.00425 -0.00406 1.89336 A46 2.15599 -0.02476 0.00000 -0.01481 -0.01500 2.14099 A47 1.65246 -0.01247 0.00000 0.02621 0.02604 1.67850 A48 1.62148 0.00894 0.00000 0.01946 0.01836 1.63984 A49 1.34468 0.00920 0.00000 -0.02467 -0.02405 1.32063 A50 2.22033 0.01376 0.00000 0.02209 0.02151 2.24185 A51 1.91339 -0.00134 0.00000 -0.00865 -0.00834 1.90505 A52 2.14624 -0.01164 0.00000 -0.01095 -0.01117 2.13508 A53 1.84846 0.01799 0.00000 0.01401 0.01385 1.86231 D1 -0.56984 0.00329 0.00000 -0.02038 -0.02023 -0.59006 D2 1.49355 -0.00182 0.00000 -0.01769 -0.01765 1.47591 D3 -2.74107 0.00067 0.00000 -0.02371 -0.02362 -2.76469 D4 1.49583 0.00384 0.00000 -0.01321 -0.01319 1.48265 D5 -2.72396 -0.00127 0.00000 -0.01052 -0.01061 -2.73457 D6 -0.67540 0.00122 0.00000 -0.01653 -0.01658 -0.69198 D7 -2.71891 0.00549 0.00000 -0.01763 -0.01757 -2.73648 D8 -0.65552 0.00038 0.00000 -0.01494 -0.01499 -0.67051 D9 1.39304 0.00287 0.00000 -0.02095 -0.02097 1.37207 D10 0.86501 0.01077 0.00000 -0.04528 -0.04558 0.81943 D11 -2.80728 -0.00158 0.00000 0.02160 0.02172 -2.78556 D12 -0.75234 -0.00961 0.00000 -0.00923 -0.00940 -0.76174 D13 -1.24082 0.01037 0.00000 -0.04891 -0.04909 -1.28991 D14 1.37007 -0.00198 0.00000 0.01797 0.01821 1.38828 D15 -2.85817 -0.01000 0.00000 -0.01287 -0.01292 -2.87109 D16 2.92608 0.01554 0.00000 -0.03391 -0.03417 2.89191 D17 -0.74621 0.00319 0.00000 0.03297 0.03313 -0.71309 D18 1.30872 -0.00484 0.00000 0.00214 0.00200 1.31073 D19 -0.11848 -0.01469 0.00000 0.09533 0.09558 -0.02290 D20 -2.84581 -0.00512 0.00000 0.02008 0.02027 -2.82554 D21 1.42824 0.00656 0.00000 0.03453 0.03452 1.46276 D22 -2.19384 -0.00564 0.00000 0.10087 0.10045 -2.09339 D23 1.36202 0.00393 0.00000 0.02562 0.02514 1.38716 D24 -0.64712 0.01561 0.00000 0.04007 0.03940 -0.60772 D25 2.02248 -0.01006 0.00000 0.10762 0.10751 2.12999 D26 -0.70484 -0.00048 0.00000 0.03237 0.03220 -0.67264 D27 -2.71398 0.01120 0.00000 0.04682 0.04646 -2.66752 D28 -1.87369 0.00149 0.00000 -0.04037 -0.04074 -1.91443 D29 0.23990 -0.00352 0.00000 -0.03529 -0.03629 0.20361 D30 2.35103 -0.00124 0.00000 -0.04310 -0.04384 2.30720 D31 0.62045 0.00843 0.00000 -0.11196 -0.11221 0.50824 D32 -2.59572 0.00885 0.00000 -0.11551 -0.11540 -2.71112 D33 -2.95982 -0.00253 0.00000 -0.03236 -0.03259 -2.99240 D34 0.10720 -0.00210 0.00000 -0.03592 -0.03578 0.07142 D35 -0.94793 -0.01128 0.00000 -0.05644 -0.05648 -1.00441 D36 2.11909 -0.01085 0.00000 -0.05999 -0.05967 2.05941 D37 3.02911 -0.00085 0.00000 -0.01709 -0.01702 3.01209 D38 -1.02843 0.00075 0.00000 -0.01118 -0.01139 -1.03982 D39 0.86111 0.00065 0.00000 -0.02305 -0.02317 0.83794 D40 -1.12385 -0.01048 0.00000 -0.00858 -0.00877 -1.13262 D41 1.10179 -0.00888 0.00000 -0.00266 -0.00313 1.09866 D42 2.99133 -0.00898 0.00000 -0.01453 -0.01491 2.97642 D43 1.00227 -0.00360 0.00000 -0.01512 -0.01502 0.98725 D44 -3.05527 -0.00200 0.00000 -0.00921 -0.00939 -3.06466 D45 -1.16573 -0.00210 0.00000 -0.02108 -0.02117 -1.18690 D46 -0.34089 0.00792 0.00000 0.03601 0.03667 -0.30422 D47 2.81301 0.00116 0.00000 0.01551 0.01616 2.82917 D48 2.87408 0.00779 0.00000 0.03958 0.03989 2.91397 D49 -0.25520 0.00102 0.00000 0.01908 0.01938 -0.23583 D50 -0.39851 -0.01701 0.00000 0.03203 0.03254 -0.36597 D51 -2.97895 -0.00314 0.00000 -0.03991 -0.03981 -3.01876 D52 1.45726 -0.00222 0.00000 0.00277 0.00311 1.46037 D53 2.73062 -0.01012 0.00000 0.05279 0.05330 2.78392 D54 0.15018 0.00375 0.00000 -0.01915 -0.01905 0.13113 D55 -1.69680 0.00467 0.00000 0.02354 0.02387 -1.67293 D56 1.02600 -0.00099 0.00000 -0.00407 -0.00393 1.02208 D57 -3.06354 0.00292 0.00000 0.01240 0.01230 -3.05124 D58 -0.92287 0.00516 0.00000 0.01113 0.01089 -0.91198 D59 -1.02464 0.00494 0.00000 -0.00681 -0.00652 -1.03115 D60 1.16901 0.00885 0.00000 0.00967 0.00971 1.17872 D61 -2.97351 0.01109 0.00000 0.00840 0.00830 -2.96521 D62 -3.11348 -0.00230 0.00000 -0.00834 -0.00820 -3.12168 D63 -0.91984 0.00161 0.00000 0.00814 0.00802 -0.91181 D64 1.22084 0.00385 0.00000 0.00687 0.00661 1.22745 D65 0.48403 -0.00867 0.00000 0.05406 0.05437 0.53840 D66 -1.74507 -0.02227 0.00000 0.02560 0.02543 -1.71963 D67 2.38798 -0.00730 0.00000 0.03937 0.03951 2.42749 D68 -0.06985 0.00093 0.00000 0.01306 0.01277 -0.05709 D69 -1.80913 0.00468 0.00000 0.04036 0.04065 -1.76847 D70 1.69244 0.02118 0.00000 -0.02300 -0.02325 1.66919 D71 1.74528 -0.00632 0.00000 -0.02795 -0.02860 1.71668 D72 0.00601 -0.00257 0.00000 -0.00065 -0.00071 0.00529 D73 -2.77561 0.01394 0.00000 -0.06401 -0.06462 -2.84024 D74 -1.78931 -0.01625 0.00000 0.04766 0.04764 -1.74167 D75 2.75460 -0.01251 0.00000 0.07496 0.07552 2.83013 D76 -0.02701 0.00400 0.00000 0.01160 0.01162 -0.01540 D77 1.01259 0.01789 0.00000 0.04629 0.04678 1.05937 D78 -2.04412 0.00834 0.00000 0.01446 0.01457 -2.02955 D79 -2.17553 -0.00834 0.00000 0.05964 0.05961 -2.11592 D80 -0.47841 -0.00421 0.00000 0.10862 0.10863 -0.36978 D81 2.74806 -0.01376 0.00000 0.07679 0.07643 2.82449 D82 1.35301 0.00050 0.00000 -0.02107 -0.02062 1.33239 D83 3.05012 0.00462 0.00000 0.02791 0.02840 3.07853 D84 -0.00659 -0.00493 0.00000 -0.00392 -0.00380 -0.01039 D85 -1.13292 -0.00469 0.00000 -0.06218 -0.06209 -1.19500 D86 1.93387 -0.00021 0.00000 -0.04214 -0.04185 1.89202 D87 -3.01445 -0.00616 0.00000 -0.03596 -0.03620 -3.05065 D88 0.05234 -0.00169 0.00000 -0.01592 -0.01597 0.03638 D89 0.47874 0.00898 0.00000 -0.10343 -0.10333 0.37542 D90 -2.73765 0.01346 0.00000 -0.08340 -0.08309 -2.82074 D91 -0.05389 -0.00243 0.00000 0.01212 0.01238 -0.04150 D92 3.01663 0.00417 0.00000 0.03297 0.03293 3.04956 D93 -1.53945 0.01428 0.00000 -0.02707 -0.02752 -1.56697 D94 0.03816 0.00431 0.00000 -0.00540 -0.00562 0.03254 D95 -3.02287 -0.00621 0.00000 -0.03753 -0.03736 -3.06023 Item Value Threshold Converged? Maximum Force 0.063808 0.000450 NO RMS Force 0.013455 0.000300 NO Maximum Displacement 0.142285 0.001800 NO RMS Displacement 0.027295 0.001200 NO Predicted change in Energy= 9.046300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140859 0.766667 -0.251920 2 6 0 -1.219031 -0.707460 0.128514 3 6 0 0.141349 -1.374448 0.124059 4 6 0 1.327182 -0.679793 -0.229091 5 6 0 1.373362 0.701364 0.019154 6 6 0 0.148623 1.394687 0.244979 7 1 0 0.106722 -2.456185 0.081536 8 1 0 -1.609281 -0.772032 1.131616 9 1 0 -1.919767 -1.216884 -0.534478 10 1 0 -1.156052 0.884196 -1.340403 11 1 0 -2.031681 1.230220 0.174099 12 1 0 2.198830 -1.196430 -0.608939 13 1 0 2.324198 1.217603 0.044053 14 1 0 0.134368 2.474586 0.326622 15 6 0 0.460871 -0.665861 2.056135 16 1 0 1.344721 -1.283071 2.013831 17 6 0 0.419312 0.708008 2.186396 18 1 0 1.274166 1.362581 2.260204 19 6 0 -0.955757 1.120969 2.622606 20 6 0 -0.917964 -1.174854 2.437597 21 8 0 -1.343818 -2.330867 2.406160 22 8 0 -1.411931 2.255652 2.762032 23 8 0 -1.748280 -0.058891 2.803736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524431 0.000000 3 C 2.523844 1.515099 0.000000 4 C 2.860768 2.571350 1.418964 0.000000 5 C 2.529635 2.952498 2.416166 1.404049 0.000000 6 C 1.517920 2.510590 2.771783 2.432532 1.425370 7 H 3.471949 2.194964 1.083126 2.177516 3.402703 8 H 2.121600 1.078276 2.107790 3.237722 3.507795 9 H 2.149654 1.090918 2.169492 3.305209 3.851089 10 H 1.094916 2.166806 2.988204 3.138077 2.877456 11 H 1.090842 2.101685 3.392470 3.884928 3.449349 12 H 3.890339 3.530538 2.191393 1.082113 2.162758 13 H 3.506789 4.033295 3.389684 2.160732 1.082226 14 H 2.208597 3.463575 3.854366 3.417854 2.184938 15 C 3.153537 2.557249 2.082572 2.443961 2.617487 16 H 3.938676 3.233972 2.242252 2.322703 2.813813 17 C 2.895334 2.987071 2.943997 2.929982 2.367951 18 H 3.535283 3.878815 3.652084 3.220356 2.338664 19 C 2.902187 3.103701 3.697767 4.072680 3.518355 20 C 3.324558 2.375072 2.552340 3.520935 3.823511 21 O 4.086722 2.799767 2.885905 4.099370 4.719671 22 O 3.372605 3.968962 4.748600 5.006635 4.206785 23 O 3.222970 2.803134 3.532995 4.363716 4.251650 6 7 8 9 10 6 C 0.000000 7 H 3.854567 0.000000 8 H 2.927631 2.623681 0.000000 9 H 3.421417 2.453976 1.752188 0.000000 10 H 2.115707 3.843781 3.009882 2.376408 0.000000 11 H 2.187647 4.262735 2.259264 2.550083 1.783305 12 H 3.412684 2.537845 4.208486 4.119321 4.014882 13 H 2.191998 4.291308 4.540231 4.926730 3.760322 14 H 1.083074 4.936935 3.772116 4.311371 2.640738 15 C 2.761095 2.688814 2.269699 3.561227 4.068610 16 H 3.424891 2.577325 3.124995 4.141877 4.711879 17 C 2.076993 3.813169 2.723650 4.071812 3.866668 18 H 2.308465 4.548900 3.760924 4.966397 4.370261 19 C 2.635846 4.514635 2.496718 4.045004 3.975125 20 C 3.542276 2.871030 1.531591 3.136656 4.309253 21 O 4.558271 2.742927 2.030985 3.196878 4.940508 22 O 3.084176 5.629633 3.444427 4.814913 4.333168 23 O 3.501195 4.074116 1.823150 3.537517 4.291158 11 12 13 14 15 11 H 0.000000 12 H 4.939534 0.000000 13 H 4.357838 2.503931 0.000000 14 H 2.502694 4.314352 2.540709 0.000000 15 C 3.653764 3.225620 3.326845 3.600031 0.000000 16 H 4.593619 2.759698 3.330582 4.293206 1.078856 17 C 3.213939 3.821971 2.911685 2.580842 1.380656 18 H 3.911263 3.954177 2.456605 2.504882 2.194919 19 C 2.676702 5.075888 4.173293 2.879617 2.349571 20 C 3.485422 4.358469 4.686632 4.345345 1.518477 21 O 4.258707 4.788333 5.623659 5.440762 2.480255 22 O 2.851841 6.026434 4.735357 2.893129 3.541315 23 O 2.942297 5.340414 5.082358 4.012351 2.409910 16 17 18 19 20 16 H 0.000000 17 C 2.202398 0.000000 18 H 2.658035 1.079208 0.000000 19 C 3.382634 1.500543 2.272062 0.000000 20 C 2.304567 2.323053 3.357898 2.303576 0.000000 21 O 2.912051 3.520183 4.529537 3.480318 1.232358 22 O 4.547691 2.465767 2.874809 1.230869 3.481039 23 O 3.418951 2.380693 3.383961 1.432820 1.438352 21 22 23 21 O 0.000000 22 O 4.600809 0.000000 23 O 2.341694 2.339226 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 0.712099 -0.793534 1.565969 2 6 0 0.561070 0.704302 1.326031 3 6 0 1.451331 1.198659 0.204171 4 6 0 2.334414 0.339669 -0.499931 5 6 0 1.976778 -1.013286 -0.613790 6 6 0 0.985478 -1.532931 0.268804 7 1 0 1.610929 2.269960 0.201586 8 1 0 -0.460506 0.893796 1.037668 9 1 0 0.749261 1.241864 2.256469 10 1 0 1.557315 -0.992819 2.232855 11 1 0 -0.212647 -1.110786 2.049839 12 1 0 3.218189 0.715377 -0.998683 13 1 0 2.444137 -1.637712 -1.364044 14 1 0 0.766232 -2.593423 0.287154 15 6 0 -0.001298 0.609252 -1.166805 16 1 0 0.633407 1.109305 -1.881665 17 6 0 -0.315040 -0.735025 -1.140416 18 1 0 0.038358 -1.480862 -1.835778 19 6 0 -1.524722 -0.942582 -0.277155 20 6 0 -1.045086 1.310183 -0.315351 21 8 0 -1.113464 2.503383 -0.014842 22 8 0 -2.056362 -1.999085 0.063727 23 8 0 -1.974527 0.335335 0.189295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1932283 1.0243075 0.7454787 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 480.3452221019 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.002297 -0.004808 0.008966 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.436917299471E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031594651 -0.010665801 0.016724243 2 6 0.037894325 0.015387307 -0.059955226 3 6 0.007469652 0.036590977 -0.021674727 4 6 -0.028131829 0.013274154 -0.004707287 5 6 -0.027150812 -0.001619304 -0.041378647 6 6 0.012684405 -0.032316655 -0.013999018 7 1 0.002069906 -0.012182915 0.004907244 8 1 -0.042657523 0.001573982 -0.029629120 9 1 -0.010153728 -0.011583515 -0.014687130 10 1 -0.001152091 0.002421798 -0.018654613 11 1 -0.013912880 0.016446262 0.007756050 12 1 0.009263765 -0.007764220 0.002600810 13 1 0.008491429 0.006743068 -0.000203102 14 1 0.000630255 0.011163919 0.006257681 15 6 -0.023384583 -0.039870487 0.030441186 16 1 0.007842844 -0.008442297 0.017248031 17 6 -0.022126330 0.029767445 0.002354401 18 1 0.007433167 0.008478745 0.014619478 19 6 0.005556900 0.003456737 0.003493940 20 6 0.030379872 -0.019776071 0.046968300 21 8 -0.004200742 0.015162029 0.024325292 22 8 -0.004532454 -0.032600140 0.003771967 23 8 0.016091803 0.016354981 0.023420246 ------------------------------------------------------------------- Cartesian Forces: Max 0.059955226 RMS 0.020786259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075544992 RMS 0.012052945 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 --- -0.01298 0.00598 0.00883 0.01134 0.01429 Eigenvalues --- 0.01744 0.01876 0.01990 0.02250 0.02742 Eigenvalues --- 0.02894 0.03129 0.03479 0.03515 0.04038 Eigenvalues --- 0.04312 0.04447 0.05094 0.05486 0.05933 Eigenvalues --- 0.06284 0.06947 0.07239 0.07693 0.07892 Eigenvalues --- 0.08053 0.08740 0.08865 0.09343 0.10139 Eigenvalues --- 0.11064 0.11953 0.13252 0.14994 0.15941 Eigenvalues --- 0.16000 0.17358 0.18240 0.18943 0.24687 Eigenvalues --- 0.24920 0.25393 0.26763 0.28923 0.30228 Eigenvalues --- 0.32482 0.34721 0.35134 0.35414 0.35599 Eigenvalues --- 0.35615 0.36166 0.36167 0.36183 0.36198 Eigenvalues --- 0.36455 0.36631 0.36643 0.38027 0.40029 Eigenvalues --- 0.45487 0.87799 0.878941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R17 R16 R10 D31 D25 1 0.34714 -0.27677 -0.23449 0.22323 -0.22258 D19 D32 D22 D89 D80 1 -0.22114 0.21560 -0.20997 0.18153 -0.17661 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01028 -0.01028 0.03920 -0.01298 2 R2 0.00867 0.00867 -0.00993 0.00598 3 R3 -0.00930 -0.00930 -0.00131 0.00883 4 R4 -0.00666 -0.00666 0.00037 0.01134 5 R5 -0.00216 -0.00216 -0.01354 0.01429 6 R6 -0.01537 -0.01537 -0.00305 0.01744 7 R7 -0.00663 -0.00663 -0.00959 0.01876 8 R8 0.05597 0.05597 -0.00628 0.01990 9 R9 -0.00441 -0.00441 -0.00238 0.02250 10 R10 -0.23449 -0.23449 -0.00631 0.02742 11 R11 -0.04670 -0.04670 -0.00729 0.02894 12 R12 -0.00449 -0.00449 -0.00540 0.03129 13 R13 0.06082 0.06082 0.01019 0.03479 14 R14 -0.00445 -0.00445 0.00139 0.03515 15 R15 -0.00443 -0.00443 -0.00504 0.04038 16 R16 -0.27677 -0.27677 0.00012 0.04312 17 R17 0.34714 0.34714 0.00200 0.04447 18 R18 -0.00194 -0.00194 0.00202 0.05094 19 R19 0.01993 0.01993 -0.00405 0.05486 20 R20 0.01752 0.01752 0.04379 0.05933 21 R21 -0.00182 -0.00182 -0.00865 0.06284 22 R22 0.01179 0.01179 -0.00886 0.06947 23 R23 0.01192 0.01192 0.01238 0.07239 24 R24 0.00276 0.00276 0.00035 0.07693 25 R25 0.01224 0.01224 0.00403 0.07892 26 R26 0.00569 0.00569 0.00226 0.08053 27 A1 -0.00935 -0.00935 -0.01150 0.08740 28 A2 0.00738 0.00738 0.00776 0.08865 29 A3 -0.01539 -0.01539 0.00648 0.09343 30 A4 -0.01062 -0.01062 -0.00253 0.10139 31 A5 0.01312 0.01312 -0.00298 0.11064 32 A6 0.01590 0.01590 0.00223 0.11953 33 A7 -0.01170 -0.01170 0.01045 0.13252 34 A8 0.00016 0.00016 0.00027 0.14994 35 A9 -0.00079 -0.00079 -0.00138 0.15941 36 A10 -0.00711 -0.00711 0.00153 0.16000 37 A11 0.01106 0.01106 0.00816 0.17358 38 A12 0.00879 0.00879 0.00270 0.18240 39 A13 -0.01275 -0.01275 -0.00743 0.18943 40 A14 -0.02211 -0.02211 -0.00278 0.24687 41 A15 0.07054 0.07054 0.01322 0.24920 42 A16 -0.01741 -0.01741 0.00051 0.25393 43 A17 0.09852 0.09852 0.00206 0.26763 44 A18 -0.02126 -0.02126 0.00245 0.28923 45 A19 -0.02723 -0.02723 -0.00215 0.30228 46 A20 0.00979 0.00979 -0.02181 0.32482 47 A21 0.01687 0.01687 0.02810 0.34721 48 A22 -0.02375 -0.02375 0.00878 0.35134 49 A23 0.01578 0.01578 0.00299 0.35414 50 A24 0.00793 0.00793 0.00244 0.35599 51 A25 -0.03063 -0.03063 0.01586 0.35615 52 A26 -0.02596 -0.02596 0.00495 0.36166 53 A27 0.03607 0.03607 0.00864 0.36167 54 A28 -0.01678 -0.01678 0.00305 0.36183 55 A29 0.09111 0.09111 0.00026 0.36198 56 A30 0.02815 0.02815 0.00503 0.36455 57 A31 -0.06352 -0.06352 0.00007 0.36631 58 A32 0.07367 0.07367 0.01024 0.36643 59 A33 -0.01837 -0.01837 0.00004 0.38027 60 A34 0.08811 0.08811 -0.00920 0.40029 61 A35 -0.03217 -0.03217 0.00975 0.45487 62 A36 -0.00193 -0.00193 -0.00928 0.87799 63 A37 -0.01376 -0.01376 -0.01316 0.87894 64 A38 0.03047 0.03047 0.000001000.00000 65 A39 0.03401 0.03401 0.000001000.00000 66 A40 0.07754 0.07754 0.000001000.00000 67 A41 -0.03256 -0.03256 0.000001000.00000 68 A42 -0.00319 -0.00319 0.000001000.00000 69 A43 -0.00644 -0.00644 0.000001000.00000 70 A44 -0.01615 -0.01615 0.000001000.00000 71 A45 0.01358 0.01358 0.000001000.00000 72 A46 0.00213 0.00213 0.000001000.00000 73 A47 -0.07225 -0.07225 0.000001000.00000 74 A48 0.00151 0.00151 0.000001000.00000 75 A49 0.07106 0.07106 0.000001000.00000 76 A50 -0.01728 -0.01728 0.000001000.00000 77 A51 0.01703 0.01703 0.000001000.00000 78 A52 -0.00023 -0.00023 0.000001000.00000 79 A53 -0.01483 -0.01483 0.000001000.00000 80 D1 0.05444 0.05444 0.000001000.00000 81 D2 0.03889 0.03889 0.000001000.00000 82 D3 0.04904 0.04904 0.000001000.00000 83 D4 0.03997 0.03997 0.000001000.00000 84 D5 0.02442 0.02442 0.000001000.00000 85 D6 0.03457 0.03457 0.000001000.00000 86 D7 0.05383 0.05383 0.000001000.00000 87 D8 0.03829 0.03829 0.000001000.00000 88 D9 0.04843 0.04843 0.000001000.00000 89 D10 0.12194 0.12194 0.000001000.00000 90 D11 -0.04022 -0.04022 0.000001000.00000 91 D12 0.00423 0.00423 0.000001000.00000 92 D13 0.12515 0.12515 0.000001000.00000 93 D14 -0.03700 -0.03700 0.000001000.00000 94 D15 0.00745 0.00745 0.000001000.00000 95 D16 0.10460 0.10460 0.000001000.00000 96 D17 -0.05755 -0.05755 0.000001000.00000 97 D18 -0.01311 -0.01311 0.000001000.00000 98 D19 -0.22114 -0.22114 0.000001000.00000 99 D20 -0.05178 -0.05178 0.000001000.00000 100 D21 -0.05841 -0.05841 0.000001000.00000 101 D22 -0.20997 -0.20997 0.000001000.00000 102 D23 -0.04061 -0.04061 0.000001000.00000 103 D24 -0.04724 -0.04724 0.000001000.00000 104 D25 -0.22258 -0.22258 0.000001000.00000 105 D26 -0.05322 -0.05322 0.000001000.00000 106 D27 -0.05985 -0.05985 0.000001000.00000 107 D28 0.08328 0.08328 0.000001000.00000 108 D29 0.06533 0.06533 0.000001000.00000 109 D30 0.07939 0.07939 0.000001000.00000 110 D31 0.22323 0.22323 0.000001000.00000 111 D32 0.21560 0.21560 0.000001000.00000 112 D33 0.04302 0.04302 0.000001000.00000 113 D34 0.03540 0.03540 0.000001000.00000 114 D35 0.07515 0.07515 0.000001000.00000 115 D36 0.06752 0.06752 0.000001000.00000 116 D37 0.01916 0.01916 0.000001000.00000 117 D38 0.01606 0.01606 0.000001000.00000 118 D39 0.04087 0.04087 0.000001000.00000 119 D40 -0.00541 -0.00541 0.000001000.00000 120 D41 -0.00850 -0.00850 0.000001000.00000 121 D42 0.01631 0.01631 0.000001000.00000 122 D43 0.01550 0.01550 0.000001000.00000 123 D44 0.01241 0.01241 0.000001000.00000 124 D45 0.03722 0.03722 0.000001000.00000 125 D46 -0.02575 -0.02575 0.000001000.00000 126 D47 -0.03103 -0.03103 0.000001000.00000 127 D48 -0.01795 -0.01795 0.000001000.00000 128 D49 -0.02322 -0.02322 0.000001000.00000 129 D50 -0.12979 -0.12979 0.000001000.00000 130 D51 0.04403 0.04403 0.000001000.00000 131 D52 -0.04102 -0.04102 0.000001000.00000 132 D53 -0.12449 -0.12449 0.000001000.00000 133 D54 0.04934 0.04934 0.000001000.00000 134 D55 -0.03572 -0.03572 0.000001000.00000 135 D56 0.00620 0.00620 0.000001000.00000 136 D57 -0.01342 -0.01342 0.000001000.00000 137 D58 -0.01815 -0.01815 0.000001000.00000 138 D59 0.01373 0.01373 0.000001000.00000 139 D60 -0.00589 -0.00589 0.000001000.00000 140 D61 -0.01062 -0.01062 0.000001000.00000 141 D62 0.00901 0.00901 0.000001000.00000 142 D63 -0.01060 -0.01060 0.000001000.00000 143 D64 -0.01533 -0.01533 0.000001000.00000 144 D65 -0.12059 -0.12059 0.000001000.00000 145 D66 -0.09036 -0.09036 0.000001000.00000 146 D67 -0.08404 -0.08404 0.000001000.00000 147 D68 -0.01501 -0.01501 0.000001000.00000 148 D69 -0.07044 -0.07044 0.000001000.00000 149 D70 0.08150 0.08150 0.000001000.00000 150 D71 0.05193 0.05193 0.000001000.00000 151 D72 -0.00350 -0.00350 0.000001000.00000 152 D73 0.14844 0.14844 0.000001000.00000 153 D74 -0.10362 -0.10362 0.000001000.00000 154 D75 -0.15905 -0.15905 0.000001000.00000 155 D76 -0.00711 -0.00711 0.000001000.00000 156 D77 -0.02617 -0.02617 0.000001000.00000 157 D78 -0.01598 -0.01598 0.000001000.00000 158 D79 -0.11460 -0.11460 0.000001000.00000 159 D80 -0.17661 -0.17661 0.000001000.00000 160 D81 -0.16643 -0.16643 0.000001000.00000 161 D82 0.04286 0.04286 0.000001000.00000 162 D83 -0.01914 -0.01914 0.000001000.00000 163 D84 -0.00896 -0.00896 0.000001000.00000 164 D85 0.09186 0.09186 0.000001000.00000 165 D86 0.08295 0.08295 0.000001000.00000 166 D87 0.03020 0.03020 0.000001000.00000 167 D88 0.02129 0.02129 0.000001000.00000 168 D89 0.18153 0.18153 0.000001000.00000 169 D90 0.17262 0.17262 0.000001000.00000 170 D91 -0.02576 -0.02576 0.000001000.00000 171 D92 -0.03473 -0.03473 0.000001000.00000 172 D93 0.08013 0.08013 0.000001000.00000 173 D94 0.02160 0.02160 0.000001000.00000 174 D95 0.03170 0.03170 0.000001000.00000 RFO step: Lambda0=3.324176407D-02 Lambda=-4.23738766D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.02724093 RMS(Int)= 0.00050143 Iteration 2 RMS(Cart)= 0.00043379 RMS(Int)= 0.00024085 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00024085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88076 -0.00571 0.00000 0.00193 0.00195 2.88271 R2 2.86845 -0.01490 0.00000 -0.01300 -0.01312 2.85533 R3 2.06909 0.01882 0.00000 0.01263 0.01263 2.08172 R4 2.06139 0.02138 0.00000 0.01287 0.01287 2.07426 R5 2.86312 -0.01599 0.00000 -0.00817 -0.00822 2.85490 R6 2.03765 0.04567 0.00000 0.03150 0.03165 2.06930 R7 2.06154 0.02086 0.00000 0.01218 0.01218 2.07371 R8 2.68145 -0.01205 0.00000 -0.03574 -0.03604 2.64542 R9 2.04681 0.01191 0.00000 0.00700 0.00700 2.05382 R10 3.93549 0.04505 0.00000 0.19162 0.19177 4.12726 R11 2.65327 -0.00817 0.00000 0.01783 0.01769 2.67096 R12 2.04490 0.01026 0.00000 0.00688 0.00688 2.05178 R13 2.69356 -0.01696 0.00000 -0.04088 -0.04076 2.65280 R14 2.04511 0.01067 0.00000 0.00704 0.00704 2.05215 R15 2.04671 0.01159 0.00000 0.00681 0.00681 2.05352 R16 3.92495 0.03847 0.00000 0.19743 0.19743 4.12238 R17 2.89429 0.07554 0.00000 0.00932 0.00947 2.90376 R18 2.03874 0.01058 0.00000 0.00423 0.00423 2.04297 R19 2.60906 0.03023 0.00000 -0.00537 -0.00503 2.60404 R20 2.86951 -0.00553 0.00000 -0.01114 -0.01126 2.85825 R21 2.03941 0.01203 0.00000 0.00484 0.00484 2.04425 R22 2.83562 -0.00653 0.00000 -0.00809 -0.00810 2.82752 R23 2.32601 -0.02795 0.00000 -0.00932 -0.00932 2.31669 R24 2.70764 -0.02127 0.00000 -0.01271 -0.01285 2.69479 R25 2.32882 -0.01339 0.00000 -0.00593 -0.00593 2.32289 R26 2.71809 -0.00434 0.00000 -0.00239 -0.00246 2.71563 A1 1.94116 0.00371 0.00000 0.00552 0.00515 1.94630 A2 1.92963 -0.00080 0.00000 -0.00333 -0.00317 1.92646 A3 1.84584 0.00339 0.00000 0.01325 0.01335 1.85919 A4 1.86796 -0.00185 0.00000 0.00050 0.00057 1.86853 A5 1.97151 -0.00450 0.00000 -0.00901 -0.00895 1.96256 A6 1.90848 0.00004 0.00000 -0.00732 -0.00739 1.90109 A7 1.95943 -0.00056 0.00000 0.00467 0.00423 1.96366 A8 1.88455 -0.00685 0.00000 -0.00850 -0.00805 1.87649 A9 1.91010 0.00383 0.00000 0.00791 0.00793 1.91803 A10 1.87689 0.00069 0.00000 0.00264 0.00260 1.87949 A11 1.94914 -0.00042 0.00000 -0.00610 -0.00583 1.94331 A12 1.88066 0.00313 0.00000 -0.00116 -0.00140 1.87926 A13 2.13599 -0.00578 0.00000 0.00050 -0.00021 2.13578 A14 1.99443 0.00085 0.00000 0.00793 0.00769 2.00212 A15 1.55604 0.00860 0.00000 -0.01544 -0.01552 1.54053 A16 2.10119 0.00206 0.00000 0.00644 0.00630 2.10748 A17 1.50686 0.01076 0.00000 -0.02016 -0.02039 1.48647 A18 1.96182 -0.01297 0.00000 -0.00782 -0.00743 1.95439 A19 2.05449 0.00394 0.00000 0.01415 0.01355 2.06804 A20 2.12563 -0.00419 0.00000 -0.00746 -0.00713 2.11850 A21 2.10043 0.00023 0.00000 -0.00680 -0.00651 2.09392 A22 2.06944 0.00057 0.00000 0.00885 0.00860 2.07804 A23 2.09694 0.00148 0.00000 -0.00499 -0.00495 2.09200 A24 2.11677 -0.00210 0.00000 -0.00401 -0.00398 2.11279 A25 2.06783 -0.00728 0.00000 0.00532 0.00512 2.07295 A26 2.01088 0.00095 0.00000 0.01027 0.00996 2.02084 A27 1.85450 0.00535 0.00000 -0.00739 -0.00751 1.84699 A28 2.10394 0.00158 0.00000 0.00560 0.00501 2.10895 A29 1.44576 0.01332 0.00000 -0.01362 -0.01360 1.43216 A30 1.83475 -0.00875 0.00000 -0.02377 -0.02362 1.81113 A31 2.27266 -0.00038 0.00000 0.03380 0.03407 2.30673 A32 1.46526 0.00397 0.00000 -0.01901 -0.01880 1.44646 A33 2.00588 -0.01653 0.00000 -0.01479 -0.01446 1.99142 A34 1.55049 0.02085 0.00000 -0.01334 -0.01366 1.53683 A35 2.21136 0.00215 0.00000 0.01373 0.01306 2.22442 A36 2.16759 0.00028 0.00000 -0.00342 -0.00400 2.16359 A37 1.85721 -0.00500 0.00000 0.00495 0.00491 1.86213 A38 1.81803 -0.00315 0.00000 -0.01197 -0.01170 1.80633 A39 1.53742 -0.00279 0.00000 -0.01210 -0.01218 1.52524 A40 1.63214 0.02027 0.00000 -0.01216 -0.01219 1.61995 A41 2.19711 0.00384 0.00000 0.01678 0.01653 2.21364 A42 1.90590 -0.00763 0.00000 -0.00244 -0.00258 1.90332 A43 2.14013 -0.00004 0.00000 -0.00355 -0.00392 2.13621 A44 2.24753 0.01786 0.00000 0.01969 0.01951 2.26705 A45 1.89336 0.00551 0.00000 -0.00074 -0.00074 1.89262 A46 2.14099 -0.02308 0.00000 -0.01758 -0.01776 2.12322 A47 1.67850 -0.01481 0.00000 0.00961 0.00964 1.68814 A48 1.63984 0.00822 0.00000 0.02103 0.02055 1.66039 A49 1.32063 0.01445 0.00000 0.01336 0.01354 1.33417 A50 2.24185 0.01165 0.00000 0.02077 0.02001 2.26185 A51 1.90505 -0.00082 0.00000 -0.00679 -0.00687 1.89818 A52 2.13508 -0.01026 0.00000 -0.01129 -0.01193 2.12314 A53 1.86231 0.00783 0.00000 0.00464 0.00473 1.86704 D1 -0.59006 0.00337 0.00000 -0.00845 -0.00834 -0.59841 D2 1.47591 -0.00050 0.00000 -0.00788 -0.00783 1.46808 D3 -2.76469 0.00147 0.00000 -0.00974 -0.00975 -2.77444 D4 1.48265 0.00291 0.00000 -0.00645 -0.00640 1.47625 D5 -2.73457 -0.00096 0.00000 -0.00588 -0.00588 -2.74045 D6 -0.69198 0.00101 0.00000 -0.00774 -0.00780 -0.69978 D7 -2.73648 0.00450 0.00000 -0.00923 -0.00916 -2.74564 D8 -0.67051 0.00063 0.00000 -0.00866 -0.00864 -0.67916 D9 1.37207 0.00260 0.00000 -0.01052 -0.01056 1.36151 D10 0.81943 0.00852 0.00000 -0.03294 -0.03298 0.78646 D11 -2.78556 -0.00118 0.00000 0.01413 0.01433 -2.77123 D12 -0.76174 -0.00790 0.00000 -0.01448 -0.01437 -0.77611 D13 -1.28991 0.00849 0.00000 -0.03243 -0.03250 -1.32241 D14 1.38828 -0.00121 0.00000 0.01465 0.01481 1.40310 D15 -2.87109 -0.00793 0.00000 -0.01397 -0.01389 -2.88498 D16 2.89191 0.01239 0.00000 -0.01823 -0.01840 2.87351 D17 -0.71309 0.00270 0.00000 0.02884 0.02891 -0.68418 D18 1.31073 -0.00402 0.00000 0.00023 0.00021 1.31094 D19 -0.02290 -0.01336 0.00000 0.05998 0.06003 0.03713 D20 -2.82554 -0.00480 0.00000 0.01142 0.01143 -2.81411 D21 1.46276 0.00528 0.00000 0.02618 0.02591 1.48868 D22 -2.09339 -0.00505 0.00000 0.06600 0.06579 -2.02760 D23 1.38716 0.00350 0.00000 0.01745 0.01719 1.40435 D24 -0.60772 0.01359 0.00000 0.03220 0.03168 -0.57604 D25 2.12999 -0.00906 0.00000 0.06926 0.06921 2.19920 D26 -0.67264 -0.00050 0.00000 0.02070 0.02061 -0.65203 D27 -2.66752 0.00958 0.00000 0.03545 0.03509 -2.63243 D28 -1.91443 0.00279 0.00000 -0.01621 -0.01656 -1.93099 D29 0.20361 -0.00138 0.00000 -0.01394 -0.01460 0.18900 D30 2.30720 0.00025 0.00000 -0.02036 -0.02085 2.28635 D31 0.50824 0.00797 0.00000 -0.07743 -0.07743 0.43081 D32 -2.71112 0.00760 0.00000 -0.07921 -0.07912 -2.79024 D33 -2.99240 -0.00145 0.00000 -0.02581 -0.02582 -3.01822 D34 0.07142 -0.00182 0.00000 -0.02759 -0.02751 0.04391 D35 -1.00441 -0.00970 0.00000 -0.04614 -0.04591 -1.05032 D36 2.05941 -0.01007 0.00000 -0.04792 -0.04760 2.01181 D37 3.01209 -0.00050 0.00000 -0.01371 -0.01380 2.99829 D38 -1.03982 0.00018 0.00000 -0.01123 -0.01138 -1.05120 D39 0.83794 0.00257 0.00000 -0.01402 -0.01403 0.82391 D40 -1.13262 -0.00766 0.00000 -0.01072 -0.01090 -1.14352 D41 1.09866 -0.00698 0.00000 -0.00824 -0.00848 1.09018 D42 2.97642 -0.00459 0.00000 -0.01103 -0.01114 2.96528 D43 0.98725 -0.00292 0.00000 -0.01400 -0.01404 0.97321 D44 -3.06466 -0.00224 0.00000 -0.01152 -0.01163 -3.07628 D45 -1.18690 0.00015 0.00000 -0.01431 -0.01428 -1.20118 D46 -0.30422 0.00600 0.00000 0.03055 0.03093 -0.27328 D47 2.82917 -0.00010 0.00000 0.01056 0.01086 2.84004 D48 2.91397 0.00657 0.00000 0.03235 0.03264 2.94661 D49 -0.23583 0.00048 0.00000 0.01236 0.01257 -0.22325 D50 -0.36597 -0.01436 0.00000 0.01744 0.01765 -0.34832 D51 -3.01876 -0.00379 0.00000 -0.03348 -0.03346 -3.05222 D52 1.46037 -0.00133 0.00000 0.00190 0.00191 1.46227 D53 2.78392 -0.00821 0.00000 0.03767 0.03798 2.82189 D54 0.13113 0.00236 0.00000 -0.01325 -0.01314 0.11799 D55 -1.67293 0.00482 0.00000 0.02214 0.02223 -1.65070 D56 1.02208 -0.00071 0.00000 -0.00362 -0.00363 1.01845 D57 -3.05124 0.00202 0.00000 0.00861 0.00857 -3.04267 D58 -0.91198 0.00182 0.00000 0.00444 0.00429 -0.90769 D59 -1.03115 0.00331 0.00000 -0.00549 -0.00547 -1.03662 D60 1.17872 0.00604 0.00000 0.00674 0.00672 1.18544 D61 -2.96521 0.00585 0.00000 0.00256 0.00244 -2.96276 D62 -3.12168 -0.00143 0.00000 -0.00779 -0.00777 -3.12945 D63 -0.91181 0.00130 0.00000 0.00443 0.00443 -0.90738 D64 1.22745 0.00110 0.00000 0.00026 0.00015 1.22760 D65 0.53840 -0.00786 0.00000 0.02728 0.02708 0.56548 D66 -1.71963 -0.01873 0.00000 0.00022 0.00021 -1.71942 D67 2.42749 -0.00482 0.00000 0.01842 0.01835 2.44584 D68 -0.05709 0.00119 0.00000 0.01321 0.01289 -0.04420 D69 -1.76847 0.00582 0.00000 0.03194 0.03194 -1.73653 D70 1.66919 0.01995 0.00000 -0.00566 -0.00582 1.66337 D71 1.71668 -0.00608 0.00000 -0.01738 -0.01774 1.69894 D72 0.00529 -0.00145 0.00000 0.00135 0.00132 0.00661 D73 -2.84024 0.01268 0.00000 -0.03625 -0.03645 -2.87668 D74 -1.74167 -0.01464 0.00000 0.03134 0.03124 -1.71043 D75 2.83013 -0.01001 0.00000 0.05007 0.05029 2.88042 D76 -0.01540 0.00412 0.00000 0.01246 0.01253 -0.00287 D77 1.05937 0.01719 0.00000 0.05809 0.05840 1.11777 D78 -2.02955 0.00543 0.00000 0.00048 0.00044 -2.02911 D79 -2.11592 -0.00335 0.00000 0.04949 0.04936 -2.06655 D80 -0.36978 -0.00197 0.00000 0.08998 0.09012 -0.27966 D81 2.82449 -0.01372 0.00000 0.03237 0.03216 2.85665 D82 1.33239 0.00447 0.00000 -0.00155 -0.00130 1.33109 D83 3.07853 0.00585 0.00000 0.03894 0.03946 3.11799 D84 -0.01039 -0.00590 0.00000 -0.01867 -0.01850 -0.02889 D85 -1.19500 -0.00288 0.00000 -0.04810 -0.04807 -1.24307 D86 1.89202 0.00226 0.00000 -0.02017 -0.01998 1.87205 D87 -3.05065 -0.00596 0.00000 -0.03023 -0.03057 -3.08122 D88 0.03638 -0.00082 0.00000 -0.00230 -0.00248 0.03390 D89 0.37542 0.00676 0.00000 -0.07049 -0.07048 0.30494 D90 -2.82074 0.01191 0.00000 -0.04256 -0.04238 -2.86312 D91 -0.04150 -0.00326 0.00000 -0.00965 -0.00940 -0.05091 D92 3.04956 0.00297 0.00000 0.01758 0.01727 3.06682 D93 -1.56697 0.01651 0.00000 0.00054 0.00032 -1.56665 D94 0.03254 0.00553 0.00000 0.01718 0.01691 0.04946 D95 -3.06023 -0.00613 0.00000 -0.03736 -0.03669 -3.09692 Item Value Threshold Converged? Maximum Force 0.075545 0.000450 NO RMS Force 0.012053 0.000300 NO Maximum Displacement 0.120417 0.001800 NO RMS Displacement 0.027298 0.001200 NO Predicted change in Energy=-2.343863D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141295 0.765419 -0.282103 2 6 0 -1.211480 -0.709577 0.100651 3 6 0 0.141981 -1.380071 0.070073 4 6 0 1.317180 -0.682735 -0.233792 5 6 0 1.351915 0.711676 -0.005441 6 6 0 0.144895 1.400521 0.192668 7 1 0 0.110419 -2.465187 0.017814 8 1 0 -1.587600 -0.766047 1.127503 9 1 0 -1.929460 -1.229477 -0.546197 10 1 0 -1.172945 0.879430 -1.377330 11 1 0 -2.029475 1.243019 0.151339 12 1 0 2.211628 -1.200284 -0.566915 13 1 0 2.305912 1.228448 0.040655 14 1 0 0.130500 2.482898 0.288189 15 6 0 0.466511 -0.669038 2.109483 16 1 0 1.340506 -1.302340 2.047624 17 6 0 0.433006 0.702427 2.239240 18 1 0 1.282791 1.369526 2.294651 19 6 0 -0.942588 1.120344 2.653815 20 6 0 -0.918800 -1.171615 2.450139 21 8 0 -1.358209 -2.319612 2.448081 22 8 0 -1.406466 2.242773 2.820827 23 8 0 -1.739642 -0.050740 2.817523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525463 0.000000 3 C 2.524669 1.510747 0.000000 4 C 2.853697 2.550823 1.399895 0.000000 5 C 2.509090 2.932953 2.417654 1.413411 0.000000 6 C 1.510976 2.510127 2.783295 2.428184 1.403799 7 H 3.477579 2.199192 1.086832 2.167191 3.410911 8 H 2.128747 1.095025 2.118168 3.209021 3.479652 9 H 2.161147 1.097362 2.166410 3.307143 3.850703 10 H 1.101599 2.170450 2.988202 3.154165 2.878392 11 H 1.097651 2.117620 3.406234 3.880329 3.426471 12 H 3.897075 3.521946 2.172905 1.085755 2.170241 13 H 3.493109 4.016415 3.389371 2.169224 1.085950 14 H 2.211884 3.468137 3.869139 3.420805 2.171475 15 C 3.219067 2.617767 2.184051 2.492943 2.676418 16 H 3.982787 3.264155 2.313700 2.364173 2.876015 17 C 2.973140 3.044938 3.021055 2.969230 2.425505 18 H 3.588984 3.918890 3.716246 3.256683 2.393318 19 C 2.963962 3.152707 3.755541 4.086064 3.536014 20 C 3.356598 2.412309 2.614081 3.527336 3.838334 21 O 4.125333 2.850293 2.964494 4.126683 4.749026 22 O 3.446892 4.019172 4.805136 5.030660 4.235648 23 O 3.260647 2.845069 3.585541 4.365101 4.255365 6 7 8 9 10 6 C 0.000000 7 H 3.869814 0.000000 8 H 2.927366 2.646083 0.000000 9 H 3.430126 2.450753 1.770002 0.000000 10 H 2.114978 3.844465 3.025512 2.389683 0.000000 11 H 2.180459 4.283430 2.276949 2.570953 1.789600 12 H 3.407717 2.521303 4.182553 4.141242 4.054295 13 H 2.173180 4.296935 4.507625 4.931953 3.772922 14 H 1.086679 4.955507 3.769874 4.326818 2.654058 15 C 2.839135 2.779934 2.278830 3.620415 4.152521 16 H 3.489384 2.643001 3.115772 4.174433 4.775758 17 C 2.181467 3.882341 2.734084 4.131846 3.961058 18 H 2.390418 4.611233 3.763250 5.014359 4.444578 19 C 2.705247 4.573112 2.510804 4.090923 4.044902 20 C 3.583784 2.940888 1.536601 3.162721 4.349815 21 O 4.602782 2.843282 2.051856 3.237348 4.990187 22 O 3.165964 5.685307 3.457333 4.864863 4.420153 23 O 3.542245 4.134084 1.841453 3.569323 4.333953 11 12 13 14 15 11 H 0.000000 12 H 4.946976 0.000000 13 H 4.336824 2.505348 0.000000 14 H 2.494296 4.316031 2.523358 0.000000 15 C 3.704084 3.238944 3.356173 3.655778 0.000000 16 H 4.629419 2.757731 3.371175 4.346004 1.081095 17 C 3.273435 3.828617 2.935686 2.658606 1.377996 18 H 3.947264 3.956668 2.479350 2.567735 2.203711 19 C 2.731073 5.070255 4.170496 2.933301 2.341739 20 C 3.514049 4.347760 4.686650 4.373845 1.512521 21 O 4.291616 4.804875 5.640054 5.472247 2.483676 22 O 2.917844 6.035067 4.747626 2.972234 3.534501 23 O 2.977642 5.328077 5.070880 4.039094 2.398066 16 17 18 19 20 16 H 0.000000 17 C 2.208928 0.000000 18 H 2.683883 1.081771 0.000000 19 C 3.383694 1.496257 2.267907 0.000000 20 C 2.298602 2.320321 3.365796 2.301114 0.000000 21 O 2.911746 3.519202 4.539622 3.471076 1.229220 22 O 4.550992 2.468718 2.876025 1.225938 3.468902 23 O 3.412705 2.371090 3.380185 1.426020 1.437050 21 22 23 21 O 0.000000 22 O 4.577842 0.000000 23 O 2.330185 2.317589 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 0.798078 -0.786057 1.564551 2 6 0 0.626091 0.710067 1.321501 3 6 0 1.493939 1.216251 0.193241 4 6 0 2.317702 0.368717 -0.556964 5 6 0 1.979761 -1.001284 -0.638364 6 6 0 1.054944 -1.530980 0.275304 7 1 0 1.651767 2.291553 0.188656 8 1 0 -0.418343 0.880284 1.039962 9 1 0 0.815262 1.263416 2.250060 10 1 0 1.662194 -0.970979 2.222296 11 1 0 -0.114161 -1.126959 2.070955 12 1 0 3.156294 0.755406 -1.128013 13 1 0 2.415031 -1.620223 -1.417300 14 1 0 0.836232 -2.595280 0.292668 15 6 0 -0.078853 0.615005 -1.197769 16 1 0 0.540527 1.137480 -1.913418 17 6 0 -0.371696 -0.731192 -1.168247 18 1 0 -0.021021 -1.486431 -1.858804 19 6 0 -1.535166 -0.958034 -0.255194 20 6 0 -1.074650 1.296322 -0.285676 21 8 0 -1.179434 2.484442 0.011600 22 8 0 -2.069906 -2.005244 0.091690 23 8 0 -1.973744 0.305657 0.239039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1866843 0.9979437 0.7358584 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 478.3079272412 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.000531 -0.013070 -0.005531 Ang= -1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.217562095942E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 0.024470119 -0.009635295 0.015811210 2 6 0.031992925 0.013218539 -0.042134209 3 6 0.009775241 0.028449420 -0.036230747 4 6 -0.031952054 -0.006095478 -0.001094570 5 6 -0.030378579 0.014174791 -0.025206629 6 6 0.015888655 -0.023686191 -0.032409737 7 1 0.001460705 -0.009336673 0.004580020 8 1 -0.035408650 0.001793206 -0.036613585 9 1 -0.007297977 -0.008769953 -0.011154884 10 1 -0.001099276 0.001932406 -0.014269012 11 1 -0.010625161 0.012566189 0.005980192 12 1 0.007912184 -0.005550679 0.002452501 13 1 0.007380263 0.004432106 0.000871989 14 1 -0.000187518 0.008103187 0.007090010 15 6 -0.014927781 -0.006937235 0.040793313 16 1 0.004356322 -0.006750816 0.009673934 17 6 -0.009864580 0.000033757 0.016060481 18 1 0.004510863 0.006728582 0.007369548 19 6 0.005946238 -0.000163197 0.000679196 20 6 0.027523952 -0.015694892 0.042532774 21 8 -0.004440941 0.011489307 0.020187044 22 8 -0.005919875 -0.022177820 0.002944298 23 8 0.010884924 0.011876740 0.022086864 ------------------------------------------------------------------- Cartesian Forces: Max 0.042532774 RMS 0.017791972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069868923 RMS 0.010255862 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 --- -0.01552 0.00620 0.00875 0.01116 0.01509 Eigenvalues --- 0.01748 0.01928 0.02059 0.02287 0.02745 Eigenvalues --- 0.02968 0.03148 0.03443 0.03576 0.04045 Eigenvalues --- 0.04331 0.04436 0.05105 0.05472 0.06297 Eigenvalues --- 0.06849 0.07185 0.07596 0.07817 0.07980 Eigenvalues --- 0.08115 0.08899 0.08948 0.09566 0.10168 Eigenvalues --- 0.11235 0.12120 0.13664 0.15137 0.15944 Eigenvalues --- 0.16007 0.17424 0.18311 0.18902 0.24748 Eigenvalues --- 0.24952 0.25378 0.26843 0.28963 0.30249 Eigenvalues --- 0.32588 0.34798 0.35132 0.35500 0.35600 Eigenvalues --- 0.35638 0.36163 0.36166 0.36183 0.36198 Eigenvalues --- 0.36448 0.36631 0.36643 0.38066 0.40934 Eigenvalues --- 0.45562 0.87878 0.879271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R17 R16 D19 D25 D31 1 0.38766 -0.24846 -0.22767 -0.22532 0.22451 D22 D32 R10 D89 D90 1 -0.21239 0.21101 -0.20275 0.17242 0.16607 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01235 -0.01235 0.03044 -0.01552 2 R2 0.00436 0.00436 -0.00568 0.00620 3 R3 -0.00627 -0.00627 0.00036 0.00875 4 R4 -0.00322 -0.00322 -0.00165 0.01116 5 R5 -0.00504 -0.00504 -0.00572 0.01509 6 R6 -0.01063 -0.01063 -0.00112 0.01748 7 R7 -0.00337 -0.00337 -0.00319 0.01928 8 R8 0.05195 0.05195 -0.00403 0.02059 9 R9 -0.00260 -0.00260 -0.00163 0.02287 10 R10 -0.20275 -0.20275 0.00043 0.02745 11 R11 -0.04761 -0.04761 0.00088 0.02968 12 R12 -0.00281 -0.00281 -0.00121 0.03148 13 R13 0.05568 0.05568 0.00116 0.03443 14 R14 -0.00271 -0.00271 -0.00300 0.03576 15 R15 -0.00268 -0.00268 -0.00114 0.04045 16 R16 -0.24846 -0.24846 0.00006 0.04331 17 R17 0.38766 0.38766 0.00445 0.04436 18 R18 -0.00060 -0.00060 0.00023 0.05105 19 R19 0.02273 0.02273 0.00052 0.05472 20 R20 0.01790 0.01790 0.00188 0.06297 21 R21 -0.00025 -0.00025 0.02221 0.06849 22 R22 0.01026 0.01026 0.01582 0.07185 23 R23 0.01022 0.01022 0.02594 0.07596 24 R24 -0.00013 -0.00013 -0.01491 0.07817 25 R25 0.01164 0.01164 -0.00927 0.07980 26 R26 0.00611 0.00611 0.00450 0.08115 27 A1 -0.00818 -0.00818 0.00745 0.08899 28 A2 0.00720 0.00720 0.02004 0.08948 29 A3 -0.01701 -0.01701 0.01635 0.09566 30 A4 -0.01127 -0.01127 -0.00273 0.10168 31 A5 0.01274 0.01274 -0.00816 0.11235 32 A6 0.01774 0.01774 0.00370 0.12120 33 A7 -0.00765 -0.00765 0.01253 0.13664 34 A8 -0.00461 -0.00461 0.00063 0.15137 35 A9 0.00083 0.00083 -0.00121 0.15944 36 A10 -0.00799 -0.00799 0.00202 0.16007 37 A11 0.00919 0.00919 0.00731 0.17424 38 A12 0.01037 0.01037 0.00081 0.18311 39 A13 -0.00789 -0.00789 -0.00624 0.18902 40 A14 -0.02440 -0.02440 -0.00434 0.24748 41 A15 0.07410 0.07410 0.01106 0.24952 42 A16 -0.01304 -0.01304 0.00073 0.25378 43 A17 0.10218 0.10218 0.00126 0.26843 44 A18 -0.02691 -0.02691 0.00332 0.28963 45 A19 -0.02448 -0.02448 -0.00206 0.30249 46 A20 0.00779 0.00779 -0.01446 0.32588 47 A21 0.01571 0.01571 0.02326 0.34798 48 A22 -0.02172 -0.02172 0.00753 0.35132 49 A23 0.01505 0.01505 -0.00385 0.35500 50 A24 0.00635 0.00635 0.00022 0.35600 51 A25 -0.02927 -0.02927 0.01211 0.35638 52 A26 -0.02451 -0.02451 0.00813 0.36163 53 A27 0.03848 0.03848 0.00147 0.36166 54 A28 -0.01278 -0.01278 0.00246 0.36183 55 A29 0.09496 0.09496 0.00026 0.36198 56 A30 0.02365 0.02365 0.00061 0.36448 57 A31 -0.06138 -0.06138 0.00004 0.36631 58 A32 0.07012 0.07012 0.00732 0.36643 59 A33 -0.02558 -0.02558 0.00213 0.38066 60 A34 0.09301 0.09301 -0.00292 0.40934 61 A35 -0.02568 -0.02568 0.00475 0.45562 62 A36 0.00242 0.00242 -0.00994 0.87878 63 A37 -0.01516 -0.01516 0.00228 0.87927 64 A38 0.03115 0.03115 0.000001000.00000 65 A39 0.02663 0.02663 0.000001000.00000 66 A40 0.08009 0.08009 0.000001000.00000 67 A41 -0.02783 -0.02783 0.000001000.00000 68 A42 -0.00295 -0.00295 0.000001000.00000 69 A43 -0.00445 -0.00445 0.000001000.00000 70 A44 -0.01128 -0.01128 0.000001000.00000 71 A45 0.01402 0.01402 0.000001000.00000 72 A46 -0.00288 -0.00288 0.000001000.00000 73 A47 -0.07622 -0.07622 0.000001000.00000 74 A48 0.01045 0.01045 0.000001000.00000 75 A49 0.07594 0.07594 0.000001000.00000 76 A50 -0.01170 -0.01170 0.000001000.00000 77 A51 0.01654 0.01654 0.000001000.00000 78 A52 -0.00484 -0.00484 0.000001000.00000 79 A53 -0.01409 -0.01409 0.000001000.00000 80 D1 0.05778 0.05778 0.000001000.00000 81 D2 0.04054 0.04054 0.000001000.00000 82 D3 0.05074 0.05074 0.000001000.00000 83 D4 0.04315 0.04315 0.000001000.00000 84 D5 0.02591 0.02591 0.000001000.00000 85 D6 0.03610 0.03610 0.000001000.00000 86 D7 0.05831 0.05831 0.000001000.00000 87 D8 0.04107 0.04107 0.000001000.00000 88 D9 0.05126 0.05126 0.000001000.00000 89 D10 0.12544 0.12544 0.000001000.00000 90 D11 -0.04041 -0.04041 0.000001000.00000 91 D12 0.00104 0.00104 0.000001000.00000 92 D13 0.12868 0.12868 0.000001000.00000 93 D14 -0.03717 -0.03717 0.000001000.00000 94 D15 0.00428 0.00428 0.000001000.00000 95 D16 0.10668 0.10668 0.000001000.00000 96 D17 -0.05917 -0.05917 0.000001000.00000 97 D18 -0.01772 -0.01772 0.000001000.00000 98 D19 -0.22767 -0.22767 0.000001000.00000 99 D20 -0.05562 -0.05562 0.000001000.00000 100 D21 -0.05779 -0.05779 0.000001000.00000 101 D22 -0.21239 -0.21239 0.000001000.00000 102 D23 -0.04034 -0.04034 0.000001000.00000 103 D24 -0.04250 -0.04250 0.000001000.00000 104 D25 -0.22532 -0.22532 0.000001000.00000 105 D26 -0.05326 -0.05326 0.000001000.00000 106 D27 -0.05543 -0.05543 0.000001000.00000 107 D28 0.08696 0.08696 0.000001000.00000 108 D29 0.07071 0.07071 0.000001000.00000 109 D30 0.08294 0.08294 0.000001000.00000 110 D31 0.22451 0.22451 0.000001000.00000 111 D32 0.21101 0.21101 0.000001000.00000 112 D33 0.04058 0.04058 0.000001000.00000 113 D34 0.02709 0.02709 0.000001000.00000 114 D35 0.06922 0.06922 0.000001000.00000 115 D36 0.05572 0.05572 0.000001000.00000 116 D37 0.01765 0.01765 0.000001000.00000 117 D38 0.01717 0.01717 0.000001000.00000 118 D39 0.04042 0.04042 0.000001000.00000 119 D40 -0.00840 -0.00840 0.000001000.00000 120 D41 -0.00888 -0.00888 0.000001000.00000 121 D42 0.01437 0.01437 0.000001000.00000 122 D43 0.01647 0.01647 0.000001000.00000 123 D44 0.01599 0.01599 0.000001000.00000 124 D45 0.03925 0.03925 0.000001000.00000 125 D46 -0.02085 -0.02085 0.000001000.00000 126 D47 -0.03353 -0.03353 0.000001000.00000 127 D48 -0.00721 -0.00721 0.000001000.00000 128 D49 -0.01989 -0.01989 0.000001000.00000 129 D50 -0.14007 -0.14007 0.000001000.00000 130 D51 0.03753 0.03753 0.000001000.00000 131 D52 -0.04546 -0.04546 0.000001000.00000 132 D53 -0.12738 -0.12738 0.000001000.00000 133 D54 0.05022 0.05022 0.000001000.00000 134 D55 -0.03276 -0.03276 0.000001000.00000 135 D56 0.00572 0.00572 0.000001000.00000 136 D57 -0.01210 -0.01210 0.000001000.00000 137 D58 -0.01760 -0.01760 0.000001000.00000 138 D59 0.01302 0.01302 0.000001000.00000 139 D60 -0.00479 -0.00479 0.000001000.00000 140 D61 -0.01029 -0.01029 0.000001000.00000 141 D62 0.00743 0.00743 0.000001000.00000 142 D63 -0.01038 -0.01038 0.000001000.00000 143 D64 -0.01588 -0.01588 0.000001000.00000 144 D65 -0.12610 -0.12610 0.000001000.00000 145 D66 -0.09963 -0.09963 0.000001000.00000 146 D67 -0.08910 -0.08910 0.000001000.00000 147 D68 -0.01274 -0.01274 0.000001000.00000 148 D69 -0.06231 -0.06231 0.000001000.00000 149 D70 0.08615 0.08615 0.000001000.00000 150 D71 0.04776 0.04776 0.000001000.00000 151 D72 -0.00181 -0.00181 0.000001000.00000 152 D73 0.14664 0.14664 0.000001000.00000 153 D74 -0.10349 -0.10349 0.000001000.00000 154 D75 -0.15306 -0.15306 0.000001000.00000 155 D76 -0.00461 -0.00461 0.000001000.00000 156 D77 -0.01387 -0.01387 0.000001000.00000 157 D78 -0.01428 -0.01428 0.000001000.00000 158 D79 -0.10675 -0.10675 0.000001000.00000 159 D80 -0.16287 -0.16287 0.000001000.00000 160 D81 -0.16328 -0.16328 0.000001000.00000 161 D82 0.04314 0.04314 0.000001000.00000 162 D83 -0.01298 -0.01298 0.000001000.00000 163 D84 -0.01339 -0.01339 0.000001000.00000 164 D85 0.09029 0.09029 0.000001000.00000 165 D86 0.08394 0.08394 0.000001000.00000 166 D87 0.02770 0.02770 0.000001000.00000 167 D88 0.02135 0.02135 0.000001000.00000 168 D89 0.17242 0.17242 0.000001000.00000 169 D90 0.16607 0.16607 0.000001000.00000 170 D91 -0.02865 -0.02865 0.000001000.00000 171 D92 -0.03456 -0.03456 0.000001000.00000 172 D93 0.08718 0.08718 0.000001000.00000 173 D94 0.02611 0.02611 0.000001000.00000 174 D95 0.02571 0.02571 0.000001000.00000 RFO step: Lambda0=2.364901307D-02 Lambda=-3.10085911D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.02413415 RMS(Int)= 0.00052179 Iteration 2 RMS(Cart)= 0.00049310 RMS(Int)= 0.00024496 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00024496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88271 -0.00554 0.00000 0.00354 0.00360 2.88630 R2 2.85533 -0.01276 0.00000 -0.01190 -0.01199 2.84335 R3 2.08172 0.01442 0.00000 0.01084 0.01084 2.09256 R4 2.07426 0.01643 0.00000 0.01045 0.01045 2.08471 R5 2.85490 -0.01493 0.00000 -0.00806 -0.00814 2.84675 R6 2.06930 0.03333 0.00000 0.02233 0.02244 2.09174 R7 2.07371 0.01551 0.00000 0.00955 0.00955 2.08326 R8 2.64542 -0.02176 0.00000 -0.04463 -0.04476 2.60066 R9 2.05382 0.00906 0.00000 0.00609 0.00609 2.05990 R10 4.12726 0.04818 0.00000 0.18545 0.18539 4.31265 R11 2.67096 0.00323 0.00000 0.03183 0.03194 2.70290 R12 2.05178 0.00841 0.00000 0.00634 0.00634 2.05812 R13 2.65280 -0.02467 0.00000 -0.04731 -0.04711 2.60569 R14 2.05215 0.00863 0.00000 0.00630 0.00630 2.05845 R15 2.05352 0.00870 0.00000 0.00580 0.00580 2.05933 R16 4.12238 0.04172 0.00000 0.19661 0.19653 4.31891 R17 2.90376 0.06987 0.00000 -0.01263 -0.01249 2.89127 R18 2.04297 0.00692 0.00000 0.00307 0.00307 2.04604 R19 2.60404 0.00867 0.00000 -0.01869 -0.01860 2.58543 R20 2.85825 -0.00349 0.00000 -0.01025 -0.01023 2.84802 R21 2.04425 0.00807 0.00000 0.00356 0.00356 2.04781 R22 2.82752 -0.00335 0.00000 -0.00437 -0.00431 2.82320 R23 2.31669 -0.01766 0.00000 -0.00728 -0.00728 2.30941 R24 2.69479 -0.01768 0.00000 -0.00976 -0.00989 2.68490 R25 2.32289 -0.00918 0.00000 -0.00744 -0.00744 2.31545 R26 2.71563 -0.00454 0.00000 -0.00715 -0.00728 2.70835 A1 1.94630 0.00213 0.00000 0.00601 0.00561 1.95191 A2 1.92646 -0.00036 0.00000 -0.00518 -0.00507 1.92139 A3 1.85919 0.00277 0.00000 0.01374 0.01390 1.87308 A4 1.86853 -0.00156 0.00000 0.00133 0.00144 1.86996 A5 1.96256 -0.00293 0.00000 -0.00885 -0.00881 1.95375 A6 1.90109 -0.00010 0.00000 -0.00768 -0.00775 1.89334 A7 1.96366 -0.00005 0.00000 0.00562 0.00511 1.96877 A8 1.87649 -0.00574 0.00000 -0.00253 -0.00220 1.87429 A9 1.91803 0.00303 0.00000 0.00197 0.00203 1.92007 A10 1.87949 0.00133 0.00000 0.00432 0.00437 1.88386 A11 1.94331 -0.00104 0.00000 -0.00829 -0.00805 1.93526 A12 1.87926 0.00236 0.00000 -0.00113 -0.00129 1.87797 A13 2.13578 -0.00327 0.00000 -0.00076 -0.00213 2.13366 A14 2.00212 0.00068 0.00000 0.01000 0.00977 2.01189 A15 1.54053 0.00647 0.00000 -0.02048 -0.02045 1.52008 A16 2.10748 0.00117 0.00000 0.00733 0.00708 2.11456 A17 1.48647 0.00674 0.00000 -0.03200 -0.03209 1.45438 A18 1.95439 -0.00967 0.00000 -0.00353 -0.00338 1.95102 A19 2.06804 0.00279 0.00000 0.01341 0.01285 2.08088 A20 2.11850 -0.00246 0.00000 -0.00449 -0.00418 2.11431 A21 2.09392 -0.00037 0.00000 -0.00862 -0.00835 2.08557 A22 2.07804 0.00002 0.00000 0.00891 0.00860 2.08664 A23 2.09200 0.00040 0.00000 -0.00775 -0.00760 2.08440 A24 2.11279 -0.00054 0.00000 -0.00139 -0.00126 2.11153 A25 2.07295 -0.00406 0.00000 0.00865 0.00788 2.08083 A26 2.02084 0.00071 0.00000 0.01046 0.00993 2.03077 A27 1.84699 0.00420 0.00000 -0.01227 -0.01226 1.83474 A28 2.10895 0.00118 0.00000 0.00722 0.00633 2.11528 A29 1.43216 0.00745 0.00000 -0.02833 -0.02817 1.40399 A30 1.81113 -0.00656 0.00000 -0.02118 -0.02109 1.79004 A31 2.30673 0.00086 0.00000 0.03019 0.03042 2.33715 A32 1.44646 0.00239 0.00000 -0.02232 -0.02217 1.42429 A33 1.99142 -0.01212 0.00000 -0.00604 -0.00590 1.98552 A34 1.53683 0.01498 0.00000 -0.02278 -0.02297 1.51386 A35 2.22442 0.00152 0.00000 0.01228 0.01169 2.23611 A36 2.16359 -0.00053 0.00000 -0.00690 -0.00779 2.15580 A37 1.86213 -0.00238 0.00000 0.00839 0.00840 1.87052 A38 1.80633 -0.00142 0.00000 -0.01212 -0.01205 1.79429 A39 1.52524 -0.00348 0.00000 -0.01376 -0.01369 1.51155 A40 1.61995 0.01489 0.00000 -0.01911 -0.01919 1.60077 A41 2.21364 0.00322 0.00000 0.01584 0.01541 2.22905 A42 1.90332 -0.00516 0.00000 -0.00296 -0.00311 1.90020 A43 2.13621 -0.00031 0.00000 -0.00121 -0.00178 2.13443 A44 2.26705 0.01473 0.00000 0.01780 0.01770 2.28475 A45 1.89262 0.00499 0.00000 -0.00199 -0.00189 1.89073 A46 2.12322 -0.01962 0.00000 -0.01546 -0.01557 2.10766 A47 1.68814 -0.01282 0.00000 0.01536 0.01548 1.70362 A48 1.66039 0.00620 0.00000 0.00761 0.00709 1.66747 A49 1.33417 0.01365 0.00000 0.00322 0.00343 1.33760 A50 2.26185 0.00977 0.00000 0.01804 0.01763 2.27948 A51 1.89818 -0.00017 0.00000 -0.00718 -0.00714 1.89104 A52 2.12314 -0.00965 0.00000 -0.01102 -0.01124 2.11190 A53 1.86704 0.00251 0.00000 0.00331 0.00326 1.87030 D1 -0.59841 0.00258 0.00000 -0.01175 -0.01171 -0.61012 D2 1.46808 0.00051 0.00000 -0.00479 -0.00476 1.46332 D3 -2.77444 0.00170 0.00000 -0.00651 -0.00646 -2.78090 D4 1.47625 0.00177 0.00000 -0.00962 -0.00965 1.46660 D5 -2.74045 -0.00030 0.00000 -0.00266 -0.00270 -2.74316 D6 -0.69978 0.00089 0.00000 -0.00438 -0.00440 -0.70418 D7 -2.74564 0.00306 0.00000 -0.01359 -0.01360 -2.75924 D8 -0.67916 0.00099 0.00000 -0.00663 -0.00665 -0.68581 D9 1.36151 0.00218 0.00000 -0.00835 -0.00835 1.35316 D10 0.78646 0.00467 0.00000 -0.04903 -0.04916 0.73730 D11 -2.77123 -0.00032 0.00000 0.01713 0.01730 -2.75393 D12 -0.77611 -0.00524 0.00000 -0.01147 -0.01147 -0.78758 D13 -1.32241 0.00484 0.00000 -0.04709 -0.04719 -1.36960 D14 1.40310 -0.00015 0.00000 0.01908 0.01926 1.42236 D15 -2.88498 -0.00507 0.00000 -0.00952 -0.00950 -2.89448 D16 2.87351 0.00770 0.00000 -0.03330 -0.03350 2.84001 D17 -0.68418 0.00271 0.00000 0.03287 0.03296 -0.65122 D18 1.31094 -0.00221 0.00000 0.00427 0.00419 1.31513 D19 0.03713 -0.00903 0.00000 0.07506 0.07511 0.11223 D20 -2.81411 -0.00400 0.00000 0.01167 0.01173 -2.80238 D21 1.48868 0.00349 0.00000 0.02395 0.02398 1.51266 D22 -2.02760 -0.00279 0.00000 0.07211 0.07197 -1.95562 D23 1.40435 0.00224 0.00000 0.00873 0.00859 1.41294 D24 -0.57604 0.00973 0.00000 0.02100 0.02085 -0.55520 D25 2.19920 -0.00588 0.00000 0.07555 0.07545 2.27465 D26 -0.65203 -0.00085 0.00000 0.01216 0.01207 -0.63996 D27 -2.63243 0.00664 0.00000 0.02444 0.02433 -2.60810 D28 -1.93099 0.00267 0.00000 -0.01507 -0.01518 -1.94617 D29 0.18900 0.00010 0.00000 -0.00737 -0.00786 0.18114 D30 2.28635 0.00091 0.00000 -0.01544 -0.01572 2.27063 D31 0.43081 0.00479 0.00000 -0.08679 -0.08679 0.34402 D32 -2.79024 0.00436 0.00000 -0.08271 -0.08252 -2.87276 D33 -3.01822 -0.00068 0.00000 -0.01936 -0.01945 -3.03767 D34 0.04391 -0.00110 0.00000 -0.01528 -0.01517 0.02874 D35 -1.05032 -0.00774 0.00000 -0.04187 -0.04192 -1.09224 D36 2.01181 -0.00816 0.00000 -0.03778 -0.03765 1.97417 D37 2.99829 -0.00033 0.00000 -0.00957 -0.00953 2.98876 D38 -1.05120 0.00018 0.00000 -0.00756 -0.00773 -1.05893 D39 0.82391 0.00314 0.00000 -0.00939 -0.00941 0.81450 D40 -1.14352 -0.00500 0.00000 -0.00499 -0.00506 -1.14858 D41 1.09018 -0.00450 0.00000 -0.00298 -0.00327 1.08691 D42 2.96528 -0.00153 0.00000 -0.00481 -0.00494 2.96034 D43 0.97321 -0.00230 0.00000 -0.01100 -0.01091 0.96230 D44 -3.07628 -0.00180 0.00000 -0.00899 -0.00912 -3.08540 D45 -1.20118 0.00117 0.00000 -0.01082 -0.01079 -1.21197 D46 -0.27328 0.00392 0.00000 0.02013 0.02053 -0.25276 D47 2.84004 -0.00068 0.00000 0.01094 0.01135 2.85139 D48 2.94661 0.00444 0.00000 0.01593 0.01615 2.96277 D49 -0.22325 -0.00016 0.00000 0.00674 0.00698 -0.21627 D50 -0.34832 -0.00940 0.00000 0.04063 0.04096 -0.30736 D51 -3.05222 -0.00395 0.00000 -0.02979 -0.02971 -3.08193 D52 1.46227 -0.00062 0.00000 0.01150 0.01167 1.47394 D53 2.82189 -0.00477 0.00000 0.05003 0.05038 2.87228 D54 0.11799 0.00068 0.00000 -0.02038 -0.02028 0.09771 D55 -1.65070 0.00402 0.00000 0.02090 0.02109 -1.62961 D56 1.01845 -0.00086 0.00000 -0.00272 -0.00260 1.01585 D57 -3.04267 0.00137 0.00000 0.00849 0.00847 -3.03421 D58 -0.90769 0.00061 0.00000 0.00731 0.00721 -0.90048 D59 -1.03662 0.00155 0.00000 -0.00483 -0.00460 -1.04122 D60 1.18544 0.00379 0.00000 0.00638 0.00647 1.19191 D61 -2.96276 0.00303 0.00000 0.00520 0.00521 -2.95755 D62 -3.12945 -0.00130 0.00000 -0.00695 -0.00690 -3.13635 D63 -0.90738 0.00093 0.00000 0.00426 0.00417 -0.90322 D64 1.22760 0.00018 0.00000 0.00308 0.00291 1.23051 D65 0.56548 -0.00574 0.00000 0.02851 0.02839 0.59387 D66 -1.71942 -0.01443 0.00000 0.00474 0.00470 -1.71472 D67 2.44584 -0.00252 0.00000 0.01795 0.01797 2.46380 D68 -0.04420 0.00099 0.00000 0.00889 0.00867 -0.03553 D69 -1.73653 0.00552 0.00000 0.03091 0.03104 -1.70549 D70 1.66337 0.01528 0.00000 -0.01756 -0.01769 1.64567 D71 1.69894 -0.00516 0.00000 -0.02009 -0.02048 1.67846 D72 0.00661 -0.00063 0.00000 0.00193 0.00189 0.00850 D73 -2.87668 0.00913 0.00000 -0.04653 -0.04684 -2.92353 D74 -1.71043 -0.01090 0.00000 0.03311 0.03307 -1.67736 D75 2.88042 -0.00637 0.00000 0.05513 0.05544 2.93586 D76 -0.00287 0.00339 0.00000 0.00667 0.00671 0.00384 D77 1.11777 0.01351 0.00000 0.03940 0.03974 1.15750 D78 -2.02911 0.00320 0.00000 0.00239 0.00247 -2.02665 D79 -2.06655 0.00017 0.00000 0.05219 0.05200 -2.01456 D80 -0.27966 0.00019 0.00000 0.08119 0.08116 -0.19850 D81 2.85665 -0.01012 0.00000 0.04418 0.04388 2.90053 D82 1.33109 0.00524 0.00000 -0.00225 -0.00207 1.32902 D83 3.11799 0.00526 0.00000 0.02675 0.02709 -3.13811 D84 -0.02889 -0.00505 0.00000 -0.01026 -0.01019 -0.03908 D85 -1.24307 -0.00142 0.00000 -0.03621 -0.03620 -1.27927 D86 1.87205 0.00284 0.00000 -0.02133 -0.02122 1.85083 D87 -3.08122 -0.00468 0.00000 -0.01574 -0.01594 -3.09715 D88 0.03390 -0.00043 0.00000 -0.00086 -0.00096 0.03294 D89 0.30494 0.00388 0.00000 -0.06467 -0.06457 0.24037 D90 -2.86312 0.00814 0.00000 -0.04979 -0.04959 -2.91272 D91 -0.05091 -0.00293 0.00000 -0.00576 -0.00562 -0.05653 D92 3.06682 0.00149 0.00000 0.00823 0.00813 3.07495 D93 -1.56665 0.01418 0.00000 -0.00961 -0.00987 -1.57652 D94 0.04946 0.00486 0.00000 0.00967 0.00950 0.05896 D95 -3.09692 -0.00440 0.00000 -0.02373 -0.02341 -3.12033 Item Value Threshold Converged? Maximum Force 0.069869 0.000450 NO RMS Force 0.010256 0.000300 NO Maximum Displacement 0.111794 0.001800 NO RMS Displacement 0.024224 0.001200 NO Predicted change in Energy=-2.057225D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143768 0.765291 -0.305328 2 6 0 -1.204828 -0.710482 0.083530 3 6 0 0.139316 -1.387516 0.018297 4 6 0 1.300659 -0.691951 -0.229532 5 6 0 1.327065 0.721992 -0.015363 6 6 0 0.141451 1.408651 0.139895 7 1 0 0.109952 -2.475540 -0.041344 8 1 0 -1.562235 -0.762362 1.129855 9 1 0 -1.940765 -1.236508 -0.546561 10 1 0 -1.197376 0.871023 -1.406302 11 1 0 -2.026212 1.258174 0.136681 12 1 0 2.215495 -1.207769 -0.517912 13 1 0 2.285519 1.234413 0.057636 14 1 0 0.127199 2.492800 0.249311 15 6 0 0.477202 -0.665303 2.156631 16 1 0 1.341039 -1.312256 2.069946 17 6 0 0.451591 0.696170 2.289208 18 1 0 1.295707 1.374815 2.324138 19 6 0 -0.928392 1.118208 2.675845 20 6 0 -0.912213 -1.167598 2.454292 21 8 0 -1.363360 -2.306761 2.463793 22 8 0 -1.404442 2.229223 2.856177 23 8 0 -1.729323 -0.046957 2.815606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527366 0.000000 3 C 2.526977 1.506437 0.000000 4 C 2.846844 2.525038 1.376208 0.000000 5 C 2.488166 2.910712 2.421137 1.430314 0.000000 6 C 1.504634 2.511249 2.798811 2.427503 1.378872 7 H 3.484894 2.204466 1.090053 2.152762 3.421439 8 H 2.137426 1.106900 2.126418 3.170024 3.444254 9 H 2.168086 1.102416 2.160695 3.302102 3.846635 10 H 1.107338 2.172744 2.986172 3.172988 2.886126 11 H 1.103183 2.133801 3.420994 3.873650 3.399276 12 H 3.901641 3.508224 2.151825 1.089108 2.183080 13 H 3.480205 3.995724 3.388546 2.182497 1.089283 14 H 2.215236 3.473154 3.887206 3.427673 2.155341 15 C 3.276490 2.670021 2.282155 2.524394 2.713746 16 H 4.016515 3.284725 2.378880 2.382018 2.913224 17 C 3.046567 3.096355 3.097790 2.998641 2.465395 18 H 3.638220 3.952400 3.779499 3.285236 2.429079 19 C 3.009706 3.184434 3.805419 4.084918 3.533649 20 C 3.377155 2.432095 2.662358 3.510833 3.831985 21 O 4.141709 2.870346 3.013884 4.118083 4.749521 22 O 3.493732 4.045897 4.849490 5.037105 4.240121 23 O 3.277629 2.860000 3.621305 4.343924 4.236411 6 7 8 9 10 6 C 0.000000 7 H 3.888545 0.000000 8 H 2.931871 2.665126 0.000000 9 H 3.435653 2.448650 1.782826 0.000000 10 H 2.114764 3.843397 3.038612 2.394466 0.000000 11 H 2.172882 4.305289 2.298748 2.587964 1.793781 12 H 3.402943 2.503532 4.145451 4.156458 4.093690 13 H 2.152708 4.301934 4.465644 4.932746 3.795487 14 H 1.089750 4.976865 3.771688 4.337929 2.669404 15 C 2.912257 2.871050 2.285386 3.671524 4.225991 16 H 3.545060 2.706724 3.100831 4.197867 4.826444 17 C 2.285468 3.950688 2.743522 4.183324 4.050489 18 H 2.470702 4.671911 3.763199 5.053184 4.515025 19 C 2.767664 4.623451 2.515628 4.117461 4.098460 20 C 3.619903 2.997288 1.529992 3.172977 4.375097 21 O 4.633492 2.911159 2.050392 3.246701 5.010339 22 O 3.231302 5.729207 3.457552 4.886466 4.478427 23 O 3.574636 4.176496 1.838880 3.572661 4.353179 11 12 13 14 15 11 H 0.000000 12 H 4.949893 0.000000 13 H 4.312521 2.510061 0.000000 14 H 2.484787 4.317849 2.505718 0.000000 15 C 3.747939 3.235601 3.359273 3.705940 0.000000 16 H 4.656502 2.733606 3.380378 4.389371 1.082718 17 C 3.329975 3.823122 2.938182 2.737570 1.368153 18 H 3.979160 3.948796 2.477190 2.630629 2.204561 19 C 2.769866 5.049185 4.147016 2.981920 2.329418 20 C 3.535065 4.314877 4.662521 4.397821 1.507108 21 O 4.308549 4.786079 5.625284 5.491948 2.485237 22 O 2.953843 6.025059 4.736802 3.034987 3.522532 23 O 2.994687 5.293526 5.036593 4.059915 2.384398 16 17 18 19 20 16 H 0.000000 17 C 2.207480 0.000000 18 H 2.699448 1.083656 0.000000 19 C 3.380027 1.493973 2.266310 0.000000 20 C 2.290370 2.315350 3.369824 2.296574 0.000000 21 O 2.908252 3.513136 4.543583 3.458985 1.225283 22 O 4.549495 2.473169 2.881646 1.222088 3.455748 23 O 3.403545 2.363413 3.378429 1.420786 1.433197 21 22 23 21 O 0.000000 22 O 4.553110 0.000000 23 O 2.316122 2.299606 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 0.853567 -0.790000 1.560921 2 6 0 0.680064 0.706850 1.311555 3 6 0 1.545827 1.215871 0.188744 4 6 0 2.294342 0.373499 -0.601243 5 6 0 1.955249 -1.014851 -0.658698 6 6 0 1.099237 -1.545469 0.283096 7 1 0 1.714406 2.292792 0.182576 8 1 0 -0.377136 0.874943 1.029955 9 1 0 0.870919 1.268704 2.240649 10 1 0 1.727058 -0.967359 2.218001 11 1 0 -0.052792 -1.143525 2.081063 12 1 0 3.093314 0.756966 -1.234295 13 1 0 2.349829 -1.629128 -1.467096 14 1 0 0.866134 -2.609892 0.297946 15 6 0 -0.139131 0.614223 -1.228002 16 1 0 0.480753 1.147995 -1.937304 17 6 0 -0.432022 -0.721924 -1.200273 18 1 0 -0.088277 -1.490234 -1.882805 19 6 0 -1.552866 -0.951140 -0.239480 20 6 0 -1.076502 1.295349 -0.264271 21 8 0 -1.187396 2.477133 0.039715 22 8 0 -2.098248 -1.983172 0.122418 23 8 0 -1.958205 0.306576 0.282519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1814957 0.9823069 0.7319084 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 477.1672083357 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.000532 -0.010821 0.001694 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.449489137827E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 0.018004334 -0.008909760 0.013157865 2 6 0.025657198 0.011947767 -0.034166894 3 6 0.003026429 0.019589538 -0.036144106 4 6 -0.022230901 -0.005856090 -0.001369623 5 6 -0.020888442 0.011581669 -0.017957006 6 6 0.009443411 -0.014607540 -0.035431488 7 1 0.000485082 -0.007128084 0.003747938 8 1 -0.030639275 0.002450505 -0.044133290 9 1 -0.005715119 -0.006525786 -0.008371323 10 1 -0.001094412 0.001430056 -0.010659965 11 1 -0.008101996 0.009110035 0.004758439 12 1 0.006792855 -0.003155295 0.001883899 13 1 0.006476243 0.002202429 0.001109108 14 1 -0.001033530 0.005972828 0.006546850 15 6 -0.006719613 0.002506367 0.041064027 16 1 0.002908748 -0.005676271 0.005135873 17 6 -0.002895131 -0.007392074 0.021085263 18 1 0.002865517 0.005551660 0.003314145 19 6 0.005173757 -0.001567740 -0.000258143 20 6 0.025447260 -0.012179611 0.041400109 21 8 -0.005408484 0.003653425 0.018602650 22 8 -0.006548501 -0.014052036 0.002665906 23 8 0.004994571 0.011054006 0.024019766 ------------------------------------------------------------------- Cartesian Forces: Max 0.044133290 RMS 0.015726716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069406025 RMS 0.009085297 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 --- 0.00637 0.00868 0.01107 0.01512 0.01744 Eigenvalues --- 0.01911 0.02023 0.02264 0.02425 0.02689 Eigenvalues --- 0.02919 0.03100 0.03391 0.03534 0.04026 Eigenvalues --- 0.04335 0.04455 0.05121 0.05448 0.06294 Eigenvalues --- 0.07063 0.07375 0.07626 0.07778 0.08071 Eigenvalues --- 0.08198 0.08732 0.08989 0.09631 0.10183 Eigenvalues --- 0.11285 0.12316 0.13991 0.15315 0.15954 Eigenvalues --- 0.16034 0.17447 0.18346 0.18851 0.24750 Eigenvalues --- 0.24980 0.25392 0.26919 0.29037 0.30296 Eigenvalues --- 0.32710 0.34782 0.35142 0.35601 0.35606 Eigenvalues --- 0.35710 0.36166 0.36168 0.36193 0.36198 Eigenvalues --- 0.36603 0.36632 0.36674 0.38065 0.43034 Eigenvalues --- 0.45802 0.87890 0.879471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D66 D67 D65 D29 D30 1 0.28179 0.27313 0.26176 -0.25609 -0.22974 D28 D80 D95 D83 D93 1 -0.22132 -0.20217 0.19692 -0.17117 0.17111 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.01464 -0.01464 0.03842 0.02425 2 R2 -0.00230 -0.00230 0.00019 0.00868 3 R3 -0.00169 -0.00169 -0.00127 0.01107 4 R4 0.00178 0.00178 -0.00512 0.01512 5 R5 -0.00983 -0.00983 -0.00127 0.01744 6 R6 -0.00356 -0.00356 -0.00372 0.01911 7 R7 0.00123 0.00123 -0.00283 0.02023 8 R8 0.04033 0.04033 -0.00246 0.02264 9 R9 0.00016 0.00016 -0.00492 0.00637 10 R10 -0.14713 -0.14713 0.00012 0.02689 11 R11 -0.04328 -0.04328 0.00033 0.02919 12 R12 -0.00008 -0.00008 -0.00070 0.03100 13 R13 0.04343 0.04343 0.00083 0.03391 14 R14 0.00004 0.00004 -0.00224 0.03534 15 R15 -0.00006 -0.00006 0.00108 0.04026 16 R16 -0.19626 -0.19626 0.00224 0.04335 17 R17 0.44817 0.44817 0.00194 0.04455 18 R18 0.00118 0.00118 -0.00174 0.05121 19 R19 0.02186 0.02186 0.00324 0.05448 20 R20 0.01747 0.01747 0.00317 0.06294 21 R21 0.00185 0.00185 0.01439 0.07063 22 R22 0.00889 0.00889 0.02326 0.07375 23 R23 0.00803 0.00803 0.03027 0.07626 24 R24 -0.00460 -0.00460 0.00870 0.07778 25 R25 0.01002 0.01002 -0.00746 0.08071 26 R26 0.00486 0.00486 -0.00850 0.08198 27 A1 -0.00597 -0.00597 -0.01216 0.08732 28 A2 0.00631 0.00631 0.00159 0.08989 29 A3 -0.01752 -0.01752 0.01098 0.09631 30 A4 -0.01245 -0.01245 -0.00173 0.10183 31 A5 0.01159 0.01159 -0.00548 0.11285 32 A6 0.01938 0.01938 0.00336 0.12316 33 A7 -0.00226 -0.00226 0.01025 0.13991 34 A8 -0.00919 -0.00919 0.00068 0.15315 35 A9 0.00167 0.00167 -0.00069 0.15954 36 A10 -0.00839 -0.00839 0.00208 0.16034 37 A11 0.00587 0.00587 0.00577 0.17447 38 A12 0.01233 0.01233 -0.00004 0.18346 39 A13 -0.00138 -0.00138 -0.00479 0.18851 40 A14 -0.02628 -0.02628 -0.00539 0.24750 41 A15 0.07747 0.07747 0.00840 0.24980 42 A16 -0.00737 -0.00737 0.00075 0.25392 43 A17 0.10374 0.10374 -0.00094 0.26919 44 A18 -0.03391 -0.03391 0.00246 0.29037 45 A19 -0.02078 -0.02078 -0.00130 0.30296 46 A20 0.00598 0.00598 -0.00792 0.32710 47 A21 0.01353 0.01353 0.01753 0.34782 48 A22 -0.01878 -0.01878 0.00642 0.35142 49 A23 0.01299 0.01299 0.00043 0.35601 50 A24 0.00508 0.00508 0.00987 0.35606 51 A25 -0.02532 -0.02532 0.00187 0.35710 52 A26 -0.02217 -0.02217 0.00036 0.36166 53 A27 0.03972 0.03972 0.00545 0.36168 54 A28 -0.00699 -0.00699 0.00435 0.36193 55 A29 0.09648 0.09648 0.00045 0.36198 56 A30 0.01700 0.01700 -0.00552 0.36603 57 A31 -0.05763 -0.05763 0.00181 0.36632 58 A32 0.06612 0.06612 0.00121 0.36674 59 A33 -0.03411 -0.03411 0.00329 0.38065 60 A34 0.09735 0.09735 0.00186 0.43034 61 A35 -0.01891 -0.01891 0.00158 0.45802 62 A36 0.00597 0.00597 -0.00491 0.87890 63 A37 -0.01566 -0.01566 0.00187 0.87947 64 A38 0.03222 0.03222 0.000001000.00000 65 A39 0.01688 0.01688 0.000001000.00000 66 A40 0.08262 0.08262 0.000001000.00000 67 A41 -0.02152 -0.02152 0.000001000.00000 68 A42 -0.00328 -0.00328 0.000001000.00000 69 A43 -0.00205 -0.00205 0.000001000.00000 70 A44 -0.00369 -0.00369 0.000001000.00000 71 A45 0.01452 0.01452 0.000001000.00000 72 A46 -0.01086 -0.01086 0.000001000.00000 73 A47 -0.08118 -0.08118 0.000001000.00000 74 A48 0.01893 0.01893 0.000001000.00000 75 A49 0.08450 0.08450 0.000001000.00000 76 A50 -0.00418 -0.00418 0.000001000.00000 77 A51 0.01561 0.01561 0.000001000.00000 78 A52 -0.01195 -0.01195 0.000001000.00000 79 A53 -0.01343 -0.01343 0.000001000.00000 80 D1 0.06228 0.06228 0.000001000.00000 81 D2 0.04461 0.04461 0.000001000.00000 82 D3 0.05499 0.05499 0.000001000.00000 83 D4 0.04703 0.04703 0.000001000.00000 84 D5 0.02937 0.02937 0.000001000.00000 85 D6 0.03974 0.03974 0.000001000.00000 86 D7 0.06353 0.06353 0.000001000.00000 87 D8 0.04586 0.04586 0.000001000.00000 88 D9 0.05624 0.05624 0.000001000.00000 89 D10 0.12502 0.12502 0.000001000.00000 90 D11 -0.03909 -0.03909 0.000001000.00000 91 D12 -0.00357 -0.00357 0.000001000.00000 92 D13 0.12889 0.12889 0.000001000.00000 93 D14 -0.03522 -0.03522 0.000001000.00000 94 D15 0.00030 0.00030 0.000001000.00000 95 D16 0.10641 0.10641 0.000001000.00000 96 D17 -0.05769 -0.05769 0.000001000.00000 97 D18 -0.02218 -0.02218 0.000001000.00000 98 D19 -0.23146 -0.23146 0.000001000.00000 99 D20 -0.06074 -0.06074 0.000001000.00000 100 D21 -0.05718 -0.05718 0.000001000.00000 101 D22 -0.21326 -0.21326 0.000001000.00000 102 D23 -0.04254 -0.04254 0.000001000.00000 103 D24 -0.03898 -0.03898 0.000001000.00000 104 D25 -0.22647 -0.22647 0.000001000.00000 105 D26 -0.05574 -0.05574 0.000001000.00000 106 D27 -0.05218 -0.05218 0.000001000.00000 107 D28 0.09297 0.09297 0.000001000.00000 108 D29 0.08020 0.08020 0.000001000.00000 109 D30 0.08937 0.08937 0.000001000.00000 110 D31 0.22156 0.22156 0.000001000.00000 111 D32 0.20239 0.20239 0.000001000.00000 112 D33 0.03865 0.03865 0.000001000.00000 113 D34 0.01948 0.01948 0.000001000.00000 114 D35 0.06063 0.06063 0.000001000.00000 115 D36 0.04147 0.04147 0.000001000.00000 116 D37 0.01597 0.01597 0.000001000.00000 117 D38 0.01906 0.01906 0.000001000.00000 118 D39 0.04242 0.04242 0.000001000.00000 119 D40 -0.01292 -0.01292 0.000001000.00000 120 D41 -0.00983 -0.00983 0.000001000.00000 121 D42 0.01353 0.01353 0.000001000.00000 122 D43 0.01667 0.01667 0.000001000.00000 123 D44 0.01977 0.01977 0.000001000.00000 124 D45 0.04312 0.04312 0.000001000.00000 125 D46 -0.01506 -0.01506 0.000001000.00000 126 D47 -0.03624 -0.03624 0.000001000.00000 127 D48 0.00409 0.00409 0.000001000.00000 128 D49 -0.01710 -0.01710 0.000001000.00000 129 D50 -0.14787 -0.14787 0.000001000.00000 130 D51 0.02776 0.02776 0.000001000.00000 131 D52 -0.04926 -0.04926 0.000001000.00000 132 D53 -0.12650 -0.12650 0.000001000.00000 133 D54 0.04913 0.04913 0.000001000.00000 134 D55 -0.02789 -0.02789 0.000001000.00000 135 D56 0.00491 0.00491 0.000001000.00000 136 D57 -0.00989 -0.00989 0.000001000.00000 137 D58 -0.01622 -0.01622 0.000001000.00000 138 D59 0.01216 0.01216 0.000001000.00000 139 D60 -0.00265 -0.00265 0.000001000.00000 140 D61 -0.00898 -0.00898 0.000001000.00000 141 D62 0.00501 0.00501 0.000001000.00000 142 D63 -0.00980 -0.00980 0.000001000.00000 143 D64 -0.01613 -0.01613 0.000001000.00000 144 D65 -0.13445 -0.13445 0.000001000.00000 145 D66 -0.11469 -0.11469 0.000001000.00000 146 D67 -0.09592 -0.09592 0.000001000.00000 147 D68 -0.01048 -0.01048 0.000001000.00000 148 D69 -0.05162 -0.05162 0.000001000.00000 149 D70 0.09060 0.09060 0.000001000.00000 150 D71 0.04156 0.04156 0.000001000.00000 151 D72 0.00042 0.00042 0.000001000.00000 152 D73 0.14263 0.14263 0.000001000.00000 153 D74 -0.10301 -0.10301 0.000001000.00000 154 D75 -0.14416 -0.14416 0.000001000.00000 155 D76 -0.00194 -0.00194 0.000001000.00000 156 D77 0.00236 0.00236 0.000001000.00000 157 D78 -0.01254 -0.01254 0.000001000.00000 158 D79 -0.09395 -0.09395 0.000001000.00000 159 D80 -0.14407 -0.14407 0.000001000.00000 160 D81 -0.15897 -0.15897 0.000001000.00000 161 D82 0.04597 0.04597 0.000001000.00000 162 D83 -0.00415 -0.00415 0.000001000.00000 163 D84 -0.01905 -0.01905 0.000001000.00000 164 D85 0.08991 0.08991 0.000001000.00000 165 D86 0.08614 0.08614 0.000001000.00000 166 D87 0.02628 0.02628 0.000001000.00000 167 D88 0.02251 0.02251 0.000001000.00000 168 D89 0.16204 0.16204 0.000001000.00000 169 D90 0.15828 0.15828 0.000001000.00000 170 D91 -0.03344 -0.03344 0.000001000.00000 171 D92 -0.03671 -0.03671 0.000001000.00000 172 D93 0.09641 0.09641 0.000001000.00000 173 D94 0.03249 0.03249 0.000001000.00000 174 D95 0.01944 0.01944 0.000001000.00000 RFO step: Lambda0=5.241818035D-02 Lambda=-2.65210989D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.02789028 RMS(Int)= 0.00089758 Iteration 2 RMS(Cart)= 0.00088803 RMS(Int)= 0.00045399 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00045399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88630 -0.00588 0.00000 0.00504 0.00526 2.89157 R2 2.84335 -0.00904 0.00000 -0.00352 -0.00352 2.83983 R3 2.09256 0.01079 0.00000 0.00601 0.00601 2.09858 R4 2.08471 0.01246 0.00000 0.00471 0.00471 2.08942 R5 2.84675 -0.01245 0.00000 -0.00119 -0.00128 2.84547 R6 2.09174 0.02545 0.00000 0.01277 0.01298 2.10471 R7 2.08326 0.01171 0.00000 0.00460 0.00460 2.08787 R8 2.60066 -0.01466 0.00000 -0.03029 -0.03031 2.57035 R9 2.05990 0.00690 0.00000 0.00324 0.00324 2.06314 R10 4.31265 0.04646 0.00000 0.15575 0.15566 4.46831 R11 2.70290 0.00230 0.00000 0.02992 0.03029 2.73319 R12 2.05812 0.00670 0.00000 0.00346 0.00346 2.06158 R13 2.60569 -0.01670 0.00000 -0.03236 -0.03199 2.57370 R14 2.05845 0.00681 0.00000 0.00335 0.00335 2.06180 R15 2.05933 0.00661 0.00000 0.00319 0.00319 2.06252 R16 4.31891 0.04028 0.00000 0.17547 0.17508 4.49399 R17 2.89127 0.06941 0.00000 -0.11781 -0.11755 2.77371 R18 2.04604 0.00530 0.00000 0.00193 0.00193 2.04797 R19 2.58543 0.00415 0.00000 -0.01542 -0.01554 2.56990 R20 2.84802 0.00092 0.00000 -0.00689 -0.00689 2.84113 R21 2.04781 0.00582 0.00000 0.00157 0.00157 2.04938 R22 2.82320 0.00060 0.00000 -0.00156 -0.00137 2.82183 R23 2.30941 -0.00983 0.00000 -0.00534 -0.00534 2.30407 R24 2.68490 -0.01321 0.00000 -0.00258 -0.00282 2.68207 R25 2.31545 -0.00126 0.00000 -0.00530 -0.00530 2.31015 R26 2.70835 0.00011 0.00000 -0.00263 -0.00296 2.70539 A1 1.95191 0.00152 0.00000 0.00537 0.00478 1.95670 A2 1.92139 -0.00020 0.00000 -0.00518 -0.00515 1.91623 A3 1.87308 0.00180 0.00000 0.01239 0.01272 1.88580 A4 1.86996 -0.00141 0.00000 0.00468 0.00487 1.87483 A5 1.95375 -0.00171 0.00000 -0.00769 -0.00761 1.94615 A6 1.89334 -0.00005 0.00000 -0.01041 -0.01049 1.88285 A7 1.96877 0.00037 0.00000 0.00349 0.00248 1.97125 A8 1.87429 -0.00521 0.00000 0.00034 0.00113 1.87542 A9 1.92007 0.00230 0.00000 0.00053 0.00064 1.92071 A10 1.88386 0.00144 0.00000 0.00561 0.00564 1.88949 A11 1.93526 -0.00093 0.00000 -0.00537 -0.00494 1.93032 A12 1.87797 0.00194 0.00000 -0.00471 -0.00504 1.87292 A13 2.13366 -0.00132 0.00000 -0.00005 -0.00309 2.13056 A14 2.01189 -0.00002 0.00000 0.01225 0.01201 2.02389 A15 1.52008 0.00617 0.00000 -0.03248 -0.03225 1.48783 A16 2.11456 0.00058 0.00000 0.00578 0.00551 2.12007 A17 1.45438 0.00401 0.00000 -0.05292 -0.05283 1.40155 A18 1.95102 -0.00757 0.00000 0.00946 0.00938 1.96040 A19 2.08088 0.00143 0.00000 0.01208 0.01117 2.09205 A20 2.11431 -0.00019 0.00000 -0.00060 -0.00015 2.11417 A21 2.08557 -0.00124 0.00000 -0.01074 -0.01032 2.07525 A22 2.08664 -0.00066 0.00000 0.00926 0.00855 2.09519 A23 2.08440 -0.00074 0.00000 -0.01027 -0.00991 2.07449 A24 2.11153 0.00130 0.00000 0.00116 0.00149 2.11302 A25 2.08083 -0.00218 0.00000 0.01302 0.01117 2.09200 A26 2.03077 0.00043 0.00000 0.01090 0.01017 2.04095 A27 1.83474 0.00415 0.00000 -0.01686 -0.01660 1.81814 A28 2.11528 0.00070 0.00000 0.00578 0.00437 2.11966 A29 1.40399 0.00440 0.00000 -0.04870 -0.04838 1.35561 A30 1.79004 -0.00560 0.00000 -0.01741 -0.01746 1.77258 A31 2.33715 0.00178 0.00000 0.03433 0.03442 2.37157 A32 1.42429 0.00121 0.00000 -0.03448 -0.03414 1.39014 A33 1.98552 -0.00981 0.00000 0.00723 0.00703 1.99255 A34 1.51386 0.01259 0.00000 -0.03946 -0.03950 1.47436 A35 2.23611 0.00166 0.00000 0.01266 0.01191 2.24801 A36 2.15580 -0.00048 0.00000 -0.00686 -0.00876 2.14704 A37 1.87052 -0.00201 0.00000 0.00879 0.00885 1.87938 A38 1.79429 -0.00107 0.00000 -0.01763 -0.01780 1.77649 A39 1.51155 -0.00389 0.00000 -0.01406 -0.01380 1.49774 A40 1.60077 0.01276 0.00000 -0.03246 -0.03258 1.56819 A41 2.22905 0.00299 0.00000 0.01507 0.01425 2.24330 A42 1.90020 -0.00358 0.00000 -0.00045 -0.00079 1.89942 A43 2.13443 -0.00078 0.00000 -0.00136 -0.00246 2.13198 A44 2.28475 0.01158 0.00000 0.01068 0.01050 2.29525 A45 1.89073 0.00501 0.00000 -0.00522 -0.00493 1.88579 A46 2.10766 -0.01655 0.00000 -0.00533 -0.00551 2.10214 A47 1.70362 -0.01277 0.00000 0.02933 0.02948 1.73310 A48 1.66747 0.00597 0.00000 0.00136 0.00061 1.66809 A49 1.33760 0.01418 0.00000 -0.01556 -0.01502 1.32258 A50 2.27948 0.00748 0.00000 0.01040 0.01009 2.28957 A51 1.89104 0.00024 0.00000 -0.00854 -0.00834 1.88270 A52 2.11190 -0.00807 0.00000 -0.00274 -0.00287 2.10903 A53 1.87030 0.00007 0.00000 0.00552 0.00529 1.87559 D1 -0.61012 0.00237 0.00000 -0.02458 -0.02456 -0.63467 D2 1.46332 0.00097 0.00000 -0.01538 -0.01537 1.44795 D3 -2.78090 0.00157 0.00000 -0.02051 -0.02040 -2.80129 D4 1.46660 0.00145 0.00000 -0.01871 -0.01881 1.44778 D5 -2.74316 0.00005 0.00000 -0.00950 -0.00963 -2.75278 D6 -0.70418 0.00064 0.00000 -0.01464 -0.01465 -0.71884 D7 -2.75924 0.00231 0.00000 -0.02682 -0.02687 -2.78611 D8 -0.68581 0.00092 0.00000 -0.01762 -0.01769 -0.70349 D9 1.35316 0.00151 0.00000 -0.02276 -0.02271 1.33045 D10 0.73730 0.00295 0.00000 -0.06840 -0.06880 0.66850 D11 -2.75393 0.00000 0.00000 0.02149 0.02157 -2.73236 D12 -0.78758 -0.00394 0.00000 -0.00530 -0.00552 -0.79310 D13 -1.36960 0.00320 0.00000 -0.06827 -0.06849 -1.43809 D14 1.42236 0.00025 0.00000 0.02163 0.02187 1.44423 D15 -2.89448 -0.00369 0.00000 -0.00516 -0.00522 -2.89970 D16 2.84001 0.00513 0.00000 -0.05409 -0.05442 2.78559 D17 -0.65122 0.00218 0.00000 0.03581 0.03595 -0.61527 D18 1.31513 -0.00176 0.00000 0.00902 0.00886 1.32398 D19 0.11223 -0.00678 0.00000 0.11338 0.11339 0.22562 D20 -2.80238 -0.00319 0.00000 0.02553 0.02561 -2.77678 D21 1.51266 0.00222 0.00000 0.02916 0.02946 1.54212 D22 -1.95562 -0.00150 0.00000 0.10721 0.10678 -1.84885 D23 1.41294 0.00209 0.00000 0.01935 0.01899 1.43194 D24 -0.55520 0.00751 0.00000 0.02299 0.02284 -0.53235 D25 2.27465 -0.00419 0.00000 0.11258 0.11230 2.38696 D26 -0.63996 -0.00060 0.00000 0.02472 0.02452 -0.61544 D27 -2.60810 0.00482 0.00000 0.02836 0.02837 -2.57973 D28 -1.94617 0.00216 0.00000 -0.03433 -0.03438 -1.98055 D29 0.18114 0.00043 0.00000 -0.02676 -0.02750 0.15364 D30 2.27063 0.00119 0.00000 -0.03265 -0.03307 2.23756 D31 0.34402 0.00360 0.00000 -0.11634 -0.11643 0.22759 D32 -2.87276 0.00345 0.00000 -0.10534 -0.10500 -2.97776 D33 -3.03767 -0.00030 0.00000 -0.02265 -0.02312 -3.06079 D34 0.02874 -0.00044 0.00000 -0.01165 -0.01169 0.01705 D35 -1.09224 -0.00669 0.00000 -0.04284 -0.04319 -1.13542 D36 1.97417 -0.00684 0.00000 -0.03184 -0.03176 1.94241 D37 2.98876 -0.00023 0.00000 -0.00933 -0.00921 2.97956 D38 -1.05893 0.00060 0.00000 -0.00951 -0.00996 -1.06890 D39 0.81450 0.00322 0.00000 -0.01682 -0.01730 0.79720 D40 -1.14858 -0.00318 0.00000 0.00343 0.00382 -1.14477 D41 1.08691 -0.00235 0.00000 0.00324 0.00306 1.08997 D42 2.96034 0.00027 0.00000 -0.00406 -0.00428 2.95606 D43 0.96230 -0.00174 0.00000 -0.01030 -0.00992 0.95238 D44 -3.08540 -0.00092 0.00000 -0.01048 -0.01067 -3.09607 D45 -1.21197 0.00171 0.00000 -0.01778 -0.01801 -1.22998 D46 -0.25276 0.00292 0.00000 0.01480 0.01533 -0.23742 D47 2.85139 -0.00023 0.00000 0.01903 0.01962 2.87101 D48 2.96277 0.00302 0.00000 0.00356 0.00374 2.96651 D49 -0.21627 -0.00013 0.00000 0.00779 0.00803 -0.20824 D50 -0.30736 -0.00636 0.00000 0.07205 0.07256 -0.23481 D51 -3.08193 -0.00316 0.00000 -0.02347 -0.02325 -3.10518 D52 1.47394 0.00088 0.00000 0.02592 0.02627 1.50021 D53 2.87228 -0.00311 0.00000 0.06800 0.06842 2.94069 D54 0.09771 0.00008 0.00000 -0.02752 -0.02739 0.07032 D55 -1.62961 0.00412 0.00000 0.02187 0.02213 -1.60748 D56 1.01585 -0.00122 0.00000 -0.00421 -0.00387 1.01198 D57 -3.03421 0.00081 0.00000 0.00612 0.00610 -3.02811 D58 -0.90048 -0.00062 0.00000 0.00645 0.00626 -0.89422 D59 -1.04122 0.00029 0.00000 -0.00797 -0.00744 -1.04866 D60 1.19191 0.00231 0.00000 0.00237 0.00253 1.19444 D61 -2.95755 0.00088 0.00000 0.00270 0.00269 -2.95486 D62 -3.13635 -0.00151 0.00000 -0.00725 -0.00714 3.13969 D63 -0.90322 0.00052 0.00000 0.00308 0.00283 -0.90039 D64 1.23051 -0.00091 0.00000 0.00341 0.00299 1.23349 D65 0.59387 -0.00559 0.00000 0.05283 0.05300 0.64687 D66 -1.71472 -0.01175 0.00000 0.03424 0.03429 -1.68043 D67 2.46380 -0.00176 0.00000 0.03692 0.03692 2.50072 D68 -0.03553 0.00072 0.00000 0.00801 0.00783 -0.02770 D69 -1.70549 0.00572 0.00000 0.03578 0.03609 -1.66939 D70 1.64567 0.01327 0.00000 -0.03401 -0.03420 1.61147 D71 1.67846 -0.00507 0.00000 -0.02661 -0.02708 1.65138 D72 0.00850 -0.00007 0.00000 0.00117 0.00119 0.00969 D73 -2.92353 0.00748 0.00000 -0.06862 -0.06910 -2.99263 D74 -1.67736 -0.00942 0.00000 0.04663 0.04661 -1.63076 D75 2.93586 -0.00442 0.00000 0.07441 0.07488 3.01074 D76 0.00384 0.00314 0.00000 0.00462 0.00458 0.00842 D77 1.15750 0.01174 0.00000 0.02593 0.02644 1.18394 D78 -2.02665 0.00166 0.00000 0.00140 0.00171 -2.02493 D79 -2.01456 0.00242 0.00000 0.06131 0.06116 -1.95340 D80 -0.19850 0.00149 0.00000 0.09373 0.09350 -0.10500 D81 2.90053 -0.00860 0.00000 0.06919 0.06878 2.96931 D82 1.32902 0.00618 0.00000 -0.01059 -0.01026 1.31876 D83 -3.13811 0.00524 0.00000 0.02183 0.02208 -3.11603 D84 -0.03908 -0.00484 0.00000 -0.00271 -0.00264 -0.04172 D85 -1.27927 -0.00093 0.00000 -0.04826 -0.04836 -1.32763 D86 1.85083 0.00284 0.00000 -0.03548 -0.03546 1.81537 D87 -3.09715 -0.00396 0.00000 -0.01776 -0.01786 -3.11502 D88 0.03294 -0.00020 0.00000 -0.00498 -0.00496 0.02798 D89 0.24037 0.00253 0.00000 -0.08538 -0.08517 0.15520 D90 -2.91272 0.00630 0.00000 -0.07260 -0.07227 -2.98499 D91 -0.05653 -0.00293 0.00000 0.00294 0.00298 -0.05355 D92 3.07495 0.00059 0.00000 0.01431 0.01431 3.08926 D93 -1.57652 0.01400 0.00000 -0.02881 -0.02932 -1.60584 D94 0.05896 0.00471 0.00000 -0.00034 -0.00042 0.05853 D95 -3.12033 -0.00379 0.00000 -0.02167 -0.02169 3.14116 Item Value Threshold Converged? Maximum Force 0.069406 0.000450 NO RMS Force 0.009085 0.000300 NO Maximum Displacement 0.142534 0.001800 NO RMS Displacement 0.028048 0.001200 NO Predicted change in Energy=-5.502837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154828 0.760740 -0.314971 2 6 0 -1.202056 -0.714255 0.089408 3 6 0 0.133555 -1.399027 -0.031159 4 6 0 1.288911 -0.702893 -0.206112 5 6 0 1.305240 0.728761 -0.001157 6 6 0 0.134093 1.417739 0.091679 7 1 0 0.107347 -2.487934 -0.105688 8 1 0 -1.521857 -0.758323 1.155363 9 1 0 -1.966505 -1.245773 -0.505408 10 1 0 -1.240308 0.851028 -1.418509 11 1 0 -2.027996 1.267639 0.135743 12 1 0 2.224149 -1.212411 -0.442486 13 1 0 2.265989 1.234205 0.107900 14 1 0 0.119567 2.502364 0.212573 15 6 0 0.492203 -0.658939 2.185738 16 1 0 1.343150 -1.318254 2.060492 17 6 0 0.475846 0.693134 2.330786 18 1 0 1.313698 1.381608 2.341635 19 6 0 -0.911195 1.123864 2.677737 20 6 0 -0.904726 -1.160754 2.424849 21 8 0 -1.363839 -2.293743 2.426175 22 8 0 -1.389394 2.228406 2.872439 23 8 0 -1.721760 -0.037424 2.771471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530151 0.000000 3 C 2.530824 1.505757 0.000000 4 C 2.850602 2.508461 1.360169 0.000000 5 C 2.480208 2.894310 2.429244 1.446342 0.000000 6 C 1.502774 2.516087 2.819443 2.432974 1.361945 7 H 3.491528 2.213264 1.091769 2.143023 3.434094 8 H 2.145727 1.113767 2.135117 3.123637 3.397269 9 H 2.172827 1.104852 2.158390 3.313914 3.854525 10 H 1.110520 2.173796 2.979091 3.206482 2.916101 11 H 1.105674 2.147610 3.436752 3.873207 3.379289 12 H 3.914980 3.502849 2.138832 1.090941 2.192559 13 H 3.479221 3.977961 3.391242 2.192175 1.091058 14 H 2.221630 3.479726 3.909022 3.437490 2.144101 15 C 3.313872 2.695955 2.364528 2.521433 2.714637 16 H 4.025535 3.275372 2.417571 2.349278 2.905531 17 C 3.108648 3.133668 3.173812 3.007626 2.475302 18 H 3.679219 3.974190 3.841201 3.291926 2.432069 19 C 3.024487 3.187904 3.846375 4.061292 3.499309 20 C 3.355787 2.396258 2.677084 3.455957 3.786783 21 O 4.109432 2.825144 3.013502 4.061628 4.706533 22 O 3.516909 4.054579 4.889634 5.024272 4.215156 23 O 3.237994 2.814544 3.626416 4.286373 4.175792 6 7 8 9 10 6 C 0.000000 7 H 3.910748 0.000000 8 H 2.934082 2.690003 0.000000 9 H 3.444317 2.450225 1.787031 0.000000 10 H 2.119152 3.832537 3.048623 2.399518 0.000000 11 H 2.167741 4.326928 2.323859 2.594628 1.791569 12 H 3.401670 2.494242 4.097790 4.191259 4.148839 13 H 2.139844 4.308094 4.406260 4.943727 3.843289 14 H 1.091439 5.000451 3.770306 4.349221 2.690093 15 C 2.970845 2.957021 2.264506 3.692138 4.274599 16 H 3.581020 2.754577 3.056313 4.188426 4.845977 17 C 2.378118 4.023853 2.734806 4.215262 4.126418 18 H 2.540684 4.734768 3.745253 5.076270 4.576368 19 C 2.804761 4.672255 2.496629 4.106248 4.118494 20 C 3.629250 3.031389 1.467786 3.117853 4.351010 21 O 4.633440 2.934694 1.999362 3.171061 4.968545 22 O 3.272739 5.775235 3.447672 4.879838 4.509061 23 O 3.569730 4.198652 1.780860 3.501134 4.310114 11 12 13 14 15 11 H 0.000000 12 H 4.956384 0.000000 13 H 4.294206 2.508108 0.000000 14 H 2.478402 4.319482 2.495258 0.000000 15 C 3.776981 3.195862 3.323812 3.745140 0.000000 16 H 4.664347 2.655610 3.343546 4.416909 1.083741 17 C 3.378978 3.791926 2.904925 2.808393 1.359930 18 H 4.005729 3.912696 2.432727 2.686065 2.205219 19 C 2.780225 5.002435 4.087877 3.006620 2.321632 20 C 3.521198 4.244307 4.599730 4.400202 1.503463 21 O 4.286097 4.719338 5.567447 5.486635 2.485012 22 O 2.969914 5.990463 4.689663 3.070326 3.514076 23 O 2.957030 5.223057 4.961230 4.048329 2.372972 16 17 18 19 20 16 H 0.000000 17 C 2.207025 0.000000 18 H 2.714621 1.084486 0.000000 19 C 3.380385 1.493246 2.264850 0.000000 20 C 2.282654 2.313381 3.375194 2.298581 0.000000 21 O 2.900533 3.509270 4.548028 3.456618 1.222477 22 O 4.550259 2.475796 2.881931 1.219261 3.452774 23 O 3.397012 2.357412 3.378227 1.419293 1.431630 21 22 23 21 O 0.000000 22 O 4.544187 0.000000 23 O 2.310479 2.292302 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 0.831833 -0.805268 1.571943 2 6 0 0.717221 0.694258 1.289728 3 6 0 1.635263 1.156307 0.189266 4 6 0 2.272221 0.281574 -0.634861 5 6 0 1.869836 -1.107436 -0.660248 6 6 0 1.060734 -1.600983 0.317842 7 1 0 1.866231 2.223282 0.175997 8 1 0 -0.332343 0.895931 0.976325 9 1 0 0.900082 1.268955 2.215462 10 1 0 1.691754 -0.995966 2.248275 11 1 0 -0.088331 -1.126944 2.093803 12 1 0 3.046781 0.618851 -1.325117 13 1 0 2.199607 -1.736174 -1.488708 14 1 0 0.770398 -2.652868 0.339774 15 6 0 -0.148428 0.605413 -1.261925 16 1 0 0.514259 1.114090 -1.952279 17 6 0 -0.504717 -0.706696 -1.232983 18 1 0 -0.188423 -1.507330 -1.892568 19 6 0 -1.595952 -0.887749 -0.229882 20 6 0 -0.998559 1.331681 -0.256832 21 8 0 -1.051196 2.514329 0.048163 22 8 0 -2.195107 -1.882530 0.141632 23 8 0 -1.905788 0.384646 0.317297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1749484 0.9839658 0.7371068 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 477.3234302473 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 0.003393 -0.005351 0.022900 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) = 0.623930302538E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 0.016096558 -0.008372115 0.009831477 2 6 0.022665949 0.012382596 -0.041089379 3 6 -0.004378464 0.015407135 -0.028149677 4 6 -0.012612881 0.002465356 -0.004363118 5 6 -0.011043857 0.002163073 -0.017108657 6 6 0.000965120 -0.010882805 -0.029437756 7 1 -0.000604638 -0.005730851 0.002459589 8 1 -0.030394898 0.004970962 -0.060478491 9 1 -0.005407256 -0.005224663 -0.006848841 10 1 -0.000737157 0.000990856 -0.008773796 11 1 -0.006992657 0.006865859 0.004849731 12 1 0.005990745 -0.001743188 0.000770455 13 1 0.006003098 0.001130595 0.000726990 14 1 -0.001771579 0.004902629 0.004707855 15 6 -0.000380798 0.002247612 0.037421535 16 1 0.002918621 -0.004984486 0.004928697 17 6 -0.000583027 -0.005829596 0.019724489 18 1 0.002525991 0.004618231 0.002771524 19 6 0.005462833 -0.005023028 0.000959235 20 6 0.028225293 -0.010801296 0.050313665 21 8 -0.006916177 -0.006946745 0.021436819 22 8 -0.007708839 -0.008766047 0.002156303 23 8 -0.001321978 0.016159916 0.033191349 ------------------------------------------------------------------- Cartesian Forces: Max 0.060478491 RMS 0.016141260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083967690 RMS 0.009907541 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 --- -0.00198 0.00663 0.00863 0.01102 0.01536 Eigenvalues --- 0.01750 0.01922 0.01988 0.02382 0.02649 Eigenvalues --- 0.02868 0.03040 0.03369 0.03506 0.04017 Eigenvalues --- 0.04376 0.04454 0.05159 0.05549 0.06295 Eigenvalues --- 0.07201 0.07602 0.07737 0.08188 0.08256 Eigenvalues --- 0.08566 0.09058 0.09648 0.10140 0.10975 Eigenvalues --- 0.11783 0.12642 0.14292 0.15574 0.15967 Eigenvalues --- 0.16043 0.17478 0.18406 0.18822 0.24777 Eigenvalues --- 0.24995 0.25401 0.26988 0.29051 0.30300 Eigenvalues --- 0.32690 0.34662 0.35142 0.35601 0.35610 Eigenvalues --- 0.35776 0.36166 0.36170 0.36195 0.36198 Eigenvalues --- 0.36526 0.36632 0.36661 0.38117 0.44273 Eigenvalues --- 0.46055 0.87912 0.880311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R10 R16 D80 D25 D22 1 0.33126 0.32215 0.26356 0.22855 0.22696 D19 D31 D50 D89 D79 1 0.20116 -0.18202 0.17876 -0.16733 0.16528 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01885 -0.01191 0.02164 -0.00198 2 R2 -0.01070 0.00281 -0.00631 0.00663 3 R3 0.00437 0.00141 0.00026 0.00863 4 R4 0.00829 -0.00055 0.00017 0.01102 5 R5 -0.01517 -0.01103 -0.00530 0.01536 6 R6 0.00605 0.00922 -0.00042 0.01750 7 R7 0.00736 -0.00061 -0.00600 0.01922 8 R8 0.02732 -0.02049 -0.00452 0.01988 9 R9 0.00391 -0.00033 0.00023 0.02382 10 R10 -0.06256 0.33126 0.00067 0.02649 11 R11 -0.03687 0.03983 0.00043 0.02868 12 R12 0.00361 0.00207 -0.00261 0.03040 13 R13 0.03018 -0.01733 -0.00237 0.03369 14 R14 0.00374 0.00174 -0.00627 0.03506 15 R15 0.00354 0.00017 0.00331 0.04017 16 R16 -0.11512 0.32215 0.00041 0.04376 17 R17 0.53219 -0.00017 0.00116 0.04454 18 R18 0.00398 0.00102 0.00118 0.05159 19 R19 0.02202 -0.03040 -0.00643 0.05549 20 R20 0.01925 0.01454 -0.00263 0.06295 21 R21 0.00483 -0.00134 0.01159 0.07201 22 R22 0.00853 0.01245 0.01408 0.07602 23 R23 0.00541 0.00112 -0.00551 0.07737 24 R24 -0.00962 0.00336 0.00330 0.08188 25 R25 0.00861 0.00943 0.00350 0.08256 26 R26 0.00509 0.03314 0.02132 0.08566 27 A1 -0.00248 0.00578 0.00935 0.09058 28 A2 0.00503 -0.00568 -0.00850 0.09648 29 A3 -0.01906 -0.00123 0.01941 0.10140 30 A4 -0.01373 0.00800 0.07157 0.10975 31 A5 0.01036 0.00044 0.07495 0.11783 32 A6 0.02129 -0.00800 0.02986 0.12642 33 A7 0.00548 0.00364 0.01586 0.14292 34 A8 -0.01709 -0.02592 -0.00043 0.15574 35 A9 0.00264 0.01180 -0.00064 0.15967 36 A10 -0.00740 0.00641 0.00048 0.16043 37 A11 0.00161 0.01212 0.01221 0.17478 38 A12 0.01459 -0.01014 -0.01216 0.18406 39 A13 0.00896 0.00414 -0.00605 0.18822 40 A14 -0.02956 0.00189 -0.01851 0.24777 41 A15 0.08142 -0.02814 0.01490 0.24995 42 A16 0.00015 0.01010 0.00684 0.25401 43 A17 0.10038 -0.12316 -0.00440 0.26988 44 A18 -0.04168 0.04685 0.00214 0.29051 45 A19 -0.01632 0.00010 -0.00223 0.30300 46 A20 0.00574 0.02144 -0.00616 0.32690 47 A21 0.00918 -0.01906 0.03216 0.34662 48 A22 -0.01452 0.00694 0.00962 0.35142 49 A23 0.00855 -0.02301 -0.00038 0.35601 50 A24 0.00506 0.01817 0.01668 0.35610 51 A25 -0.01766 0.02730 -0.00229 0.35776 52 A26 -0.02010 0.00269 0.00016 0.36166 53 A27 0.04120 0.00817 0.00790 0.36170 54 A28 0.00042 0.00807 0.00797 0.36195 55 A29 0.09354 -0.12883 0.00078 0.36198 56 A30 0.00765 -0.02036 -0.00949 0.36526 57 A31 -0.04951 0.07328 0.00136 0.36632 58 A32 0.05736 -0.09161 0.00417 0.36661 59 A33 -0.04469 0.01436 0.01407 0.38117 60 A34 0.10061 -0.04462 -0.01086 0.44273 61 A35 -0.00986 0.01568 0.00347 0.46055 62 A36 0.01007 -0.00084 -0.00291 0.87912 63 A37 -0.01648 0.00414 0.01080 0.88031 64 A38 0.03289 -0.04392 0.000001000.00000 65 A39 0.00101 -0.05192 0.000001000.00000 66 A40 0.08487 -0.03528 0.000001000.00000 67 A41 -0.01275 0.00924 0.000001000.00000 68 A42 -0.00311 0.01254 0.000001000.00000 69 A43 0.00021 -0.00312 0.000001000.00000 70 A44 0.00675 0.00728 0.000001000.00000 71 A45 0.01468 -0.00599 0.000001000.00000 72 A46 -0.02143 -0.00136 0.000001000.00000 73 A47 -0.08745 0.01141 0.000001000.00000 74 A48 0.02959 0.06308 0.000001000.00000 75 A49 0.09841 0.06032 0.000001000.00000 76 A50 0.00506 -0.00126 0.000001000.00000 77 A51 0.01375 -0.01048 0.000001000.00000 78 A52 -0.02098 0.00250 0.000001000.00000 79 A53 -0.01159 -0.00410 0.000001000.00000 80 D1 0.06694 -0.04221 0.000001000.00000 81 D2 0.04972 -0.04925 0.000001000.00000 82 D3 0.05885 -0.06966 0.000001000.00000 83 D4 0.05147 -0.03226 0.000001000.00000 84 D5 0.03425 -0.03930 0.000001000.00000 85 D6 0.04338 -0.05971 0.000001000.00000 86 D7 0.06882 -0.04570 0.000001000.00000 87 D8 0.05160 -0.05273 0.000001000.00000 88 D9 0.06072 -0.07315 0.000001000.00000 89 D10 0.11940 -0.14495 0.000001000.00000 90 D11 -0.03558 0.01414 0.000001000.00000 91 D12 -0.00921 -0.00409 0.000001000.00000 92 D13 0.12373 -0.14670 0.000001000.00000 93 D14 -0.03125 0.01240 0.000001000.00000 94 D15 -0.00489 -0.00583 0.000001000.00000 95 D16 0.10045 -0.14214 0.000001000.00000 96 D17 -0.05453 0.01696 0.000001000.00000 97 D18 -0.02817 -0.00127 0.000001000.00000 98 D19 -0.22860 0.20116 0.000001000.00000 99 D20 -0.06508 0.07149 0.000001000.00000 100 D21 -0.05529 0.03277 0.000001000.00000 101 D22 -0.20572 0.22696 0.000001000.00000 102 D23 -0.04221 0.09729 0.000001000.00000 103 D24 -0.03242 0.05856 0.000001000.00000 104 D25 -0.21988 0.22855 0.000001000.00000 105 D26 -0.05637 0.09888 0.000001000.00000 106 D27 -0.04657 0.06015 0.000001000.00000 107 D28 0.09916 -0.06140 0.000001000.00000 108 D29 0.09139 -0.06857 0.000001000.00000 109 D30 0.09736 -0.05633 0.000001000.00000 110 D31 0.21056 -0.18202 0.000001000.00000 111 D32 0.18491 -0.13685 0.000001000.00000 112 D33 0.03586 -0.04595 0.000001000.00000 113 D34 0.01021 -0.00079 0.000001000.00000 114 D35 0.04614 -0.06313 0.000001000.00000 115 D36 0.02049 -0.01796 0.000001000.00000 116 D37 0.01428 0.00923 0.000001000.00000 117 D38 0.02257 -0.01087 0.000001000.00000 118 D39 0.04714 -0.02544 0.000001000.00000 119 D40 -0.01913 0.04720 0.000001000.00000 120 D41 -0.01085 0.02711 0.000001000.00000 121 D42 0.01373 0.01254 0.000001000.00000 122 D43 0.01702 0.01379 0.000001000.00000 123 D44 0.02531 -0.00630 0.000001000.00000 124 D45 0.04988 -0.02087 0.000001000.00000 125 D46 -0.00696 -0.01759 0.000001000.00000 126 D47 -0.03768 0.05426 0.000001000.00000 127 D48 0.01822 -0.06321 0.000001000.00000 128 D49 -0.01250 0.00864 0.000001000.00000 129 D50 -0.15140 0.17876 0.000001000.00000 130 D51 0.01399 0.01295 0.000001000.00000 131 D52 -0.05033 0.11448 0.000001000.00000 132 D53 -0.12005 0.10609 0.000001000.00000 133 D54 0.04534 -0.05971 0.000001000.00000 134 D55 -0.01898 0.04181 0.000001000.00000 135 D56 0.00293 -0.02002 0.000001000.00000 136 D57 -0.00753 -0.02456 0.000001000.00000 137 D58 -0.01486 -0.02203 0.000001000.00000 138 D59 0.01005 -0.02557 0.000001000.00000 139 D60 -0.00041 -0.03011 0.000001000.00000 140 D61 -0.00774 -0.02757 0.000001000.00000 141 D62 0.00036 -0.02244 0.000001000.00000 142 D63 -0.01010 -0.02699 0.000001000.00000 143 D64 -0.01743 -0.02445 0.000001000.00000 144 D65 -0.14502 0.08881 0.000001000.00000 145 D66 -0.13450 0.06683 0.000001000.00000 146 D67 -0.10233 0.08133 0.000001000.00000 147 D68 -0.00772 0.01546 0.000001000.00000 148 D69 -0.03239 0.11652 0.000001000.00000 149 D70 0.09508 -0.03543 0.000001000.00000 150 D71 0.02847 -0.09127 0.000001000.00000 151 D72 0.00380 0.00978 0.000001000.00000 152 D73 0.13127 -0.14217 0.000001000.00000 153 D74 -0.10052 0.05989 0.000001000.00000 154 D75 -0.12519 0.16095 0.000001000.00000 155 D76 0.00228 0.00900 0.000001000.00000 156 D77 0.02839 0.11995 0.000001000.00000 157 D78 -0.01077 -0.04432 0.000001000.00000 158 D79 -0.06969 0.16528 0.000001000.00000 159 D80 -0.10996 0.26356 0.000001000.00000 160 D81 -0.14912 0.09929 0.000001000.00000 161 D82 0.05193 0.02325 0.000001000.00000 162 D83 0.01166 0.12153 0.000001000.00000 163 D84 -0.02750 -0.04274 0.000001000.00000 164 D85 0.08678 -0.08383 0.000001000.00000 165 D86 0.08814 -0.02936 0.000001000.00000 166 D87 0.02260 -0.02592 0.000001000.00000 167 D88 0.02395 0.02854 0.000001000.00000 168 D89 0.14154 -0.16733 0.000001000.00000 169 D90 0.14290 -0.11286 0.000001000.00000 170 D91 -0.04040 -0.05448 0.000001000.00000 171 D92 -0.03925 -0.00718 0.000001000.00000 172 D93 0.10941 0.02697 0.000001000.00000 173 D94 0.04190 0.05968 0.000001000.00000 174 D95 0.00859 -0.08439 0.000001000.00000 RFO step: Lambda0=2.067545822D-02 Lambda=-7.94789769D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.04284344 RMS(Int)= 0.00207711 Iteration 2 RMS(Cart)= 0.00233635 RMS(Int)= 0.00068608 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00068607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89157 -0.00832 0.00000 -0.00174 -0.00158 2.88998 R2 2.83983 -0.00779 0.00000 -0.01148 -0.01186 2.82797 R3 2.09858 0.00886 0.00000 0.01007 0.01007 2.10865 R4 2.08942 0.01065 0.00000 0.01269 0.01269 2.10211 R5 2.84547 -0.01282 0.00000 -0.00905 -0.00923 2.83624 R6 2.10471 0.02374 0.00000 0.02130 0.02156 2.12627 R7 2.08787 0.00994 0.00000 0.01195 0.01195 2.09982 R8 2.57035 -0.00599 0.00000 0.00005 0.00054 2.57088 R9 2.06314 0.00556 0.00000 0.00705 0.00705 2.07020 R10 4.46831 0.04777 0.00000 -0.05067 -0.05086 4.41745 R11 2.73319 -0.00474 0.00000 -0.01772 -0.01700 2.71619 R12 2.06158 0.00578 0.00000 0.00592 0.00592 2.06750 R13 2.57370 -0.00756 0.00000 -0.00307 -0.00286 2.57084 R14 2.06180 0.00588 0.00000 0.00611 0.00611 2.06791 R15 2.06252 0.00542 0.00000 0.00655 0.00655 2.06907 R16 4.49399 0.03974 0.00000 -0.06014 -0.06069 4.43330 R17 2.77371 0.08397 0.00000 0.22284 0.22340 2.99712 R18 2.04797 0.00475 0.00000 0.00542 0.00542 2.05339 R19 2.56990 0.00563 0.00000 0.01726 0.01703 2.58692 R20 2.84113 0.00610 0.00000 -0.00001 0.00005 2.84118 R21 2.04938 0.00491 0.00000 0.00675 0.00675 2.05614 R22 2.82183 0.00370 0.00000 -0.00035 -0.00001 2.82182 R23 2.30407 -0.00457 0.00000 -0.00298 -0.00298 2.30109 R24 2.68207 -0.01197 0.00000 -0.01434 -0.01462 2.66745 R25 2.31015 0.00906 0.00000 -0.00217 -0.00217 2.30797 R26 2.70539 0.00866 0.00000 -0.01275 -0.01325 2.69214 A1 1.95670 0.00102 0.00000 -0.00073 -0.00170 1.95500 A2 1.91623 0.00009 0.00000 0.00217 0.00209 1.91832 A3 1.88580 0.00083 0.00000 0.00514 0.00576 1.89156 A4 1.87483 -0.00151 0.00000 -0.00769 -0.00741 1.86742 A5 1.94615 -0.00071 0.00000 -0.00288 -0.00260 1.94354 A6 1.88285 0.00027 0.00000 0.00421 0.00403 1.88688 A7 1.97125 0.00091 0.00000 0.00158 0.00048 1.97173 A8 1.87542 -0.00619 0.00000 0.00125 0.00259 1.87801 A9 1.92071 0.00221 0.00000 -0.00131 -0.00150 1.91921 A10 1.88949 0.00119 0.00000 -0.00137 -0.00187 1.88762 A11 1.93032 -0.00050 0.00000 -0.00940 -0.00873 1.92160 A12 1.87292 0.00227 0.00000 0.01013 0.00989 1.88282 A13 2.13056 0.00034 0.00000 -0.00267 -0.00651 2.12405 A14 2.02389 -0.00101 0.00000 -0.00314 -0.00303 2.02086 A15 1.48783 0.00847 0.00000 0.03315 0.03358 1.52141 A16 2.12007 0.00002 0.00000 -0.00424 -0.00349 2.11658 A17 1.40155 0.00278 0.00000 0.07316 0.07386 1.47541 A18 1.96040 -0.00706 0.00000 -0.04156 -0.04198 1.91841 A19 2.09205 0.00002 0.00000 0.00088 -0.00007 2.09198 A20 2.11417 0.00142 0.00000 -0.00751 -0.00715 2.10702 A21 2.07525 -0.00143 0.00000 0.00526 0.00558 2.08083 A22 2.09519 -0.00129 0.00000 -0.00577 -0.00742 2.08777 A23 2.07449 -0.00119 0.00000 0.00782 0.00806 2.08255 A24 2.11302 0.00242 0.00000 -0.00358 -0.00338 2.10964 A25 2.09200 -0.00122 0.00000 -0.01705 -0.01984 2.07217 A26 2.04095 -0.00003 0.00000 -0.00209 -0.00249 2.03846 A27 1.81814 0.00640 0.00000 0.00760 0.00810 1.82624 A28 2.11966 0.00024 0.00000 -0.00307 -0.00404 2.11561 A29 1.35561 0.00332 0.00000 0.07798 0.07856 1.43417 A30 1.77258 -0.00585 0.00000 -0.00278 -0.00303 1.76955 A31 2.37157 0.00317 0.00000 -0.03093 -0.03138 2.34019 A32 1.39014 0.00090 0.00000 0.05289 0.05380 1.44394 A33 1.99255 -0.01018 0.00000 -0.02879 -0.02939 1.96316 A34 1.47436 0.01437 0.00000 0.05216 0.05267 1.52703 A35 2.24801 0.00201 0.00000 -0.00341 -0.00427 2.24374 A36 2.14704 0.00040 0.00000 -0.00437 -0.00795 2.13909 A37 1.87938 -0.00307 0.00000 -0.00412 -0.00375 1.87562 A38 1.77649 -0.00123 0.00000 0.02344 0.02312 1.79961 A39 1.49774 -0.00461 0.00000 0.02019 0.02055 1.51829 A40 1.56819 0.01458 0.00000 0.04794 0.04804 1.61623 A41 2.24330 0.00285 0.00000 0.00252 0.00068 2.24398 A42 1.89942 -0.00251 0.00000 -0.01126 -0.01200 1.88742 A43 2.13198 -0.00135 0.00000 -0.00391 -0.00603 2.12594 A44 2.29525 0.00907 0.00000 0.01181 0.01150 2.30675 A45 1.88579 0.00697 0.00000 0.01126 0.01180 1.89759 A46 2.10214 -0.01605 0.00000 -0.02306 -0.02337 2.07877 A47 1.73310 -0.01669 0.00000 -0.04039 -0.04000 1.69310 A48 1.66809 0.00825 0.00000 -0.01404 -0.01414 1.65395 A49 1.32258 0.01861 0.00000 0.01663 0.01709 1.33966 A50 2.28957 0.00507 0.00000 0.01330 0.01260 2.30216 A51 1.88270 0.00056 0.00000 0.00644 0.00646 1.88917 A52 2.10903 -0.00632 0.00000 -0.01710 -0.01735 2.09168 A53 1.87559 -0.00228 0.00000 -0.00140 -0.00173 1.87385 D1 -0.63467 0.00300 0.00000 0.03371 0.03399 -0.60069 D2 1.44795 0.00093 0.00000 0.03378 0.03368 1.48162 D3 -2.80129 0.00132 0.00000 0.04585 0.04615 -2.75514 D4 1.44778 0.00182 0.00000 0.02504 0.02500 1.47279 D5 -2.75278 -0.00026 0.00000 0.02511 0.02469 -2.72809 D6 -0.71884 0.00013 0.00000 0.03717 0.03716 -0.68167 D7 -2.78611 0.00266 0.00000 0.03423 0.03436 -2.75175 D8 -0.70349 0.00058 0.00000 0.03431 0.03405 -0.66944 D9 1.33045 0.00097 0.00000 0.04637 0.04652 1.37698 D10 0.66850 0.00357 0.00000 0.08579 0.08503 0.75353 D11 -2.73236 -0.00057 0.00000 -0.00680 -0.00711 -2.73947 D12 -0.79310 -0.00359 0.00000 -0.00628 -0.00676 -0.79987 D13 -1.43809 0.00384 0.00000 0.08862 0.08832 -1.34977 D14 1.44423 -0.00030 0.00000 -0.00397 -0.00382 1.44041 D15 -2.89970 -0.00331 0.00000 -0.00345 -0.00347 -2.90317 D16 2.78559 0.00485 0.00000 0.08985 0.08940 2.87500 D17 -0.61527 0.00071 0.00000 -0.00274 -0.00273 -0.61800 D18 1.32398 -0.00231 0.00000 -0.00222 -0.00239 1.32160 D19 0.22562 -0.00794 0.00000 -0.12930 -0.12886 0.09676 D20 -2.77678 -0.00284 0.00000 -0.04870 -0.04832 -2.82510 D21 1.54212 0.00100 0.00000 -0.01822 -0.01765 1.52447 D22 -1.84885 -0.00158 0.00000 -0.13090 -0.13114 -1.97999 D23 1.43194 0.00352 0.00000 -0.05031 -0.05060 1.38133 D24 -0.53235 0.00736 0.00000 -0.01983 -0.01993 -0.55228 D25 2.38696 -0.00475 0.00000 -0.13701 -0.13706 2.24990 D26 -0.61544 0.00035 0.00000 -0.05642 -0.05652 -0.67196 D27 -2.57973 0.00419 0.00000 -0.02594 -0.02585 -2.60558 D28 -1.98055 0.00196 0.00000 0.04700 0.04690 -1.93365 D29 0.15364 0.00011 0.00000 0.04884 0.04792 0.20156 D30 2.23756 0.00142 0.00000 0.04257 0.04202 2.27958 D31 0.22759 0.00533 0.00000 0.10728 0.10691 0.33450 D32 -2.97776 0.00545 0.00000 0.08203 0.08198 -2.89578 D33 -3.06079 -0.00013 0.00000 0.02239 0.02200 -3.03878 D34 0.01705 -0.00001 0.00000 -0.00286 -0.00293 0.01412 D35 -1.13542 -0.00677 0.00000 0.01656 0.01677 -1.11865 D36 1.94241 -0.00665 0.00000 -0.00869 -0.00816 1.93425 D37 2.97956 0.00017 0.00000 -0.00719 -0.00699 2.97257 D38 -1.06890 0.00156 0.00000 0.00819 0.00708 -1.06182 D39 0.79720 0.00415 0.00000 0.02559 0.02381 0.82101 D40 -1.14477 -0.00228 0.00000 -0.03425 -0.03264 -1.17741 D41 1.08997 -0.00089 0.00000 -0.01887 -0.01857 1.07139 D42 2.95606 0.00170 0.00000 -0.00148 -0.00183 2.95423 D43 0.95238 -0.00150 0.00000 -0.01306 -0.01218 0.94020 D44 -3.09607 -0.00011 0.00000 0.00232 0.00189 -3.09418 D45 -1.22998 0.00248 0.00000 0.01972 0.01863 -1.21135 D46 -0.23742 0.00255 0.00000 0.02218 0.02263 -0.21480 D47 2.87101 0.00035 0.00000 -0.02986 -0.02961 2.84140 D48 2.96651 0.00234 0.00000 0.04732 0.04764 3.01415 D49 -0.20824 0.00013 0.00000 -0.00471 -0.00459 -0.21284 D50 -0.23481 -0.00654 0.00000 -0.11697 -0.11633 -0.35114 D51 -3.10518 -0.00215 0.00000 -0.02013 -0.02006 -3.12524 D52 1.50021 0.00284 0.00000 -0.06344 -0.06335 1.43686 D53 2.94069 -0.00422 0.00000 -0.06398 -0.06348 2.87721 D54 0.07032 0.00017 0.00000 0.03286 0.03279 0.10311 D55 -1.60748 0.00517 0.00000 -0.01046 -0.01050 -1.61798 D56 1.01198 -0.00184 0.00000 0.00625 0.00694 1.01892 D57 -3.02811 0.00002 0.00000 0.01474 0.01465 -3.01346 D58 -0.89422 -0.00239 0.00000 0.00559 0.00539 -0.88883 D59 -1.04866 -0.00041 0.00000 0.01157 0.01257 -1.03610 D60 1.19444 0.00146 0.00000 0.02006 0.02027 1.21471 D61 -2.95486 -0.00096 0.00000 0.01091 0.01102 -2.94384 D62 3.13969 -0.00181 0.00000 0.00578 0.00612 -3.13738 D63 -0.90039 0.00006 0.00000 0.01427 0.01382 -0.88657 D64 1.23349 -0.00236 0.00000 0.00512 0.00457 1.23806 D65 0.64687 -0.00785 0.00000 -0.07148 -0.07106 0.57581 D66 -1.68043 -0.01100 0.00000 -0.06938 -0.06984 -1.75027 D67 2.50072 -0.00186 0.00000 -0.05446 -0.05459 2.44613 D68 -0.02770 0.00059 0.00000 -0.00463 -0.00449 -0.03219 D69 -1.66939 0.00685 0.00000 -0.05073 -0.05065 -1.72004 D70 1.61147 0.01534 0.00000 0.05296 0.05284 1.66431 D71 1.65138 -0.00581 0.00000 0.04244 0.04260 1.69398 D72 0.00969 0.00046 0.00000 -0.00365 -0.00357 0.00612 D73 -2.99263 0.00895 0.00000 0.10003 0.09992 -2.89271 D74 -1.63076 -0.01107 0.00000 -0.05290 -0.05288 -1.68363 D75 3.01074 -0.00481 0.00000 -0.09900 -0.09904 2.91170 D76 0.00842 0.00369 0.00000 0.00469 0.00445 0.01287 D77 1.18394 0.01315 0.00000 -0.02681 -0.02698 1.15696 D78 -2.02493 0.00071 0.00000 0.01952 0.01958 -2.00535 D79 -1.95340 0.00438 0.00000 -0.07711 -0.07669 -2.03008 D80 -0.10500 0.00205 0.00000 -0.12972 -0.12965 -0.23466 D81 2.96931 -0.01040 0.00000 -0.08338 -0.08309 2.88622 D82 1.31876 0.00909 0.00000 0.01137 0.01144 1.33020 D83 -3.11603 0.00675 0.00000 -0.04124 -0.04152 3.12563 D84 -0.04172 -0.00569 0.00000 0.00509 0.00504 -0.03668 D85 -1.32763 -0.00066 0.00000 0.04250 0.04226 -1.28537 D86 1.81537 0.00344 0.00000 0.02766 0.02737 1.84274 D87 -3.11502 -0.00425 0.00000 0.00178 0.00222 -3.11280 D88 0.02798 -0.00016 0.00000 -0.01305 -0.01268 0.01531 D89 0.15520 0.00318 0.00000 0.09687 0.09660 0.25180 D90 -2.98499 0.00728 0.00000 0.08204 0.08170 -2.90328 D91 -0.05355 -0.00342 0.00000 0.01581 0.01547 -0.03808 D92 3.08926 0.00012 0.00000 0.00289 0.00281 3.09207 D93 -1.60584 0.01796 0.00000 0.02673 0.02629 -1.57955 D94 0.05853 0.00549 0.00000 -0.01312 -0.01285 0.04568 D95 3.14116 -0.00492 0.00000 0.02876 0.02834 -3.11369 Item Value Threshold Converged? Maximum Force 0.083968 0.000450 NO RMS Force 0.009908 0.000300 NO Maximum Displacement 0.221837 0.001800 NO RMS Displacement 0.043440 0.001200 NO Predicted change in Energy=-2.389975D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131887 0.772746 -0.328035 2 6 0 -1.194205 -0.705353 0.059439 3 6 0 0.143201 -1.383772 -0.001503 4 6 0 1.285047 -0.691017 -0.260559 5 6 0 1.314232 0.734439 -0.078393 6 6 0 0.149430 1.412770 0.105670 7 1 0 0.121010 -2.478370 -0.040075 8 1 0 -1.569042 -0.763914 1.118723 9 1 0 -1.922205 -1.237392 -0.589914 10 1 0 -1.189648 0.877549 -1.437450 11 1 0 -2.012496 1.288724 0.114346 12 1 0 2.208021 -1.214403 -0.527357 13 1 0 2.279005 1.246234 -0.009491 14 1 0 0.139964 2.500348 0.231786 15 6 0 0.475515 -0.671101 2.199886 16 1 0 1.336352 -1.331254 2.137670 17 6 0 0.452761 0.692572 2.317688 18 1 0 1.291997 1.383319 2.366939 19 6 0 -0.927919 1.102177 2.712300 20 6 0 -0.909145 -1.173250 2.501618 21 8 0 -1.384667 -2.298155 2.511900 22 8 0 -1.432746 2.193073 2.906837 23 8 0 -1.723292 -0.056213 2.846474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529312 0.000000 3 C 2.526469 1.500874 0.000000 4 C 2.826434 2.499859 1.360453 0.000000 5 C 2.459123 2.895557 2.421579 1.437346 0.000000 6 C 1.496497 2.508772 2.798602 2.418609 1.360432 7 H 3.496059 2.209815 1.095502 2.144348 3.427447 8 H 2.155352 1.125174 2.137968 3.170735 3.462863 9 H 2.175739 1.111175 2.152570 3.270087 3.824173 10 H 1.115850 2.178595 2.991990 3.157466 2.852531 11 H 1.112388 2.156145 3.435505 3.864418 3.378091 12 H 3.891462 3.489785 2.137449 1.094072 2.190529 13 H 3.458301 3.984549 3.388016 2.191787 1.094289 14 H 2.217118 3.476525 3.891121 3.426139 2.143257 15 C 3.325480 2.714894 2.337615 2.590275 2.805271 16 H 4.074153 3.333844 2.449985 2.482748 3.029606 17 C 3.085026 3.125121 3.128207 3.042100 2.546583 18 H 3.675718 3.983504 3.819168 3.347635 2.530056 19 C 3.064925 3.221141 3.833011 4.117117 3.598672 20 C 3.441432 2.502884 2.723484 3.560428 3.903734 21 O 4.190413 2.930505 3.080206 4.170946 4.815631 22 O 3.545736 4.070068 4.871948 5.073142 4.311044 23 O 3.333834 2.910135 3.654749 4.371126 4.290284 6 7 8 9 10 6 C 0.000000 7 H 3.893973 0.000000 8 H 2.952520 2.671788 0.000000 9 H 3.434948 2.452973 1.807857 0.000000 10 H 2.112063 3.864282 3.061432 2.393310 0.000000 11 H 2.165499 4.332055 2.327821 2.624004 1.803945 12 H 3.397140 2.488105 4.144722 4.130764 4.092516 13 H 2.139179 4.304713 4.485647 4.914820 3.769158 14 H 1.094907 4.986171 3.789824 4.347233 2.680988 15 C 2.972304 2.899883 2.314679 3.721926 4.289673 16 H 3.614897 2.745087 3.130725 4.250496 4.903159 17 C 2.346000 3.965347 2.765241 4.221300 4.102778 18 H 2.533706 4.698678 3.788693 5.093349 4.570311 19 C 2.837547 4.636393 2.536301 4.167350 4.164059 20 C 3.680848 3.037229 1.586007 3.253917 4.449799 21 O 4.681278 2.968521 2.080584 3.321959 5.071537 22 O 3.310391 5.737668 3.458280 4.922898 4.545606 23 O 3.630015 4.195291 1.873435 3.639164 4.416865 11 12 13 14 15 11 H 0.000000 12 H 4.948757 0.000000 13 H 4.293498 2.515544 0.000000 14 H 2.472834 4.318858 2.491288 0.000000 15 C 3.792175 3.276371 3.436582 3.747546 0.000000 16 H 4.708812 2.806391 3.484586 4.443525 1.086607 17 C 3.359703 3.848606 3.009563 2.777928 1.368941 18 H 4.000350 3.995523 2.576897 2.670920 2.217023 19 C 2.821431 5.069126 4.208713 3.041087 2.318773 20 C 3.602467 4.346619 4.724814 4.443882 1.503488 21 O 4.359832 4.828975 5.687055 5.527120 2.490971 22 O 2.991983 6.054731 4.814413 3.118290 3.513507 23 O 3.058925 5.308424 5.086383 4.104184 2.372955 16 17 18 19 20 16 H 0.000000 17 C 2.215629 0.000000 18 H 2.724599 1.088060 0.000000 19 C 3.373235 1.493243 2.264143 0.000000 20 C 2.280280 2.317306 3.376271 2.285237 0.000000 21 O 2.911853 3.515439 4.553987 3.436719 1.221327 22 O 4.547572 2.480673 2.893340 1.217682 3.430815 23 O 3.389625 2.361250 3.375526 1.411555 1.424617 21 22 23 21 O 0.000000 22 O 4.508816 0.000000 23 O 2.291924 2.268777 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 0.961004 -0.774006 1.536160 2 6 0 0.710366 0.717240 1.307771 3 6 0 1.515914 1.279566 0.173090 4 6 0 2.284049 0.485419 -0.620719 5 6 0 2.038535 -0.929987 -0.668808 6 6 0 1.219427 -1.502095 0.254518 7 1 0 1.618715 2.370102 0.156151 8 1 0 -0.379899 0.845120 1.060816 9 1 0 0.917534 1.284006 2.240813 10 1 0 1.862824 -0.913822 2.178261 11 1 0 0.084581 -1.198667 2.073705 12 1 0 3.034526 0.920307 -1.287540 13 1 0 2.449201 -1.517313 -1.495771 14 1 0 1.026328 -2.579836 0.251510 15 6 0 -0.227869 0.622076 -1.238071 16 1 0 0.326810 1.205751 -1.967707 17 6 0 -0.441539 -0.729821 -1.211258 18 1 0 -0.093603 -1.485648 -1.912357 19 6 0 -1.532481 -1.008741 -0.230532 20 6 0 -1.174079 1.248118 -0.251544 21 8 0 -1.348774 2.408266 0.087838 22 8 0 -2.044267 -2.046157 0.149719 23 8 0 -1.977831 0.215815 0.312252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1865947 0.9525958 0.7180343 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 475.2287675577 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998893 -0.008023 -0.004602 -0.046123 Ang= -5.39 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) = -0.169279044088E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 0.006836840 -0.008023100 0.010792732 2 6 0.014342658 0.009602656 -0.019555957 3 6 -0.006284014 0.009944593 -0.029634657 4 6 -0.004993911 -0.001184526 -0.000684016 5 6 -0.003243626 0.001849558 -0.007420737 6 6 -0.000418125 -0.001320012 -0.031457546 7 1 -0.000214989 -0.003525229 0.003872307 8 1 -0.022880673 0.002039849 -0.047793919 9 1 -0.002829858 -0.002958349 -0.004022838 10 1 -0.001276587 0.000583704 -0.005322481 11 1 -0.003969396 0.004110599 0.002377573 12 1 0.004892796 -0.000683631 0.001706292 13 1 0.004433542 -0.000192097 0.000194866 14 1 -0.001668251 0.002878518 0.006055439 15 6 0.000160589 0.005633659 0.034316437 16 1 0.000803260 -0.002797785 0.000359128 17 6 0.000519719 -0.010784844 0.019239728 18 1 0.000376952 0.002431713 -0.001123750 19 6 0.006481787 -0.001108687 -0.003339736 20 6 0.021566193 -0.007147067 0.029249866 21 8 -0.005166223 -0.002595566 0.016027826 22 8 -0.006901786 -0.002334844 0.003391850 23 8 -0.000566899 0.005580887 0.022771595 ------------------------------------------------------------------- Cartesian Forces: Max 0.047793919 RMS 0.012093068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058683185 RMS 0.006642916 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00143 0.00377 0.00861 0.01086 0.01174 Eigenvalues --- 0.01651 0.01765 0.01949 0.02158 0.02656 Eigenvalues --- 0.02877 0.03128 0.03448 0.03624 0.04020 Eigenvalues --- 0.04441 0.04461 0.05145 0.05496 0.06282 Eigenvalues --- 0.07169 0.07539 0.07716 0.08004 0.08250 Eigenvalues --- 0.08793 0.09052 0.09575 0.10047 0.11073 Eigenvalues --- 0.11944 0.12276 0.14320 0.15284 0.15909 Eigenvalues --- 0.16117 0.17391 0.18555 0.18921 0.24743 Eigenvalues --- 0.24892 0.25499 0.27048 0.29134 0.30329 Eigenvalues --- 0.33029 0.35109 0.35315 0.35600 0.35659 Eigenvalues --- 0.35968 0.36146 0.36168 0.36187 0.36200 Eigenvalues --- 0.36630 0.36689 0.36959 0.38218 0.44331 Eigenvalues --- 0.45987 0.88016 0.880481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R10 R16 D80 D25 D22 1 0.30615 0.29150 0.25976 0.22631 0.22595 D19 D50 D75 D79 D89 1 0.18803 0.17228 0.15829 0.14850 -0.14494 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01258 -0.00936 0.01557 -0.00143 2 R2 -0.00725 0.00083 0.01742 0.00377 3 R3 0.00348 -0.00001 -0.00104 0.00861 4 R4 0.00725 -0.00125 -0.00761 0.01086 5 R5 -0.01334 -0.01194 0.00618 0.01174 6 R6 0.00794 0.01004 0.00023 0.01651 7 R7 0.00645 -0.00143 -0.00212 0.01765 8 R8 0.03034 -0.02434 -0.00432 0.01949 9 R9 0.00345 -0.00109 -0.00112 0.02158 10 R10 -0.11129 0.30615 0.00470 0.02656 11 R11 -0.03707 0.03818 0.00374 0.02877 12 R12 0.00291 0.00054 -0.00033 0.03128 13 R13 0.03045 -0.02620 0.00081 0.03448 14 R14 0.00306 0.00060 0.00093 0.03624 15 R15 0.00305 -0.00107 0.00236 0.04020 16 R16 -0.15523 0.29150 0.00325 0.04441 17 R17 0.46637 -0.02830 0.00256 0.04461 18 R18 0.00348 0.00069 -0.00076 0.05145 19 R19 0.02111 -0.02862 0.00153 0.05496 20 R20 0.01452 0.01319 -0.00445 0.06282 21 R21 0.00444 -0.00064 0.00387 0.07169 22 R22 0.00879 0.00976 -0.00567 0.07539 23 R23 0.00515 -0.00085 -0.00575 0.07716 24 R24 -0.01004 0.00124 -0.00068 0.08004 25 R25 0.00726 0.00871 -0.00262 0.08250 26 R26 -0.00128 0.03300 0.00743 0.08793 27 A1 -0.00543 0.00539 0.00351 0.09052 28 A2 0.00481 0.00155 -0.01302 0.09575 29 A3 -0.00952 -0.01071 0.01155 0.10047 30 A4 -0.01268 0.00640 0.03123 0.11073 31 A5 0.00791 -0.00018 0.06104 0.11944 32 A6 0.01596 -0.00241 0.00961 0.12276 33 A7 -0.00152 0.00147 0.02009 0.14320 34 A8 -0.00600 -0.03346 -0.00571 0.15284 35 A9 0.00075 0.01777 0.00016 0.15909 36 A10 -0.00809 0.00429 0.00578 0.16117 37 A11 0.00158 0.01883 0.00409 0.17391 38 A12 0.01376 -0.01117 -0.01085 0.18555 39 A13 -0.00585 0.00810 -0.01079 0.18921 40 A14 -0.02092 -0.00060 -0.01283 0.24743 41 A15 0.07532 -0.02751 0.00127 0.24892 42 A16 -0.00572 0.01016 0.00740 0.25499 43 A17 0.10898 -0.11241 0.00354 0.27048 44 A18 -0.04397 0.06788 0.00086 0.29134 45 A19 -0.01650 0.00339 -0.00084 0.30329 46 A20 0.00323 0.01748 -0.00063 0.33029 47 A21 0.01151 -0.01649 0.00054 0.35109 48 A22 -0.01914 0.00947 0.01016 0.35315 49 A23 0.01192 -0.01780 0.00051 0.35600 50 A24 0.00444 0.01590 0.00986 0.35659 51 A25 -0.02940 0.02707 -0.00870 0.35968 52 A26 -0.01789 0.00260 0.00625 0.36146 53 A27 0.03551 0.02128 0.00173 0.36168 54 A28 -0.00630 0.00820 0.00058 0.36187 55 A29 0.10465 -0.12688 0.00108 0.36200 56 A30 0.00968 0.00077 0.00093 0.36630 57 A31 -0.05669 0.07376 0.00143 0.36689 58 A32 0.07266 -0.09459 -0.01297 0.36959 59 A33 -0.04001 0.02092 0.01142 0.38218 60 A34 0.09986 -0.04759 -0.00797 0.44331 61 A35 -0.01673 0.01855 0.00235 0.45987 62 A36 -0.00276 0.01259 0.00534 0.88016 63 A37 -0.01266 0.00051 0.00094 0.88048 64 A38 0.03267 -0.04423 0.000001000.00000 65 A39 0.02097 -0.04909 0.000001000.00000 66 A40 0.08628 -0.03608 0.000001000.00000 67 A41 -0.01779 0.00917 0.000001000.00000 68 A42 -0.00833 0.01450 0.000001000.00000 69 A43 -0.00675 0.00849 0.000001000.00000 70 A44 0.00295 0.00280 0.000001000.00000 71 A45 0.01717 -0.00546 0.000001000.00000 72 A46 -0.02017 0.00316 0.000001000.00000 73 A47 -0.08148 0.00609 0.000001000.00000 74 A48 0.01477 0.07743 0.000001000.00000 75 A49 0.08153 0.05616 0.000001000.00000 76 A50 0.00278 -0.00505 0.000001000.00000 77 A51 0.01463 -0.00778 0.000001000.00000 78 A52 -0.01751 0.00992 0.000001000.00000 79 A53 -0.01215 -0.00549 0.000001000.00000 80 D1 0.06373 -0.06665 0.000001000.00000 81 D2 0.04878 -0.08266 0.000001000.00000 82 D3 0.06220 -0.10548 0.000001000.00000 83 D4 0.04758 -0.05418 0.000001000.00000 84 D5 0.03263 -0.07019 0.000001000.00000 85 D6 0.04606 -0.09301 0.000001000.00000 86 D7 0.06398 -0.06248 0.000001000.00000 87 D8 0.04903 -0.07849 0.000001000.00000 88 D9 0.06246 -0.10131 0.000001000.00000 89 D10 0.12627 -0.11043 0.000001000.00000 90 D11 -0.03392 0.00352 0.000001000.00000 91 D12 -0.00784 0.01936 0.000001000.00000 92 D13 0.13180 -0.11969 0.000001000.00000 93 D14 -0.02839 -0.00575 0.000001000.00000 94 D15 -0.00231 0.01010 0.000001000.00000 95 D16 0.11581 -0.12056 0.000001000.00000 96 D17 -0.04438 -0.00661 0.000001000.00000 97 D18 -0.01830 0.00923 0.000001000.00000 98 D19 -0.22872 0.18803 0.000001000.00000 99 D20 -0.06578 0.09864 0.000001000.00000 100 D21 -0.05139 0.03651 0.000001000.00000 101 D22 -0.21493 0.22595 0.000001000.00000 102 D23 -0.05198 0.13655 0.000001000.00000 103 D24 -0.03759 0.07442 0.000001000.00000 104 D25 -0.22765 0.22631 0.000001000.00000 105 D26 -0.06471 0.13692 0.000001000.00000 106 D27 -0.05032 0.07479 0.000001000.00000 107 D28 0.09411 -0.09077 0.000001000.00000 108 D29 0.08403 -0.10619 0.000001000.00000 109 D30 0.08907 -0.08765 0.000001000.00000 110 D31 0.21125 -0.14080 0.000001000.00000 111 D32 0.18866 -0.08397 0.000001000.00000 112 D33 0.03755 -0.04790 0.000001000.00000 113 D34 0.01497 0.00893 0.000001000.00000 114 D35 0.05180 -0.03559 0.000001000.00000 115 D36 0.02922 0.02124 0.000001000.00000 116 D37 0.00971 0.01288 0.000001000.00000 117 D38 0.01574 -0.00379 0.000001000.00000 118 D39 0.04051 -0.02143 0.000001000.00000 119 D40 -0.02001 0.03839 0.000001000.00000 120 D41 -0.01398 0.02172 0.000001000.00000 121 D42 0.01079 0.00408 0.000001000.00000 122 D43 0.00898 0.01549 0.000001000.00000 123 D44 0.01502 -0.00119 0.000001000.00000 124 D45 0.03978 -0.01882 0.000001000.00000 125 D46 -0.00261 -0.05118 0.000001000.00000 126 D47 -0.03912 0.04970 0.000001000.00000 127 D48 0.02003 -0.10887 0.000001000.00000 128 D49 -0.01649 -0.00799 0.000001000.00000 129 D50 -0.15777 0.17228 0.000001000.00000 130 D51 0.01246 0.05404 0.000001000.00000 131 D52 -0.06113 0.12865 0.000001000.00000 132 D53 -0.12102 0.07149 0.000001000.00000 133 D54 0.04920 -0.04675 0.000001000.00000 134 D55 -0.02438 0.02785 0.000001000.00000 135 D56 0.00634 -0.02969 0.000001000.00000 136 D57 -0.00271 -0.03816 0.000001000.00000 137 D58 -0.01194 -0.02947 0.000001000.00000 138 D59 0.01406 -0.02903 0.000001000.00000 139 D60 0.00500 -0.03750 0.000001000.00000 140 D61 -0.00422 -0.02881 0.000001000.00000 141 D62 0.00489 -0.01797 0.000001000.00000 142 D63 -0.00417 -0.02645 0.000001000.00000 143 D64 -0.01339 -0.01776 0.000001000.00000 144 D65 -0.13549 0.12821 0.000001000.00000 145 D66 -0.12327 0.11287 0.000001000.00000 146 D67 -0.09890 0.12208 0.000001000.00000 147 D68 -0.00864 0.01316 0.000001000.00000 148 D69 -0.05761 0.11170 0.000001000.00000 149 D70 0.09468 -0.03800 0.000001000.00000 150 D71 0.04836 -0.08996 0.000001000.00000 151 D72 -0.00061 0.00858 0.000001000.00000 152 D73 0.15168 -0.14111 0.000001000.00000 153 D74 -0.10265 0.05975 0.000001000.00000 154 D75 -0.15162 0.15829 0.000001000.00000 155 D76 0.00067 0.00859 0.000001000.00000 156 D77 -0.00093 0.11323 0.000001000.00000 157 D78 -0.00645 -0.05870 0.000001000.00000 158 D79 -0.09803 0.14850 0.000001000.00000 159 D80 -0.15396 0.25976 0.000001000.00000 160 D81 -0.15949 0.08783 0.000001000.00000 161 D82 0.04409 0.00866 0.000001000.00000 162 D83 -0.01184 0.11991 0.000001000.00000 163 D84 -0.01737 -0.05202 0.000001000.00000 164 D85 0.08444 -0.06504 0.000001000.00000 165 D86 0.08004 -0.01915 0.000001000.00000 166 D87 0.02064 -0.00740 0.000001000.00000 167 D88 0.01624 0.03849 0.000001000.00000 168 D89 0.16236 -0.14494 0.000001000.00000 169 D90 0.15796 -0.09905 0.000001000.00000 170 D91 -0.02663 -0.07025 0.000001000.00000 171 D92 -0.03020 -0.03131 0.000001000.00000 172 D93 0.09201 0.04902 0.000001000.00000 173 D94 0.02708 0.07508 0.000001000.00000 174 D95 0.02256 -0.07261 0.000001000.00000 RFO step: Lambda0=1.487576831D-02 Lambda=-4.72815782D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.03865243 RMS(Int)= 0.00237098 Iteration 2 RMS(Cart)= 0.00231718 RMS(Int)= 0.00072591 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00072589 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88998 -0.00615 0.00000 -0.00837 -0.00820 2.88178 R2 2.82797 -0.00216 0.00000 0.00155 0.00138 2.82935 R3 2.10865 0.00541 0.00000 0.00885 0.00885 2.11750 R4 2.10211 0.00599 0.00000 0.00874 0.00874 2.11085 R5 2.83624 -0.00680 0.00000 -0.00072 -0.00056 2.83568 R6 2.12627 0.01096 0.00000 0.00196 0.00270 2.12897 R7 2.09982 0.00562 0.00000 0.00843 0.00843 2.10824 R8 2.57088 -0.00162 0.00000 0.01086 0.01150 2.58238 R9 2.07020 0.00339 0.00000 0.00619 0.00619 2.07639 R10 4.41745 0.03391 0.00000 -0.04397 -0.04321 4.37424 R11 2.71619 -0.00227 0.00000 -0.01040 -0.00975 2.70644 R12 2.06750 0.00404 0.00000 0.00743 0.00743 2.07493 R13 2.57084 -0.00016 0.00000 0.02073 0.02080 2.59164 R14 2.06791 0.00383 0.00000 0.00637 0.00637 2.07428 R15 2.06907 0.00357 0.00000 0.00700 0.00700 2.07608 R16 4.43330 0.02892 0.00000 -0.04146 -0.04267 4.39062 R17 2.99712 0.05868 0.00000 0.22424 0.22459 3.22171 R18 2.05339 0.00232 0.00000 0.00208 0.00208 2.05547 R19 2.58692 0.00082 0.00000 0.00372 0.00360 2.59052 R20 2.84118 0.00256 0.00000 -0.00671 -0.00737 2.83381 R21 2.05614 0.00178 0.00000 0.00045 0.00045 2.05659 R22 2.82182 0.00300 0.00000 0.00300 0.00293 2.82475 R23 2.30109 0.00131 0.00000 0.00540 0.00540 2.30649 R24 2.66745 -0.00490 0.00000 0.00027 -0.00034 2.66711 R25 2.30797 0.00454 0.00000 -0.00391 -0.00391 2.30406 R26 2.69214 0.00330 0.00000 -0.02000 -0.02029 2.67184 A1 1.95500 0.00074 0.00000 0.00252 0.00193 1.95693 A2 1.91832 -0.00036 0.00000 -0.00988 -0.01000 1.90832 A3 1.89156 0.00067 0.00000 0.01457 0.01498 1.90655 A4 1.86742 -0.00088 0.00000 -0.00455 -0.00443 1.86299 A5 1.94354 -0.00009 0.00000 0.00075 0.00084 1.94438 A6 1.88688 -0.00014 0.00000 -0.00427 -0.00431 1.88258 A7 1.97173 0.00088 0.00000 0.00551 0.00404 1.97577 A8 1.87801 -0.00398 0.00000 0.01349 0.01600 1.89401 A9 1.91921 0.00134 0.00000 -0.01148 -0.01179 1.90742 A10 1.88762 0.00099 0.00000 0.00397 0.00282 1.89044 A11 1.92160 -0.00037 0.00000 -0.01714 -0.01619 1.90541 A12 1.88282 0.00108 0.00000 0.00692 0.00607 1.88888 A13 2.12405 0.00101 0.00000 0.00223 0.00048 2.12453 A14 2.02086 -0.00068 0.00000 -0.00014 0.00005 2.02091 A15 1.52141 0.00515 0.00000 0.02747 0.02740 1.54880 A16 2.11658 -0.00056 0.00000 -0.00576 -0.00442 2.11216 A17 1.47541 0.00110 0.00000 0.05702 0.05716 1.53258 A18 1.91841 -0.00504 0.00000 -0.07075 -0.07063 1.84778 A19 2.09198 -0.00031 0.00000 -0.00244 -0.00277 2.08921 A20 2.10702 0.00193 0.00000 0.00007 -0.00014 2.10688 A21 2.08083 -0.00162 0.00000 -0.00078 -0.00091 2.07991 A22 2.08777 -0.00159 0.00000 -0.00956 -0.01140 2.07637 A23 2.08255 -0.00149 0.00000 -0.00121 -0.00149 2.08106 A24 2.10964 0.00297 0.00000 0.00508 0.00469 2.11433 A25 2.07217 -0.00044 0.00000 -0.00877 -0.00943 2.06274 A26 2.03846 0.00049 0.00000 0.00195 0.00168 2.04013 A27 1.82624 0.00310 0.00000 -0.01615 -0.01606 1.81018 A28 2.11561 -0.00007 0.00000 -0.00137 -0.00067 2.11495 A29 1.43417 0.00111 0.00000 0.06620 0.06637 1.50053 A30 1.76955 -0.00413 0.00000 -0.02660 -0.02708 1.74247 A31 2.34019 0.00139 0.00000 -0.04458 -0.04542 2.29476 A32 1.44394 -0.00010 0.00000 0.05247 0.05382 1.49776 A33 1.96316 -0.00633 0.00000 -0.03243 -0.03308 1.93008 A34 1.52703 0.00854 0.00000 0.04439 0.04488 1.57190 A35 2.24374 0.00169 0.00000 -0.00315 -0.00403 2.23971 A36 2.13909 -0.00097 0.00000 -0.01840 -0.02090 2.11818 A37 1.87562 -0.00115 0.00000 0.00417 0.00449 1.88011 A38 1.79961 -0.00038 0.00000 0.02945 0.02948 1.82909 A39 1.51829 -0.00373 0.00000 0.01063 0.01103 1.52932 A40 1.61623 0.00884 0.00000 0.04139 0.04099 1.65722 A41 2.24398 0.00210 0.00000 0.00396 0.00220 2.24618 A42 1.88742 -0.00122 0.00000 -0.00999 -0.01052 1.87690 A43 2.12594 -0.00180 0.00000 -0.01354 -0.01493 2.11102 A44 2.30675 0.00748 0.00000 0.02145 0.02138 2.32813 A45 1.89759 0.00296 0.00000 0.00183 0.00195 1.89954 A46 2.07877 -0.01040 0.00000 -0.02337 -0.02345 2.05532 A47 1.69310 -0.00983 0.00000 -0.02232 -0.02274 1.67036 A48 1.65395 0.00520 0.00000 -0.04000 -0.03981 1.61414 A49 1.33966 0.01216 0.00000 0.00651 0.00793 1.34759 A50 2.30216 0.00500 0.00000 0.02609 0.02515 2.32732 A51 1.88917 0.00079 0.00000 0.00318 0.00301 1.89217 A52 2.09168 -0.00594 0.00000 -0.02812 -0.02888 2.06280 A53 1.87385 -0.00160 0.00000 0.00193 0.00181 1.87567 D1 -0.60069 0.00243 0.00000 0.05808 0.05843 -0.54226 D2 1.48162 0.00154 0.00000 0.07529 0.07530 1.55693 D3 -2.75514 0.00127 0.00000 0.08503 0.08519 -2.66995 D4 1.47279 0.00156 0.00000 0.04746 0.04756 1.52034 D5 -2.72809 0.00068 0.00000 0.06467 0.06443 -2.66366 D6 -0.68167 0.00041 0.00000 0.07440 0.07432 -0.60735 D7 -2.75175 0.00159 0.00000 0.04524 0.04536 -2.70639 D8 -0.66944 0.00070 0.00000 0.06245 0.06224 -0.60720 D9 1.37698 0.00043 0.00000 0.07219 0.07213 1.44910 D10 0.75353 0.00046 0.00000 0.03927 0.03867 0.79220 D11 -2.73947 0.00039 0.00000 0.01476 0.01454 -2.72493 D12 -0.79987 -0.00241 0.00000 -0.02705 -0.02755 -0.82742 D13 -1.34977 0.00103 0.00000 0.05290 0.05267 -1.29710 D14 1.44041 0.00096 0.00000 0.02839 0.02855 1.46896 D15 -2.90317 -0.00184 0.00000 -0.01343 -0.01354 -2.91672 D16 2.87500 0.00177 0.00000 0.06038 0.06008 2.93507 D17 -0.61800 0.00171 0.00000 0.03587 0.03595 -0.58206 D18 1.32160 -0.00109 0.00000 -0.00594 -0.00614 1.31545 D19 0.09676 -0.00380 0.00000 -0.10655 -0.10651 -0.00975 D20 -2.82510 -0.00255 0.00000 -0.08749 -0.08729 -2.91239 D21 1.52447 0.00061 0.00000 -0.02204 -0.02199 1.50248 D22 -1.97999 -0.00004 0.00000 -0.12935 -0.13098 -2.11097 D23 1.38133 0.00121 0.00000 -0.11030 -0.11176 1.26958 D24 -0.55228 0.00437 0.00000 -0.04485 -0.04645 -0.59874 D25 2.24990 -0.00171 0.00000 -0.13037 -0.13083 2.11907 D26 -0.67196 -0.00046 0.00000 -0.11132 -0.11161 -0.78357 D27 -2.60558 0.00271 0.00000 -0.04587 -0.04631 -2.65189 D28 -1.93365 0.00155 0.00000 0.07543 0.07447 -1.85918 D29 0.20156 0.00085 0.00000 0.09231 0.09068 0.29225 D30 2.27958 0.00155 0.00000 0.07797 0.07636 2.35594 D31 0.33450 0.00191 0.00000 0.05940 0.05859 0.39309 D32 -2.89578 0.00180 0.00000 0.01784 0.01767 -2.87811 D33 -3.03878 0.00059 0.00000 0.04008 0.03898 -2.99981 D34 0.01412 0.00048 0.00000 -0.00148 -0.00194 0.01218 D35 -1.11865 -0.00474 0.00000 -0.00895 -0.00952 -1.12817 D36 1.93425 -0.00484 0.00000 -0.05051 -0.05044 1.88381 D37 2.97257 -0.00009 0.00000 -0.00995 -0.00987 2.96269 D38 -1.06182 0.00065 0.00000 0.00359 0.00236 -1.05946 D39 0.82101 0.00243 0.00000 0.02395 0.02196 0.84297 D40 -1.17741 0.00005 0.00000 -0.01843 -0.01696 -1.19437 D41 1.07139 0.00079 0.00000 -0.00489 -0.00473 1.06666 D42 2.95423 0.00258 0.00000 0.01547 0.01487 2.96910 D43 0.94020 -0.00069 0.00000 -0.01140 -0.01078 0.92943 D44 -3.09418 0.00005 0.00000 0.00214 0.00146 -3.09272 D45 -1.21135 0.00183 0.00000 0.02250 0.02106 -1.19029 D46 -0.21480 0.00202 0.00000 0.04878 0.04887 -0.16592 D47 2.84140 0.00067 0.00000 -0.02631 -0.02568 2.81572 D48 3.01415 0.00195 0.00000 0.08967 0.08911 3.10327 D49 -0.21284 0.00059 0.00000 0.01458 0.01456 -0.19828 D50 -0.35114 -0.00236 0.00000 -0.09297 -0.09247 -0.44360 D51 -3.12524 -0.00240 0.00000 -0.06794 -0.06764 3.09031 D52 1.43686 0.00177 0.00000 -0.07608 -0.07558 1.36128 D53 2.87721 -0.00075 0.00000 -0.01637 -0.01612 2.86109 D54 0.10311 -0.00080 0.00000 0.00866 0.00871 0.11182 D55 -1.61798 0.00337 0.00000 0.00053 0.00077 -1.61721 D56 1.01892 -0.00133 0.00000 0.01734 0.01776 1.03668 D57 -3.01346 -0.00016 0.00000 0.02772 0.02736 -2.98610 D58 -0.88883 -0.00233 0.00000 0.01299 0.01232 -0.87651 D59 -1.03610 -0.00106 0.00000 0.01137 0.01243 -1.02366 D60 1.21471 0.00010 0.00000 0.02174 0.02203 1.23675 D61 -2.94384 -0.00207 0.00000 0.00701 0.00699 -2.93685 D62 -3.13738 -0.00133 0.00000 0.00154 0.00248 -3.13490 D63 -0.88657 -0.00017 0.00000 0.01192 0.01208 -0.87449 D64 1.23806 -0.00234 0.00000 -0.00281 -0.00296 1.23510 D65 0.57581 -0.00445 0.00000 -0.10388 -0.10308 0.47273 D66 -1.75027 -0.00863 0.00000 -0.11581 -0.11593 -1.86620 D67 2.44613 -0.00090 0.00000 -0.09560 -0.09492 2.35121 D68 -0.03219 0.00050 0.00000 -0.00580 -0.00561 -0.03779 D69 -1.72004 0.00506 0.00000 -0.04559 -0.04588 -1.76592 D70 1.66431 0.00965 0.00000 0.04706 0.04675 1.71106 D71 1.69398 -0.00423 0.00000 0.03713 0.03787 1.73184 D72 0.00612 0.00032 0.00000 -0.00266 -0.00241 0.00371 D73 -2.89271 0.00492 0.00000 0.08999 0.09022 -2.80249 D74 -1.68363 -0.00649 0.00000 -0.04679 -0.04653 -1.73016 D75 2.91170 -0.00193 0.00000 -0.08658 -0.08680 2.82489 D76 0.01287 0.00266 0.00000 0.00607 0.00583 0.01870 D77 1.15696 0.00876 0.00000 -0.03857 -0.03924 1.11772 D78 -2.00535 -0.00058 0.00000 0.02921 0.02929 -1.97606 D79 -2.03008 0.00357 0.00000 -0.06560 -0.06368 -2.09376 D80 -0.23466 0.00311 0.00000 -0.13349 -0.13353 -0.36819 D81 2.88622 -0.00623 0.00000 -0.06571 -0.06501 2.82121 D82 1.33020 0.00522 0.00000 0.00989 0.01119 1.34139 D83 3.12563 0.00476 0.00000 -0.05800 -0.05866 3.06697 D84 -0.03668 -0.00459 0.00000 0.00978 0.00986 -0.02682 D85 -1.28537 -0.00050 0.00000 0.03276 0.03291 -1.25246 D86 1.84274 0.00272 0.00000 0.02395 0.02411 1.86684 D87 -3.11280 -0.00303 0.00000 -0.01166 -0.01124 -3.12403 D88 0.01531 0.00019 0.00000 -0.02047 -0.02004 -0.00473 D89 0.25180 0.00054 0.00000 0.07056 0.06997 0.32177 D90 -2.90328 0.00376 0.00000 0.06175 0.06117 -2.84212 D91 -0.03808 -0.00304 0.00000 0.02615 0.02591 -0.01217 D92 3.09207 -0.00017 0.00000 0.01905 0.01904 3.11111 D93 -1.57955 0.01150 0.00000 0.00021 0.00030 -1.57925 D94 0.04568 0.00462 0.00000 -0.02241 -0.02227 0.02341 D95 -3.11369 -0.00326 0.00000 0.03645 0.03495 -3.07874 Item Value Threshold Converged? Maximum Force 0.058683 0.000450 NO RMS Force 0.006643 0.000300 NO Maximum Displacement 0.206295 0.001800 NO RMS Displacement 0.039105 0.001200 NO Predicted change in Energy=-1.354996D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.126219 0.787657 -0.323391 2 6 0 -1.191925 -0.693196 0.034805 3 6 0 0.149508 -1.365516 0.018400 4 6 0 1.290360 -0.685324 -0.302878 5 6 0 1.330260 0.739471 -0.163151 6 6 0 0.165734 1.413777 0.101491 7 1 0 0.134145 -2.463817 0.046895 8 1 0 -1.624810 -0.792026 1.070217 9 1 0 -1.872099 -1.215157 -0.679030 10 1 0 -1.190490 0.903487 -1.436065 11 1 0 -2.002126 1.314492 0.127114 12 1 0 2.214006 -1.224836 -0.550702 13 1 0 2.302645 1.246763 -0.118658 14 1 0 0.161854 2.500457 0.262921 15 6 0 0.462972 -0.679869 2.206935 16 1 0 1.328748 -1.338306 2.205258 17 6 0 0.435437 0.688051 2.292120 18 1 0 1.270222 1.381777 2.371309 19 6 0 -0.937860 1.084588 2.729405 20 6 0 -0.902564 -1.187005 2.563160 21 8 0 -1.406595 -2.297154 2.573619 22 8 0 -1.473897 2.161556 2.935617 23 8 0 -1.718025 -0.080113 2.893106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524974 0.000000 3 C 2.525956 1.500575 0.000000 4 C 2.830185 2.505161 1.366538 0.000000 5 C 2.462171 2.907428 2.420352 1.432185 0.000000 6 C 1.497228 2.507392 2.780581 2.415475 1.371439 7 H 3.506810 2.212173 1.098778 2.149933 3.425765 8 H 2.164748 1.126603 2.140891 3.224127 3.549523 9 H 2.166582 1.115635 2.143807 3.228523 3.787057 10 H 1.120531 2.170912 3.009890 3.156430 2.828673 11 H 1.117016 2.166969 3.438574 3.876161 3.394068 12 H 3.906264 3.496545 2.146118 1.098003 2.188539 13 H 3.465516 3.999876 3.388035 2.188976 1.097660 14 H 2.221840 3.476229 3.873717 3.426784 2.155871 15 C 3.328920 2.730752 2.314748 2.642681 2.895518 16 H 4.115902 3.388336 2.484692 2.592027 3.150638 17 C 3.047883 3.106705 3.077124 3.057951 2.613754 18 H 3.654766 3.978307 3.786792 3.380027 2.615272 19 C 3.072981 3.238199 3.812469 4.158400 3.691931 20 C 3.504495 2.592326 2.759442 3.643456 4.016165 21 O 4.241148 3.010704 3.133456 4.259789 4.919489 22 O 3.553816 4.079684 4.856524 5.121883 4.414520 23 O 3.383654 2.970275 3.661130 4.430686 4.393684 6 7 8 9 10 6 C 0.000000 7 H 3.878107 0.000000 8 H 3.001673 2.633628 0.000000 9 H 3.416616 2.472071 1.816605 0.000000 10 H 2.112775 3.910571 3.056934 2.350818 0.000000 11 H 2.170284 4.341164 2.338638 2.658176 1.808648 12 H 3.403388 2.493596 4.189417 4.088131 4.111474 13 H 2.154703 4.300953 4.582028 4.878888 3.749052 14 H 1.098612 4.969049 3.832015 4.339357 2.695495 15 C 2.984057 2.820704 2.379819 3.750718 4.302604 16 H 3.654093 2.711527 3.210957 4.310418 4.963006 17 C 2.323418 3.881505 2.815722 4.215999 4.073010 18 H 2.524478 4.634885 3.847008 5.091445 4.558504 19 C 2.869184 4.575612 2.597400 4.216522 4.177052 20 C 3.736996 3.006094 1.704854 3.384167 4.521820 21 O 4.728069 2.964117 2.138515 3.459355 5.135014 22 O 3.358546 5.685471 3.496589 4.962502 4.557923 23 O 3.684205 4.148915 1.959193 3.751296 4.470736 11 12 13 14 15 11 H 0.000000 12 H 4.968238 0.000000 13 H 4.312313 2.510641 0.000000 14 H 2.471389 4.330255 2.510047 0.000000 15 C 3.792076 3.311748 3.536197 3.739563 0.000000 16 H 4.738222 2.896873 3.609936 4.457625 1.087709 17 C 3.319848 3.860580 3.100077 2.734468 1.370846 18 H 3.968526 4.027816 2.698900 2.631583 2.220147 19 C 2.820893 5.101647 4.317248 3.049197 2.312707 20 C 3.660716 4.405743 4.836190 4.474534 1.499590 21 O 4.402729 4.901020 5.793631 5.551254 2.499069 22 O 2.980643 6.101041 4.942439 3.151800 3.515129 23 O 3.110683 5.350801 5.195873 4.136563 2.363743 16 17 18 19 20 16 H 0.000000 17 C 2.216229 0.000000 18 H 2.725775 1.088298 0.000000 19 C 3.358967 1.494792 2.256586 0.000000 20 C 2.264893 2.319384 3.369932 2.277942 0.000000 21 O 2.921846 3.519058 4.554208 3.417624 1.219257 22 O 4.542827 2.496169 2.908038 1.220540 3.417310 23 O 3.367345 2.364033 3.367344 1.411376 1.413879 21 22 23 21 O 0.000000 22 O 4.473887 0.000000 23 O 2.261489 2.255323 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.017946 -0.763797 1.511444 2 6 0 0.704864 0.717537 1.329296 3 6 0 1.434881 1.338482 0.174642 4 6 0 2.295095 0.616312 -0.603771 5 6 0 2.171908 -0.809332 -0.663087 6 6 0 1.323479 -1.439631 0.210832 7 1 0 1.422016 2.436496 0.135739 8 1 0 -0.401716 0.830010 1.150234 9 1 0 0.964515 1.266819 2.264984 10 1 0 1.929003 -0.874180 2.154391 11 1 0 0.165468 -1.258178 2.037364 12 1 0 3.000383 1.121016 -1.277162 13 1 0 2.635493 -1.353292 -1.496186 14 1 0 1.164829 -2.525800 0.165954 15 6 0 -0.275079 0.635681 -1.218255 16 1 0 0.192475 1.260774 -1.975726 17 6 0 -0.386244 -0.730426 -1.193500 18 1 0 -0.027715 -1.455552 -1.921540 19 6 0 -1.486257 -1.075685 -0.242096 20 6 0 -1.286038 1.193359 -0.261318 21 8 0 -1.539860 2.321812 0.124368 22 8 0 -1.962185 -2.132063 0.141672 23 8 0 -2.014466 0.117362 0.296064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1981566 0.9261865 0.7034564 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 473.5922481227 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 -0.007548 -0.000539 -0.027878 Ang= -3.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.305795422010E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006671056 -0.003965301 0.009134886 2 6 0.011646232 0.004777249 -0.011551295 3 6 -0.003349025 0.008872622 -0.026201502 4 6 -0.004749666 -0.002465140 0.001878334 5 6 -0.009279526 0.003735787 0.002595451 6 6 0.005547309 -0.002332375 -0.030410178 7 1 -0.000353507 -0.001110413 0.003388120 8 1 -0.017701564 0.001064820 -0.035567391 9 1 -0.002100974 -0.002275775 -0.002015899 10 1 -0.001297587 0.001020834 -0.002775379 11 1 -0.001279748 0.001851418 0.001644566 12 1 0.002126615 0.000304568 0.001503314 13 1 0.001444614 -0.000457443 -0.001254447 14 1 -0.001135550 -0.000048913 0.004802815 15 6 0.003372949 -0.000264750 0.029952441 16 1 0.001069748 -0.001945307 -0.003086385 17 6 -0.002081701 -0.005344769 0.020145228 18 1 0.000799723 0.002004133 -0.003790595 19 6 0.000738683 0.005387077 -0.004906599 20 6 0.015112064 -0.003369265 0.013596894 21 8 -0.002920577 -0.006190930 0.013236008 22 8 -0.001165087 -0.005984926 0.001951116 23 8 -0.001114482 0.006736799 0.017730498 ------------------------------------------------------------------- Cartesian Forces: Max 0.035567391 RMS 0.009671691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041869462 RMS 0.004764054 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 --- -0.00329 0.00637 0.00857 0.01123 0.01448 Eigenvalues --- 0.01724 0.01796 0.01993 0.02186 0.02708 Eigenvalues --- 0.02914 0.03232 0.03513 0.03589 0.04007 Eigenvalues --- 0.04483 0.04545 0.05092 0.05510 0.06308 Eigenvalues --- 0.07184 0.07406 0.07619 0.07825 0.08265 Eigenvalues --- 0.08821 0.08995 0.09511 0.10005 0.10809 Eigenvalues --- 0.11554 0.12068 0.14034 0.15034 0.15748 Eigenvalues --- 0.16020 0.17368 0.18646 0.19038 0.24757 Eigenvalues --- 0.24901 0.25612 0.27076 0.29196 0.30363 Eigenvalues --- 0.33195 0.35122 0.35399 0.35601 0.35692 Eigenvalues --- 0.35949 0.36153 0.36167 0.36187 0.36200 Eigenvalues --- 0.36631 0.36705 0.37145 0.38206 0.44379 Eigenvalues --- 0.45928 0.88009 0.880511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D25 D22 D19 1 0.34667 0.33848 0.23463 0.23070 0.22852 D31 D80 D32 D50 D89 1 -0.21135 0.20854 -0.19672 0.17451 -0.16219 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01036 -0.01449 0.01502 -0.00329 2 R2 0.00002 0.01464 -0.00899 0.00637 3 R3 0.00049 0.00139 -0.00133 0.00857 4 R4 0.00343 0.00115 -0.00455 0.01123 5 R5 -0.00855 -0.00158 -0.00719 0.01448 6 R6 0.00241 0.00500 -0.00005 0.01724 7 R7 0.00290 -0.00300 0.00324 0.01796 8 R8 0.03941 -0.01179 -0.00435 0.01993 9 R9 0.00160 0.00154 -0.00158 0.02186 10 R10 -0.14773 0.33848 0.00516 0.02708 11 R11 -0.03621 0.04926 0.00283 0.02914 12 R12 0.00160 0.00531 0.00021 0.03232 13 R13 0.03999 0.00623 0.00136 0.03513 14 R14 0.00146 0.00528 0.00208 0.03589 15 R15 0.00154 0.00411 0.00105 0.04007 16 R16 -0.18902 0.34667 0.00376 0.04483 17 R17 0.42303 -0.05080 0.00006 0.04545 18 R18 0.00152 -0.00230 -0.00131 0.05092 19 R19 0.01643 -0.04624 -0.00046 0.05510 20 R20 0.01018 0.01236 -0.00373 0.06308 21 R21 0.00175 -0.00481 0.00277 0.07184 22 R22 0.01027 0.01568 -0.00470 0.07406 23 R23 0.00811 0.00867 -0.00506 0.07619 24 R24 -0.00579 0.00784 -0.00152 0.07825 25 R25 0.00742 0.00357 -0.00149 0.08265 26 R26 -0.00430 0.02025 0.00583 0.08821 27 A1 -0.00643 0.00933 0.00072 0.08995 28 A2 0.00188 -0.01382 0.01675 0.09511 29 A3 -0.00323 0.00256 0.00801 0.10005 30 A4 -0.01141 0.01111 0.03272 0.10809 31 A5 0.00831 0.00281 0.03222 0.11554 32 A6 0.01146 -0.01325 -0.00500 0.12068 33 A7 -0.00727 0.02003 0.01204 0.14034 34 A8 0.00597 -0.01573 -0.00340 0.15034 35 A9 -0.00275 -0.00445 -0.00105 0.15748 36 A10 -0.00867 0.00712 -0.00314 0.16020 37 A11 0.00302 -0.00242 0.00073 0.17368 38 A12 0.01053 -0.00553 -0.00553 0.18646 39 A13 -0.01111 0.02068 -0.00725 0.19038 40 A14 -0.01420 0.00552 -0.00664 0.24757 41 A15 0.07068 -0.04704 0.00002 0.24901 42 A16 -0.00773 0.01050 0.00552 0.25612 43 A17 0.10735 -0.13328 0.00407 0.27076 44 A18 -0.04623 0.03610 0.00210 0.29196 45 A19 -0.01817 0.01130 -0.00014 0.30363 46 A20 0.00420 0.01761 -0.00476 0.33195 47 A21 0.01166 -0.02705 0.00112 0.35122 48 A22 -0.02412 0.01311 0.00422 0.35399 49 A23 0.01175 -0.03147 0.00089 0.35601 50 A24 0.00700 0.02121 0.00383 0.35692 51 A25 -0.03157 0.04122 -0.00859 0.35949 52 A26 -0.01492 0.00871 0.00175 0.36153 53 A27 0.02840 -0.00361 0.00101 0.36167 54 A28 -0.00739 0.01792 0.00006 0.36187 55 A29 0.10427 -0.13774 0.00041 0.36200 56 A30 0.00806 -0.03347 0.00100 0.36631 57 A31 -0.06539 0.07825 0.00129 0.36705 58 A32 0.08210 -0.09505 -0.01496 0.37145 59 A33 -0.03556 0.02333 0.00956 0.38206 60 A34 0.09762 -0.05048 -0.00170 0.44379 61 A35 -0.02442 0.03046 0.00304 0.45928 62 A36 -0.01367 -0.00067 0.00814 0.88009 63 A37 -0.00868 0.01079 -0.00368 0.88051 64 A38 0.03311 -0.03655 0.000001000.00000 65 A39 0.03246 -0.04713 0.000001000.00000 66 A40 0.08464 -0.03577 0.000001000.00000 67 A41 -0.02526 0.02628 0.000001000.00000 68 A42 -0.01007 0.00890 0.000001000.00000 69 A43 -0.01363 0.00528 0.000001000.00000 70 A44 -0.00031 0.01026 0.000001000.00000 71 A45 0.01616 -0.00653 0.000001000.00000 72 A46 -0.01593 -0.00311 0.000001000.00000 73 A47 -0.07538 0.01627 0.000001000.00000 74 A48 0.00352 0.02975 0.000001000.00000 75 A49 0.07540 0.03978 0.000001000.00000 76 A50 0.00003 0.00923 0.000001000.00000 77 A51 0.01474 -0.00982 0.000001000.00000 78 A52 -0.01522 0.00458 0.000001000.00000 79 A53 -0.01256 -0.00425 0.000001000.00000 80 D1 0.06627 -0.05714 0.000001000.00000 81 D2 0.05482 -0.04627 0.000001000.00000 82 D3 0.06932 -0.06441 0.000001000.00000 83 D4 0.04935 -0.04655 0.000001000.00000 84 D5 0.03790 -0.03568 0.000001000.00000 85 D6 0.05240 -0.05383 0.000001000.00000 86 D7 0.06241 -0.06909 0.000001000.00000 87 D8 0.05096 -0.05822 0.000001000.00000 88 D9 0.06546 -0.07636 0.000001000.00000 89 D10 0.11783 -0.14197 0.000001000.00000 90 D11 -0.03165 0.04818 0.000001000.00000 91 D12 -0.01082 0.00951 0.000001000.00000 92 D13 0.12655 -0.13755 0.000001000.00000 93 D14 -0.02293 0.05260 0.000001000.00000 94 D15 -0.00211 0.01392 0.000001000.00000 95 D16 0.11506 -0.12978 0.000001000.00000 96 D17 -0.03441 0.06037 0.000001000.00000 97 D18 -0.01359 0.02170 0.000001000.00000 98 D19 -0.22311 0.22852 0.000001000.00000 99 D20 -0.07042 0.05882 0.000001000.00000 100 D21 -0.05222 0.04123 0.000001000.00000 101 D22 -0.22001 0.23070 0.000001000.00000 102 D23 -0.06733 0.06100 0.000001000.00000 103 D24 -0.04913 0.04342 0.000001000.00000 104 D25 -0.22937 0.23463 0.000001000.00000 105 D26 -0.07669 0.06493 0.000001000.00000 106 D27 -0.05849 0.04735 0.000001000.00000 107 D28 0.09524 -0.05206 0.000001000.00000 108 D29 0.08468 -0.03289 0.000001000.00000 109 D30 0.08930 -0.03490 0.000001000.00000 110 D31 0.20278 -0.21135 0.000001000.00000 111 D32 0.18295 -0.19672 0.000001000.00000 112 D33 0.04130 -0.03344 0.000001000.00000 113 D34 0.02147 -0.01881 0.000001000.00000 114 D35 0.05212 -0.07177 0.000001000.00000 115 D36 0.03228 -0.05714 0.000001000.00000 116 D37 0.00882 -0.00684 0.000001000.00000 117 D38 0.00958 -0.00918 0.000001000.00000 118 D39 0.03442 -0.01460 0.000001000.00000 119 D40 -0.01178 0.02324 0.000001000.00000 120 D41 -0.01102 0.02090 0.000001000.00000 121 D42 0.01382 0.01549 0.000001000.00000 122 D43 0.00742 -0.00242 0.000001000.00000 123 D44 0.00818 -0.00477 0.000001000.00000 124 D45 0.03301 -0.01018 0.000001000.00000 125 D46 -0.00055 -0.00300 0.000001000.00000 126 D47 -0.03716 0.01874 0.000001000.00000 127 D48 0.01949 -0.02068 0.000001000.00000 128 D49 -0.01712 0.00106 0.000001000.00000 129 D50 -0.14975 0.17451 0.000001000.00000 130 D51 0.00841 -0.02239 0.000001000.00000 131 D52 -0.06355 0.09913 0.000001000.00000 132 D53 -0.11280 0.15735 0.000001000.00000 133 D54 0.04536 -0.03956 0.000001000.00000 134 D55 -0.02659 0.08197 0.000001000.00000 135 D56 0.01026 -0.03624 0.000001000.00000 136 D57 -0.00075 -0.02924 0.000001000.00000 137 D58 -0.01167 -0.02765 0.000001000.00000 138 D59 0.01644 -0.04562 0.000001000.00000 139 D60 0.00542 -0.03862 0.000001000.00000 140 D61 -0.00549 -0.03703 0.000001000.00000 141 D62 0.00709 -0.04104 0.000001000.00000 142 D63 -0.00393 -0.03404 0.000001000.00000 143 D64 -0.01485 -0.03245 0.000001000.00000 144 D65 -0.13487 0.07422 0.000001000.00000 145 D66 -0.12372 0.05691 0.000001000.00000 146 D67 -0.10172 0.06208 0.000001000.00000 147 D68 -0.00968 0.02503 0.000001000.00000 148 D69 -0.07147 0.10902 0.000001000.00000 149 D70 0.09218 -0.02483 0.000001000.00000 150 D71 0.05943 -0.06954 0.000001000.00000 151 D72 -0.00236 0.01445 0.000001000.00000 152 D73 0.16130 -0.11939 0.000001000.00000 153 D74 -0.10327 0.06897 0.000001000.00000 154 D75 -0.16506 0.15296 0.000001000.00000 155 D76 -0.00140 0.01911 0.000001000.00000 156 D77 -0.01921 0.06628 0.000001000.00000 157 D78 -0.00688 -0.04019 0.000001000.00000 158 D79 -0.10759 0.14887 0.000001000.00000 159 D80 -0.17585 0.20854 0.000001000.00000 160 D81 -0.16351 0.10206 0.000001000.00000 161 D82 0.04394 0.01530 0.000001000.00000 162 D83 -0.02432 0.07496 0.000001000.00000 163 D84 -0.01199 -0.03151 0.000001000.00000 164 D85 0.08222 -0.08608 0.000001000.00000 165 D86 0.07765 -0.05060 0.000001000.00000 166 D87 0.01856 -0.03602 0.000001000.00000 167 D88 0.01399 -0.00054 0.000001000.00000 168 D89 0.16975 -0.16219 0.000001000.00000 169 D90 0.16518 -0.12671 0.000001000.00000 170 D91 -0.02118 -0.01928 0.000001000.00000 171 D92 -0.02478 0.01006 0.000001000.00000 172 D93 0.08020 -0.00219 0.000001000.00000 173 D94 0.02046 0.03041 0.000001000.00000 174 D95 0.03031 -0.05766 0.000001000.00000 RFO step: Lambda0=1.346153504D-02 Lambda=-2.78586603D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.03937824 RMS(Int)= 0.00146346 Iteration 2 RMS(Cart)= 0.00139094 RMS(Int)= 0.00061708 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00061708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88178 -0.00346 0.00000 -0.00054 -0.00037 2.88141 R2 2.82935 -0.00436 0.00000 -0.01346 -0.01379 2.81556 R3 2.11750 0.00294 0.00000 0.00468 0.00468 2.12218 R4 2.11085 0.00254 0.00000 0.00263 0.00263 2.11349 R5 2.83568 -0.00658 0.00000 -0.00856 -0.00839 2.82729 R6 2.12897 0.00651 0.00000 0.00089 0.00158 2.13055 R7 2.10824 0.00364 0.00000 0.00732 0.00732 2.11556 R8 2.58238 -0.00521 0.00000 -0.00304 -0.00254 2.57984 R9 2.07639 0.00120 0.00000 0.00141 0.00141 2.07780 R10 4.37424 0.02340 0.00000 -0.08800 -0.08775 4.28649 R11 2.70644 -0.00169 0.00000 -0.02052 -0.01973 2.68671 R12 2.07493 0.00130 0.00000 0.00026 0.00026 2.07519 R13 2.59164 -0.00885 0.00000 -0.01552 -0.01521 2.57643 R14 2.07428 0.00102 0.00000 -0.00080 -0.00080 2.07348 R15 2.07608 0.00066 0.00000 -0.00069 -0.00069 2.07539 R16 4.39062 0.02014 0.00000 -0.10087 -0.10195 4.28867 R17 3.22171 0.04187 0.00000 0.20664 0.20712 3.42883 R18 2.05547 0.00203 0.00000 0.00422 0.00422 2.05969 R19 2.59052 0.00302 0.00000 0.02140 0.02087 2.61139 R20 2.83381 0.00181 0.00000 -0.00558 -0.00607 2.82774 R21 2.05659 0.00162 0.00000 0.00365 0.00365 2.06024 R22 2.82475 0.00159 0.00000 -0.00382 -0.00376 2.82098 R23 2.30649 -0.00444 0.00000 -0.00547 -0.00547 2.30101 R24 2.66711 -0.00231 0.00000 -0.00201 -0.00224 2.66487 R25 2.30406 0.00696 0.00000 0.00182 0.00182 2.30588 R26 2.67184 0.00629 0.00000 -0.00513 -0.00533 2.66652 A1 1.95693 0.00121 0.00000 0.00246 0.00187 1.95880 A2 1.90832 -0.00045 0.00000 0.00103 0.00078 1.90910 A3 1.90655 0.00039 0.00000 0.00460 0.00517 1.91172 A4 1.86299 -0.00088 0.00000 -0.00775 -0.00758 1.85541 A5 1.94438 -0.00034 0.00000 -0.00345 -0.00329 1.94109 A6 1.88258 -0.00001 0.00000 0.00294 0.00282 1.88540 A7 1.97577 -0.00071 0.00000 -0.00881 -0.01028 1.96549 A8 1.89401 -0.00238 0.00000 0.00564 0.00772 1.90173 A9 1.90742 0.00149 0.00000 0.00394 0.00358 1.91100 A10 1.89044 0.00139 0.00000 0.00162 0.00115 1.89160 A11 1.90541 0.00017 0.00000 -0.00209 -0.00121 1.90419 A12 1.88888 0.00004 0.00000 0.00004 -0.00064 1.88825 A13 2.12453 0.00025 0.00000 -0.00594 -0.00953 2.11500 A14 2.02091 -0.00053 0.00000 -0.00436 -0.00402 2.01689 A15 1.54880 0.00423 0.00000 0.04024 0.04080 1.58960 A16 2.11216 0.00031 0.00000 -0.00428 -0.00327 2.10889 A17 1.53258 -0.00043 0.00000 0.06596 0.06622 1.59880 A18 1.84778 -0.00384 0.00000 -0.04917 -0.04930 1.79848 A19 2.08921 0.00002 0.00000 -0.00680 -0.00768 2.08153 A20 2.10688 0.00120 0.00000 -0.00215 -0.00173 2.10514 A21 2.07991 -0.00115 0.00000 0.00749 0.00791 2.08782 A22 2.07637 0.00028 0.00000 -0.00775 -0.00892 2.06745 A23 2.08106 -0.00133 0.00000 0.00935 0.00996 2.09102 A24 2.11433 0.00111 0.00000 -0.00274 -0.00220 2.11213 A25 2.06274 -0.00029 0.00000 -0.01495 -0.01649 2.04625 A26 2.04013 0.00043 0.00000 -0.00245 -0.00269 2.03744 A27 1.81018 0.00250 0.00000 -0.00316 -0.00301 1.80717 A28 2.11495 0.00025 0.00000 -0.00672 -0.00718 2.10777 A29 1.50053 0.00000 0.00000 0.07001 0.07036 1.57090 A30 1.74247 -0.00344 0.00000 -0.00434 -0.00452 1.73794 A31 2.29476 -0.00033 0.00000 -0.05491 -0.05490 2.23987 A32 1.49776 -0.00006 0.00000 0.05081 0.05157 1.54933 A33 1.93008 -0.00480 0.00000 -0.03153 -0.03200 1.89808 A34 1.57190 0.00532 0.00000 0.03915 0.03927 1.61117 A35 2.23971 0.00108 0.00000 -0.01074 -0.01124 2.22847 A36 2.11818 -0.00026 0.00000 -0.00455 -0.00655 2.11164 A37 1.88011 -0.00084 0.00000 -0.00421 -0.00390 1.87622 A38 1.82909 -0.00110 0.00000 0.02371 0.02343 1.85252 A39 1.52932 -0.00292 0.00000 0.00628 0.00686 1.53618 A40 1.65722 0.00576 0.00000 0.03280 0.03246 1.68968 A41 2.24618 0.00104 0.00000 -0.00906 -0.01002 2.23616 A42 1.87690 -0.00001 0.00000 -0.00307 -0.00340 1.87350 A43 2.11102 -0.00137 0.00000 -0.00830 -0.00913 2.10189 A44 2.32813 0.00405 0.00000 0.01018 0.01012 2.33825 A45 1.89954 0.00181 0.00000 0.00098 0.00108 1.90063 A46 2.05532 -0.00582 0.00000 -0.01108 -0.01114 2.04419 A47 1.67036 -0.00608 0.00000 -0.01930 -0.01956 1.65080 A48 1.61414 0.00443 0.00000 -0.00553 -0.00595 1.60819 A49 1.34759 0.00819 0.00000 0.01200 0.01320 1.36079 A50 2.32732 0.00283 0.00000 0.01151 0.01152 2.33884 A51 1.89217 -0.00019 0.00000 0.00322 0.00319 1.89537 A52 2.06280 -0.00235 0.00000 -0.01535 -0.01544 2.04736 A53 1.87567 -0.00089 0.00000 0.00287 0.00267 1.87833 D1 -0.54226 0.00178 0.00000 0.05757 0.05776 -0.48450 D2 1.55693 0.00143 0.00000 0.05789 0.05794 1.61487 D3 -2.66995 0.00096 0.00000 0.06339 0.06369 -2.60626 D4 1.52034 0.00114 0.00000 0.05012 0.05000 1.57034 D5 -2.66366 0.00080 0.00000 0.05044 0.05018 -2.61347 D6 -0.60735 0.00033 0.00000 0.05594 0.05593 -0.55142 D7 -2.70639 0.00109 0.00000 0.05694 0.05691 -2.64948 D8 -0.60720 0.00075 0.00000 0.05726 0.05709 -0.55011 D9 1.44910 0.00028 0.00000 0.06276 0.06284 1.51194 D10 0.79220 -0.00086 0.00000 0.05032 0.04946 0.84166 D11 -2.72493 0.00025 0.00000 -0.01734 -0.01776 -2.74269 D12 -0.82742 -0.00215 0.00000 -0.02556 -0.02617 -0.85359 D13 -1.29710 -0.00045 0.00000 0.05259 0.05226 -1.24484 D14 1.46896 0.00066 0.00000 -0.01506 -0.01496 1.45400 D15 -2.91672 -0.00174 0.00000 -0.02328 -0.02337 -2.94008 D16 2.93507 0.00028 0.00000 0.05557 0.05513 2.99021 D17 -0.58206 0.00138 0.00000 -0.01209 -0.01208 -0.59414 D18 1.31545 -0.00102 0.00000 -0.02031 -0.02049 1.29496 D19 -0.00975 -0.00172 0.00000 -0.13420 -0.13352 -0.14327 D20 -2.91239 -0.00187 0.00000 -0.06668 -0.06609 -2.97849 D21 1.50248 0.00039 0.00000 -0.03124 -0.03082 1.47166 D22 -2.11097 0.00076 0.00000 -0.13683 -0.13750 -2.24847 D23 1.26958 0.00062 0.00000 -0.06931 -0.07007 1.19950 D24 -0.59874 0.00287 0.00000 -0.03387 -0.03480 -0.63354 D25 2.11907 -0.00016 0.00000 -0.13663 -0.13671 1.98235 D26 -0.78357 -0.00031 0.00000 -0.06911 -0.06929 -0.85286 D27 -2.65189 0.00194 0.00000 -0.03367 -0.03402 -2.68590 D28 -1.85918 0.00184 0.00000 0.05810 0.05735 -1.80183 D29 0.29225 0.00037 0.00000 0.05181 0.05026 0.34250 D30 2.35594 0.00136 0.00000 0.05024 0.04910 2.40504 D31 0.39309 0.00029 0.00000 0.10500 0.10460 0.49769 D32 -2.87811 0.00072 0.00000 0.09245 0.09240 -2.78571 D33 -2.99981 0.00033 0.00000 0.03397 0.03348 -2.96633 D34 0.01218 0.00076 0.00000 0.02142 0.02127 0.03345 D35 -1.12817 -0.00441 0.00000 0.01625 0.01611 -1.11206 D36 1.88381 -0.00398 0.00000 0.00370 0.00391 1.88772 D37 2.96269 0.00026 0.00000 0.00621 0.00608 2.96878 D38 -1.05946 0.00038 0.00000 0.00939 0.00827 -1.05119 D39 0.84297 0.00097 0.00000 0.01632 0.01455 0.85752 D40 -1.19437 0.00028 0.00000 -0.00538 -0.00408 -1.19845 D41 1.06666 0.00040 0.00000 -0.00219 -0.00189 1.06477 D42 2.96910 0.00099 0.00000 0.00473 0.00439 2.97349 D43 0.92943 -0.00003 0.00000 0.00419 0.00480 0.93423 D44 -3.09272 0.00009 0.00000 0.00738 0.00698 -3.08574 D45 -1.19029 0.00068 0.00000 0.01430 0.01327 -1.17703 D46 -0.16592 0.00082 0.00000 0.01214 0.01243 -0.15349 D47 2.81572 0.00138 0.00000 0.00403 0.00432 2.82004 D48 3.10327 0.00022 0.00000 0.02519 0.02522 3.12848 D49 -0.19828 0.00078 0.00000 0.01708 0.01711 -0.18117 D50 -0.44360 -0.00016 0.00000 -0.08539 -0.08480 -0.52841 D51 3.09031 -0.00134 0.00000 -0.01555 -0.01563 3.07468 D52 1.36128 0.00267 0.00000 -0.05242 -0.05230 1.30898 D53 2.86109 -0.00050 0.00000 -0.07825 -0.07773 2.78336 D54 0.11182 -0.00168 0.00000 -0.00841 -0.00856 0.10326 D55 -1.61721 0.00233 0.00000 -0.04528 -0.04523 -1.66245 D56 1.03668 -0.00039 0.00000 0.02676 0.02727 1.06395 D57 -2.98610 -0.00039 0.00000 0.02310 0.02313 -2.96296 D58 -0.87651 -0.00197 0.00000 0.01536 0.01517 -0.86134 D59 -1.02366 -0.00022 0.00000 0.02559 0.02656 -0.99711 D60 1.23675 -0.00021 0.00000 0.02193 0.02242 1.25917 D61 -2.93685 -0.00179 0.00000 0.01419 0.01446 -2.92239 D62 -3.13490 -0.00040 0.00000 0.02130 0.02157 -3.11333 D63 -0.87449 -0.00039 0.00000 0.01765 0.01744 -0.85705 D64 1.23510 -0.00197 0.00000 0.00990 0.00947 1.24457 D65 0.47273 -0.00273 0.00000 -0.07329 -0.07290 0.39983 D66 -1.86620 -0.00545 0.00000 -0.08097 -0.08079 -1.94698 D67 2.35121 -0.00140 0.00000 -0.06561 -0.06536 2.28585 D68 -0.03779 -0.00027 0.00000 -0.01774 -0.01771 -0.05550 D69 -1.76592 0.00417 0.00000 -0.04281 -0.04270 -1.80863 D70 1.71106 0.00565 0.00000 0.02602 0.02578 1.73684 D71 1.73184 -0.00401 0.00000 0.01901 0.01921 1.75105 D72 0.00371 0.00043 0.00000 -0.00606 -0.00579 -0.00208 D73 -2.80249 0.00191 0.00000 0.06276 0.06269 -2.73979 D74 -1.73016 -0.00417 0.00000 -0.04862 -0.04846 -1.77862 D75 2.82489 0.00027 0.00000 -0.07369 -0.07346 2.75144 D76 0.01870 0.00175 0.00000 -0.00486 -0.00497 0.01372 D77 1.11772 0.00726 0.00000 -0.00170 -0.00139 1.11633 D78 -1.97606 -0.00041 0.00000 0.01529 0.01577 -1.96029 D79 -2.09376 0.00308 0.00000 -0.06184 -0.06064 -2.15441 D80 -0.36819 0.00407 0.00000 -0.08544 -0.08548 -0.45367 D81 2.82121 -0.00361 0.00000 -0.06845 -0.06832 2.75289 D82 1.34139 0.00293 0.00000 0.00149 0.00266 1.34405 D83 3.06697 0.00391 0.00000 -0.02211 -0.02217 3.04479 D84 -0.02682 -0.00376 0.00000 -0.00511 -0.00502 -0.03183 D85 -1.25246 -0.00092 0.00000 0.04542 0.04529 -1.20717 D86 1.86684 0.00174 0.00000 0.04975 0.04960 1.91644 D87 -3.12403 -0.00182 0.00000 0.00900 0.00911 -3.11493 D88 -0.00473 0.00085 0.00000 0.01333 0.01341 0.00867 D89 0.32177 -0.00100 0.00000 0.07170 0.07161 0.39338 D90 -2.84212 0.00166 0.00000 0.07604 0.07591 -2.76621 D91 -0.01217 -0.00319 0.00000 -0.01635 -0.01641 -0.02859 D92 3.11111 -0.00088 0.00000 -0.01251 -0.01265 3.09846 D93 -1.57925 0.00807 0.00000 0.03103 0.03083 -1.54842 D94 0.02341 0.00424 0.00000 0.01348 0.01346 0.03687 D95 -3.07874 -0.00225 0.00000 0.02675 0.02660 -3.05214 Item Value Threshold Converged? Maximum Force 0.041869 0.000450 NO RMS Force 0.004764 0.000300 NO Maximum Displacement 0.211498 0.001800 NO RMS Displacement 0.039363 0.001200 NO Predicted change in Energy=-5.291999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102773 0.801222 -0.310981 2 6 0 -1.187195 -0.686258 0.013394 3 6 0 0.156542 -1.342659 0.057343 4 6 0 1.281490 -0.677177 -0.336830 5 6 0 1.331283 0.738214 -0.212118 6 6 0 0.189012 1.401124 0.126398 7 1 0 0.146441 -2.439879 0.127743 8 1 0 -1.678537 -0.814381 1.020013 9 1 0 -1.821151 -1.200301 -0.752866 10 1 0 -1.155878 0.943655 -1.423653 11 1 0 -1.972428 1.334003 0.148020 12 1 0 2.187304 -1.229271 -0.620751 13 1 0 2.299756 1.253627 -0.230578 14 1 0 0.198056 2.486440 0.294205 15 6 0 0.450417 -0.694098 2.211004 16 1 0 1.329411 -1.336705 2.259937 17 6 0 0.408657 0.685942 2.269003 18 1 0 1.242122 1.380638 2.375480 19 6 0 -0.959549 1.070967 2.725316 20 6 0 -0.898746 -1.202321 2.611769 21 8 0 -1.412121 -2.308772 2.645602 22 8 0 -1.518599 2.135674 2.916419 23 8 0 -1.714231 -0.099926 2.944631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524776 0.000000 3 C 2.513516 1.496136 0.000000 4 C 2.805537 2.493420 1.365191 0.000000 5 C 2.436877 2.902191 2.404716 1.421747 0.000000 6 C 1.489929 2.502774 2.744844 2.393204 1.363388 7 H 3.501107 2.206093 1.099522 2.147390 3.408758 8 H 2.170996 1.127437 2.138533 3.259080 3.603847 9 H 2.171963 1.119506 2.141955 3.173818 3.740065 10 H 1.123007 2.173177 3.023743 3.122345 2.774165 11 H 1.118409 2.171674 3.421294 3.855892 3.376266 12 H 3.878591 3.476240 2.143983 1.098143 2.184205 13 H 3.433414 3.997687 3.378900 2.185442 1.097238 14 H 2.213225 3.473296 3.836642 3.403014 2.144029 15 C 3.317950 2.740680 2.268314 2.680005 2.949401 16 H 4.134715 3.435600 2.495412 2.679640 3.227437 17 C 2.992328 3.085037 3.011681 3.067620 2.647628 18 H 3.612663 3.969017 3.737458 3.404817 2.667644 19 C 3.051618 3.239473 3.766873 4.177918 3.739941 20 C 3.549406 2.664785 2.767385 3.704516 4.088159 21 O 4.302226 3.100269 3.176974 4.337343 4.997695 22 O 3.517070 4.062103 4.804083 5.131886 4.456733 23 O 3.432922 3.035408 3.657951 4.480574 4.465725 6 7 8 9 10 6 C 0.000000 7 H 3.841239 0.000000 8 H 3.032284 2.601717 0.000000 9 H 3.403127 2.486653 1.819993 0.000000 10 H 2.102538 3.943496 3.055382 2.342880 0.000000 11 H 2.162589 4.328071 2.337156 2.693915 1.813638 12 H 3.386795 2.488159 4.220066 4.010736 4.067324 13 H 2.145793 4.290355 4.654830 4.824564 3.668912 14 H 1.098249 4.929401 3.865723 4.331929 2.676632 15 C 2.967132 2.734982 2.442411 3.768393 4.298040 16 H 3.653520 2.676315 3.295146 4.361379 4.994550 17 C 2.269468 3.797961 2.857853 4.202576 4.018693 18 H 2.483512 4.566092 3.896877 5.082464 4.513842 19 C 2.860519 4.505179 2.641882 4.242495 4.155562 20 C 3.760081 2.965527 1.814458 3.488783 4.577767 21 O 4.761653 2.964105 2.224123 3.598000 5.215628 22 O 3.352568 5.611128 3.510664 4.968291 4.515384 23 O 3.717246 4.107595 2.053259 3.859241 4.525784 11 12 13 14 15 11 H 0.000000 12 H 4.946186 0.000000 13 H 4.289679 2.515882 0.000000 14 H 2.461804 4.312860 2.492462 0.000000 15 C 3.773496 3.364821 3.629740 3.722046 0.000000 16 H 4.742891 3.007637 3.722103 4.445279 1.089940 17 C 3.253939 3.896447 3.185345 2.680666 1.381890 18 H 3.911149 4.084409 2.815361 2.577708 2.226742 19 C 2.781648 5.137114 4.403832 3.042024 2.316890 20 C 3.695374 4.469184 4.933662 4.492330 1.496376 21 O 4.452154 4.978980 5.894160 5.578153 2.503017 22 O 2.917647 6.129285 5.026075 3.153719 3.518841 23 O 3.153387 5.404566 5.293972 4.167839 2.361556 16 17 18 19 20 16 H 0.000000 17 C 2.222380 0.000000 18 H 2.721199 1.090231 0.000000 19 C 3.354520 1.492801 2.250697 0.000000 20 C 2.259763 2.322139 3.363157 2.276934 0.000000 21 O 2.934221 3.524964 4.552990 3.410838 1.220218 22 O 4.538672 2.497035 2.912778 1.217644 3.408700 23 O 3.355918 2.362354 3.355000 1.410190 1.411059 21 22 23 21 O 0.000000 22 O 4.453962 0.000000 23 O 2.249375 2.244320 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068244 -0.767876 1.465684 2 6 0 0.702550 0.708111 1.353116 3 6 0 1.349130 1.373089 0.179164 4 6 0 2.294323 0.728807 -0.565992 5 6 0 2.257403 -0.689355 -0.659900 6 6 0 1.391007 -1.371187 0.142155 7 1 0 1.250462 2.467480 0.140160 8 1 0 -0.415636 0.801117 1.243011 9 1 0 1.007001 1.240863 2.289480 10 1 0 1.991898 -0.876051 2.095212 11 1 0 0.238149 -1.321306 1.971150 12 1 0 2.993741 1.296373 -1.194165 13 1 0 2.796224 -1.196522 -1.470075 14 1 0 1.285991 -2.461093 0.057151 15 6 0 -0.310385 0.660155 -1.193056 16 1 0 0.088889 1.307635 -1.973645 17 6 0 -0.339561 -0.721300 -1.174380 18 1 0 0.027644 -1.412575 -1.933264 19 6 0 -1.433070 -1.130780 -0.244316 20 6 0 -1.373864 1.145338 -0.258844 21 8 0 -1.705359 2.246243 0.149875 22 8 0 -1.856177 -2.205158 0.142141 23 8 0 -2.050841 0.026923 0.272133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2142351 0.9131975 0.6944862 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 473.1184008344 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999664 -0.009255 -0.000432 -0.024221 Ang= -2.97 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) = -0.356659998782E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 -0.002489850 -0.004830109 0.007784058 2 6 0.006267156 0.004737240 -0.004935290 3 6 -0.009779529 -0.001130254 -0.022348328 4 6 0.006318520 -0.001675164 0.000406927 5 6 0.008774644 -0.002675124 0.000787154 6 6 -0.005424032 0.010810933 -0.024128528 7 1 -0.000216071 -0.001343242 0.003368429 8 1 -0.014086184 0.000650870 -0.025547497 9 1 -0.000664188 -0.000948528 -0.000640625 10 1 -0.002202546 0.000606419 -0.001541736 11 1 -0.001251502 0.000990013 0.001000030 12 1 0.002836843 0.000284941 0.002064457 13 1 0.002622375 -0.000716904 -0.001066802 14 1 -0.001469878 0.001340164 0.005614644 15 6 0.003620222 0.002245502 0.024405352 16 1 0.000193173 -0.001032991 -0.004126195 17 6 -0.000425742 -0.006582811 0.017267691 18 1 0.000509921 0.000951690 -0.004108440 19 6 0.002443567 0.000027888 -0.005094754 20 6 0.009565106 -0.003838487 0.007386299 21 8 -0.000521903 -0.002921750 0.009788956 22 8 -0.003067737 0.001457844 0.002720239 23 8 -0.001552365 0.003591861 0.010943960 ------------------------------------------------------------------- Cartesian Forces: Max 0.025547497 RMS 0.007619305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028295622 RMS 0.003429338 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 --- -0.00149 0.00597 0.00864 0.01127 0.01438 Eigenvalues --- 0.01754 0.01813 0.02016 0.02227 0.02771 Eigenvalues --- 0.02978 0.03342 0.03528 0.03638 0.04018 Eigenvalues --- 0.04516 0.04609 0.05038 0.05544 0.06313 Eigenvalues --- 0.07124 0.07201 0.07477 0.07638 0.08265 Eigenvalues --- 0.08747 0.08923 0.09410 0.10002 0.10363 Eigenvalues --- 0.11223 0.11934 0.13732 0.14692 0.15715 Eigenvalues --- 0.15996 0.17374 0.18634 0.19164 0.24742 Eigenvalues --- 0.24900 0.25655 0.27100 0.29253 0.30359 Eigenvalues --- 0.33406 0.35128 0.35467 0.35602 0.35689 Eigenvalues --- 0.35929 0.36154 0.36168 0.36187 0.36200 Eigenvalues --- 0.36632 0.36707 0.37627 0.38231 0.44451 Eigenvalues --- 0.45844 0.88011 0.880711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D25 D22 D19 1 0.28956 0.28790 0.22803 0.22743 0.22178 D80 D89 D31 D75 D50 1 0.21973 -0.20530 -0.16766 0.16076 0.15595 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00697 -0.01339 0.00758 -0.00149 2 R2 0.00450 -0.01726 -0.01226 0.00597 3 R3 -0.00436 -0.00102 -0.00081 0.00864 4 R4 -0.00203 -0.00192 -0.00694 0.01127 5 R5 -0.00583 -0.01823 0.00806 0.01438 6 R6 -0.00289 0.00414 -0.00139 0.01754 7 R7 -0.00183 -0.00165 0.00198 0.01813 8 R8 0.04712 -0.04717 -0.00472 0.02016 9 R9 -0.00163 -0.00318 -0.00018 0.02227 10 R10 -0.19069 0.28790 0.00548 0.02771 11 R11 -0.03755 0.03259 0.00160 0.02978 12 R12 -0.00166 0.00001 0.00156 0.03342 13 R13 0.04515 -0.06457 -0.00025 0.03528 14 R14 -0.00183 -0.00172 0.00082 0.03638 15 R15 -0.00186 -0.00437 -0.00122 0.04018 16 R16 -0.23384 0.28956 -0.00265 0.04516 17 R17 0.37766 -0.15535 -0.00046 0.04609 18 R18 -0.00028 -0.00083 -0.00212 0.05038 19 R19 0.01401 -0.03879 0.00067 0.05544 20 R20 0.00964 0.01277 -0.00400 0.06313 21 R21 -0.00023 -0.00367 0.00335 0.07124 22 R22 0.01133 0.00896 -0.00469 0.07201 23 R23 0.00934 -0.00145 -0.00497 0.07477 24 R24 -0.00216 0.00143 0.00499 0.07638 25 R25 0.00965 0.00350 -0.00241 0.08265 26 R26 -0.00132 0.01585 0.00555 0.08747 27 A1 -0.00791 0.01091 0.00150 0.08923 28 A2 0.00246 -0.00048 0.01593 0.09410 29 A3 -0.00218 -0.00565 0.00445 0.10002 30 A4 -0.01083 0.00409 0.02497 0.10363 31 A5 0.00869 -0.00516 0.01245 0.11223 32 A6 0.01030 -0.00389 -0.00788 0.11934 33 A7 -0.01553 0.00689 0.00703 0.13732 34 A8 0.01176 -0.00773 0.00166 0.14692 35 A9 -0.00226 0.00009 -0.00035 0.15715 36 A10 -0.00975 -0.00045 -0.00109 0.15996 37 A11 0.00928 0.00220 0.00015 0.17374 38 A12 0.00730 -0.00131 -0.00354 0.18634 39 A13 -0.02198 0.01547 -0.00417 0.19164 40 A14 -0.01116 0.00559 -0.00320 0.24742 41 A15 0.07036 -0.04851 0.00073 0.24900 42 A16 -0.01153 0.01320 0.00339 0.25655 43 A17 0.10577 -0.11906 -0.00040 0.27100 44 A18 -0.03603 0.06167 -0.00133 0.29253 45 A19 -0.02259 0.02038 -0.00162 0.30359 46 A20 0.00647 0.00592 0.00605 0.33406 47 A21 0.01493 -0.02381 0.00076 0.35128 48 A22 -0.02751 0.02017 0.00220 0.35467 49 A23 0.01531 -0.01991 -0.00015 0.35602 50 A24 0.00926 0.00626 0.00490 0.35689 51 A25 -0.03723 0.03048 0.00118 0.35929 52 A26 -0.01646 0.00994 0.00268 0.36154 53 A27 0.02976 0.02181 -0.00005 0.36168 54 A28 -0.01269 0.01185 0.00046 0.36187 55 A29 0.10160 -0.12873 0.00069 0.36200 56 A30 0.01584 -0.00843 -0.00033 0.36632 57 A31 -0.06922 0.09426 0.00177 0.36707 58 A32 0.08630 -0.10160 0.00497 0.37627 59 A33 -0.02787 0.03033 0.00297 0.38231 60 A34 0.09433 -0.05712 -0.01111 0.44451 61 A35 -0.03357 0.03578 0.00548 0.45844 62 A36 -0.01833 0.01062 0.00346 0.88011 63 A37 -0.00776 0.00533 0.00277 0.88071 64 A38 0.02954 -0.04343 0.000001000.00000 65 A39 0.04331 -0.04203 0.000001000.00000 66 A40 0.08218 -0.04187 0.000001000.00000 67 A41 -0.03520 0.03027 0.000001000.00000 68 A42 -0.00943 0.00984 0.000001000.00000 69 A43 -0.01670 0.01140 0.000001000.00000 70 A44 -0.00853 0.00344 0.000001000.00000 71 A45 0.01586 -0.00544 0.000001000.00000 72 A46 -0.00735 0.00316 0.000001000.00000 73 A47 -0.07230 0.02105 0.000001000.00000 74 A48 0.00441 0.03426 0.000001000.00000 75 A49 0.07651 0.04746 0.000001000.00000 76 A50 -0.00799 0.00504 0.000001000.00000 77 A51 0.01524 -0.00877 0.000001000.00000 78 A52 -0.00771 0.01005 0.000001000.00000 79 A53 -0.01483 -0.00308 0.000001000.00000 80 D1 0.06238 -0.09653 0.000001000.00000 81 D2 0.04818 -0.09796 0.000001000.00000 82 D3 0.06258 -0.10402 0.000001000.00000 83 D4 0.04567 -0.08507 0.000001000.00000 84 D5 0.03147 -0.08651 0.000001000.00000 85 D6 0.04587 -0.09256 0.000001000.00000 86 D7 0.05834 -0.09341 0.000001000.00000 87 D8 0.04415 -0.09484 0.000001000.00000 88 D9 0.05854 -0.10090 0.000001000.00000 89 D10 0.11466 -0.08608 0.000001000.00000 90 D11 -0.03887 0.03529 0.000001000.00000 91 D12 -0.00869 0.04268 0.000001000.00000 92 D13 0.12304 -0.09429 0.000001000.00000 93 D14 -0.03049 0.02707 0.000001000.00000 94 D15 -0.00032 0.03446 0.000001000.00000 95 D16 0.11248 -0.08931 0.000001000.00000 96 D17 -0.04105 0.03206 0.000001000.00000 97 D18 -0.01087 0.03945 0.000001000.00000 98 D19 -0.21904 0.22178 0.000001000.00000 99 D20 -0.06039 0.09933 0.000001000.00000 100 D21 -0.05364 0.05380 0.000001000.00000 101 D22 -0.21734 0.22743 0.000001000.00000 102 D23 -0.05868 0.10498 0.000001000.00000 103 D24 -0.05193 0.05945 0.000001000.00000 104 D25 -0.22572 0.22803 0.000001000.00000 105 D26 -0.06706 0.10557 0.000001000.00000 106 D27 -0.06031 0.06004 0.000001000.00000 107 D28 0.08846 -0.05555 0.000001000.00000 108 D29 0.07063 -0.05217 0.000001000.00000 109 D30 0.08032 -0.05052 0.000001000.00000 110 D31 0.20802 -0.16766 0.000001000.00000 111 D32 0.19956 -0.14936 0.000001000.00000 112 D33 0.04098 -0.04008 0.000001000.00000 113 D34 0.03252 -0.02177 0.000001000.00000 114 D35 0.06266 -0.03947 0.000001000.00000 115 D36 0.05420 -0.02117 0.000001000.00000 116 D37 0.01280 -0.01551 0.000001000.00000 117 D38 0.00580 -0.01196 0.000001000.00000 118 D39 0.02827 -0.02271 0.000001000.00000 119 D40 -0.00197 -0.00681 0.000001000.00000 120 D41 -0.00897 -0.00326 0.000001000.00000 121 D42 0.01350 -0.01401 0.000001000.00000 122 D43 0.01040 -0.01672 0.000001000.00000 123 D44 0.00339 -0.01316 0.000001000.00000 124 D45 0.02586 -0.02392 0.000001000.00000 125 D46 -0.01222 -0.03647 0.000001000.00000 126 D47 -0.03084 0.00736 0.000001000.00000 127 D48 -0.00319 -0.05700 0.000001000.00000 128 D49 -0.02181 -0.01317 0.000001000.00000 129 D50 -0.13686 0.15595 0.000001000.00000 130 D51 0.02454 0.02967 0.000001000.00000 131 D52 -0.05414 0.11625 0.000001000.00000 132 D53 -0.11854 0.11416 0.000001000.00000 133 D54 0.04286 -0.01212 0.000001000.00000 134 D55 -0.03583 0.07446 0.000001000.00000 135 D56 0.01185 -0.05324 0.000001000.00000 136 D57 -0.00477 -0.04406 0.000001000.00000 137 D58 -0.01401 -0.03879 0.000001000.00000 138 D59 0.01887 -0.05249 0.000001000.00000 139 D60 0.00225 -0.04330 0.000001000.00000 140 D61 -0.00699 -0.03804 0.000001000.00000 141 D62 0.01013 -0.03829 0.000001000.00000 142 D63 -0.00649 -0.02911 0.000001000.00000 143 D64 -0.01573 -0.02384 0.000001000.00000 144 D65 -0.12383 0.08843 0.000001000.00000 145 D66 -0.10692 0.07546 0.000001000.00000 146 D67 -0.09279 0.07599 0.000001000.00000 147 D68 -0.01211 0.02996 0.000001000.00000 148 D69 -0.08005 0.11017 0.000001000.00000 149 D70 0.08704 -0.02964 0.000001000.00000 150 D71 0.06393 -0.06375 0.000001000.00000 151 D72 -0.00401 0.01647 0.000001000.00000 152 D73 0.16308 -0.12335 0.000001000.00000 153 D74 -0.10431 0.08055 0.000001000.00000 154 D75 -0.17225 0.16076 0.000001000.00000 155 D76 -0.00516 0.02095 0.000001000.00000 156 D77 -0.02375 0.06726 0.000001000.00000 157 D78 -0.01442 -0.05950 0.000001000.00000 158 D79 -0.11375 0.14981 0.000001000.00000 159 D80 -0.18039 0.21973 0.000001000.00000 160 D81 -0.17106 0.09297 0.000001000.00000 161 D82 0.04525 0.01028 0.000001000.00000 162 D83 -0.02140 0.08021 0.000001000.00000 163 D84 -0.01206 -0.04656 0.000001000.00000 164 D85 0.08246 -0.13302 0.000001000.00000 165 D86 0.08065 -0.04854 0.000001000.00000 166 D87 0.02234 -0.07310 0.000001000.00000 167 D88 0.02052 0.01139 0.000001000.00000 168 D89 0.17935 -0.20530 0.000001000.00000 169 D90 0.17753 -0.12082 0.000001000.00000 170 D91 -0.02763 -0.04049 0.000001000.00000 171 D92 -0.02916 0.02785 0.000001000.00000 172 D93 0.07997 0.01265 0.000001000.00000 173 D94 0.02454 0.05294 0.000001000.00000 174 D95 0.03229 -0.04958 0.000001000.00000 RFO step: Lambda0=6.866229816D-03 Lambda=-2.18188931D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.03982911 RMS(Int)= 0.00279519 Iteration 2 RMS(Cart)= 0.00287365 RMS(Int)= 0.00063933 Iteration 3 RMS(Cart)= 0.00000635 RMS(Int)= 0.00063929 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88141 -0.00091 0.00000 0.00037 0.00047 2.88188 R2 2.81556 0.00430 0.00000 0.01915 0.01930 2.83486 R3 2.12218 0.00171 0.00000 0.00482 0.00482 2.12700 R4 2.11349 0.00186 0.00000 0.00392 0.00392 2.11741 R5 2.82729 0.00082 0.00000 0.01078 0.01080 2.83809 R6 2.13055 0.00342 0.00000 -0.00074 0.00004 2.13059 R7 2.11556 0.00125 0.00000 0.00343 0.00343 2.11899 R8 2.57984 0.00673 0.00000 0.03155 0.03211 2.61195 R9 2.07780 0.00156 0.00000 0.00491 0.00491 2.08270 R10 4.28649 0.01765 0.00000 -0.04421 -0.04321 4.24329 R11 2.68671 0.00091 0.00000 -0.00294 -0.00247 2.68424 R12 2.07519 0.00166 0.00000 0.00436 0.00436 2.07955 R13 2.57643 0.01172 0.00000 0.05413 0.05412 2.63055 R14 2.07348 0.00200 0.00000 0.00516 0.00516 2.07864 R15 2.07539 0.00217 0.00000 0.00675 0.00675 2.08214 R16 4.28867 0.01519 0.00000 -0.04777 -0.04902 4.23965 R17 3.42883 0.02830 0.00000 0.23511 0.23527 3.66409 R18 2.05969 0.00058 0.00000 0.00141 0.00141 2.06110 R19 2.61139 0.00186 0.00000 0.01165 0.01154 2.62294 R20 2.82774 0.00133 0.00000 -0.00527 -0.00592 2.82182 R21 2.06024 0.00059 0.00000 0.00148 0.00148 2.06172 R22 2.82098 0.00198 0.00000 0.00203 0.00185 2.82283 R23 2.30101 0.00311 0.00000 0.00524 0.00524 2.30625 R24 2.66487 -0.00054 0.00000 0.00484 0.00425 2.66912 R25 2.30588 0.00314 0.00000 0.00037 0.00037 2.30624 R26 2.66652 0.00408 0.00000 -0.00238 -0.00256 2.66395 A1 1.95880 0.00026 0.00000 0.00193 0.00094 1.95975 A2 1.90910 -0.00064 0.00000 -0.01100 -0.01102 1.89808 A3 1.91172 0.00032 0.00000 0.01081 0.01136 1.92308 A4 1.85541 -0.00010 0.00000 0.00061 0.00098 1.85639 A5 1.94109 0.00053 0.00000 0.00327 0.00338 1.94447 A6 1.88540 -0.00044 0.00000 -0.00674 -0.00685 1.87855 A7 1.96549 0.00150 0.00000 0.00774 0.00596 1.97145 A8 1.90173 -0.00230 0.00000 0.00214 0.00455 1.90628 A9 1.91100 0.00047 0.00000 -0.00340 -0.00330 1.90770 A10 1.89160 0.00078 0.00000 0.00538 0.00463 1.89622 A11 1.90419 -0.00037 0.00000 -0.00822 -0.00724 1.89695 A12 1.88825 -0.00014 0.00000 -0.00397 -0.00501 1.88324 A13 2.11500 0.00181 0.00000 0.00444 0.00301 2.11801 A14 2.01689 -0.00025 0.00000 -0.00205 -0.00162 2.01526 A15 1.58960 0.00172 0.00000 0.03127 0.03080 1.62040 A16 2.10889 -0.00105 0.00000 -0.00520 -0.00433 2.10456 A17 1.59880 -0.00107 0.00000 0.04154 0.04138 1.64018 A18 1.79848 -0.00206 0.00000 -0.06459 -0.06416 1.73432 A19 2.08153 -0.00065 0.00000 -0.01129 -0.01147 2.07006 A20 2.10514 0.00175 0.00000 0.00638 0.00633 2.11148 A21 2.08782 -0.00108 0.00000 0.00271 0.00288 2.09070 A22 2.06745 -0.00162 0.00000 -0.01056 -0.01161 2.05584 A23 2.09102 -0.00112 0.00000 -0.00259 -0.00220 2.08882 A24 2.11213 0.00272 0.00000 0.00926 0.00965 2.12177 A25 2.04625 0.00079 0.00000 0.00170 0.00173 2.04798 A26 2.03744 0.00053 0.00000 -0.00115 -0.00175 2.03569 A27 1.80717 0.00036 0.00000 -0.02994 -0.03025 1.77692 A28 2.10777 0.00009 0.00000 0.00262 0.00328 2.11105 A29 1.57090 -0.00135 0.00000 0.05038 0.05036 1.62125 A30 1.73794 -0.00210 0.00000 -0.02671 -0.02712 1.71082 A31 2.23987 -0.00059 0.00000 -0.06292 -0.06283 2.17704 A32 1.54933 -0.00105 0.00000 0.04641 0.04710 1.59643 A33 1.89808 -0.00212 0.00000 -0.02872 -0.02905 1.86903 A34 1.61117 0.00305 0.00000 0.03386 0.03409 1.64526 A35 2.22847 0.00128 0.00000 -0.01112 -0.01164 2.21683 A36 2.11164 -0.00057 0.00000 -0.01138 -0.01260 2.09904 A37 1.87622 -0.00056 0.00000 0.00143 0.00144 1.87766 A38 1.85252 0.00037 0.00000 0.02753 0.02731 1.87983 A39 1.53618 -0.00254 0.00000 0.00082 0.00140 1.53758 A40 1.68968 0.00267 0.00000 0.02731 0.02674 1.71642 A41 2.23616 0.00097 0.00000 -0.00870 -0.00955 2.22661 A42 1.87350 -0.00003 0.00000 -0.00352 -0.00359 1.86991 A43 2.10189 -0.00099 0.00000 -0.00954 -0.01022 2.09167 A44 2.33825 0.00245 0.00000 0.01231 0.01216 2.35041 A45 1.90063 0.00109 0.00000 -0.00088 -0.00092 1.89971 A46 2.04419 -0.00351 0.00000 -0.01184 -0.01198 2.03221 A47 1.65080 -0.00309 0.00000 -0.01376 -0.01468 1.63612 A48 1.60819 0.00296 0.00000 -0.01119 -0.01127 1.59692 A49 1.36079 0.00479 0.00000 -0.00041 0.00099 1.36178 A50 2.33884 0.00149 0.00000 0.01227 0.01234 2.35118 A51 1.89537 0.00040 0.00000 0.00144 0.00142 1.89679 A52 2.04736 -0.00162 0.00000 -0.01526 -0.01567 2.03169 A53 1.87833 -0.00101 0.00000 0.00185 0.00193 1.88026 D1 -0.48450 0.00171 0.00000 0.08752 0.08761 -0.39689 D2 1.61487 0.00208 0.00000 0.10071 0.10050 1.71537 D3 -2.60626 0.00084 0.00000 0.09520 0.09519 -2.51107 D4 1.57034 0.00134 0.00000 0.08234 0.08231 1.65265 D5 -2.61347 0.00171 0.00000 0.09553 0.09520 -2.51827 D6 -0.55142 0.00046 0.00000 0.09002 0.08989 -0.46153 D7 -2.64948 0.00061 0.00000 0.07402 0.07410 -2.57539 D8 -0.55011 0.00098 0.00000 0.08721 0.08699 -0.46313 D9 1.51194 -0.00026 0.00000 0.08170 0.08167 1.59361 D10 0.84166 -0.00248 0.00000 -0.01064 -0.01132 0.83034 D11 -2.74269 0.00073 0.00000 -0.00279 -0.00302 -2.74571 D12 -0.85359 -0.00135 0.00000 -0.05347 -0.05376 -0.90734 D13 -1.24484 -0.00178 0.00000 0.00130 0.00097 -1.24387 D14 1.45400 0.00142 0.00000 0.00915 0.00927 1.46327 D15 -2.94008 -0.00065 0.00000 -0.04152 -0.04147 -2.98156 D16 2.99021 -0.00148 0.00000 0.00728 0.00680 2.99701 D17 -0.59414 0.00172 0.00000 0.01513 0.01510 -0.57904 D18 1.29496 -0.00035 0.00000 -0.03554 -0.03564 1.25932 D19 -0.14327 -0.00032 0.00000 -0.11001 -0.11023 -0.25351 D20 -2.97849 -0.00192 0.00000 -0.09914 -0.09922 -3.07771 D21 1.47166 -0.00044 0.00000 -0.04225 -0.04261 1.42905 D22 -2.24847 0.00109 0.00000 -0.12125 -0.12300 -2.37146 D23 1.19950 -0.00051 0.00000 -0.11038 -0.11199 1.08752 D24 -0.63354 0.00097 0.00000 -0.05349 -0.05537 -0.68891 D25 1.98235 0.00102 0.00000 -0.11497 -0.11558 1.86677 D26 -0.85286 -0.00058 0.00000 -0.10410 -0.10457 -0.95744 D27 -2.68590 0.00090 0.00000 -0.04721 -0.04796 -2.73386 D28 -1.80183 0.00028 0.00000 0.05999 0.05918 -1.74264 D29 0.34250 0.00119 0.00000 0.07415 0.07230 0.41480 D30 2.40504 0.00110 0.00000 0.06514 0.06346 2.46849 D31 0.49769 -0.00121 0.00000 0.04901 0.04797 0.54566 D32 -2.78571 -0.00115 0.00000 0.03135 0.03096 -2.75475 D33 -2.96633 0.00064 0.00000 0.03824 0.03696 -2.92937 D34 0.03345 0.00071 0.00000 0.02058 0.01996 0.05341 D35 -1.11206 -0.00267 0.00000 -0.01301 -0.01379 -1.12585 D36 1.88772 -0.00261 0.00000 -0.03067 -0.03080 1.85692 D37 2.96878 0.00020 0.00000 0.01174 0.01167 2.98044 D38 -1.05119 0.00061 0.00000 0.01202 0.01103 -1.04016 D39 0.85752 0.00082 0.00000 0.02156 0.01985 0.87737 D40 -1.19845 0.00205 0.00000 0.01918 0.01999 -1.17846 D41 1.06477 0.00246 0.00000 0.01946 0.01935 1.08412 D42 2.97349 0.00266 0.00000 0.02901 0.02817 3.00166 D43 0.93423 0.00028 0.00000 0.01431 0.01478 0.94901 D44 -3.08574 0.00069 0.00000 0.01459 0.01415 -3.07159 D45 -1.17703 0.00090 0.00000 0.02413 0.02297 -1.15406 D46 -0.15349 0.00119 0.00000 0.04058 0.04044 -0.11305 D47 2.82004 0.00137 0.00000 0.01568 0.01601 2.83606 D48 3.12848 0.00089 0.00000 0.05774 0.05694 -3.09776 D49 -0.18117 0.00107 0.00000 0.03285 0.03251 -0.14866 D50 -0.52841 0.00147 0.00000 -0.05508 -0.05472 -0.58312 D51 3.07468 -0.00199 0.00000 -0.06225 -0.06204 3.01265 D52 1.30898 0.00127 0.00000 -0.06189 -0.06159 1.24739 D53 2.78336 0.00168 0.00000 -0.02865 -0.02856 2.75480 D54 0.10326 -0.00178 0.00000 -0.03582 -0.03588 0.06738 D55 -1.66245 0.00148 0.00000 -0.03546 -0.03543 -1.69788 D56 1.06395 -0.00078 0.00000 0.03804 0.03804 1.10199 D57 -2.96296 -0.00056 0.00000 0.03440 0.03396 -2.92901 D58 -0.86134 -0.00178 0.00000 0.02570 0.02484 -0.83650 D59 -0.99711 -0.00128 0.00000 0.02637 0.02723 -0.96988 D60 1.25917 -0.00105 0.00000 0.02273 0.02314 1.28231 D61 -2.92239 -0.00227 0.00000 0.01404 0.01402 -2.90837 D62 -3.11333 -0.00089 0.00000 0.01650 0.01733 -3.09600 D63 -0.85705 -0.00067 0.00000 0.01286 0.01325 -0.84380 D64 1.24457 -0.00188 0.00000 0.00416 0.00413 1.24870 D65 0.39983 -0.00176 0.00000 -0.08279 -0.08198 0.31786 D66 -1.94698 -0.00331 0.00000 -0.09174 -0.09121 -2.03819 D67 2.28585 -0.00067 0.00000 -0.07860 -0.07758 2.20827 D68 -0.05550 0.00027 0.00000 -0.01889 -0.01879 -0.07429 D69 -1.80863 0.00295 0.00000 -0.03961 -0.03952 -1.84814 D70 1.73684 0.00337 0.00000 0.02074 0.02047 1.75731 D71 1.75105 -0.00234 0.00000 0.01369 0.01403 1.76508 D72 -0.00208 0.00033 0.00000 -0.00703 -0.00671 -0.00878 D73 -2.73979 0.00075 0.00000 0.05332 0.05328 -2.68651 D74 -1.77862 -0.00214 0.00000 -0.04670 -0.04649 -1.82511 D75 2.75144 0.00053 0.00000 -0.06742 -0.06722 2.68422 D76 0.01372 0.00095 0.00000 -0.00707 -0.00724 0.00649 D77 1.11633 0.00449 0.00000 -0.00385 -0.00383 1.11250 D78 -1.96029 -0.00099 0.00000 0.02778 0.02812 -1.93217 D79 -2.15441 0.00248 0.00000 -0.05117 -0.04982 -2.20422 D80 -0.45367 0.00391 0.00000 -0.07790 -0.07799 -0.53165 D81 2.75289 -0.00157 0.00000 -0.04627 -0.04604 2.70686 D82 1.34405 0.00180 0.00000 0.00455 0.00587 1.34992 D83 3.04479 0.00323 0.00000 -0.02218 -0.02230 3.02249 D84 -0.03183 -0.00226 0.00000 0.00946 0.00965 -0.02218 D85 -1.20717 -0.00002 0.00000 0.07103 0.07107 -1.13610 D86 1.91644 0.00206 0.00000 0.04135 0.04124 1.95768 D87 -3.11493 -0.00141 0.00000 0.03211 0.03236 -3.08257 D88 0.00867 0.00067 0.00000 0.00243 0.00253 0.01120 D89 0.39338 -0.00154 0.00000 0.08682 0.08679 0.48016 D90 -2.76621 0.00054 0.00000 0.05715 0.05696 -2.70924 D91 -0.02859 -0.00206 0.00000 0.00354 0.00354 -0.02504 D92 3.09846 -0.00032 0.00000 -0.02020 -0.01988 3.07858 D93 -1.54842 0.00445 0.00000 0.00745 0.00785 -1.54057 D94 0.03687 0.00264 0.00000 -0.00778 -0.00791 0.02896 D95 -3.05214 -0.00191 0.00000 0.01677 0.01637 -3.03578 Item Value Threshold Converged? Maximum Force 0.028296 0.000450 NO RMS Force 0.003429 0.000300 NO Maximum Displacement 0.199400 0.001800 NO RMS Displacement 0.040113 0.001200 NO Predicted change in Energy=-6.376042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108490 0.823166 -0.285396 2 6 0 -1.189731 -0.675343 -0.014149 3 6 0 0.159747 -1.328265 0.076207 4 6 0 1.301067 -0.684411 -0.363417 5 6 0 1.360885 0.731829 -0.272121 6 6 0 0.210553 1.405541 0.128608 7 1 0 0.148921 -2.422336 0.208719 8 1 0 -1.739264 -0.847865 0.955083 9 1 0 -1.773679 -1.169341 -0.834107 10 1 0 -1.197227 0.995520 -1.394133 11 1 0 -1.962855 1.352586 0.209842 12 1 0 2.202594 -1.253189 -0.636779 13 1 0 2.333735 1.241144 -0.336096 14 1 0 0.230107 2.487944 0.333624 15 6 0 0.442606 -0.703848 2.214464 16 1 0 1.332156 -1.327932 2.308390 17 6 0 0.387600 0.682722 2.245116 18 1 0 1.217636 1.378771 2.374992 19 6 0 -0.978702 1.058708 2.717583 20 6 0 -0.887603 -1.217933 2.657220 21 8 0 -1.406441 -2.321142 2.713277 22 8 0 -1.571627 2.113573 2.876047 23 8 0 -1.712707 -0.120142 2.975526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525026 0.000000 3 C 2.523458 1.501853 0.000000 4 C 2.843385 2.515182 1.382182 0.000000 5 C 2.471100 2.924436 2.409990 1.420439 0.000000 6 C 1.500145 2.512220 2.734780 2.408154 1.392026 7 H 3.515468 2.212158 1.102120 2.162213 3.413037 8 H 2.174628 1.127458 2.146964 3.317947 3.689497 9 H 2.171093 1.121321 2.142910 3.148137 3.708877 10 H 1.125557 2.167071 3.066473 3.182141 2.805777 11 H 1.120485 2.181832 3.422026 3.889881 3.415389 12 H 3.924028 3.497062 2.164996 1.100448 2.186720 13 H 3.467880 4.023852 3.390882 2.185157 1.099969 14 H 2.224076 3.484719 3.825528 3.420038 2.174748 15 C 3.314660 2.762617 2.245450 2.717131 3.014550 16 H 4.160733 3.489982 2.521345 2.748388 3.301890 17 C 2.943043 3.071904 2.966505 3.083491 2.699292 18 H 3.577321 3.965198 3.705616 3.429659 2.728784 19 C 3.014997 3.242503 3.737723 4.210507 3.810361 20 C 3.588017 2.742608 2.787605 3.768178 4.175920 21 O 4.355168 3.192878 3.223800 4.413109 5.088352 22 O 3.445920 4.034493 4.762668 5.155114 4.518828 23 O 3.447974 3.085435 3.656733 4.533186 4.551927 6 7 8 9 10 6 C 0.000000 7 H 3.829211 0.000000 8 H 3.092359 2.569292 0.000000 9 H 3.390282 2.520688 1.818168 0.000000 10 H 2.113931 4.007866 3.034912 2.309232 0.000000 11 H 2.175571 4.325464 2.333958 2.736007 1.812849 12 H 3.409235 2.509850 4.270429 3.982049 4.145969 13 H 2.179651 4.300154 4.756094 4.788455 3.694248 14 H 1.101822 4.912540 3.923296 4.330645 2.692537 15 C 2.975595 2.657530 2.523358 3.797681 4.312642 16 H 3.671691 2.646958 3.390505 4.421159 5.050236 17 C 2.243529 3.720923 2.920690 4.193194 3.981665 18 H 2.461945 4.503700 3.964506 5.073377 4.492745 19 C 2.870089 4.436621 2.705528 4.267399 4.118004 20 C 3.805580 2.918925 1.938955 3.602340 4.626955 21 O 4.814909 2.949949 2.317879 3.747725 5.283450 22 O 3.350507 5.536190 3.533881 4.958184 4.429972 23 O 3.759200 4.052281 2.147668 3.951942 4.539201 11 12 13 14 15 11 H 0.000000 12 H 4.985760 0.000000 13 H 4.332570 2.515811 0.000000 14 H 2.472538 4.339178 2.535407 0.000000 15 C 3.746154 3.395426 3.723535 3.710829 0.000000 16 H 4.737740 3.072014 3.820552 4.435665 1.090689 17 C 3.180519 3.917559 3.280538 2.633901 1.387999 18 H 3.847608 4.119238 2.935066 2.524413 2.227946 19 C 2.709924 5.168874 4.508933 3.031039 2.319450 20 C 3.708557 4.516745 5.038255 4.514632 1.493242 21 O 4.480297 5.038703 5.998122 5.609666 2.506677 22 O 2.800144 6.157903 5.131359 3.138521 3.526002 23 O 3.143328 5.446295 5.403114 4.190023 2.359090 16 17 18 19 20 16 H 0.000000 17 C 2.222368 0.000000 18 H 2.709944 1.091015 0.000000 19 C 3.347171 1.493778 2.245821 0.000000 20 C 2.249691 2.325610 3.354782 2.279263 0.000000 21 O 2.941141 3.530008 4.548580 3.406812 1.220412 22 O 4.538518 2.506787 2.927623 1.220414 3.408036 23 O 3.342906 2.364187 3.345788 1.412440 1.409703 21 22 23 21 O 0.000000 22 O 4.440775 0.000000 23 O 2.237627 2.240376 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067791 -0.805491 1.435318 2 6 0 0.695994 0.672988 1.395692 3 6 0 1.287649 1.394423 0.218816 4 6 0 2.304378 0.834053 -0.531301 5 6 0 2.352302 -0.579404 -0.663551 6 6 0 1.450973 -1.332141 0.083931 7 1 0 1.097272 2.479400 0.183465 8 1 0 -0.426234 0.772494 1.352509 9 1 0 1.050101 1.169601 2.336619 10 1 0 1.971711 -0.933762 2.093615 11 1 0 0.232875 -1.402181 1.885164 12 1 0 2.973586 1.462881 -1.137703 13 1 0 2.953073 -1.031258 -1.466567 14 1 0 1.359234 -2.419773 -0.066570 15 6 0 -0.333382 0.693483 -1.167903 16 1 0 0.014694 1.360748 -1.957335 17 6 0 -0.296580 -0.694026 -1.169978 18 1 0 0.077037 -1.348478 -1.958912 19 6 0 -1.392242 -1.164767 -0.270368 20 6 0 -1.443754 1.113899 -0.262312 21 8 0 -1.837778 2.183451 0.173819 22 8 0 -1.769251 -2.256514 0.123796 23 8 0 -2.075737 -0.040409 0.243092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186593 0.8961136 0.6844864 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 471.6832157502 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 -0.013300 0.002862 -0.018205 Ang= -2.60 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) = -0.406666948123E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 0.007565539 -0.002624841 0.005649057 2 6 0.010022106 0.002672138 -0.001467272 3 6 -0.003052578 0.004422876 -0.017082772 4 6 -0.004990845 0.003746316 0.005419264 5 6 -0.013058636 -0.000500231 0.009072166 6 6 0.007388603 -0.004653435 -0.023106796 7 1 -0.000244502 0.000679078 0.001381822 8 1 -0.009519119 0.000067216 -0.017813220 9 1 -0.000053669 -0.000700582 -0.000094787 10 1 -0.001429369 0.001186983 0.000141587 11 1 0.000853262 -0.000061843 0.001295506 12 1 0.000067361 0.000848225 0.002251057 13 1 -0.001362308 -0.000465482 -0.001008780 14 1 -0.000403873 -0.002063712 0.002624597 15 6 0.003672267 -0.000976000 0.016434413 16 1 0.000473544 -0.000940706 -0.005150493 17 6 -0.001754754 -0.000464147 0.013511316 18 1 0.000796114 0.000537800 -0.004114045 19 6 -0.002114862 0.001115044 -0.006418179 20 6 0.004079895 -0.001568540 0.001196601 21 8 0.001363944 -0.002394267 0.007549559 22 8 0.001250325 -0.002448793 0.002358536 23 8 0.000451557 0.004586905 0.007370862 ------------------------------------------------------------------- Cartesian Forces: Max 0.023106796 RMS 0.006175655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018599173 RMS 0.002665126 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 --- -0.00780 0.00667 0.00869 0.01163 0.01594 Eigenvalues --- 0.01782 0.01828 0.02079 0.02260 0.02844 Eigenvalues --- 0.03018 0.03418 0.03514 0.03679 0.04001 Eigenvalues --- 0.04520 0.04656 0.04982 0.05565 0.06335 Eigenvalues --- 0.07092 0.07145 0.07376 0.07531 0.08280 Eigenvalues --- 0.08697 0.08910 0.09406 0.10043 0.10193 Eigenvalues --- 0.11036 0.11996 0.13622 0.14492 0.15627 Eigenvalues --- 0.15947 0.17381 0.18686 0.19271 0.24758 Eigenvalues --- 0.24916 0.25784 0.27187 0.29361 0.30385 Eigenvalues --- 0.33769 0.35132 0.35539 0.35602 0.35772 Eigenvalues --- 0.35948 0.36167 0.36174 0.36190 0.36203 Eigenvalues --- 0.36633 0.36714 0.38181 0.38622 0.44640 Eigenvalues --- 0.45898 0.88010 0.880911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D25 D22 D19 1 0.32900 0.31387 0.22620 0.22492 0.22180 R17 D80 D89 D31 D32 1 -0.18771 0.17735 -0.16817 -0.16461 -0.15771 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00456 -0.00352 0.00428 -0.00780 2 R2 0.01109 0.02189 -0.00922 0.00667 3 R3 -0.00886 0.00198 -0.00079 0.00869 4 R4 -0.00654 0.00193 -0.00514 0.01163 5 R5 -0.00250 0.01330 -0.00587 0.01594 6 R6 -0.00702 0.00559 -0.00150 0.01782 7 R7 -0.00651 -0.00039 0.00174 0.01828 8 R8 0.05714 -0.01353 -0.00370 0.02079 9 R9 -0.00425 0.00135 -0.00027 0.02260 10 R10 -0.22103 0.31387 0.00318 0.02844 11 R11 -0.03782 0.05647 0.00092 0.03018 12 R12 -0.00414 0.00651 -0.00066 0.03418 13 R13 0.05500 0.00733 0.00004 0.03514 14 R14 -0.00416 0.00663 0.00047 0.03679 15 R15 -0.00426 0.00479 -0.00025 0.04001 16 R16 -0.26792 0.32900 0.00235 0.04520 17 R17 0.34004 -0.18771 -0.00143 0.04656 18 R18 -0.00226 -0.00152 -0.00167 0.04982 19 R19 0.01039 -0.04406 0.00058 0.05565 20 R20 0.01056 0.01448 -0.00236 0.06335 21 R21 -0.00224 -0.00453 0.00178 0.07092 22 R22 0.01326 0.01532 0.00178 0.07145 23 R23 0.01177 0.00435 -0.00301 0.07376 24 R24 0.00010 0.00822 0.00408 0.07531 25 R25 0.01165 0.00301 -0.00004 0.08280 26 R26 0.00127 0.01110 -0.00321 0.08697 27 A1 -0.00963 0.00727 -0.00310 0.08910 28 A2 0.00230 -0.00958 0.00981 0.09406 29 A3 -0.00175 -0.00003 -0.00427 0.10043 30 A4 -0.00957 0.00496 0.01468 0.10193 31 A5 0.00964 0.00525 0.00472 0.11036 32 A6 0.00951 -0.00889 0.00515 0.11996 33 A7 -0.02136 0.01895 0.00099 0.13622 34 A8 0.01684 -0.01140 0.00028 0.14492 35 A9 -0.00248 -0.00539 -0.00088 0.15627 36 A10 -0.01141 -0.00149 -0.00075 0.15947 37 A11 0.01461 -0.00169 -0.00139 0.17381 38 A12 0.00480 0.00041 -0.00082 0.18686 39 A13 -0.02738 0.02926 -0.00304 0.19271 40 A14 -0.00753 0.00265 -0.00203 0.24758 41 A15 0.06781 -0.06246 -0.00163 0.24916 42 A16 -0.01268 0.00652 0.00216 0.25784 43 A17 0.10124 -0.10281 0.00311 0.27187 44 A18 -0.02406 0.04968 0.00257 0.29361 45 A19 -0.02488 0.01822 0.00043 0.30385 46 A20 0.00811 0.00957 -0.00736 0.33769 47 A21 0.01678 -0.02650 0.00011 0.35132 48 A22 -0.02974 0.01353 -0.00049 0.35539 49 A23 0.01680 -0.02758 -0.00013 0.35602 50 A24 0.01184 0.01722 -0.00142 0.35772 51 A25 -0.03758 0.03110 0.00502 0.35948 52 A26 -0.01514 0.01041 -0.00013 0.36167 53 A27 0.03154 0.01222 -0.00139 0.36174 54 A28 -0.01340 0.01311 -0.00107 0.36190 55 A29 0.09513 -0.11977 -0.00092 0.36203 56 A30 0.02212 -0.01429 0.00027 0.36633 57 A31 -0.06890 0.10430 -0.00018 0.36714 58 A32 0.08848 -0.09321 0.00211 0.38181 59 A33 -0.01954 0.03138 0.02001 0.38622 60 A34 0.09238 -0.06085 0.00464 0.44640 61 A35 -0.04206 0.04207 -0.00520 0.45898 62 A36 -0.02298 0.00336 0.00201 0.88010 63 A37 -0.00715 0.01000 -0.00284 0.88091 64 A38 0.02603 -0.03404 0.000001000.00000 65 A39 0.05358 -0.03875 0.000001000.00000 66 A40 0.08060 -0.03943 0.000001000.00000 67 A41 -0.04435 0.03927 0.000001000.00000 68 A42 -0.00915 0.00716 0.000001000.00000 69 A43 -0.01967 0.00519 0.000001000.00000 70 A44 -0.01657 0.00763 0.000001000.00000 71 A45 0.01668 -0.00655 0.000001000.00000 72 A46 -0.00015 0.00026 0.000001000.00000 73 A47 -0.07266 0.02785 0.000001000.00000 74 A48 0.00594 0.01384 0.000001000.00000 75 A49 0.08079 0.02999 0.000001000.00000 76 A50 -0.01602 0.01100 0.000001000.00000 77 A51 0.01633 -0.00899 0.000001000.00000 78 A52 -0.00077 0.00459 0.000001000.00000 79 A53 -0.01756 -0.00265 0.000001000.00000 80 D1 0.05577 -0.10330 0.000001000.00000 81 D2 0.03899 -0.10068 0.000001000.00000 82 D3 0.05313 -0.10993 0.000001000.00000 83 D4 0.03970 -0.09897 0.000001000.00000 84 D5 0.02292 -0.09635 0.000001000.00000 85 D6 0.03705 -0.10560 0.000001000.00000 86 D7 0.05157 -0.11545 0.000001000.00000 87 D8 0.03479 -0.11283 0.000001000.00000 88 D9 0.04892 -0.12208 0.000001000.00000 89 D10 0.11164 -0.07362 0.000001000.00000 90 D11 -0.04438 0.05578 0.000001000.00000 91 D12 -0.00558 0.04976 0.000001000.00000 92 D13 0.12027 -0.06915 0.000001000.00000 93 D14 -0.03575 0.06025 0.000001000.00000 94 D15 0.00305 0.05423 0.000001000.00000 95 D16 0.10942 -0.06420 0.000001000.00000 96 D17 -0.04659 0.06519 0.000001000.00000 97 D18 -0.00779 0.05917 0.000001000.00000 98 D19 -0.21271 0.22180 0.000001000.00000 99 D20 -0.04918 0.09051 0.000001000.00000 100 D21 -0.05485 0.06561 0.000001000.00000 101 D22 -0.21211 0.22492 0.000001000.00000 102 D23 -0.04857 0.09363 0.000001000.00000 103 D24 -0.05424 0.06873 0.000001000.00000 104 D25 -0.21959 0.22620 0.000001000.00000 105 D26 -0.05606 0.09490 0.000001000.00000 106 D27 -0.06173 0.07001 0.000001000.00000 107 D28 0.08038 -0.06712 0.000001000.00000 108 D29 0.05737 -0.05192 0.000001000.00000 109 D30 0.07117 -0.05451 0.000001000.00000 110 D31 0.20898 -0.16461 0.000001000.00000 111 D32 0.21057 -0.15771 0.000001000.00000 112 D33 0.03791 -0.02707 0.000001000.00000 113 D34 0.03949 -0.02017 0.000001000.00000 114 D35 0.06997 -0.03117 0.000001000.00000 115 D36 0.07156 -0.02427 0.000001000.00000 116 D37 0.01611 -0.03062 0.000001000.00000 117 D38 0.00205 -0.01512 0.000001000.00000 118 D39 0.02341 -0.02004 0.000001000.00000 119 D40 0.00640 -0.01857 0.000001000.00000 120 D41 -0.00766 -0.00307 0.000001000.00000 121 D42 0.01370 -0.00799 0.000001000.00000 122 D43 0.01295 -0.02711 0.000001000.00000 123 D44 -0.00111 -0.01161 0.000001000.00000 124 D45 0.02025 -0.01653 0.000001000.00000 125 D46 -0.02345 -0.03066 0.000001000.00000 126 D47 -0.02840 -0.01059 0.000001000.00000 127 D48 -0.02427 -0.04078 0.000001000.00000 128 D49 -0.02922 -0.02071 0.000001000.00000 129 D50 -0.12435 0.14579 0.000001000.00000 130 D51 0.03959 0.01093 0.000001000.00000 131 D52 -0.04330 0.09996 0.000001000.00000 132 D53 -0.11976 0.13054 0.000001000.00000 133 D54 0.04418 -0.00432 0.000001000.00000 134 D55 -0.03871 0.08471 0.000001000.00000 135 D56 0.01041 -0.05725 0.000001000.00000 136 D57 -0.01091 -0.03740 0.000001000.00000 137 D58 -0.01907 -0.03978 0.000001000.00000 138 D59 0.01861 -0.05971 0.000001000.00000 139 D60 -0.00272 -0.03986 0.000001000.00000 140 D61 -0.01087 -0.04224 0.000001000.00000 141 D62 0.01028 -0.04737 0.000001000.00000 142 D63 -0.01105 -0.02752 0.000001000.00000 143 D64 -0.01920 -0.02990 0.000001000.00000 144 D65 -0.11340 0.09707 0.000001000.00000 145 D66 -0.09053 0.08150 0.000001000.00000 146 D67 -0.08215 0.08223 0.000001000.00000 147 D68 -0.01250 0.03691 0.000001000.00000 148 D69 -0.08559 0.09924 0.000001000.00000 149 D70 0.08492 -0.01825 0.000001000.00000 150 D71 0.06864 -0.04038 0.000001000.00000 151 D72 -0.00445 0.02194 0.000001000.00000 152 D73 0.16606 -0.09555 0.000001000.00000 153 D74 -0.10522 0.08904 0.000001000.00000 154 D75 -0.17832 0.15136 0.000001000.00000 155 D76 -0.00781 0.03387 0.000001000.00000 156 D77 -0.02863 0.03333 0.000001000.00000 157 D78 -0.02274 -0.05692 0.000001000.00000 158 D79 -0.11641 0.12801 0.000001000.00000 159 D80 -0.18346 0.17735 0.000001000.00000 160 D81 -0.17756 0.08710 0.000001000.00000 161 D82 0.04970 -0.00270 0.000001000.00000 162 D83 -0.01735 0.04665 0.000001000.00000 163 D84 -0.01146 -0.04361 0.000001000.00000 164 D85 0.08262 -0.10098 0.000001000.00000 165 D86 0.08151 -0.06380 0.000001000.00000 166 D87 0.02560 -0.05077 0.000001000.00000 167 D88 0.02449 -0.01358 0.000001000.00000 168 D89 0.18851 -0.16817 0.000001000.00000 169 D90 0.18740 -0.13098 0.000001000.00000 170 D91 -0.03125 -0.01379 0.000001000.00000 171 D92 -0.03276 0.01602 0.000001000.00000 172 D93 0.08084 -0.00766 0.000001000.00000 173 D94 0.02646 0.03439 0.000001000.00000 174 D95 0.03233 -0.03776 0.000001000.00000 RFO step: Lambda0=1.890302125D-03 Lambda=-1.31082943D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.03955073 RMS(Int)= 0.00390300 Iteration 2 RMS(Cart)= 0.00413562 RMS(Int)= 0.00080896 Iteration 3 RMS(Cart)= 0.00001087 RMS(Int)= 0.00080888 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88188 -0.00339 0.00000 -0.01504 -0.01432 2.86756 R2 2.83486 -0.00759 0.00000 -0.03571 -0.03540 2.79946 R3 2.12700 0.00015 0.00000 0.00081 0.00081 2.12781 R4 2.11741 -0.00011 0.00000 -0.00179 -0.00179 2.11562 R5 2.83809 -0.00778 0.00000 -0.03273 -0.03305 2.80504 R6 2.13059 0.00161 0.00000 -0.00358 -0.00272 2.12786 R7 2.11899 0.00041 0.00000 0.00150 0.00150 2.12049 R8 2.61195 -0.00796 0.00000 -0.02206 -0.02194 2.59001 R9 2.08270 -0.00051 0.00000 -0.00167 -0.00167 2.08104 R10 4.24329 0.00748 0.00000 -0.02325 -0.02179 4.22150 R11 2.68424 -0.00602 0.00000 -0.02803 -0.02785 2.65640 R12 2.07955 -0.00094 0.00000 -0.00401 -0.00401 2.07554 R13 2.63055 -0.01580 0.00000 -0.05139 -0.05131 2.57924 R14 2.07864 -0.00136 0.00000 -0.00611 -0.00611 2.07254 R15 2.08214 -0.00155 0.00000 -0.00607 -0.00607 2.07607 R16 4.23965 0.00675 0.00000 -0.03903 -0.04039 4.19926 R17 3.66409 0.01860 0.00000 0.25157 0.25171 3.91580 R18 2.06110 0.00048 0.00000 0.00212 0.00212 2.06322 R19 2.62294 0.00041 0.00000 0.01110 0.01110 2.63403 R20 2.82182 -0.00009 0.00000 -0.00434 -0.00474 2.81708 R21 2.06172 0.00046 0.00000 0.00154 0.00154 2.06326 R22 2.82283 -0.00042 0.00000 -0.00407 -0.00453 2.81830 R23 2.30625 -0.00242 0.00000 -0.00243 -0.00243 2.30382 R24 2.66912 -0.00157 0.00000 -0.00154 -0.00262 2.66650 R25 2.30624 0.00193 0.00000 0.00170 0.00170 2.30794 R26 2.66395 0.00351 0.00000 0.00632 0.00610 2.67005 A1 1.95975 0.00120 0.00000 0.01351 0.01233 1.97207 A2 1.89808 -0.00042 0.00000 -0.00139 -0.00166 1.89642 A3 1.92308 0.00018 0.00000 0.00326 0.00420 1.92728 A4 1.85639 -0.00064 0.00000 0.00181 0.00219 1.85858 A5 1.94447 -0.00047 0.00000 -0.01355 -0.01331 1.93117 A6 1.87855 0.00006 0.00000 -0.00421 -0.00441 1.87414 A7 1.97145 -0.00128 0.00000 0.00233 0.00029 1.97174 A8 1.90628 -0.00041 0.00000 0.00795 0.01233 1.91861 A9 1.90770 0.00071 0.00000 0.00022 -0.00028 1.90742 A10 1.89622 0.00122 0.00000 0.00296 0.00074 1.89697 A11 1.89695 0.00025 0.00000 -0.00778 -0.00621 1.89073 A12 1.88324 -0.00048 0.00000 -0.00616 -0.00747 1.87576 A13 2.11801 -0.00090 0.00000 -0.00320 -0.00325 2.11476 A14 2.01526 0.00018 0.00000 0.00270 0.00293 2.01819 A15 1.62040 0.00305 0.00000 0.03866 0.03813 1.65853 A16 2.10456 0.00116 0.00000 0.00603 0.00566 2.11022 A17 1.64018 -0.00277 0.00000 -0.00648 -0.00670 1.63348 A18 1.73432 -0.00162 0.00000 -0.04962 -0.04872 1.68560 A19 2.07006 0.00090 0.00000 -0.00119 -0.00149 2.06857 A20 2.11148 -0.00010 0.00000 0.00113 0.00129 2.11277 A21 2.09070 -0.00071 0.00000 -0.00164 -0.00152 2.08918 A22 2.05584 0.00212 0.00000 0.00659 0.00619 2.06203 A23 2.08882 -0.00083 0.00000 0.00005 0.00029 2.08911 A24 2.12177 -0.00107 0.00000 -0.00501 -0.00491 2.11686 A25 2.04798 -0.00009 0.00000 0.01396 0.01368 2.06166 A26 2.03569 0.00029 0.00000 0.00113 0.00070 2.03639 A27 1.77692 0.00192 0.00000 -0.02504 -0.02581 1.75110 A28 2.11105 0.00062 0.00000 0.00348 0.00334 2.11439 A29 1.62125 -0.00158 0.00000 0.01465 0.01517 1.63642 A30 1.71082 -0.00211 0.00000 -0.03144 -0.03173 1.67909 A31 2.17704 -0.00172 0.00000 -0.06688 -0.06737 2.10967 A32 1.59643 -0.00037 0.00000 0.01509 0.01516 1.61159 A33 1.86903 -0.00212 0.00000 -0.02363 -0.02377 1.84526 A34 1.64526 0.00159 0.00000 0.02476 0.02502 1.67028 A35 2.21683 0.00033 0.00000 -0.00672 -0.00675 2.21008 A36 2.09904 0.00038 0.00000 0.00228 0.00281 2.10185 A37 1.87766 -0.00020 0.00000 -0.00204 -0.00278 1.87488 A38 1.87983 -0.00164 0.00000 0.01078 0.01056 1.89039 A39 1.53758 -0.00123 0.00000 -0.01453 -0.01408 1.52350 A40 1.71642 0.00224 0.00000 0.01532 0.01461 1.73103 A41 2.22661 0.00019 0.00000 -0.00823 -0.00821 2.21840 A42 1.86991 0.00038 0.00000 0.00128 0.00165 1.87156 A43 2.09167 -0.00013 0.00000 0.00300 0.00266 2.09433 A44 2.35041 0.00079 0.00000 0.00936 0.00919 2.35960 A45 1.89971 0.00074 0.00000 -0.00081 -0.00120 1.89850 A46 2.03221 -0.00146 0.00000 -0.00696 -0.00713 2.02508 A47 1.63612 -0.00235 0.00000 -0.01228 -0.01395 1.62217 A48 1.59692 0.00243 0.00000 0.01682 0.01722 1.61414 A49 1.36178 0.00355 0.00000 0.02712 0.02840 1.39018 A50 2.35118 0.00049 0.00000 0.00869 0.00893 2.36011 A51 1.89679 -0.00046 0.00000 -0.00072 -0.00053 1.89626 A52 2.03169 0.00027 0.00000 -0.00519 -0.00619 2.02550 A53 1.88026 -0.00053 0.00000 0.00159 0.00163 1.88189 D1 -0.39689 0.00094 0.00000 0.10060 0.10113 -0.29576 D2 1.71537 0.00136 0.00000 0.11150 0.11106 1.82643 D3 -2.51107 0.00096 0.00000 0.10880 0.10903 -2.40204 D4 1.65265 0.00060 0.00000 0.10998 0.11018 1.76283 D5 -2.51827 0.00102 0.00000 0.12088 0.12011 -2.39816 D6 -0.46153 0.00062 0.00000 0.11818 0.11808 -0.34345 D7 -2.57539 0.00053 0.00000 0.10593 0.10627 -2.46912 D8 -0.46313 0.00095 0.00000 0.11683 0.11620 -0.34693 D9 1.59361 0.00055 0.00000 0.11413 0.11418 1.70779 D10 0.83034 -0.00209 0.00000 -0.06332 -0.06436 0.76597 D11 -2.74571 -0.00002 0.00000 -0.01959 -0.02003 -2.76573 D12 -0.90734 -0.00129 0.00000 -0.07054 -0.07137 -0.97872 D13 -1.24387 -0.00185 0.00000 -0.07034 -0.07075 -1.31463 D14 1.46327 0.00022 0.00000 -0.02661 -0.02641 1.43685 D15 -2.98156 -0.00105 0.00000 -0.07756 -0.07776 -3.05931 D16 2.99701 -0.00129 0.00000 -0.05918 -0.05980 2.93721 D17 -0.57904 0.00077 0.00000 -0.01546 -0.01546 -0.59450 D18 1.25932 -0.00050 0.00000 -0.06641 -0.06681 1.19252 D19 -0.25351 0.00135 0.00000 -0.07627 -0.07584 -0.32935 D20 -3.07771 -0.00041 0.00000 -0.09621 -0.09561 3.10987 D21 1.42905 -0.00013 0.00000 -0.06036 -0.06056 1.36849 D22 -2.37146 0.00184 0.00000 -0.08995 -0.09224 -2.46370 D23 1.08752 0.00009 0.00000 -0.10989 -0.11200 0.97551 D24 -0.68891 0.00036 0.00000 -0.07403 -0.07696 -0.76587 D25 1.86677 0.00159 0.00000 -0.07994 -0.08036 1.78641 D26 -0.95744 -0.00016 0.00000 -0.09988 -0.10012 -1.05756 D27 -2.73386 0.00011 0.00000 -0.06403 -0.06508 -2.79894 D28 -1.74264 0.00138 0.00000 0.08650 0.08509 -1.65755 D29 0.41480 0.00033 0.00000 0.09635 0.09391 0.50871 D30 2.46849 0.00103 0.00000 0.08533 0.08288 2.55137 D31 0.54566 -0.00169 0.00000 0.00591 0.00530 0.55096 D32 -2.75475 -0.00111 0.00000 -0.00655 -0.00674 -2.76149 D33 -2.92937 -0.00005 0.00000 0.02614 0.02550 -2.90387 D34 0.05341 0.00053 0.00000 0.01368 0.01345 0.06686 D35 -1.12585 -0.00345 0.00000 -0.03522 -0.03502 -1.16087 D36 1.85692 -0.00287 0.00000 -0.04768 -0.04707 1.80986 D37 2.98044 0.00088 0.00000 0.02591 0.02553 3.00597 D38 -1.04016 0.00047 0.00000 0.01816 0.01765 -1.02251 D39 0.87737 0.00042 0.00000 0.02025 0.01859 0.89596 D40 -1.17846 0.00003 0.00000 0.02638 0.02602 -1.15244 D41 1.08412 -0.00037 0.00000 0.01863 0.01814 1.10227 D42 3.00166 -0.00043 0.00000 0.02072 0.01908 3.02074 D43 0.94901 0.00028 0.00000 0.02189 0.02241 0.97142 D44 -3.07159 -0.00013 0.00000 0.01414 0.01454 -3.05706 D45 -1.15406 -0.00018 0.00000 0.01624 0.01547 -1.13858 D46 -0.11305 0.00024 0.00000 0.03659 0.03716 -0.07589 D47 2.83606 0.00141 0.00000 0.04523 0.04575 2.88180 D48 -3.09776 -0.00039 0.00000 0.04864 0.04878 -3.04899 D49 -0.14866 0.00078 0.00000 0.05728 0.05736 -0.09129 D50 -0.58312 0.00148 0.00000 -0.00915 -0.00862 -0.59175 D51 3.01265 -0.00058 0.00000 -0.05441 -0.05450 2.95814 D52 1.24739 0.00279 0.00000 -0.02705 -0.02710 1.22029 D53 2.75480 0.00025 0.00000 -0.01858 -0.01798 2.73681 D54 0.06738 -0.00181 0.00000 -0.06385 -0.06387 0.00352 D55 -1.69788 0.00156 0.00000 -0.03649 -0.03646 -1.73434 D56 1.10199 -0.00002 0.00000 0.03690 0.03624 1.13823 D57 -2.92901 -0.00065 0.00000 0.02482 0.02423 -2.90477 D58 -0.83650 -0.00086 0.00000 0.02638 0.02537 -0.81113 D59 -0.96988 0.00016 0.00000 0.02285 0.02273 -0.94715 D60 1.28231 -0.00047 0.00000 0.01077 0.01073 1.29304 D61 -2.90837 -0.00068 0.00000 0.01233 0.01186 -2.89651 D62 -3.09600 0.00015 0.00000 0.02103 0.02119 -3.07481 D63 -0.84380 -0.00048 0.00000 0.00895 0.00918 -0.83463 D64 1.24870 -0.00069 0.00000 0.01051 0.01031 1.25901 D65 0.31786 -0.00101 0.00000 -0.10125 -0.10003 0.21783 D66 -2.03819 -0.00155 0.00000 -0.11074 -0.10955 -2.14774 D67 2.20827 -0.00101 0.00000 -0.09955 -0.09806 2.11021 D68 -0.07429 -0.00061 0.00000 -0.02176 -0.02143 -0.09572 D69 -1.84814 0.00236 0.00000 -0.00731 -0.00739 -1.85553 D70 1.75731 0.00140 0.00000 0.00036 0.00011 1.75742 D71 1.76508 -0.00277 0.00000 -0.02528 -0.02477 1.74030 D72 -0.00878 0.00020 0.00000 -0.01082 -0.01073 -0.01951 D73 -2.68651 -0.00076 0.00000 -0.00316 -0.00324 -2.68975 D74 -1.82511 -0.00151 0.00000 -0.03962 -0.03920 -1.86431 D75 2.68422 0.00146 0.00000 -0.02517 -0.02515 2.65907 D76 0.00649 0.00050 0.00000 -0.01751 -0.01766 -0.01117 D77 1.11250 0.00412 0.00000 0.05304 0.05329 1.16580 D78 -1.93217 -0.00002 0.00000 0.01551 0.01607 -1.91610 D79 -2.20422 0.00239 0.00000 0.00761 0.00841 -2.19581 D80 -0.53165 0.00356 0.00000 0.02059 0.02030 -0.51136 D81 2.70686 -0.00058 0.00000 -0.01695 -0.01692 2.68993 D82 1.34992 0.00123 0.00000 0.02345 0.02457 1.37449 D83 3.02249 0.00240 0.00000 0.03643 0.03645 3.05895 D84 -0.02218 -0.00174 0.00000 -0.00110 -0.00077 -0.02295 D85 -1.13610 -0.00173 0.00000 0.00483 0.00465 -1.13145 D86 1.95768 0.00013 0.00000 0.04873 0.04839 2.00607 D87 -3.08257 -0.00093 0.00000 -0.01317 -0.01309 -3.09566 D88 0.01120 0.00092 0.00000 0.03074 0.03065 0.04186 D89 0.48016 -0.00189 0.00000 -0.00270 -0.00281 0.47735 D90 -2.70924 -0.00003 0.00000 0.04121 0.04093 -2.66831 D91 -0.02504 -0.00200 0.00000 -0.03125 -0.03097 -0.05601 D92 3.07858 -0.00047 0.00000 0.00409 0.00381 3.08239 D93 -1.54057 0.00353 0.00000 0.02437 0.02537 -1.51520 D94 0.02896 0.00229 0.00000 0.02048 0.02011 0.04907 D95 -3.03578 -0.00101 0.00000 -0.01011 -0.00996 -3.04573 Item Value Threshold Converged? Maximum Force 0.018599 0.000450 NO RMS Force 0.002665 0.000300 NO Maximum Displacement 0.196125 0.001800 NO RMS Displacement 0.040820 0.001200 NO Predicted change in Energy=-7.041100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094473 0.831291 -0.260257 2 6 0 -1.181639 -0.670425 -0.060503 3 6 0 0.148510 -1.314769 0.076804 4 6 0 1.289090 -0.684854 -0.348346 5 6 0 1.344866 0.718248 -0.283553 6 6 0 0.225364 1.389353 0.115471 7 1 0 0.135374 -2.401408 0.255032 8 1 0 -1.790642 -0.900693 0.858195 9 1 0 -1.708055 -1.131099 -0.937892 10 1 0 -1.237785 1.058129 -1.353808 11 1 0 -1.915253 1.348091 0.298848 12 1 0 2.198248 -1.255452 -0.581103 13 1 0 2.310752 1.228669 -0.380348 14 1 0 0.258919 2.462464 0.348381 15 6 0 0.440219 -0.709516 2.207293 16 1 0 1.340937 -1.318977 2.303795 17 6 0 0.373158 0.682706 2.217083 18 1 0 1.203336 1.381296 2.339016 19 6 0 -0.991058 1.056014 2.690132 20 6 0 -0.873968 -1.223087 2.688383 21 8 0 -1.382038 -2.327212 2.808272 22 8 0 -1.595033 2.103010 2.849137 23 8 0 -1.699547 -0.122024 3.008468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517449 0.000000 3 C 2.502837 1.484361 0.000000 4 C 2.826274 2.487481 1.370573 0.000000 5 C 2.442068 2.891607 2.386270 1.405704 0.000000 6 C 1.481410 2.500662 2.705491 2.376757 1.364876 7 H 3.496911 2.197814 1.101236 2.154457 3.388982 8 H 2.176087 1.126017 2.131277 3.314676 3.708904 9 H 2.164866 1.122116 2.123717 3.087001 3.628852 10 H 1.125987 2.159557 3.098243 3.230176 2.816212 11 H 1.119536 2.177552 3.376277 3.849615 3.371093 12 H 3.911450 3.469425 2.153551 1.098328 2.170780 13 H 3.430436 3.988190 3.369475 2.169421 1.096738 14 H 2.205184 3.472375 3.788593 3.384123 2.149630 15 C 3.289098 2.788342 2.233922 2.693043 3.010184 16 H 4.138748 3.517657 2.526141 2.727389 3.293125 17 C 2.883267 3.071767 2.936182 3.048045 2.683032 18 H 3.512642 3.956686 3.674103 3.390906 2.708787 19 C 2.960741 3.253138 3.707925 4.178760 3.796501 20 C 3.600496 2.820722 2.806103 3.766993 4.186217 21 O 4.413016 3.318881 3.290674 4.449326 5.125448 22 O 3.396493 4.040897 4.733602 5.129742 4.513792 23 O 3.458249 3.160310 3.665053 4.529562 4.562007 6 7 8 9 10 6 C 0.000000 7 H 3.794397 0.000000 8 H 3.140101 2.515053 0.000000 9 H 3.346694 2.536726 1.812687 0.000000 10 H 2.099832 4.054914 3.005926 2.277467 0.000000 11 H 2.148853 4.273843 2.320652 2.778280 1.809506 12 H 3.372311 2.503554 4.255429 3.924533 4.213792 13 H 2.149535 4.279421 4.784309 4.693631 3.683589 14 H 1.098608 4.866336 3.971327 4.293853 2.666407 15 C 2.971049 2.601298 2.614069 3.832101 4.315287 16 H 3.656271 2.611986 3.474408 4.454232 5.067395 17 C 2.222153 3.663052 3.005954 4.192278 3.935395 18 H 2.429124 4.448864 4.045271 5.052371 4.438520 19 C 2.866997 4.376337 2.797146 4.296522 4.051459 20 C 3.827957 2.885898 2.072153 3.722101 4.655708 21 O 4.862898 2.971040 2.450452 3.945975 5.366959 22 O 3.360964 5.478456 3.608926 4.981348 4.345590 23 O 3.789324 4.017952 2.288733 4.073335 4.542624 11 12 13 14 15 11 H 0.000000 12 H 4.947083 0.000000 13 H 4.281902 2.494758 0.000000 14 H 2.443625 4.295094 2.502661 0.000000 15 C 3.663899 3.341236 3.735149 3.681016 0.000000 16 H 4.662171 3.010257 3.825659 4.392460 1.091810 17 C 3.059278 3.862286 3.286182 2.583144 1.393871 18 H 3.726793 4.058249 2.940171 2.454277 2.229618 19 C 2.580249 5.120109 4.512162 3.004054 2.323528 20 C 3.661299 4.486546 5.056744 4.510247 1.490735 21 O 4.482118 5.045292 6.037242 5.628926 2.509729 22 O 2.678884 6.118398 5.142879 3.133709 3.530513 23 O 3.090276 5.418716 5.421342 4.194190 2.359159 16 17 18 19 20 16 H 0.000000 17 C 2.225051 0.000000 18 H 2.704006 1.091830 0.000000 19 C 3.350826 1.491381 2.245987 0.000000 20 C 2.250090 2.325832 3.349636 2.282108 0.000000 21 O 2.947139 3.534095 4.545041 3.407791 1.221311 22 O 4.541731 2.508093 2.934615 1.219127 3.407155 23 O 3.342724 2.360082 3.336895 1.411052 1.412932 21 22 23 21 O 0.000000 22 O 4.435528 0.000000 23 O 2.236906 2.233178 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090176 -0.826374 1.381481 2 6 0 0.739861 0.649404 1.426299 3 6 0 1.254131 1.402733 0.255252 4 6 0 2.263379 0.900069 -0.523989 5 6 0 2.363530 -0.493839 -0.675626 6 6 0 1.504598 -1.282053 0.034193 7 1 0 0.997861 2.473379 0.227574 8 1 0 -0.377813 0.777250 1.475035 9 1 0 1.171955 1.104832 2.356365 10 1 0 1.966526 -1.009465 2.064369 11 1 0 0.235940 -1.442407 1.761144 12 1 0 2.880966 1.561012 -1.146939 13 1 0 2.992218 -0.909957 -1.472138 14 1 0 1.420519 -2.358238 -0.170002 15 6 0 -0.352409 0.718949 -1.138260 16 1 0 -0.022758 1.401109 -1.924412 17 6 0 -0.270090 -0.672375 -1.156075 18 1 0 0.119193 -1.298920 -1.961055 19 6 0 -1.345582 -1.190089 -0.261925 20 6 0 -1.488699 1.087474 -0.246450 21 8 0 -1.953326 2.134051 0.178284 22 8 0 -1.699429 -2.293769 0.116168 23 8 0 -2.089493 -0.098033 0.233130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2298828 0.8923466 0.6817957 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0306458740 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.009567 -0.002576 -0.013840 Ang= -1.95 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) = -0.457944407015E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007263458 -0.000093420 0.000263830 2 6 -0.002338808 0.000117087 0.000963848 3 6 -0.004605750 -0.011576887 -0.008629756 4 6 0.008975060 -0.006321736 -0.001394507 5 6 0.016467610 -0.000289653 -0.000955607 6 6 -0.008937501 0.016523710 -0.008746900 7 1 -0.000147816 -0.001376597 -0.000069217 8 1 -0.007372270 0.000341194 -0.009982195 9 1 -0.001048792 -0.000868721 -0.000651910 10 1 -0.001775732 0.001291781 -0.000557478 11 1 -0.001936866 0.000235765 0.001272641 12 1 0.001851767 -0.000656842 0.000953584 13 1 0.002849183 0.000725441 -0.000752284 14 1 -0.000749939 0.002501817 0.001417576 15 6 0.002756396 0.004903854 0.014878792 16 1 -0.000363106 -0.000796984 -0.004989699 17 6 0.000722531 -0.004341165 0.013618907 18 1 0.000536927 0.000288323 -0.003183166 19 6 -0.000507144 -0.002297413 -0.001168982 20 6 -0.001010388 -0.001050786 0.001611308 21 8 0.002839689 0.001543030 0.003901366 22 8 0.000157210 0.001446714 0.001042067 23 8 0.000901197 -0.000248513 0.001157782 ------------------------------------------------------------------- Cartesian Forces: Max 0.016523710 RMS 0.005166002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020036923 RMS 0.002772685 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 --- -0.00191 -0.00015 0.00881 0.01095 0.01574 Eigenvalues --- 0.01786 0.01824 0.02078 0.02286 0.02825 Eigenvalues --- 0.03018 0.03397 0.03511 0.03663 0.03971 Eigenvalues --- 0.04521 0.04678 0.04955 0.05504 0.06321 Eigenvalues --- 0.07007 0.07115 0.07412 0.07509 0.08392 Eigenvalues --- 0.08655 0.08913 0.09350 0.09838 0.10161 Eigenvalues --- 0.11030 0.12083 0.13449 0.14388 0.15631 Eigenvalues --- 0.15940 0.17458 0.18797 0.19351 0.24781 Eigenvalues --- 0.24917 0.25917 0.27268 0.29463 0.30372 Eigenvalues --- 0.33989 0.35134 0.35583 0.35602 0.35900 Eigenvalues --- 0.35954 0.36167 0.36181 0.36193 0.36218 Eigenvalues --- 0.36634 0.36719 0.38207 0.39936 0.44810 Eigenvalues --- 0.46158 0.88017 0.880971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R10 R16 D80 D13 D89 1 0.29329 0.29071 0.24269 -0.23151 -0.21921 D16 D10 D32 D79 D31 1 -0.21305 -0.20740 -0.17849 0.17137 -0.16383 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00232 -0.00120 0.01318 -0.00191 2 R2 0.01507 0.01307 0.00211 -0.00015 3 R3 -0.01165 0.00390 -0.00005 0.00881 4 R4 -0.00920 0.00272 -0.00249 0.01095 5 R5 -0.00110 0.00364 0.00235 0.01574 6 R6 -0.00904 0.00198 0.00076 0.01786 7 R7 -0.00928 0.00244 0.00059 0.01824 8 R8 0.06158 -0.01521 -0.00143 0.02078 9 R9 -0.00592 0.00188 0.00039 0.02286 10 R10 -0.23745 0.29329 0.00142 0.02825 11 R11 -0.03893 0.04717 0.00046 0.03018 12 R12 -0.00568 0.00572 -0.00037 0.03397 13 R13 0.05943 0.00264 -0.00001 0.03511 14 R14 -0.00563 0.00583 0.00060 0.03663 15 R15 -0.00584 0.00398 -0.00019 0.03971 16 R16 -0.28837 0.29071 0.00138 0.04521 17 R17 0.31070 0.03258 -0.00006 0.04678 18 R18 -0.00344 -0.00042 -0.00164 0.04955 19 R19 0.00847 -0.03417 0.00068 0.05504 20 R20 0.01161 0.01244 -0.00209 0.06321 21 R21 -0.00344 -0.00345 0.00461 0.07007 22 R22 0.01420 0.01233 -0.00083 0.07115 23 R23 0.01307 0.00383 0.00196 0.07412 24 R24 0.00039 0.00803 0.00177 0.07509 25 R25 0.01289 0.00277 -0.00067 0.08392 26 R26 0.00252 0.01113 -0.00147 0.08655 27 A1 -0.01001 0.02132 0.00022 0.08913 28 A2 0.00210 -0.00057 0.00654 0.09350 29 A3 -0.00194 -0.00710 0.00968 0.09838 30 A4 -0.00910 0.01922 0.00167 0.10161 31 A5 0.00980 -0.01581 0.00116 0.11030 32 A6 0.00983 -0.01785 0.00447 0.12083 33 A7 -0.02553 0.03677 0.00192 0.13449 34 A8 0.02233 0.00272 0.00003 0.14388 35 A9 -0.00321 -0.00900 -0.00023 0.15631 36 A10 -0.01462 -0.01738 -0.00140 0.15940 37 A11 0.01905 -0.01199 -0.00152 0.17458 38 A12 0.00321 -0.00313 -0.00063 0.18797 39 A13 -0.02891 0.03054 -0.00223 0.19351 40 A14 -0.00548 0.00379 0.00416 0.24781 41 A15 0.06576 -0.03411 0.00240 0.24917 42 A16 -0.01179 0.00939 -0.00055 0.25917 43 A17 0.09838 -0.10823 -0.00220 0.27268 44 A18 -0.01365 0.00073 -0.00158 0.29463 45 A19 -0.02575 0.01534 -0.00287 0.30372 46 A20 0.00864 0.00996 0.00697 0.33989 47 A21 0.01799 -0.02710 0.00030 0.35134 48 A22 -0.02960 0.02265 0.00051 0.35583 49 A23 0.01738 -0.02917 0.00004 0.35602 50 A24 0.01247 0.01273 0.00365 0.35900 51 A25 -0.03636 0.05918 -0.00350 0.35954 52 A26 -0.01220 0.00755 0.00030 0.36167 53 A27 0.03381 -0.04588 0.00116 0.36181 54 A28 -0.01228 0.00876 0.00071 0.36193 55 A29 0.09097 -0.10199 0.00293 0.36218 56 A30 0.02746 -0.04130 -0.00062 0.36634 57 A31 -0.06601 0.02640 0.00161 0.36719 58 A32 0.08790 -0.09015 -0.00265 0.38207 59 A33 -0.01361 0.02159 0.02208 0.39936 60 A34 0.09126 -0.04663 -0.00898 0.44810 61 A35 -0.04495 0.03820 0.01478 0.46158 62 A36 -0.02386 0.00636 -0.00197 0.88017 63 A37 -0.00798 0.01034 0.00164 0.88097 64 A38 0.02355 -0.02314 0.000001000.00000 65 A39 0.05960 -0.05027 0.000001000.00000 66 A40 0.07921 -0.03769 0.000001000.00000 67 A41 -0.04724 0.03724 0.000001000.00000 68 A42 -0.00883 0.00573 0.000001000.00000 69 A43 -0.02008 0.01002 0.000001000.00000 70 A44 -0.02179 0.01191 0.000001000.00000 71 A45 0.01721 -0.00641 0.000001000.00000 72 A46 0.00458 -0.00522 0.000001000.00000 73 A47 -0.07565 0.03749 0.000001000.00000 74 A48 0.00850 0.02115 0.000001000.00000 75 A49 0.08526 0.04718 0.000001000.00000 76 A50 -0.02027 0.01704 0.000001000.00000 77 A51 0.01752 -0.01032 0.000001000.00000 78 A52 0.00257 -0.00078 0.000001000.00000 79 A53 -0.01990 0.00043 0.000001000.00000 80 D1 0.04776 0.06986 0.000001000.00000 81 D2 0.02755 0.07472 0.000001000.00000 82 D3 0.04263 0.06718 0.000001000.00000 83 D4 0.03175 0.10636 0.000001000.00000 84 D5 0.01154 0.11122 0.000001000.00000 85 D6 0.02661 0.10368 0.000001000.00000 86 D7 0.04380 0.08030 0.000001000.00000 87 D8 0.02359 0.08516 0.000001000.00000 88 D9 0.03866 0.07762 0.000001000.00000 89 D10 0.11369 -0.20740 0.000001000.00000 90 D11 -0.04874 -0.00744 0.000001000.00000 91 D12 -0.00182 -0.07846 0.000001000.00000 92 D13 0.12280 -0.23151 0.000001000.00000 93 D14 -0.03963 -0.03155 0.000001000.00000 94 D15 0.00729 -0.10256 0.000001000.00000 95 D16 0.11122 -0.21305 0.000001000.00000 96 D17 -0.05121 -0.01308 0.000001000.00000 97 D18 -0.00429 -0.08410 0.000001000.00000 98 D19 -0.20658 0.10319 0.000001000.00000 99 D20 -0.03766 -0.05633 0.000001000.00000 100 D21 -0.05441 -0.04067 0.000001000.00000 101 D22 -0.20755 0.08760 0.000001000.00000 102 D23 -0.03863 -0.07192 0.000001000.00000 103 D24 -0.05538 -0.05627 0.000001000.00000 104 D25 -0.21382 0.10718 0.000001000.00000 105 D26 -0.04490 -0.05234 0.000001000.00000 106 D27 -0.06165 -0.03669 0.000001000.00000 107 D28 0.07158 0.08480 0.000001000.00000 108 D29 0.04456 0.12090 0.000001000.00000 109 D30 0.06108 0.09593 0.000001000.00000 110 D31 0.21154 -0.16383 0.000001000.00000 111 D32 0.21911 -0.17849 0.000001000.00000 112 D33 0.03460 0.00339 0.000001000.00000 113 D34 0.04217 -0.01127 0.000001000.00000 114 D35 0.07740 -0.06112 0.000001000.00000 115 D36 0.08497 -0.07578 0.000001000.00000 116 D37 0.01681 -0.01225 0.000001000.00000 117 D38 -0.00057 -0.00078 0.000001000.00000 118 D39 0.01877 -0.00099 0.000001000.00000 119 D40 0.00998 -0.00112 0.000001000.00000 120 D41 -0.00740 0.01035 0.000001000.00000 121 D42 0.01194 0.01015 0.000001000.00000 122 D43 0.01315 -0.01033 0.000001000.00000 123 D44 -0.00423 0.00114 0.000001000.00000 124 D45 0.01511 0.00094 0.000001000.00000 125 D46 -0.03286 0.01965 0.000001000.00000 126 D47 -0.03006 0.05832 0.000001000.00000 127 D48 -0.03947 0.03045 0.000001000.00000 128 D49 -0.03667 0.06913 0.000001000.00000 129 D50 -0.11874 0.15974 0.000001000.00000 130 D51 0.05160 -0.04999 0.000001000.00000 131 D52 -0.03551 0.06092 0.000001000.00000 132 D53 -0.12203 0.12501 0.000001000.00000 133 D54 0.04831 -0.08472 0.000001000.00000 134 D55 -0.03880 0.02620 0.000001000.00000 135 D56 0.00647 -0.00943 0.000001000.00000 136 D57 -0.01653 0.00651 0.000001000.00000 137 D58 -0.02434 0.00720 0.000001000.00000 138 D59 0.01553 -0.03717 0.000001000.00000 139 D60 -0.00747 -0.02123 0.000001000.00000 140 D61 -0.01528 -0.02053 0.000001000.00000 141 D62 0.00865 -0.02285 0.000001000.00000 142 D63 -0.01435 -0.00691 0.000001000.00000 143 D64 -0.02216 -0.00621 0.000001000.00000 144 D65 -0.10341 -0.07287 0.000001000.00000 145 D66 -0.07533 -0.09682 0.000001000.00000 146 D67 -0.07290 -0.09025 0.000001000.00000 147 D68 -0.01152 0.02356 0.000001000.00000 148 D69 -0.08844 0.09244 0.000001000.00000 149 D70 0.08431 -0.02637 0.000001000.00000 150 D71 0.07257 -0.06012 0.000001000.00000 151 D72 -0.00435 0.00876 0.000001000.00000 152 D73 0.16840 -0.11005 0.000001000.00000 153 D74 -0.10444 0.06333 0.000001000.00000 154 D75 -0.18136 0.13221 0.000001000.00000 155 D76 -0.00861 0.01340 0.000001000.00000 156 D77 -0.03245 0.11011 0.000001000.00000 157 D78 -0.02866 -0.02358 0.000001000.00000 158 D79 -0.11796 0.17137 0.000001000.00000 159 D80 -0.18638 0.24269 0.000001000.00000 160 D81 -0.18259 0.10900 0.000001000.00000 161 D82 0.05298 0.04706 0.000001000.00000 162 D83 -0.01545 0.11838 0.000001000.00000 163 D84 -0.01166 -0.01531 0.000001000.00000 164 D85 0.08134 -0.14027 0.000001000.00000 165 D86 0.08144 -0.04596 0.000001000.00000 166 D87 0.02644 -0.10160 0.000001000.00000 167 D88 0.02653 -0.00728 0.000001000.00000 168 D89 0.19358 -0.21921 0.000001000.00000 169 D90 0.19367 -0.12490 0.000001000.00000 170 D91 -0.03313 -0.00225 0.000001000.00000 171 D92 -0.03313 0.07176 0.000001000.00000 172 D93 0.08310 -0.04752 0.000001000.00000 173 D94 0.02767 0.01053 0.000001000.00000 174 D95 0.03166 -0.09503 0.000001000.00000 RFO step: Lambda0=1.226388845D-02 Lambda=-6.00363983D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.03459931 RMS(Int)= 0.00119344 Iteration 2 RMS(Cart)= 0.00131013 RMS(Int)= 0.00057753 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00057753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86756 0.00624 0.00000 0.01643 0.01623 2.88379 R2 2.79946 0.01033 0.00000 0.01498 0.01457 2.81403 R3 2.12781 0.00103 0.00000 0.00103 0.00103 2.12884 R4 2.11562 0.00216 0.00000 0.00352 0.00352 2.11914 R5 2.80504 0.00908 0.00000 0.01604 0.01623 2.82126 R6 2.12786 0.00118 0.00000 -0.00037 -0.00014 2.12772 R7 2.12049 0.00136 0.00000 0.00287 0.00287 2.12336 R8 2.59001 0.01104 0.00000 0.02963 0.03019 2.62020 R9 2.08104 0.00135 0.00000 0.00218 0.00218 2.08321 R10 4.22150 0.00930 0.00000 -0.14418 -0.14474 4.07676 R11 2.65640 0.00947 0.00000 -0.00958 -0.00863 2.64776 R12 2.07554 0.00167 0.00000 0.00009 0.00009 2.07563 R13 2.57924 0.02004 0.00000 0.03926 0.03959 2.61883 R14 2.07254 0.00291 0.00000 0.00257 0.00257 2.07511 R15 2.07607 0.00272 0.00000 0.00330 0.00330 2.07936 R16 4.19926 0.00985 0.00000 -0.13599 -0.13653 4.06273 R17 3.91580 0.01081 0.00000 0.14647 0.14697 4.06277 R18 2.06322 -0.00030 0.00000 0.00009 0.00009 2.06331 R19 2.63403 0.00102 0.00000 0.02078 0.01993 2.65397 R20 2.81708 0.00110 0.00000 -0.00870 -0.00887 2.80821 R21 2.06326 0.00024 0.00000 0.00290 0.00290 2.06616 R22 2.81830 0.00024 0.00000 -0.00828 -0.00801 2.81029 R23 2.30382 0.00130 0.00000 -0.00097 -0.00097 2.30285 R24 2.66650 -0.00085 0.00000 -0.00558 -0.00536 2.66115 R25 2.30794 -0.00219 0.00000 -0.00437 -0.00437 2.30357 R26 2.67005 -0.00116 0.00000 -0.01072 -0.01083 2.65922 A1 1.97207 -0.00067 0.00000 -0.01086 -0.01180 1.96028 A2 1.89642 0.00038 0.00000 0.00111 0.00103 1.89745 A3 1.92728 -0.00027 0.00000 0.00522 0.00575 1.93303 A4 1.85858 0.00025 0.00000 -0.00644 -0.00614 1.85244 A5 1.93117 0.00090 0.00000 0.00822 0.00846 1.93963 A6 1.87414 -0.00058 0.00000 0.00285 0.00272 1.87686 A7 1.97174 0.00216 0.00000 -0.01126 -0.01185 1.95989 A8 1.91861 -0.00183 0.00000 -0.00108 -0.00126 1.91735 A9 1.90742 0.00005 0.00000 0.00305 0.00307 1.91049 A10 1.89697 0.00022 0.00000 0.00995 0.01055 1.90752 A11 1.89073 -0.00060 0.00000 0.00309 0.00315 1.89389 A12 1.87576 -0.00008 0.00000 -0.00338 -0.00325 1.87252 A13 2.11476 0.00187 0.00000 -0.01489 -0.01819 2.09657 A14 2.01819 -0.00001 0.00000 -0.00145 -0.00159 2.01660 A15 1.65853 -0.00100 0.00000 0.03472 0.03534 1.69387 A16 2.11022 -0.00148 0.00000 -0.00681 -0.00686 2.10335 A17 1.63348 -0.00125 0.00000 0.05854 0.05926 1.69274 A18 1.68560 0.00105 0.00000 -0.01831 -0.01885 1.66675 A19 2.06857 -0.00060 0.00000 -0.01232 -0.01322 2.05535 A20 2.11277 0.00048 0.00000 -0.00409 -0.00372 2.10905 A21 2.08918 0.00011 0.00000 0.01771 0.01823 2.10741 A22 2.06203 -0.00229 0.00000 -0.01362 -0.01481 2.04722 A23 2.08911 0.00042 0.00000 0.01654 0.01709 2.10620 A24 2.11686 0.00186 0.00000 -0.00448 -0.00385 2.11301 A25 2.06166 0.00127 0.00000 -0.02382 -0.02588 2.03578 A26 2.03639 -0.00012 0.00000 -0.00593 -0.00661 2.02977 A27 1.75110 -0.00070 0.00000 0.00281 0.00342 1.75452 A28 2.11439 -0.00027 0.00000 -0.00381 -0.00530 2.10908 A29 1.63642 -0.00218 0.00000 0.06368 0.06413 1.70055 A30 1.67909 0.00068 0.00000 0.01708 0.01688 1.69598 A31 2.10967 -0.00103 0.00000 -0.05823 -0.05797 2.05170 A32 1.61159 -0.00232 0.00000 0.05003 0.05054 1.66213 A33 1.84526 0.00165 0.00000 -0.01504 -0.01525 1.83001 A34 1.67028 0.00025 0.00000 0.03364 0.03319 1.70347 A35 2.21008 0.00090 0.00000 -0.02551 -0.02635 2.18374 A36 2.10185 0.00018 0.00000 -0.00018 -0.00263 2.09922 A37 1.87488 -0.00078 0.00000 -0.00638 -0.00576 1.86912 A38 1.89039 0.00112 0.00000 0.01954 0.01895 1.90934 A39 1.52350 -0.00152 0.00000 0.02166 0.02247 1.54597 A40 1.73103 0.00008 0.00000 0.02983 0.02982 1.76085 A41 2.21840 0.00069 0.00000 -0.02474 -0.02589 2.19251 A42 1.87156 -0.00057 0.00000 -0.00499 -0.00529 1.86627 A43 2.09433 0.00012 0.00000 -0.00332 -0.00468 2.08964 A44 2.35960 -0.00108 0.00000 -0.00675 -0.00756 2.35204 A45 1.89850 0.00094 0.00000 0.00473 0.00457 1.90308 A46 2.02508 0.00014 0.00000 0.00182 0.00097 2.02605 A47 1.62217 0.00073 0.00000 -0.02194 -0.02180 1.60037 A48 1.61414 0.00030 0.00000 -0.00582 -0.00639 1.60775 A49 1.39018 0.00136 0.00000 -0.01763 -0.01714 1.37303 A50 2.36011 -0.00067 0.00000 -0.00811 -0.00872 2.35139 A51 1.89626 0.00076 0.00000 0.00742 0.00700 1.90326 A52 2.02550 0.00003 0.00000 -0.00189 -0.00213 2.02337 A53 1.88189 -0.00038 0.00000 -0.00089 -0.00077 1.88113 D1 -0.29576 0.00059 0.00000 0.02582 0.02561 -0.27016 D2 1.82643 0.00103 0.00000 0.03010 0.03012 1.85655 D3 -2.40204 -0.00011 0.00000 0.02717 0.02726 -2.37479 D4 1.76283 0.00074 0.00000 0.01193 0.01160 1.77443 D5 -2.39816 0.00119 0.00000 0.01621 0.01611 -2.38205 D6 -0.34345 0.00005 0.00000 0.01328 0.01325 -0.33020 D7 -2.46912 0.00011 0.00000 0.01904 0.01886 -2.45026 D8 -0.34693 0.00055 0.00000 0.02332 0.02337 -0.32355 D9 1.70779 -0.00059 0.00000 0.02040 0.02051 1.72830 D10 0.76597 -0.00194 0.00000 0.07005 0.06945 0.83542 D11 -2.76573 0.00029 0.00000 -0.01886 -0.01893 -2.78466 D12 -0.97872 0.00066 0.00000 0.00072 0.00050 -0.97822 D13 -1.31463 -0.00219 0.00000 0.07915 0.07878 -1.23584 D14 1.43685 0.00004 0.00000 -0.00976 -0.00959 1.42726 D15 -3.05931 0.00041 0.00000 0.00982 0.00984 -3.04948 D16 2.93721 -0.00210 0.00000 0.07517 0.07468 3.01189 D17 -0.59450 0.00012 0.00000 -0.01374 -0.01369 -0.60819 D18 1.19252 0.00049 0.00000 0.00583 0.00574 1.19826 D19 -0.32935 0.00026 0.00000 -0.10649 -0.10591 -0.43526 D20 3.10987 -0.00086 0.00000 -0.02167 -0.02150 3.08836 D21 1.36849 -0.00153 0.00000 -0.01830 -0.01780 1.35068 D22 -2.46370 0.00100 0.00000 -0.10471 -0.10386 -2.56756 D23 0.97551 -0.00012 0.00000 -0.01989 -0.01945 0.95606 D24 -0.76587 -0.00079 0.00000 -0.01652 -0.01575 -0.78162 D25 1.78641 0.00130 0.00000 -0.10774 -0.10748 1.67893 D26 -1.05756 0.00019 0.00000 -0.02292 -0.02307 -1.08063 D27 -2.79894 -0.00048 0.00000 -0.01955 -0.01937 -2.81832 D28 -1.65755 -0.00053 0.00000 -0.01025 -0.01007 -1.66762 D29 0.50871 0.00111 0.00000 -0.01838 -0.01869 0.49002 D30 2.55137 0.00048 0.00000 -0.01133 -0.01115 2.54022 D31 0.55096 -0.00154 0.00000 0.09231 0.09167 0.64263 D32 -2.76149 -0.00159 0.00000 0.10272 0.10219 -2.65931 D33 -2.90387 -0.00008 0.00000 0.00385 0.00380 -2.90007 D34 0.06686 -0.00013 0.00000 0.01426 0.01432 0.08118 D35 -1.16087 0.00014 0.00000 0.01735 0.01693 -1.14395 D36 1.80986 0.00008 0.00000 0.02776 0.02745 1.83730 D37 3.00597 0.00027 0.00000 0.02691 0.02695 3.03292 D38 -1.02251 0.00078 0.00000 0.01504 0.01425 -1.00826 D39 0.89596 0.00038 0.00000 0.01644 0.01579 0.91176 D40 -1.15244 0.00186 0.00000 0.02462 0.02528 -1.12716 D41 1.10227 0.00237 0.00000 0.01275 0.01258 1.11484 D42 3.02074 0.00197 0.00000 0.01415 0.01412 3.03486 D43 0.97142 0.00028 0.00000 0.02523 0.02575 0.99717 D44 -3.05706 0.00080 0.00000 0.01337 0.01305 -3.04401 D45 -1.13858 0.00040 0.00000 0.01477 0.01459 -1.12399 D46 -0.07589 0.00037 0.00000 0.01370 0.01344 -0.06245 D47 2.88180 0.00050 0.00000 0.00382 0.00373 2.88554 D48 -3.04899 0.00038 0.00000 0.00558 0.00513 -3.04386 D49 -0.09129 0.00052 0.00000 -0.00430 -0.00458 -0.09587 D50 -0.59175 0.00155 0.00000 -0.09255 -0.09188 -0.68363 D51 2.95814 -0.00084 0.00000 0.00128 0.00136 2.95950 D52 1.22029 -0.00024 0.00000 -0.05798 -0.05808 1.16221 D53 2.73681 0.00158 0.00000 -0.08480 -0.08443 2.65238 D54 0.00352 -0.00081 0.00000 0.00903 0.00881 0.01232 D55 -1.73434 -0.00021 0.00000 -0.05023 -0.05063 -1.78497 D56 1.13823 -0.00083 0.00000 0.02840 0.02894 1.16717 D57 -2.90477 -0.00045 0.00000 0.01414 0.01426 -2.89052 D58 -0.81113 -0.00057 0.00000 0.01536 0.01542 -0.79572 D59 -0.94715 -0.00147 0.00000 0.03678 0.03807 -0.90908 D60 1.29304 -0.00109 0.00000 0.02252 0.02339 1.31642 D61 -2.89651 -0.00122 0.00000 0.02374 0.02455 -2.87196 D62 -3.07481 -0.00092 0.00000 0.02742 0.02745 -3.04736 D63 -0.83463 -0.00055 0.00000 0.01315 0.01277 -0.82185 D64 1.25901 -0.00067 0.00000 0.01438 0.01393 1.27295 D65 0.21783 -0.00048 0.00000 -0.00461 -0.00512 0.21271 D66 -2.14774 0.00008 0.00000 0.00676 0.00641 -2.14133 D67 2.11021 0.00016 0.00000 0.00690 0.00651 2.11672 D68 -0.09572 0.00054 0.00000 -0.02555 -0.02578 -0.12150 D69 -1.85553 0.00132 0.00000 -0.05901 -0.05848 -1.91401 D70 1.75742 0.00084 0.00000 0.01429 0.01395 1.77136 D71 1.74030 -0.00074 0.00000 0.01618 0.01564 1.75594 D72 -0.01951 0.00005 0.00000 -0.01729 -0.01706 -0.03657 D73 -2.68975 -0.00043 0.00000 0.05601 0.05537 -2.63438 D74 -1.86431 -0.00009 0.00000 -0.05482 -0.05465 -1.91896 D75 2.65907 0.00069 0.00000 -0.08829 -0.08735 2.57171 D76 -0.01117 0.00022 0.00000 -0.01499 -0.01492 -0.02609 D77 1.16580 0.00058 0.00000 -0.03952 -0.03910 1.12670 D78 -1.91610 -0.00216 0.00000 0.01852 0.01885 -1.89725 D79 -2.19581 0.00205 0.00000 -0.08625 -0.08601 -2.28183 D80 -0.51136 0.00312 0.00000 -0.11831 -0.11827 -0.62962 D81 2.68993 0.00038 0.00000 -0.06027 -0.06032 2.62961 D82 1.37449 0.00120 0.00000 -0.01263 -0.01234 1.36215 D83 3.05895 0.00227 0.00000 -0.04469 -0.04460 3.01435 D84 -0.02295 -0.00047 0.00000 0.01335 0.01335 -0.00960 D85 -1.13145 0.00039 0.00000 0.11312 0.11260 -1.01885 D86 2.00607 0.00120 0.00000 0.04371 0.04319 2.04926 D87 -3.09566 -0.00069 0.00000 0.08131 0.08127 -3.01439 D88 0.04186 0.00012 0.00000 0.01190 0.01187 0.05372 D89 0.47735 -0.00133 0.00000 0.15525 0.15542 0.63277 D90 -2.66831 -0.00052 0.00000 0.08584 0.08601 -2.58230 D91 -0.05601 -0.00042 0.00000 -0.00353 -0.00356 -0.05957 D92 3.08239 0.00021 0.00000 -0.05799 -0.05843 3.02395 D93 -1.51520 -0.00057 0.00000 0.02511 0.02496 -1.49024 D94 0.04907 0.00053 0.00000 -0.00574 -0.00581 0.04326 D95 -3.04573 -0.00158 0.00000 0.04007 0.04026 -3.00547 Item Value Threshold Converged? Maximum Force 0.020037 0.000450 NO RMS Force 0.002773 0.000300 NO Maximum Displacement 0.174773 0.001800 NO RMS Displacement 0.034813 0.001200 NO Predicted change in Energy= 2.830295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084793 0.851325 -0.243520 2 6 0 -1.185372 -0.659550 -0.053971 3 6 0 0.151512 -1.297015 0.133836 4 6 0 1.290441 -0.686207 -0.368431 5 6 0 1.357326 0.712409 -0.317646 6 6 0 0.244821 1.384868 0.162610 7 1 0 0.137662 -2.382072 0.328056 8 1 0 -1.836062 -0.890945 0.835301 9 1 0 -1.675844 -1.118081 -0.954937 10 1 0 -1.194866 1.086224 -1.339779 11 1 0 -1.913956 1.376007 0.299379 12 1 0 2.169529 -1.280474 -0.652123 13 1 0 2.311282 1.233667 -0.472834 14 1 0 0.290023 2.460822 0.388558 15 6 0 0.432114 -0.721836 2.194052 16 1 0 1.350517 -1.295646 2.333443 17 6 0 0.347941 0.680054 2.191079 18 1 0 1.180661 1.368367 2.359139 19 6 0 -1.011138 1.033321 2.680673 20 6 0 -0.859482 -1.235837 2.719320 21 8 0 -1.362058 -2.340989 2.828911 22 8 0 -1.648134 2.068153 2.772235 23 8 0 -1.692840 -0.146810 3.035147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526037 0.000000 3 C 2.507232 1.492947 0.000000 4 C 2.832198 2.495846 1.386549 0.000000 5 C 2.447190 2.901225 2.386547 1.401135 0.000000 6 C 1.489122 2.504397 2.683660 2.380058 1.385826 7 H 3.503705 2.205322 1.102389 2.165630 3.388263 8 H 2.182605 1.125943 2.146485 3.356473 3.754698 9 H 2.175779 1.123634 2.134637 3.054399 3.599577 10 H 1.126533 2.168207 3.108715 3.203401 2.774559 11 H 1.121401 2.190704 3.382101 3.868702 3.394461 12 H 3.911795 3.463913 2.165733 1.098376 2.177873 13 H 3.425215 3.998287 3.381864 2.176908 1.098101 14 H 2.209101 3.479849 3.769007 3.387870 2.166750 15 C 3.273775 2.770153 2.157327 2.702650 3.036726 16 H 4.144992 3.540494 2.505172 2.770406 3.325749 17 C 2.830076 3.030814 2.860006 3.050585 2.704367 18 H 3.489047 3.941276 3.621516 3.416572 2.761642 19 C 2.930777 3.220939 3.642609 4.189401 3.834387 20 C 3.631175 2.851220 2.776793 3.802429 4.234744 21 O 4.439321 3.342075 3.262546 4.471806 5.159371 22 O 3.300424 3.954991 4.639422 5.107397 4.518650 23 O 3.480754 3.172235 3.625219 4.557988 4.613349 6 7 8 9 10 6 C 0.000000 7 H 3.772094 0.000000 8 H 3.156250 2.525143 0.000000 9 H 3.347032 2.555886 1.811688 0.000000 10 H 2.102156 4.072639 3.008538 2.288756 0.000000 11 H 2.163124 4.281719 2.330740 2.801870 1.813257 12 H 3.387084 2.510528 4.290562 3.860695 4.170526 13 H 2.167235 4.294137 4.840005 4.654064 3.614748 14 H 1.100352 4.845668 3.994266 4.298623 2.661121 15 C 2.932582 2.514961 2.649420 3.810070 4.290001 16 H 3.622187 2.583198 3.544361 4.472564 5.064074 17 C 2.149903 3.590499 3.012646 4.150471 3.874556 18 H 2.387637 4.390778 4.065365 5.032409 4.405080 19 C 2.835783 4.303424 2.790824 4.276450 4.024995 20 C 3.824179 2.833072 2.149927 3.765698 4.688362 21 O 4.855227 2.916354 2.510336 3.988918 5.399233 22 O 3.295497 5.382154 3.541650 4.903536 4.251857 23 O 3.788408 3.959227 2.326708 4.106632 4.572562 11 12 13 14 15 11 H 0.000000 12 H 4.963577 0.000000 13 H 4.297581 2.524508 0.000000 14 H 2.458110 4.314262 2.516623 0.000000 15 C 3.673524 3.381035 3.803622 3.661873 0.000000 16 H 4.683154 3.095903 3.898164 4.360995 1.091857 17 C 3.029696 3.904568 3.355238 2.534476 1.404418 18 H 3.717436 4.130607 3.052297 2.422785 2.226325 19 C 2.569645 5.155368 4.585108 2.997428 2.323866 20 C 3.713456 4.532497 5.132449 4.518750 1.486043 21 O 4.529810 5.070936 6.096975 5.634012 2.498751 22 O 2.581617 6.124874 5.186889 3.097186 3.527856 23 O 3.138836 5.458850 5.499512 4.211404 2.356592 16 17 18 19 20 16 H 0.000000 17 C 2.220094 0.000000 18 H 2.669546 1.093363 0.000000 19 C 3.334977 1.487144 2.240452 0.000000 20 C 2.244230 2.325413 3.327730 2.274549 0.000000 21 O 2.948947 3.529536 4.521662 3.395746 1.218997 22 O 4.527647 2.499775 2.943201 1.218616 3.397222 23 O 3.327797 2.358165 3.318095 1.408218 1.407200 21 22 23 21 O 0.000000 22 O 4.418776 0.000000 23 O 2.228536 2.230960 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101735 -0.860902 1.342925 2 6 0 0.704719 0.608725 1.449519 3 6 0 1.164755 1.406327 0.274321 4 6 0 2.257033 0.984592 -0.468368 5 6 0 2.419760 -0.393067 -0.665228 6 6 0 1.516540 -1.235872 -0.037226 7 1 0 0.860974 2.466028 0.270767 8 1 0 -0.413784 0.696825 1.544053 9 1 0 1.154298 1.051508 2.379236 10 1 0 1.999157 -1.041441 1.999520 11 1 0 0.275176 -1.523513 1.710739 12 1 0 2.882136 1.706973 -1.010440 13 1 0 3.111528 -0.771963 -1.429244 14 1 0 1.480598 -2.307878 -0.282759 15 6 0 -0.359227 0.749812 -1.104275 16 1 0 -0.068551 1.431534 -1.906094 17 6 0 -0.229389 -0.647984 -1.145468 18 1 0 0.146542 -1.227923 -1.992693 19 6 0 -1.307941 -1.208521 -0.288660 20 6 0 -1.538656 1.054015 -0.252963 21 8 0 -2.028029 2.073504 0.202131 22 8 0 -1.590811 -2.322740 0.115723 23 8 0 -2.106666 -0.153627 0.193330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2449819 0.8937020 0.6821976 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.5416516300 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 -0.012317 0.003150 -0.015330 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) = -0.444360948047E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 -0.003761573 -0.003831733 -0.000555181 2 6 0.001080974 0.003841235 -0.000319244 3 6 -0.011125286 -0.009230444 0.006814058 4 6 0.011209805 0.011061399 -0.001484957 5 6 0.014365651 -0.014286216 0.001400798 6 6 -0.011598433 0.009022631 0.004295289 7 1 -0.000269039 -0.001177937 -0.001389466 8 1 -0.004662465 0.000222546 -0.008046796 9 1 0.000066367 0.000113288 0.000272161 10 1 -0.002561086 0.000669632 0.000224845 11 1 0.000085345 -0.000863180 0.000719955 12 1 0.001392649 0.000106792 0.000940922 13 1 0.000900314 -0.000159165 -0.001700172 14 1 -0.000136825 0.001308934 0.000903846 15 6 0.005009570 -0.007676708 -0.002705304 16 1 0.000390869 -0.001497163 -0.002996001 17 6 0.004165703 0.013380888 -0.002082538 18 1 0.000817604 0.000137542 -0.000160236 19 6 -0.001135873 -0.000182578 -0.004248765 20 6 -0.000272253 -0.001514596 -0.003167921 21 8 0.000035649 -0.005384003 0.005718020 22 8 -0.001563435 0.004398143 0.003784493 23 8 -0.002434231 0.001540694 0.003782193 ------------------------------------------------------------------- Cartesian Forces: Max 0.014365651 RMS 0.005052490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016805654 RMS 0.002469600 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02947 0.00039 0.00914 0.01225 0.01653 Eigenvalues --- 0.01793 0.01860 0.02140 0.02393 0.02951 Eigenvalues --- 0.03108 0.03485 0.03604 0.03782 0.04099 Eigenvalues --- 0.04482 0.04693 0.04978 0.05631 0.06308 Eigenvalues --- 0.06806 0.07021 0.07216 0.07320 0.08259 Eigenvalues --- 0.08473 0.08867 0.09408 0.09695 0.10076 Eigenvalues --- 0.10751 0.12331 0.13298 0.14255 0.15617 Eigenvalues --- 0.15954 0.17413 0.18687 0.19452 0.24754 Eigenvalues --- 0.24909 0.25886 0.27283 0.29442 0.30390 Eigenvalues --- 0.34002 0.35135 0.35598 0.35602 0.35798 Eigenvalues --- 0.35969 0.36167 0.36181 0.36191 0.36217 Eigenvalues --- 0.36634 0.36721 0.38214 0.40142 0.44652 Eigenvalues --- 0.45956 0.87984 0.880881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D89 D80 D32 1 0.44012 0.42712 -0.19931 0.19384 -0.18856 D75 D90 D31 D79 D13 1 0.17491 -0.17365 -0.16853 0.16238 -0.15520 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00121 0.00817 -0.00279 -0.02947 2 R2 0.02034 0.00066 0.00711 0.00039 3 R3 -0.01694 0.00449 -0.00119 0.00914 4 R4 -0.01431 0.00530 -0.00074 0.01225 5 R5 0.00193 0.00151 0.00131 0.01653 6 R6 -0.01422 0.00718 0.00103 0.01793 7 R7 -0.01466 0.00446 0.00138 0.01860 8 R8 0.07043 -0.05659 -0.00076 0.02140 9 R9 -0.00912 -0.00063 -0.00206 0.02393 10 R10 -0.26651 0.42712 0.00067 0.02951 11 R11 -0.03841 0.08064 -0.00019 0.03108 12 R12 -0.00836 0.00560 0.00119 0.03485 13 R13 0.06844 -0.04419 0.00025 0.03604 14 R14 -0.00832 0.00594 0.00192 0.03782 15 R15 -0.00880 0.00140 -0.00295 0.04099 16 R16 -0.31844 0.44012 0.00166 0.04482 17 R17 0.25129 -0.09019 -0.00193 0.04693 18 R18 -0.00568 -0.00433 -0.00076 0.04978 19 R19 0.00179 -0.08370 0.00025 0.05631 20 R20 0.01628 -0.00404 -0.00014 0.06308 21 R21 -0.00592 -0.00800 0.00048 0.06806 22 R22 0.01851 -0.00241 0.00081 0.07021 23 R23 0.01590 -0.00240 0.00138 0.07216 24 R24 0.00367 -0.00177 0.00185 0.07320 25 R25 0.01575 -0.00645 -0.00015 0.08259 26 R26 0.00548 -0.00485 -0.00217 0.08473 27 A1 -0.01237 0.01952 -0.00690 0.08867 28 A2 0.00336 -0.00130 -0.00289 0.09408 29 A3 -0.00371 -0.00110 0.00614 0.09695 30 A4 -0.00862 0.00314 0.00037 0.10076 31 A5 0.01164 -0.01097 0.00253 0.10751 32 A6 0.01043 -0.01025 -0.00313 0.12331 33 A7 -0.03051 0.02830 -0.00561 0.13298 34 A8 0.02185 0.00297 -0.00490 0.14255 35 A9 -0.00334 -0.00668 0.00030 0.15617 36 A10 -0.01515 -0.01254 0.00241 0.15954 37 A11 0.02432 -0.01283 0.00078 0.17413 38 A12 0.00436 -0.00067 0.00050 0.18687 39 A13 -0.03972 0.04345 -0.00088 0.19452 40 A14 -0.00550 0.00438 0.00019 0.24754 41 A15 0.06245 -0.06677 0.00150 0.24909 42 A16 -0.01824 0.01229 -0.00319 0.25886 43 A17 0.09548 -0.08284 0.00170 0.27283 44 A18 0.00462 -0.00490 -0.00326 0.29442 45 A19 -0.02919 0.02092 0.00455 0.30390 46 A20 0.01156 0.00697 0.00248 0.34002 47 A21 0.01985 -0.03034 -0.00029 0.35135 48 A22 -0.03198 0.02199 -0.00038 0.35598 49 A23 0.01907 -0.03179 -0.00038 0.35602 50 A24 0.01566 0.01038 -0.00242 0.35798 51 A25 -0.04461 0.05756 -0.00154 0.35969 52 A26 -0.01563 0.01038 0.00003 0.36167 53 A27 0.04366 -0.04364 0.00051 0.36181 54 A28 -0.02086 0.01572 0.00037 0.36191 55 A29 0.08353 -0.09141 0.00029 0.36217 56 A30 0.03852 -0.03599 0.00012 0.36634 57 A31 -0.05469 0.08568 0.00031 0.36721 58 A32 0.08705 -0.08913 -0.00093 0.38214 59 A33 -0.00167 0.00950 0.00392 0.40142 60 A34 0.08731 -0.06463 -0.01986 0.44652 61 A35 -0.05372 0.04987 0.01595 0.45956 62 A36 -0.03228 0.01490 0.00679 0.87984 63 A37 -0.00695 0.01362 0.00359 0.88088 64 A38 0.01680 -0.01796 0.000001000.00000 65 A39 0.07216 -0.07107 0.000001000.00000 66 A40 0.07907 -0.05629 0.000001000.00000 67 A41 -0.05622 0.05229 0.000001000.00000 68 A42 -0.00923 0.01121 0.000001000.00000 69 A43 -0.02656 0.01647 0.000001000.00000 70 A44 -0.03147 0.01137 0.000001000.00000 71 A45 0.01944 -0.00720 0.000001000.00000 72 A46 0.01234 -0.00274 0.000001000.00000 73 A47 -0.07462 0.04761 0.000001000.00000 74 A48 0.00800 -0.01266 0.000001000.00000 75 A49 0.09278 0.01458 0.000001000.00000 76 A50 -0.03047 0.01724 0.000001000.00000 77 A51 0.01902 -0.00755 0.000001000.00000 78 A52 0.01175 -0.00401 0.000001000.00000 79 A53 -0.02457 -0.00935 0.000001000.00000 80 D1 0.02883 -0.00481 0.000001000.00000 81 D2 0.00419 0.00052 0.000001000.00000 82 D3 0.02033 -0.00251 0.000001000.00000 83 D4 0.01304 0.00977 0.000001000.00000 84 D5 -0.01161 0.01510 0.000001000.00000 85 D6 0.00453 0.01207 0.000001000.00000 86 D7 0.02562 -0.00415 0.000001000.00000 87 D8 0.00098 0.00117 0.000001000.00000 88 D9 0.01712 -0.00185 0.000001000.00000 89 D10 0.11839 -0.14399 0.000001000.00000 90 D11 -0.05309 0.03123 0.000001000.00000 91 D12 0.01080 -0.03134 0.000001000.00000 92 D13 0.12656 -0.15520 0.000001000.00000 93 D14 -0.04492 0.02003 0.000001000.00000 94 D15 0.01897 -0.04255 0.000001000.00000 95 D16 0.11310 -0.13913 0.000001000.00000 96 D17 -0.05838 0.03609 0.000001000.00000 97 D18 0.00551 -0.02648 0.000001000.00000 98 D19 -0.19043 0.15392 0.000001000.00000 99 D20 -0.01307 -0.01296 0.000001000.00000 100 D21 -0.04871 0.02541 0.000001000.00000 101 D22 -0.18707 0.13997 0.000001000.00000 102 D23 -0.00971 -0.02690 0.000001000.00000 103 D24 -0.04535 0.01147 0.000001000.00000 104 D25 -0.19755 0.15487 0.000001000.00000 105 D26 -0.02018 -0.01201 0.000001000.00000 106 D27 -0.05582 0.02637 0.000001000.00000 107 D28 0.06164 0.03087 0.000001000.00000 108 D29 0.02779 0.05990 0.000001000.00000 109 D30 0.05098 0.03763 0.000001000.00000 110 D31 0.21556 -0.16853 0.000001000.00000 111 D32 0.23277 -0.18856 0.000001000.00000 112 D33 0.03178 0.00544 0.000001000.00000 113 D34 0.04899 -0.01459 0.000001000.00000 114 D35 0.09241 -0.04905 0.000001000.00000 115 D36 0.10962 -0.06908 0.000001000.00000 116 D37 0.01717 -0.03302 0.000001000.00000 117 D38 -0.00586 -0.01245 0.000001000.00000 118 D39 0.01525 -0.01711 0.000001000.00000 119 D40 0.01104 -0.02120 0.000001000.00000 120 D41 -0.01199 -0.00063 0.000001000.00000 121 D42 0.00912 -0.00528 0.000001000.00000 122 D43 0.01132 -0.02524 0.000001000.00000 123 D44 -0.01171 -0.00468 0.000001000.00000 124 D45 0.00940 -0.00933 0.000001000.00000 125 D46 -0.05176 0.00519 0.000001000.00000 126 D47 -0.03451 0.00992 0.000001000.00000 127 D48 -0.06816 0.02161 0.000001000.00000 128 D49 -0.05091 0.02634 0.000001000.00000 129 D50 -0.10175 0.14430 0.000001000.00000 130 D51 0.07692 -0.03859 0.000001000.00000 131 D52 -0.01718 0.05895 0.000001000.00000 132 D53 -0.11945 0.14450 0.000001000.00000 133 D54 0.05922 -0.03840 0.000001000.00000 134 D55 -0.03487 0.05914 0.000001000.00000 135 D56 -0.00205 -0.01514 0.000001000.00000 136 D57 -0.02848 0.00720 0.000001000.00000 137 D58 -0.03410 0.00461 0.000001000.00000 138 D59 0.00992 -0.03844 0.000001000.00000 139 D60 -0.01651 -0.01611 0.000001000.00000 140 D61 -0.02212 -0.01869 0.000001000.00000 141 D62 0.00304 -0.02501 0.000001000.00000 142 D63 -0.02339 -0.00267 0.000001000.00000 143 D64 -0.02900 -0.00526 0.000001000.00000 144 D65 -0.08943 0.00390 0.000001000.00000 145 D66 -0.05339 -0.01629 0.000001000.00000 146 D67 -0.05849 -0.01397 0.000001000.00000 147 D68 -0.00868 0.02971 0.000001000.00000 148 D69 -0.08942 0.11201 0.000001000.00000 149 D70 0.08504 -0.03744 0.000001000.00000 150 D71 0.07805 -0.05526 0.000001000.00000 151 D72 -0.00269 0.02704 0.000001000.00000 152 D73 0.17176 -0.12241 0.000001000.00000 153 D74 -0.10180 0.09262 0.000001000.00000 154 D75 -0.18254 0.17491 0.000001000.00000 155 D76 -0.00809 0.02546 0.000001000.00000 156 D77 -0.03751 0.05199 0.000001000.00000 157 D78 -0.04273 -0.01169 0.000001000.00000 158 D79 -0.12027 0.16238 0.000001000.00000 159 D80 -0.18667 0.19384 0.000001000.00000 160 D81 -0.19190 0.13016 0.000001000.00000 161 D82 0.05751 0.01028 0.000001000.00000 162 D83 -0.00890 0.04174 0.000001000.00000 163 D84 -0.01412 -0.02194 0.000001000.00000 164 D85 0.07040 -0.08653 0.000001000.00000 165 D86 0.07717 -0.06087 0.000001000.00000 166 D87 0.02181 -0.04694 0.000001000.00000 167 D88 0.02858 -0.02128 0.000001000.00000 168 D89 0.19545 -0.19931 0.000001000.00000 169 D90 0.20221 -0.17365 0.000001000.00000 170 D91 -0.03663 0.00820 0.000001000.00000 171 D92 -0.03346 0.02920 0.000001000.00000 172 D93 0.08313 -0.04992 0.000001000.00000 173 D94 0.03128 0.00823 0.000001000.00000 174 D95 0.03051 -0.04372 0.000001000.00000 RFO step: Lambda0=2.622901643D-04 Lambda=-9.35200753D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.05095262 RMS(Int)= 0.00338577 Iteration 2 RMS(Cart)= 0.00323186 RMS(Int)= 0.00106867 Iteration 3 RMS(Cart)= 0.00000824 RMS(Int)= 0.00106863 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88379 0.00023 0.00000 0.01056 0.01177 2.89557 R2 2.81403 0.00609 0.00000 0.03675 0.03748 2.85151 R3 2.12884 0.00017 0.00000 0.00358 0.00358 2.13242 R4 2.11914 -0.00012 0.00000 0.00422 0.00422 2.12337 R5 2.82126 0.00366 0.00000 0.02140 0.02081 2.84207 R6 2.12772 -0.00006 0.00000 -0.00134 -0.00033 2.12740 R7 2.12336 -0.00029 0.00000 0.00340 0.00340 2.12676 R8 2.62020 0.01307 0.00000 0.04445 0.04439 2.66458 R9 2.08321 0.00092 0.00000 0.00536 0.00536 2.08858 R10 4.07676 -0.00429 0.00000 -0.01017 -0.00870 4.06806 R11 2.64776 -0.00532 0.00000 0.00694 0.00668 2.65444 R12 2.07563 0.00081 0.00000 0.00476 0.00476 2.08039 R13 2.61883 0.01681 0.00000 0.07352 0.07336 2.69219 R14 2.07511 0.00095 0.00000 0.00745 0.00745 2.08255 R15 2.07936 0.00146 0.00000 0.00842 0.00842 2.08778 R16 4.06273 -0.00450 0.00000 -0.01705 -0.01822 4.04451 R17 4.06277 0.00704 0.00000 0.23817 0.23821 4.30098 R18 2.06331 0.00073 0.00000 0.00209 0.00209 2.06540 R19 2.65397 0.01141 0.00000 0.02616 0.02648 2.68045 R20 2.80821 0.00389 0.00000 0.01073 0.01077 2.81898 R21 2.06616 0.00068 0.00000 0.00320 0.00320 2.06936 R22 2.81029 0.00396 0.00000 0.01008 0.00939 2.81969 R23 2.30285 0.00484 0.00000 0.00580 0.00580 2.30865 R24 2.66115 0.00335 0.00000 0.00613 0.00451 2.66566 R25 2.30357 0.00538 0.00000 0.00304 0.00304 2.30661 R26 2.65922 0.00495 0.00000 0.00784 0.00749 2.66671 A1 1.96028 0.00014 0.00000 0.00951 0.00701 1.96729 A2 1.89745 -0.00070 0.00000 0.00213 0.00209 1.89954 A3 1.93303 -0.00007 0.00000 -0.00764 -0.00643 1.92660 A4 1.85244 0.00089 0.00000 0.01868 0.01941 1.87185 A5 1.93963 0.00014 0.00000 -0.00705 -0.00638 1.93325 A6 1.87686 -0.00042 0.00000 -0.01545 -0.01578 1.86108 A7 1.95989 0.00162 0.00000 0.02276 0.01997 1.97986 A8 1.91735 -0.00089 0.00000 0.00197 0.00710 1.92445 A9 1.91049 -0.00056 0.00000 -0.00507 -0.00540 1.90509 A10 1.90752 -0.00011 0.00000 -0.00729 -0.01014 1.89737 A11 1.89389 -0.00009 0.00000 -0.00467 -0.00260 1.89129 A12 1.87252 -0.00003 0.00000 -0.00922 -0.01069 1.86183 A13 2.09657 0.00053 0.00000 0.00624 0.00675 2.10332 A14 2.01660 0.00022 0.00000 0.00265 0.00241 2.01901 A15 1.69387 0.00147 0.00000 0.02629 0.02437 1.71825 A16 2.10335 -0.00038 0.00000 0.00018 -0.00035 2.10300 A17 1.69274 -0.00350 0.00000 -0.04404 -0.04357 1.64917 A18 1.66675 0.00122 0.00000 -0.00396 -0.00276 1.66399 A19 2.05535 0.00038 0.00000 -0.00154 -0.00184 2.05351 A20 2.10905 0.00044 0.00000 0.00439 0.00459 2.11364 A21 2.10741 -0.00072 0.00000 -0.00213 -0.00195 2.10546 A22 2.04722 -0.00040 0.00000 0.00728 0.00647 2.05369 A23 2.10620 -0.00043 0.00000 -0.00512 -0.00515 2.10105 A24 2.11301 0.00108 0.00000 0.00594 0.00579 2.11880 A25 2.03578 0.00007 0.00000 0.02920 0.02756 2.06334 A26 2.02977 0.00062 0.00000 0.00138 0.00133 2.03111 A27 1.75452 0.00154 0.00000 -0.03096 -0.03161 1.72291 A28 2.10908 0.00019 0.00000 0.00484 0.00363 2.11271 A29 1.70055 -0.00267 0.00000 -0.02913 -0.02782 1.67273 A30 1.69598 -0.00060 0.00000 -0.01288 -0.01317 1.68280 A31 2.05170 -0.00184 0.00000 -0.07208 -0.07290 1.97879 A32 1.66213 -0.00161 0.00000 -0.02229 -0.02206 1.64007 A33 1.83001 0.00145 0.00000 0.01370 0.01352 1.84352 A34 1.70347 0.00036 0.00000 0.01084 0.01089 1.71436 A35 2.18374 0.00091 0.00000 -0.00159 -0.00153 2.18221 A36 2.09922 0.00007 0.00000 0.00420 0.00512 2.10435 A37 1.86912 -0.00100 0.00000 -0.00195 -0.00297 1.86615 A38 1.90934 -0.00154 0.00000 -0.00007 -0.00045 1.90889 A39 1.54597 0.00051 0.00000 0.00014 0.00079 1.54676 A40 1.76085 0.00146 0.00000 0.01061 0.00968 1.77053 A41 2.19251 0.00069 0.00000 -0.00551 -0.00545 2.18706 A42 1.86627 -0.00060 0.00000 -0.00352 -0.00267 1.86360 A43 2.08964 -0.00028 0.00000 0.00403 0.00329 2.09293 A44 2.35204 0.00053 0.00000 0.00459 0.00339 2.35543 A45 1.90308 0.00000 0.00000 0.00073 0.00006 1.90313 A46 2.02605 -0.00044 0.00000 -0.00034 -0.00153 2.02452 A47 1.60037 -0.00070 0.00000 -0.00193 -0.00423 1.59613 A48 1.60775 0.00163 0.00000 0.04069 0.04166 1.64941 A49 1.37303 0.00179 0.00000 0.04806 0.04898 1.42201 A50 2.35139 -0.00011 0.00000 0.00738 0.00629 2.35767 A51 1.90326 -0.00017 0.00000 -0.00068 -0.00081 1.90245 A52 2.02337 0.00056 0.00000 0.00270 -0.00036 2.02301 A53 1.88113 0.00172 0.00000 0.00433 0.00515 1.88628 D1 -0.27016 0.00039 0.00000 0.12080 0.12151 -0.14865 D2 1.85655 0.00072 0.00000 0.12836 0.12746 1.98401 D3 -2.37479 -0.00017 0.00000 0.11532 0.11543 -2.25935 D4 1.77443 0.00112 0.00000 0.15079 0.15119 1.92562 D5 -2.38205 0.00145 0.00000 0.15836 0.15714 -2.22491 D6 -0.33020 0.00056 0.00000 0.14531 0.14511 -0.18508 D7 -2.45026 0.00015 0.00000 0.12880 0.12958 -2.32068 D8 -0.32355 0.00048 0.00000 0.13636 0.13553 -0.18802 D9 1.72830 -0.00041 0.00000 0.12332 0.12350 1.85180 D10 0.83542 -0.00227 0.00000 -0.12440 -0.12534 0.71008 D11 -2.78466 -0.00041 0.00000 -0.05073 -0.05093 -2.83559 D12 -0.97822 -0.00006 0.00000 -0.08233 -0.08295 -1.06116 D13 -1.23584 -0.00206 0.00000 -0.14396 -0.14441 -1.38026 D14 1.42726 -0.00020 0.00000 -0.07029 -0.07000 1.35726 D15 -3.04948 0.00015 0.00000 -0.10189 -0.10202 3.13168 D16 3.01189 -0.00215 0.00000 -0.13271 -0.13343 2.87846 D17 -0.60819 -0.00029 0.00000 -0.05904 -0.05902 -0.66721 D18 1.19826 0.00006 0.00000 -0.09063 -0.09104 1.10721 D19 -0.43526 0.00121 0.00000 -0.06015 -0.05999 -0.49525 D20 3.08836 0.00028 0.00000 -0.08499 -0.08491 3.00345 D21 1.35068 -0.00188 0.00000 -0.09437 -0.09475 1.25593 D22 -2.56756 0.00133 0.00000 -0.07281 -0.07532 -2.64288 D23 0.95606 0.00041 0.00000 -0.09765 -0.10025 0.85582 D24 -0.78162 -0.00176 0.00000 -0.10702 -0.11009 -0.89170 D25 1.67893 0.00148 0.00000 -0.05517 -0.05572 1.62321 D26 -1.08063 0.00056 0.00000 -0.08001 -0.08064 -1.16128 D27 -2.81832 -0.00161 0.00000 -0.08938 -0.09049 -2.90880 D28 -1.66762 -0.00133 0.00000 0.08567 0.08420 -1.58342 D29 0.49002 0.00003 0.00000 0.11060 0.10714 0.59716 D30 2.54022 -0.00015 0.00000 0.09605 0.09301 2.63323 D31 0.64263 -0.00177 0.00000 -0.02510 -0.02648 0.61615 D32 -2.65931 -0.00108 0.00000 -0.02026 -0.02097 -2.68027 D33 -2.90007 -0.00066 0.00000 0.00161 0.00036 -2.89972 D34 0.08118 0.00003 0.00000 0.00645 0.00587 0.08704 D35 -1.14395 -0.00148 0.00000 -0.03045 -0.02978 -1.17373 D36 1.83730 -0.00079 0.00000 -0.02561 -0.02427 1.81303 D37 3.03292 0.00064 0.00000 0.02687 0.02667 3.05959 D38 -1.00826 0.00143 0.00000 0.02046 0.02025 -0.98801 D39 0.91176 0.00084 0.00000 0.02525 0.02414 0.93590 D40 -1.12716 0.00073 0.00000 0.02937 0.02886 -1.09830 D41 1.11484 0.00153 0.00000 0.02296 0.02244 1.13729 D42 3.03486 0.00093 0.00000 0.02775 0.02634 3.06120 D43 0.99717 -0.00007 0.00000 0.02043 0.02049 1.01765 D44 -3.04401 0.00073 0.00000 0.01402 0.01407 -3.02994 D45 -1.12399 0.00014 0.00000 0.01881 0.01796 -1.10603 D46 -0.06245 0.00026 0.00000 0.03055 0.03126 -0.03119 D47 2.88554 0.00186 0.00000 0.07752 0.07819 2.96372 D48 -3.04386 -0.00053 0.00000 0.02508 0.02514 -3.01871 D49 -0.09587 0.00107 0.00000 0.07205 0.07207 -0.02380 D50 -0.68363 0.00217 0.00000 0.04060 0.04197 -0.64166 D51 2.95950 0.00009 0.00000 -0.03606 -0.03585 2.92366 D52 1.16221 0.00247 0.00000 -0.00324 -0.00329 1.15892 D53 2.65238 0.00074 0.00000 -0.00526 -0.00418 2.64819 D54 0.01232 -0.00134 0.00000 -0.08193 -0.08200 -0.06967 D55 -1.78497 0.00105 0.00000 -0.04911 -0.04944 -1.83441 D56 1.16717 -0.00173 0.00000 0.01451 0.01363 1.18080 D57 -2.89052 -0.00113 0.00000 0.00856 0.00793 -2.88258 D58 -0.79572 -0.00119 0.00000 0.01358 0.01230 -0.78341 D59 -0.90908 -0.00143 0.00000 0.00000 -0.00056 -0.90964 D60 1.31642 -0.00084 0.00000 -0.00595 -0.00626 1.31016 D61 -2.87196 -0.00089 0.00000 -0.00093 -0.00189 -2.87385 D62 -3.04736 -0.00087 0.00000 0.00479 0.00448 -3.04287 D63 -0.82185 -0.00027 0.00000 -0.00116 -0.00121 -0.82307 D64 1.27295 -0.00033 0.00000 0.00386 0.00316 1.27610 D65 0.21271 -0.00083 0.00000 -0.10684 -0.10553 0.10718 D66 -2.14133 -0.00078 0.00000 -0.11729 -0.11544 -2.25677 D67 2.11672 -0.00092 0.00000 -0.10898 -0.10714 2.00958 D68 -0.12150 0.00003 0.00000 -0.00529 -0.00487 -0.12637 D69 -1.91401 0.00025 0.00000 -0.00254 -0.00272 -1.91673 D70 1.77136 0.00075 0.00000 0.00519 0.00477 1.77614 D71 1.75594 -0.00045 0.00000 -0.02428 -0.02371 1.73223 D72 -0.03657 -0.00024 0.00000 -0.02153 -0.02156 -0.05813 D73 -2.63438 0.00027 0.00000 -0.01380 -0.01406 -2.64845 D74 -1.91896 -0.00056 0.00000 -0.02172 -0.02098 -1.93994 D75 2.57171 -0.00035 0.00000 -0.01897 -0.01883 2.55289 D76 -0.02609 0.00016 0.00000 -0.01125 -0.01133 -0.03743 D77 1.12670 0.00122 0.00000 0.09012 0.09036 1.21706 D78 -1.89725 -0.00203 0.00000 -0.01646 -0.01574 -1.91300 D79 -2.28183 0.00130 0.00000 0.05242 0.05278 -2.22905 D80 -0.62962 0.00289 0.00000 0.10876 0.10849 -0.52114 D81 2.62961 -0.00036 0.00000 0.00218 0.00238 2.63199 D82 1.36215 0.00108 0.00000 0.05200 0.05247 1.41462 D83 3.01435 0.00267 0.00000 0.10835 0.10818 3.12253 D84 -0.00960 -0.00059 0.00000 0.00177 0.00207 -0.00753 D85 -1.01885 -0.00267 0.00000 -0.07007 -0.07035 -1.08921 D86 2.04926 -0.00097 0.00000 0.02046 0.01979 2.06905 D87 -3.01439 -0.00138 0.00000 -0.07323 -0.07300 -3.08739 D88 0.05372 0.00032 0.00000 0.01730 0.01715 0.07087 D89 0.63277 -0.00128 0.00000 -0.06270 -0.06288 0.56989 D90 -2.58230 0.00042 0.00000 0.02783 0.02726 -2.55504 D91 -0.05957 -0.00077 0.00000 -0.01641 -0.01615 -0.07572 D92 3.02395 0.00061 0.00000 0.05535 0.05504 3.07899 D93 -1.49024 0.00092 0.00000 -0.00579 -0.00388 -1.49412 D94 0.04326 0.00084 0.00000 0.00924 0.00889 0.05215 D95 -3.00547 -0.00169 0.00000 -0.07531 -0.07492 -3.08039 Item Value Threshold Converged? Maximum Force 0.016806 0.000450 NO RMS Force 0.002470 0.000300 NO Maximum Displacement 0.239975 0.001800 NO RMS Displacement 0.051747 0.001200 NO Predicted change in Energy=-7.159469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115267 0.857208 -0.219724 2 6 0 -1.190751 -0.669769 -0.117325 3 6 0 0.143961 -1.319906 0.123011 4 6 0 1.329917 -0.711017 -0.336300 5 6 0 1.395584 0.691845 -0.308681 6 6 0 0.245037 1.399159 0.144704 7 1 0 0.116991 -2.403594 0.338459 8 1 0 -1.893195 -0.970851 0.709280 9 1 0 -1.619667 -1.083134 -1.072187 10 1 0 -1.321856 1.161460 -1.286543 11 1 0 -1.915184 1.331799 0.410717 12 1 0 2.224386 -1.310034 -0.566671 13 1 0 2.350644 1.208897 -0.495792 14 1 0 0.296099 2.476506 0.384110 15 6 0 0.426080 -0.715689 2.169850 16 1 0 1.348649 -1.288964 2.291485 17 6 0 0.341922 0.700237 2.165307 18 1 0 1.179951 1.384639 2.333976 19 6 0 -1.018861 1.052409 2.665953 20 6 0 -0.862365 -1.225479 2.722399 21 8 0 -1.335399 -2.330777 2.933194 22 8 0 -1.638664 2.093639 2.821524 23 8 0 -1.688727 -0.128825 3.047754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532267 0.000000 3 C 2.538296 1.503959 0.000000 4 C 2.907206 2.530497 1.410037 0.000000 5 C 2.517863 2.929119 2.408332 1.404670 0.000000 6 C 1.508955 2.531918 2.721029 2.420986 1.424644 7 H 3.530278 2.219026 1.105226 2.188906 3.411061 8 H 2.193177 1.125769 2.148384 3.398412 3.823202 9 H 2.178541 1.125433 2.143582 3.062686 3.581234 10 H 1.128428 2.176617 3.208214 3.382459 2.925959 11 H 1.123637 2.193150 3.369628 3.906637 3.447936 12 H 3.996322 3.503570 2.191786 1.100893 2.181969 13 H 3.494631 4.026674 3.412801 2.180227 1.102040 14 H 2.231299 3.515851 3.808420 3.427546 2.207678 15 C 3.249589 2.801325 2.152723 2.664157 3.010682 16 H 4.121057 3.554479 2.480829 2.690656 3.269047 17 C 2.799360 3.071875 2.879434 3.037402 2.689032 18 H 3.473844 3.981167 3.643652 3.397740 2.740455 19 C 2.893879 3.277512 3.666959 4.199995 3.848116 20 C 3.613535 2.912161 2.788983 3.798212 4.238149 21 O 4.489165 3.476426 3.332790 4.518531 5.206176 22 O 3.324439 4.058803 4.702340 5.162404 4.579287 23 O 3.460858 3.249359 3.651238 4.571978 4.631645 6 7 8 9 10 6 C 0.000000 7 H 3.809838 0.000000 8 H 3.241563 2.496219 0.000000 9 H 3.334625 2.597983 1.805838 0.000000 10 H 2.135444 4.173790 2.975986 2.274389 0.000000 11 H 2.177580 4.253013 2.322030 2.849252 1.806030 12 H 3.429811 2.540914 4.324069 3.883783 4.382046 13 H 2.209076 4.328426 4.920740 4.620499 3.756966 14 H 1.104808 4.883599 4.096708 4.296743 2.671742 15 C 2.933697 2.509691 2.752710 3.851091 4.304140 16 H 3.612843 2.563921 3.621343 4.490830 5.092982 17 C 2.140261 3.608564 3.147745 4.184449 3.859554 18 H 2.380585 4.411652 4.199071 5.052693 4.406472 19 C 2.841544 4.318721 2.947306 4.346862 3.965593 20 C 3.841819 2.833772 2.275982 3.872034 4.688307 21 O 4.917914 2.974455 2.665769 4.204818 5.477416 22 O 3.346042 5.428907 3.730611 5.025259 4.224398 23 O 3.808134 3.971835 2.493848 4.229585 4.537132 11 12 13 14 15 11 H 0.000000 12 H 5.007056 0.000000 13 H 4.362815 2.523089 0.000000 14 H 2.490148 4.354327 2.569478 0.000000 15 C 3.573273 3.328016 3.809675 3.660038 0.000000 16 H 4.588932 2.989383 3.874560 4.350254 1.092965 17 C 2.927796 3.879247 3.372706 2.515929 1.418432 18 H 3.644390 4.094613 3.067408 2.403195 2.237551 19 C 2.442856 5.152635 4.623276 2.993990 2.336696 20 C 3.604437 4.511448 5.158136 4.529274 1.491740 21 O 4.484808 5.095393 6.154198 5.680632 2.508787 22 O 2.543394 6.163441 5.263263 3.135423 3.546854 23 O 3.023024 5.456352 5.537395 4.221645 2.363797 16 17 18 19 20 16 H 0.000000 17 C 2.233012 0.000000 18 H 2.679257 1.095056 0.000000 19 C 3.350725 1.492113 2.248412 0.000000 20 C 2.253509 2.338598 3.336861 2.283955 0.000000 21 O 2.949793 3.548253 4.526628 3.408455 1.220607 22 O 4.543895 2.508966 2.947028 1.221686 3.410133 23 O 3.338191 2.364232 3.321049 1.410606 1.411162 21 22 23 21 O 0.000000 22 O 4.436203 0.000000 23 O 2.233060 2.234510 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056961 -0.902042 1.351678 2 6 0 0.774902 0.596786 1.499330 3 6 0 1.200433 1.406048 0.305214 4 6 0 2.269866 0.975868 -0.506860 5 6 0 2.423964 -0.406356 -0.703859 6 6 0 1.512434 -1.275202 -0.037653 7 1 0 0.893141 2.467675 0.311949 8 1 0 -0.322336 0.770969 1.681224 9 1 0 1.318244 0.987389 2.404211 10 1 0 1.884326 -1.188901 2.063387 11 1 0 0.154365 -1.501380 1.649459 12 1 0 2.870035 1.695248 -1.085009 13 1 0 3.133042 -0.786363 -1.457049 14 1 0 1.446220 -2.345118 -0.305037 15 6 0 -0.325191 0.764632 -1.071477 16 1 0 -0.006015 1.448471 -1.862087 17 6 0 -0.220587 -0.648876 -1.126264 18 1 0 0.143128 -1.223837 -1.984330 19 6 0 -1.317998 -1.195243 -0.275632 20 6 0 -1.516917 1.079602 -0.231317 21 8 0 -2.054937 2.104476 0.156044 22 8 0 -1.666481 -2.313858 0.070456 23 8 0 -2.111252 -0.127551 0.194040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264234 0.8797234 0.6721899 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 470.3158630888 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.003057 0.000444 0.007381 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.473324305353E-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 0.013255480 -0.003187233 -0.000671965 2 6 0.010344711 0.002683421 -0.000018528 3 6 0.000420732 0.008665688 0.008637953 4 6 -0.008705530 0.018399015 0.003603132 5 6 -0.018026116 -0.009003799 0.006086205 6 6 0.003868576 -0.020359362 0.002288213 7 1 0.000030991 0.001711877 -0.003424076 8 1 -0.001708790 0.001318770 -0.003811712 9 1 0.001312344 0.000441854 0.000900431 10 1 0.000529875 -0.000272985 0.002303775 11 1 0.001811609 -0.000816424 -0.000185983 12 1 -0.001972644 0.000836290 0.001059938 13 1 -0.003754663 -0.000447360 0.001056635 14 1 0.000383642 -0.003152516 -0.003344031 15 6 -0.004350167 -0.003384708 -0.009425468 16 1 -0.000856263 -0.000335859 -0.000512697 17 6 -0.000975570 0.007416509 -0.009673074 18 1 -0.000549554 -0.001175246 0.001539493 19 6 0.002954154 -0.000790450 0.004620303 20 6 0.003603884 0.002929475 0.002366032 21 8 0.000892314 -0.000008735 0.000454097 22 8 0.001281568 -0.001897520 -0.000158159 23 8 0.000209417 0.000429299 -0.003690513 ------------------------------------------------------------------- Cartesian Forces: Max 0.020359362 RMS 0.005641426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023576710 RMS 0.003493997 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 --- -0.02992 -0.00054 0.01038 0.01298 0.01709 Eigenvalues --- 0.01805 0.01978 0.02174 0.02415 0.02909 Eigenvalues --- 0.03109 0.03441 0.03610 0.03759 0.04035 Eigenvalues --- 0.04488 0.04710 0.04949 0.05490 0.06356 Eigenvalues --- 0.06816 0.06986 0.07308 0.07355 0.08363 Eigenvalues --- 0.08511 0.08805 0.09367 0.09761 0.10100 Eigenvalues --- 0.10923 0.12422 0.13175 0.14247 0.15724 Eigenvalues --- 0.16010 0.17553 0.18808 0.19548 0.24830 Eigenvalues --- 0.25048 0.26076 0.27330 0.29531 0.30392 Eigenvalues --- 0.34238 0.35137 0.35602 0.35618 0.35898 Eigenvalues --- 0.36110 0.36167 0.36188 0.36194 0.36262 Eigenvalues --- 0.36634 0.36731 0.38242 0.40950 0.44769 Eigenvalues --- 0.47019 0.87988 0.880981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D25 D19 D22 1 0.43942 0.42149 0.18834 0.18698 0.18258 R17 D32 D75 D89 D90 1 -0.18081 -0.17904 0.17529 -0.17207 -0.16952 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00077 0.00799 -0.00978 -0.02992 2 R2 0.01938 -0.00015 0.00436 -0.00054 3 R3 -0.01762 0.00427 0.00043 0.01038 4 R4 -0.01503 0.00409 0.00071 0.01298 5 R5 -0.00078 0.00323 -0.00060 0.01709 6 R6 -0.01314 0.00687 -0.00034 0.01805 7 R7 -0.01532 0.00332 -0.00106 0.01978 8 R8 0.06655 -0.05819 -0.00146 0.02174 9 R9 -0.00980 -0.00083 0.00018 0.02415 10 R10 -0.26535 0.42149 -0.00044 0.02909 11 R11 -0.04009 0.08192 0.00105 0.03109 12 R12 -0.00896 0.00529 -0.00231 0.03441 13 R13 0.06245 -0.04934 -0.00089 0.03610 14 R14 -0.00915 0.00526 0.00002 0.03759 15 R15 -0.00973 0.00098 -0.00159 0.04035 16 R16 -0.32033 0.43942 0.00027 0.04488 17 R17 0.22573 -0.18081 -0.00081 0.04710 18 R18 -0.00602 -0.00400 -0.00011 0.04949 19 R19 0.00107 -0.08496 0.00015 0.05490 20 R20 0.01569 -0.00047 0.00024 0.06356 21 R21 -0.00636 -0.00789 -0.00003 0.06816 22 R22 0.01731 -0.00021 -0.00045 0.06986 23 R23 0.01560 -0.00241 0.00098 0.07308 24 R24 0.00115 0.00008 -0.00093 0.07355 25 R25 0.01570 -0.00534 -0.00084 0.08363 26 R26 0.00416 -0.00279 -0.00015 0.08511 27 A1 -0.01175 0.01439 -0.00573 0.08805 28 A2 0.00211 -0.00479 -0.00396 0.09367 29 A3 -0.00253 0.00290 -0.00037 0.09761 30 A4 -0.00956 -0.00347 0.00001 0.10100 31 A5 0.01077 -0.00559 0.00208 0.10923 32 A6 0.01199 -0.00473 -0.00342 0.12422 33 A7 -0.03429 0.02422 -0.00687 0.13175 34 A8 0.02620 -0.00447 0.00327 0.14247 35 A9 -0.00319 -0.00516 0.00067 0.15724 36 A10 -0.01655 -0.00876 -0.00070 0.16010 37 A11 0.02627 -0.01113 -0.00059 0.17553 38 A12 0.00383 0.00409 0.00141 0.18808 39 A13 -0.03758 0.04192 -0.00126 0.19548 40 A14 -0.00592 0.00208 -0.00151 0.24830 41 A15 0.05849 -0.07590 -0.00496 0.25048 42 A16 -0.01652 0.00947 0.00171 0.26076 43 A17 0.09864 -0.06892 0.00287 0.27330 44 A18 0.00723 -0.00255 0.00154 0.29531 45 A19 -0.02765 0.02075 0.00080 0.30392 46 A20 0.01034 0.00679 -0.01174 0.34238 47 A21 0.01952 -0.02997 -0.00114 0.35137 48 A22 -0.03061 0.01693 -0.00053 0.35602 49 A23 0.01839 -0.03051 -0.00072 0.35618 50 A24 0.01392 0.01202 0.00404 0.35898 51 A25 -0.04052 0.03961 -0.00089 0.36110 52 A26 -0.01157 0.00707 -0.00025 0.36167 53 A27 0.04452 -0.02654 0.00077 0.36188 54 A28 -0.01761 0.01245 -0.00086 0.36194 55 A29 0.08394 -0.08385 -0.00448 0.36262 56 A30 0.04010 -0.03216 0.00023 0.36634 57 A31 -0.04647 0.11109 -0.00222 0.36731 58 A32 0.08868 -0.07928 0.00198 0.38242 59 A33 -0.00191 0.00577 0.02723 0.40950 60 A34 0.08630 -0.06614 0.00394 0.44769 61 A35 -0.05363 0.04971 -0.02950 0.47019 62 A36 -0.03086 0.01121 -0.00083 0.87988 63 A37 -0.00886 0.01430 -0.00276 0.88098 64 A38 0.01744 -0.01789 0.000001000.00000 65 A39 0.07316 -0.07055 0.000001000.00000 66 A40 0.07659 -0.05670 0.000001000.00000 67 A41 -0.05614 0.05358 0.000001000.00000 68 A42 -0.00848 0.01193 0.000001000.00000 69 A43 -0.02890 0.01568 0.000001000.00000 70 A44 -0.03268 0.01029 0.000001000.00000 71 A45 0.01967 -0.00794 0.000001000.00000 72 A46 0.01302 -0.00238 0.000001000.00000 73 A47 -0.07844 0.04976 0.000001000.00000 74 A48 0.00778 -0.02504 0.000001000.00000 75 A49 0.09078 -0.00261 0.000001000.00000 76 A50 -0.02987 0.01354 0.000001000.00000 77 A51 0.02042 -0.00899 0.000001000.00000 78 A52 0.00940 -0.00427 0.000001000.00000 79 A53 -0.02554 -0.00890 0.000001000.00000 80 D1 0.01636 -0.06087 0.000001000.00000 81 D2 -0.00998 -0.05842 0.000001000.00000 82 D3 0.00788 -0.05908 0.000001000.00000 83 D4 -0.00147 -0.05947 0.000001000.00000 84 D5 -0.02780 -0.05702 0.000001000.00000 85 D6 -0.00994 -0.05768 0.000001000.00000 86 D7 0.01283 -0.06636 0.000001000.00000 87 D8 -0.01351 -0.06391 0.000001000.00000 88 D9 0.00435 -0.06457 0.000001000.00000 89 D10 0.12927 -0.09187 0.000001000.00000 90 D11 -0.05048 0.06000 0.000001000.00000 91 D12 0.01642 0.01070 0.000001000.00000 92 D13 0.13998 -0.09224 0.000001000.00000 93 D14 -0.03976 0.05963 0.000001000.00000 94 D15 0.02713 0.01033 0.000001000.00000 95 D16 0.12543 -0.08164 0.000001000.00000 96 D17 -0.05431 0.07024 0.000001000.00000 97 D18 0.01259 0.02094 0.000001000.00000 98 D19 -0.18593 0.18698 0.000001000.00000 99 D20 -0.00480 0.02684 0.000001000.00000 100 D21 -0.04172 0.06834 0.000001000.00000 101 D22 -0.18393 0.18258 0.000001000.00000 102 D23 -0.00280 0.02245 0.000001000.00000 103 D24 -0.03973 0.06394 0.000001000.00000 104 D25 -0.19372 0.18834 0.000001000.00000 105 D26 -0.01259 0.02820 0.000001000.00000 106 D27 -0.04951 0.06970 0.000001000.00000 107 D28 0.05067 -0.00734 0.000001000.00000 108 D29 0.01369 0.01415 0.000001000.00000 109 D30 0.03810 -0.00114 0.000001000.00000 110 D31 0.21790 -0.15878 0.000001000.00000 111 D32 0.23563 -0.17904 0.000001000.00000 112 D33 0.02992 0.00801 0.000001000.00000 113 D34 0.04764 -0.01226 0.000001000.00000 114 D35 0.09557 -0.03528 0.000001000.00000 115 D36 0.11330 -0.05555 0.000001000.00000 116 D37 0.01424 -0.04169 0.000001000.00000 117 D38 -0.00808 -0.01856 0.000001000.00000 118 D39 0.01227 -0.02502 0.000001000.00000 119 D40 0.00843 -0.02799 0.000001000.00000 120 D41 -0.01389 -0.00487 0.000001000.00000 121 D42 0.00646 -0.01133 0.000001000.00000 122 D43 0.00822 -0.02957 0.000001000.00000 123 D44 -0.01411 -0.00645 0.000001000.00000 124 D45 0.00624 -0.01290 0.000001000.00000 125 D46 -0.05663 -0.01037 0.000001000.00000 126 D47 -0.04268 -0.02097 0.000001000.00000 127 D48 -0.07344 0.00640 0.000001000.00000 128 D49 -0.05949 -0.00420 0.000001000.00000 129 D50 -0.10651 0.13415 0.000001000.00000 130 D51 0.08090 -0.02425 0.000001000.00000 131 D52 -0.01602 0.06433 0.000001000.00000 132 D53 -0.12095 0.14863 0.000001000.00000 133 D54 0.06646 -0.00977 0.000001000.00000 134 D55 -0.03046 0.07881 0.000001000.00000 135 D56 -0.00465 -0.02088 0.000001000.00000 136 D57 -0.03054 0.00323 0.000001000.00000 137 D58 -0.03710 -0.00137 0.000001000.00000 138 D59 0.00829 -0.03659 0.000001000.00000 139 D60 -0.01761 -0.01249 0.000001000.00000 140 D61 -0.02416 -0.01709 0.000001000.00000 141 D62 0.00206 -0.02663 0.000001000.00000 142 D63 -0.02383 -0.00252 0.000001000.00000 143 D64 -0.03039 -0.00713 0.000001000.00000 144 D65 -0.07738 0.04911 0.000001000.00000 145 D66 -0.03730 0.03148 0.000001000.00000 146 D67 -0.04723 0.03263 0.000001000.00000 147 D68 -0.00723 0.02901 0.000001000.00000 148 D69 -0.08951 0.10950 0.000001000.00000 149 D70 0.08431 -0.03825 0.000001000.00000 150 D71 0.08144 -0.04606 0.000001000.00000 151 D72 -0.00083 0.03443 0.000001000.00000 152 D73 0.17298 -0.11333 0.000001000.00000 153 D74 -0.09878 0.09480 0.000001000.00000 154 D75 -0.18105 0.17529 0.000001000.00000 155 D76 -0.00724 0.02753 0.000001000.00000 156 D77 -0.04689 0.01652 0.000001000.00000 157 D78 -0.04189 -0.01517 0.000001000.00000 158 D79 -0.12488 0.13204 0.000001000.00000 159 D80 -0.19839 0.14912 0.000001000.00000 160 D81 -0.19338 0.11743 0.000001000.00000 161 D82 0.05439 -0.01527 0.000001000.00000 162 D83 -0.01911 0.00181 0.000001000.00000 163 D84 -0.01410 -0.02988 0.000001000.00000 164 D85 0.07732 -0.05893 0.000001000.00000 165 D86 0.07619 -0.05639 0.000001000.00000 166 D87 0.02867 -0.01945 0.000001000.00000 167 D88 0.02754 -0.01691 0.000001000.00000 168 D89 0.20202 -0.17207 0.000001000.00000 169 D90 0.20090 -0.16952 0.000001000.00000 170 D91 -0.03550 -0.00091 0.000001000.00000 171 D92 -0.03587 0.00094 0.000001000.00000 172 D93 0.08605 -0.03474 0.000001000.00000 173 D94 0.03053 0.01899 0.000001000.00000 174 D95 0.03478 -0.00602 0.000001000.00000 RFO step: Lambda0=2.913538410D-03 Lambda=-8.26746244D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.06753047 RMS(Int)= 0.00342340 Iteration 2 RMS(Cart)= 0.00369435 RMS(Int)= 0.00113722 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00113720 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89557 -0.01015 0.00000 -0.03658 -0.03720 2.85837 R2 2.85151 -0.01581 0.00000 -0.06283 -0.06406 2.78745 R3 2.13242 -0.00235 0.00000 -0.00675 -0.00675 2.12567 R4 2.12337 -0.00174 0.00000 -0.00172 -0.00172 2.12164 R5 2.84207 -0.01297 0.00000 -0.05241 -0.05315 2.78892 R6 2.12740 -0.00094 0.00000 -0.00613 -0.00588 2.12151 R7 2.12676 -0.00143 0.00000 -0.00149 -0.00149 2.12527 R8 2.66458 -0.01202 0.00000 -0.05583 -0.05465 2.60993 R9 2.08858 -0.00235 0.00000 -0.00843 -0.00843 2.08014 R10 4.06806 -0.01031 0.00000 0.11131 0.11082 4.17888 R11 2.65444 -0.01963 0.00000 -0.02679 -0.02444 2.63000 R12 2.08039 -0.00228 0.00000 -0.00513 -0.00513 2.07525 R13 2.69219 -0.02358 0.00000 -0.08952 -0.08845 2.60374 R14 2.08255 -0.00364 0.00000 -0.00865 -0.00865 2.07390 R15 2.08778 -0.00378 0.00000 -0.01174 -0.01174 2.07605 R16 4.04451 -0.00923 0.00000 0.10998 0.10903 4.15354 R17 4.30098 0.00264 0.00000 0.10760 0.10867 4.40966 R18 2.06540 -0.00060 0.00000 -0.00521 -0.00521 2.06019 R19 2.68045 -0.00246 0.00000 -0.03534 -0.03740 2.64305 R20 2.81898 -0.00409 0.00000 -0.02108 -0.02104 2.79794 R21 2.06936 -0.00092 0.00000 -0.00721 -0.00721 2.06214 R22 2.81969 -0.00348 0.00000 -0.01901 -0.01902 2.80066 R23 2.30865 -0.00229 0.00000 -0.00488 -0.00488 2.30377 R24 2.66566 -0.00199 0.00000 -0.00940 -0.00909 2.65657 R25 2.30661 -0.00026 0.00000 -0.00526 -0.00526 2.30135 R26 2.66671 -0.00123 0.00000 -0.01039 -0.01020 2.65651 A1 1.96729 0.00084 0.00000 0.01656 0.01313 1.98042 A2 1.89954 -0.00038 0.00000 0.01282 0.01338 1.91292 A3 1.92660 0.00020 0.00000 -0.01273 -0.01155 1.91506 A4 1.87185 -0.00058 0.00000 0.00910 0.01001 1.88186 A5 1.93325 -0.00047 0.00000 -0.01733 -0.01650 1.91674 A6 1.86108 0.00034 0.00000 -0.00848 -0.00888 1.85220 A7 1.97986 -0.00207 0.00000 0.01467 0.01358 1.99344 A8 1.92445 0.00120 0.00000 -0.00018 0.00116 1.92561 A9 1.90509 -0.00006 0.00000 0.00076 0.00040 1.90549 A10 1.89737 0.00070 0.00000 -0.01327 -0.01453 1.88285 A11 1.89129 0.00048 0.00000 -0.00590 -0.00482 1.88646 A12 1.86183 -0.00015 0.00000 0.00321 0.00354 1.86537 A13 2.10332 -0.00292 0.00000 0.00334 0.00189 2.10521 A14 2.01901 0.00046 0.00000 0.00412 0.00353 2.02253 A15 1.71825 0.00388 0.00000 0.00596 0.00488 1.72312 A16 2.10300 0.00202 0.00000 0.00794 0.00903 2.11203 A17 1.64917 -0.00239 0.00000 -0.06630 -0.06576 1.58341 A18 1.66399 -0.00006 0.00000 0.02016 0.02036 1.68435 A19 2.05351 0.00143 0.00000 0.01304 0.01133 2.06484 A20 2.11364 -0.00128 0.00000 -0.00354 -0.00261 2.11103 A21 2.10546 -0.00006 0.00000 -0.01119 -0.01041 2.09505 A22 2.05369 0.00341 0.00000 0.01780 0.01599 2.06968 A23 2.10105 -0.00006 0.00000 -0.00595 -0.00491 2.09613 A24 2.11880 -0.00323 0.00000 -0.01136 -0.01058 2.10823 A25 2.06334 -0.00110 0.00000 0.03965 0.03709 2.10043 A26 2.03111 0.00018 0.00000 -0.00062 -0.00068 2.03043 A27 1.72291 0.00385 0.00000 -0.00743 -0.00739 1.71553 A28 2.11271 0.00011 0.00000 -0.00975 -0.00998 2.10273 A29 1.67273 -0.00062 0.00000 -0.06051 -0.05964 1.61310 A30 1.68280 -0.00114 0.00000 -0.00247 -0.00285 1.67995 A31 1.97879 -0.00278 0.00000 -0.02686 -0.03020 1.94859 A32 1.64007 0.00009 0.00000 -0.08353 -0.08288 1.55719 A33 1.84352 -0.00089 0.00000 0.01763 0.01758 1.86110 A34 1.71436 0.00095 0.00000 -0.00504 -0.00507 1.70930 A35 2.18221 -0.00026 0.00000 0.02291 0.02175 2.20396 A36 2.10435 -0.00007 0.00000 0.01188 0.01112 2.11547 A37 1.86615 0.00029 0.00000 0.00718 0.00564 1.87179 A38 1.90889 -0.00337 0.00000 -0.02631 -0.02802 1.88087 A39 1.54676 0.00186 0.00000 -0.01479 -0.01394 1.53282 A40 1.77053 0.00228 0.00000 0.00005 0.00144 1.77197 A41 2.18706 -0.00014 0.00000 0.01762 0.01726 2.20432 A42 1.86360 0.00023 0.00000 0.00430 0.00315 1.86676 A43 2.09293 -0.00053 0.00000 0.00133 0.00180 2.09474 A44 2.35543 -0.00008 0.00000 -0.00045 -0.00048 2.35495 A45 1.90313 0.00001 0.00000 0.00412 -0.00159 1.90154 A46 2.02452 0.00009 0.00000 -0.00212 -0.00225 2.02227 A47 1.59613 -0.00169 0.00000 0.01459 0.01350 1.60963 A48 1.64941 0.00052 0.00000 0.00274 0.00355 1.65297 A49 1.42201 0.00133 0.00000 0.02090 0.02083 1.44284 A50 2.35767 -0.00038 0.00000 0.00048 0.00105 2.35872 A51 1.90245 0.00001 0.00000 0.00022 -0.00238 1.90007 A52 2.02301 0.00037 0.00000 -0.00031 0.00095 2.02396 A53 1.88628 -0.00044 0.00000 -0.00196 -0.00699 1.87929 D1 -0.14865 0.00008 0.00000 0.11028 0.11044 -0.03821 D2 1.98401 0.00041 0.00000 0.10330 0.10202 2.08603 D3 -2.25935 0.00089 0.00000 0.10753 0.10722 -2.15213 D4 1.92562 -0.00038 0.00000 0.14045 0.14079 2.06641 D5 -2.22491 -0.00004 0.00000 0.13347 0.13237 -2.09254 D6 -0.18508 0.00043 0.00000 0.13770 0.13757 -0.04751 D7 -2.32068 -0.00007 0.00000 0.13049 0.13124 -2.18944 D8 -0.18802 0.00026 0.00000 0.12350 0.12282 -0.06520 D9 1.85180 0.00074 0.00000 0.12773 0.12802 1.97983 D10 0.71008 0.00034 0.00000 -0.15095 -0.15162 0.55847 D11 -2.83559 -0.00169 0.00000 -0.07966 -0.07903 -2.91461 D12 -1.06116 -0.00087 0.00000 -0.08665 -0.08642 -1.14759 D13 -1.38026 0.00069 0.00000 -0.18271 -0.18335 -1.56360 D14 1.35726 -0.00134 0.00000 -0.11142 -0.11076 1.24650 D15 3.13168 -0.00052 0.00000 -0.11841 -0.11815 3.01353 D16 2.87846 0.00086 0.00000 -0.16861 -0.16969 2.70876 D17 -0.66721 -0.00116 0.00000 -0.09733 -0.09710 -0.76432 D18 1.10721 -0.00034 0.00000 -0.10431 -0.10450 1.00271 D19 -0.49525 0.00121 0.00000 0.00116 0.00180 -0.49345 D20 3.00345 0.00208 0.00000 -0.04616 -0.04612 2.95733 D21 1.25593 0.00005 0.00000 -0.07308 -0.07269 1.18323 D22 -2.64288 0.00057 0.00000 0.00112 0.00183 -2.64105 D23 0.85582 0.00144 0.00000 -0.04621 -0.04609 0.80973 D24 -0.89170 -0.00060 0.00000 -0.07313 -0.07266 -0.96437 D25 1.62321 0.00012 0.00000 0.00752 0.00777 1.63098 D26 -1.16128 0.00099 0.00000 -0.03981 -0.04015 -1.20143 D27 -2.90880 -0.00105 0.00000 -0.06673 -0.06673 -2.97553 D28 -1.58342 0.00020 0.00000 0.10413 0.10328 -1.48015 D29 0.59716 -0.00112 0.00000 0.11336 0.11115 0.70831 D30 2.63323 -0.00029 0.00000 0.10145 0.10010 2.73333 D31 0.61615 0.00017 0.00000 -0.08252 -0.08309 0.53306 D32 -2.68027 0.00082 0.00000 -0.09577 -0.09594 -2.77622 D33 -2.89972 -0.00112 0.00000 -0.03375 -0.03392 -2.93364 D34 0.08704 -0.00048 0.00000 -0.04700 -0.04678 0.04027 D35 -1.17373 -0.00230 0.00000 -0.04907 -0.04886 -1.22259 D36 1.81303 -0.00166 0.00000 -0.06232 -0.06171 1.75132 D37 3.05959 0.00086 0.00000 -0.02491 -0.02524 3.03435 D38 -0.98801 0.00033 0.00000 -0.02891 -0.02951 -1.01752 D39 0.93590 0.00075 0.00000 -0.01847 -0.02073 0.91517 D40 -1.09830 -0.00196 0.00000 -0.03519 -0.03607 -1.13437 D41 1.13729 -0.00248 0.00000 -0.03919 -0.04034 1.09694 D42 3.06120 -0.00207 0.00000 -0.02874 -0.03156 3.02964 D43 1.01765 -0.00030 0.00000 -0.03454 -0.03437 0.98329 D44 -3.02994 -0.00082 0.00000 -0.03854 -0.03864 -3.06858 D45 -1.10603 -0.00041 0.00000 -0.02809 -0.02986 -1.13589 D46 -0.03119 -0.00005 0.00000 0.03642 0.03717 0.00598 D47 2.96372 0.00061 0.00000 0.03919 0.04014 3.00386 D48 -3.01871 -0.00058 0.00000 0.04891 0.04920 -2.96952 D49 -0.02380 0.00008 0.00000 0.05168 0.05217 0.02837 D50 -0.64166 -0.00078 0.00000 0.07390 0.07564 -0.56602 D51 2.92366 0.00134 0.00000 -0.00381 -0.00283 2.92083 D52 1.15892 0.00307 0.00000 0.03964 0.03910 1.19802 D53 2.64819 -0.00174 0.00000 0.07058 0.07212 2.72031 D54 -0.06967 0.00038 0.00000 -0.00712 -0.00635 -0.07603 D55 -1.83441 0.00211 0.00000 0.03633 0.03558 -1.79883 D56 1.18080 -0.00042 0.00000 -0.04539 -0.04561 1.13519 D57 -2.88258 -0.00058 0.00000 -0.03874 -0.03867 -2.92125 D58 -0.78341 -0.00051 0.00000 -0.04063 -0.03973 -0.82314 D59 -0.90964 0.00008 0.00000 -0.07056 -0.06952 -0.97916 D60 1.31016 -0.00008 0.00000 -0.06391 -0.06258 1.24758 D61 -2.87385 -0.00001 0.00000 -0.06580 -0.06364 -2.93749 D62 -3.04287 0.00031 0.00000 -0.04815 -0.04848 -3.09135 D63 -0.82307 0.00015 0.00000 -0.04150 -0.04154 -0.86461 D64 1.27610 0.00022 0.00000 -0.04339 -0.04260 1.23350 D65 0.10718 0.00000 0.00000 -0.11134 -0.11144 -0.00426 D66 -2.25677 0.00056 0.00000 -0.11416 -0.11495 -2.37171 D67 2.00958 0.00023 0.00000 -0.11382 -0.11597 1.89361 D68 -0.12637 0.00004 0.00000 0.06186 0.06131 -0.06506 D69 -1.91673 0.00035 0.00000 0.09357 0.09390 -1.82283 D70 1.77614 0.00129 0.00000 0.05239 0.05223 1.82836 D71 1.73223 -0.00071 0.00000 -0.02255 -0.02345 1.70878 D72 -0.05813 -0.00039 0.00000 0.00916 0.00914 -0.04899 D73 -2.64845 0.00054 0.00000 -0.03202 -0.03254 -2.68099 D74 -1.93994 -0.00077 0.00000 0.05808 0.05799 -1.88195 D75 2.55289 -0.00046 0.00000 0.08979 0.09059 2.64347 D76 -0.03743 0.00048 0.00000 0.04861 0.04891 0.01148 D77 1.21706 0.00053 0.00000 0.08323 0.08349 1.30055 D78 -1.91300 0.00075 0.00000 0.03729 0.03779 -1.87521 D79 -2.22905 0.00089 0.00000 0.16380 0.16343 -2.06561 D80 -0.52114 -0.00015 0.00000 0.18261 0.18246 -0.33868 D81 2.63199 0.00007 0.00000 0.13667 0.13676 2.76875 D82 1.41462 0.00103 0.00000 0.08339 0.08297 1.49760 D83 3.12253 -0.00001 0.00000 0.10220 0.10200 -3.05865 D84 -0.00753 0.00021 0.00000 0.05626 0.05630 0.04877 D85 -1.08921 -0.00214 0.00000 -0.04119 -0.04262 -1.13183 D86 2.06905 -0.00371 0.00000 -0.16614 -0.16825 1.90080 D87 -3.08739 0.00054 0.00000 -0.01369 -0.01342 -3.10081 D88 0.07087 -0.00103 0.00000 -0.13865 -0.13905 -0.06818 D89 0.56989 0.00128 0.00000 -0.05830 -0.05778 0.51211 D90 -2.55504 -0.00029 0.00000 -0.18325 -0.18341 -2.73845 D91 -0.07572 0.00119 0.00000 0.17459 0.17417 0.09845 D92 3.07899 -0.00004 0.00000 0.07621 0.07538 -3.12881 D93 -1.49412 0.00046 0.00000 -0.16665 -0.16528 -1.65941 D94 0.05215 -0.00088 0.00000 -0.14380 -0.14335 -0.09121 D95 -3.08039 -0.00071 0.00000 -0.17987 -0.17921 3.02359 Item Value Threshold Converged? Maximum Force 0.023577 0.000450 NO RMS Force 0.003494 0.000300 NO Maximum Displacement 0.285700 0.001800 NO RMS Displacement 0.067783 0.001200 NO Predicted change in Energy=-5.495921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124493 0.814020 -0.202174 2 6 0 -1.162908 -0.697962 -0.183764 3 6 0 0.143319 -1.333565 0.076750 4 6 0 1.317434 -0.701395 -0.282825 5 6 0 1.346749 0.690015 -0.275682 6 6 0 0.208280 1.371475 0.095727 7 1 0 0.119893 -2.415990 0.275470 8 1 0 -1.884253 -1.060317 0.596440 9 1 0 -1.540615 -1.070010 -1.175604 10 1 0 -1.434736 1.187072 -1.217007 11 1 0 -1.878297 1.221079 0.523493 12 1 0 2.247444 -1.270143 -0.415485 13 1 0 2.294673 1.221343 -0.429156 14 1 0 0.248968 2.447574 0.313146 15 6 0 0.412241 -0.698822 2.177922 16 1 0 1.306434 -1.319835 2.235464 17 6 0 0.373992 0.699293 2.181808 18 1 0 1.229517 1.368657 2.285878 19 6 0 -0.946813 1.094060 2.725954 20 6 0 -0.887570 -1.174961 2.703251 21 8 0 -1.361173 -2.262551 2.978829 22 8 0 -1.517894 2.154315 2.915519 23 8 0 -1.710907 -0.063595 2.954547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512582 0.000000 3 C 2.509436 1.475835 0.000000 4 C 2.875064 2.482322 1.381116 0.000000 5 C 2.475443 2.869374 2.380616 1.391737 0.000000 6 C 1.475053 2.498167 2.705887 2.381242 1.377841 7 H 3.494225 2.192737 1.100764 2.164633 3.384703 8 H 2.174433 1.122657 2.110874 3.339570 3.776722 9 H 2.161086 1.124645 2.115062 3.016848 3.499203 10 H 1.124857 2.166757 3.243097 3.466041 2.978224 11 H 1.122725 2.166728 3.288270 3.815593 3.364764 12 H 3.969785 3.465773 2.161865 1.098176 2.161716 13 H 3.450816 3.962173 3.378139 2.161788 1.097462 14 H 2.195552 3.483492 3.789995 3.378284 2.154264 15 C 3.211713 2.838777 2.211366 2.621957 2.970243 16 H 4.050287 3.512413 2.452156 2.593140 3.216672 17 C 2.818154 3.148065 2.935471 2.987712 2.643028 18 H 3.469782 4.011701 3.655417 3.300163 2.652524 19 C 2.946850 3.424106 3.755001 4.171717 3.799144 20 C 3.528977 2.939081 2.826021 3.742053 4.164656 21 O 4.431714 3.534012 3.398319 4.500059 5.161621 22 O 3.416309 4.226945 4.794116 5.140387 4.531459 23 O 3.328511 3.248342 3.651396 4.478641 4.511272 6 7 8 9 10 6 C 0.000000 7 H 3.792758 0.000000 8 H 3.247001 2.440793 0.000000 9 H 3.261252 2.583517 1.805081 0.000000 10 H 2.111108 4.198382 2.922569 2.259943 0.000000 11 H 2.135277 4.157228 2.282569 2.872289 1.796453 12 H 3.376044 2.513336 4.258983 3.868749 4.498754 13 H 2.156636 4.296087 4.870446 4.529560 3.811873 14 H 1.098598 4.865423 4.115360 4.218102 2.600980 15 C 2.943342 2.579430 2.811698 3.898405 4.300402 16 H 3.609373 2.539885 3.596419 4.450110 5.071307 17 C 2.197959 3.661104 3.272505 4.250690 3.880898 18 H 2.416546 4.426800 4.295308 5.059899 4.404704 19 C 2.886051 4.411710 3.170956 4.500883 3.974124 20 C 3.805839 2.906761 2.333489 3.934844 4.609448 21 O 4.897101 3.086300 2.719330 4.325929 5.432342 22 O 3.397609 5.526292 3.980729 5.209038 4.245026 23 O 3.730357 4.007873 2.565964 4.254412 4.363749 11 12 13 14 15 11 H 0.000000 12 H 4.910153 0.000000 13 H 4.280330 2.491971 0.000000 14 H 2.464507 4.283250 2.497912 0.000000 15 C 3.416097 3.228024 3.745322 3.661127 0.000000 16 H 4.419231 2.813450 3.812402 4.359692 1.090207 17 C 2.845185 3.759578 3.283091 2.562033 1.398643 18 H 3.575792 3.911112 2.920217 2.453000 2.225772 19 C 2.394709 5.065706 4.525280 3.013890 2.315554 20 C 3.387314 4.423108 5.067635 4.486322 1.480604 21 O 4.293223 5.052559 6.092380 5.646565 2.496337 22 O 2.592800 6.082785 5.156836 3.159137 3.522763 23 O 2.754711 5.336798 5.398629 4.138126 2.348280 16 17 18 19 20 16 H 0.000000 17 C 2.224681 0.000000 18 H 2.690065 1.091238 0.000000 19 C 3.338352 1.482047 2.237294 0.000000 20 C 2.247992 2.318679 3.335604 2.269908 0.000000 21 O 2.925309 3.523998 4.514148 3.391530 1.217823 22 O 4.528689 2.496930 2.926086 1.219102 3.395062 23 O 3.346575 2.350730 3.338347 1.405795 1.405762 21 22 23 21 O 0.000000 22 O 4.420099 0.000000 23 O 2.226726 2.226635 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019731 -0.833990 1.378772 2 6 0 0.911283 0.672034 1.468421 3 6 0 1.317945 1.382403 0.240378 4 6 0 2.252819 0.831569 -0.614066 5 6 0 2.328827 -0.555202 -0.703621 6 6 0 1.465369 -1.313223 0.056832 7 1 0 1.082649 2.457198 0.206710 8 1 0 -0.143285 0.973568 1.707842 9 1 0 1.555782 1.039151 2.313805 10 1 0 1.754241 -1.205748 2.145319 11 1 0 0.032889 -1.301188 1.640265 12 1 0 2.810605 1.459506 -1.321569 13 1 0 2.966822 -1.023486 -1.463948 14 1 0 1.350870 -2.388746 -0.135669 15 6 0 -0.323921 0.724758 -1.086995 16 1 0 0.049459 1.398914 -1.858131 17 6 0 -0.279009 -0.672840 -1.117084 18 1 0 0.097151 -1.289631 -1.934931 19 6 0 -1.397399 -1.159480 -0.275152 20 6 0 -1.457608 1.108847 -0.215548 21 8 0 -1.987355 2.159314 0.099064 22 8 0 -1.798581 -2.256677 0.073302 23 8 0 -2.037239 -0.056236 0.316219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2288750 0.8844441 0.6791309 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 471.7272433524 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999539 0.019395 -0.009288 0.021451 Ang= 3.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.487677127177E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009423704 0.002287002 0.000023604 2 6 -0.008497251 -0.004222215 -0.000376721 3 6 0.006439677 -0.008770493 -0.004323089 4 6 0.003380411 -0.014895589 -0.002452862 5 6 0.008140533 0.012394726 -0.004325383 6 6 0.001723721 0.010777767 -0.002901411 7 1 0.000449700 -0.001657414 -0.000504471 8 1 -0.005502928 0.000527890 -0.001234659 9 1 -0.000364260 -0.000863564 -0.000771362 10 1 0.000048610 0.000248536 -0.001385816 11 1 -0.002557510 0.000970469 0.000253814 12 1 0.001407360 -0.001083809 -0.000151109 13 1 0.002489412 0.000961922 0.001096964 14 1 -0.000449930 0.003422707 -0.000393840 15 6 0.006707943 0.002634218 0.005136327 16 1 0.000664335 -0.001661887 -0.001176029 17 6 0.009603157 -0.001954570 0.013649244 18 1 0.001368727 0.000908103 -0.001837569 19 6 -0.007880915 0.004291707 -0.012107875 20 6 -0.000744731 -0.002255249 0.001954219 21 8 -0.002470842 -0.006676924 -0.000138904 22 8 -0.000188326 0.004353453 0.004635085 23 8 -0.004343189 0.000263213 0.007331840 ------------------------------------------------------------------- Cartesian Forces: Max 0.014895589 RMS 0.005062528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017339597 RMS 0.002954010 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 --- -0.03925 0.00264 0.01191 0.01300 0.01711 Eigenvalues --- 0.01810 0.01972 0.02177 0.02501 0.02834 Eigenvalues --- 0.03067 0.03407 0.03531 0.03717 0.03975 Eigenvalues --- 0.04530 0.04722 0.04943 0.05329 0.06386 Eigenvalues --- 0.06872 0.07076 0.07478 0.07528 0.08516 Eigenvalues --- 0.08591 0.08908 0.09367 0.09944 0.10161 Eigenvalues --- 0.11223 0.12430 0.13318 0.14309 0.15710 Eigenvalues --- 0.16011 0.17569 0.18918 0.19347 0.24696 Eigenvalues --- 0.24852 0.26089 0.27246 0.29599 0.30512 Eigenvalues --- 0.34631 0.35138 0.35602 0.35625 0.35969 Eigenvalues --- 0.36141 0.36168 0.36191 0.36196 0.36372 Eigenvalues --- 0.36634 0.36743 0.38221 0.41179 0.44779 Eigenvalues --- 0.48029 0.88019 0.881141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D90 D89 D75 1 0.44632 0.42470 -0.19006 -0.18525 0.18132 D80 D32 D79 D31 D25 1 0.18096 -0.18070 0.16315 -0.15815 0.15802 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00367 0.01491 0.00908 -0.03925 2 R2 0.02381 0.00835 0.00076 0.00264 3 R3 -0.01370 0.00497 -0.00263 0.01191 4 R4 -0.01146 0.00684 -0.00148 0.01300 5 R5 -0.00130 0.01211 -0.00013 0.01711 6 R6 -0.00739 0.00842 -0.00033 0.01810 7 R7 -0.01162 0.00483 -0.00057 0.01972 8 R8 0.06322 -0.05322 -0.00035 0.02177 9 R9 -0.00713 0.00003 -0.00338 0.02501 10 R10 -0.24593 0.42470 -0.00080 0.02834 11 R11 -0.04024 0.09432 -0.00035 0.03067 12 R12 -0.00677 0.00655 -0.00013 0.03407 13 R13 0.06247 -0.04380 -0.00072 0.03531 14 R14 -0.00671 0.00701 -0.00148 0.03717 15 R15 -0.00694 0.00340 0.00166 0.03975 16 R16 -0.30427 0.44632 -0.00166 0.04530 17 R17 0.26371 -0.10139 -0.00046 0.04722 18 R18 -0.00423 -0.00290 -0.00054 0.04943 19 R19 0.00954 -0.08209 0.00055 0.05329 20 R20 0.01465 0.00814 -0.00211 0.06386 21 R21 -0.00432 -0.00674 -0.00275 0.06872 22 R22 0.01499 0.00763 0.00036 0.07076 23 R23 0.01419 -0.00039 -0.00005 0.07478 24 R24 -0.00355 0.00601 -0.00018 0.07528 25 R25 0.01420 -0.00269 0.00174 0.08516 26 R26 0.00202 0.00249 0.00060 0.08591 27 A1 -0.00987 0.01243 0.00123 0.08908 28 A2 -0.00077 -0.00022 0.00083 0.09367 29 A3 0.00028 0.00069 0.00460 0.09944 30 A4 -0.00838 0.00079 0.00118 0.10161 31 A5 0.00877 -0.00692 -0.00050 0.11223 32 A6 0.01125 -0.00815 0.00459 0.12430 33 A7 -0.03359 0.02517 0.00363 0.13318 34 A8 0.03468 -0.00862 0.00014 0.14309 35 A9 -0.00422 -0.00484 -0.00001 0.15710 36 A10 -0.02098 -0.00488 0.00216 0.16011 37 A11 0.02544 -0.01423 -0.00076 0.17569 38 A12 0.00046 0.00635 0.00008 0.18918 39 A13 -0.02931 0.03489 0.00096 0.19347 40 A14 -0.00696 0.00122 0.00266 0.24696 41 A15 0.05902 -0.06794 0.00723 0.24852 42 A16 -0.01359 0.00742 0.00136 0.26089 43 A17 0.10149 -0.06981 0.00106 0.27246 44 A18 -0.00387 0.00040 -0.00164 0.29599 45 A19 -0.02486 0.01777 0.00426 0.30512 46 A20 0.00813 0.00655 0.01485 0.34631 47 A21 0.01831 -0.02726 0.00023 0.35138 48 A22 -0.02696 0.01351 -0.00046 0.35602 49 A23 0.01586 -0.02657 0.00068 0.35625 50 A24 0.01180 0.01171 -0.00273 0.35969 51 A25 -0.03311 0.03995 0.00087 0.36141 52 A26 -0.00814 0.00189 -0.00051 0.36168 53 A27 0.03477 -0.03321 0.00024 0.36191 54 A28 -0.01159 0.00584 0.00103 0.36196 55 A29 0.08945 -0.08309 0.00548 0.36372 56 A30 0.03222 -0.02472 0.00006 0.36634 57 A31 -0.05413 0.08290 0.00309 0.36743 58 A32 0.08943 -0.09055 -0.00198 0.38221 59 A33 -0.00998 0.01092 -0.01240 0.41179 60 A34 0.08928 -0.06013 0.00320 0.44779 61 A35 -0.04548 0.04409 0.02692 0.48029 62 A36 -0.02037 0.00525 0.00697 0.88019 63 A37 -0.01145 0.01521 0.00536 0.88114 64 A38 0.02331 -0.02327 0.000001000.00000 65 A39 0.06663 -0.06590 0.000001000.00000 66 A40 0.07335 -0.05592 0.000001000.00000 67 A41 -0.05059 0.04783 0.000001000.00000 68 A42 -0.00658 0.01130 0.000001000.00000 69 A43 -0.02705 0.01580 0.000001000.00000 70 A44 -0.02654 0.01111 0.000001000.00000 71 A45 0.01979 -0.01030 0.000001000.00000 72 A46 0.00695 -0.00117 0.000001000.00000 73 A47 -0.08565 0.05515 0.000001000.00000 74 A48 0.01320 -0.02860 0.000001000.00000 75 A49 0.08781 0.00463 0.000001000.00000 76 A50 -0.02145 0.01161 0.000001000.00000 77 A51 0.02089 -0.01080 0.000001000.00000 78 A52 0.00079 -0.00186 0.000001000.00000 79 A53 -0.01845 -0.00819 0.000001000.00000 80 D1 0.02874 -0.01734 0.000001000.00000 81 D2 0.00361 -0.01230 0.000001000.00000 82 D3 0.02181 -0.01248 0.000001000.00000 83 D4 0.01085 -0.00815 0.000001000.00000 84 D5 -0.01428 -0.00311 0.000001000.00000 85 D6 0.00392 -0.00330 0.000001000.00000 86 D7 0.02414 -0.01771 0.000001000.00000 87 D8 -0.00099 -0.01268 0.000001000.00000 88 D9 0.01722 -0.01286 0.000001000.00000 89 D10 0.12462 -0.12760 0.000001000.00000 90 D11 -0.04808 0.02724 0.000001000.00000 91 D12 0.00528 -0.01828 0.000001000.00000 92 D13 0.13789 -0.13590 0.000001000.00000 93 D14 -0.03481 0.01894 0.000001000.00000 94 D15 0.01855 -0.02657 0.000001000.00000 95 D16 0.12455 -0.12304 0.000001000.00000 96 D17 -0.04816 0.03180 0.000001000.00000 97 D18 0.00521 -0.01371 0.000001000.00000 98 D19 -0.19640 0.15796 0.000001000.00000 99 D20 -0.02180 0.00643 0.000001000.00000 100 D21 -0.04670 0.04147 0.000001000.00000 101 D22 -0.20268 0.15567 0.000001000.00000 102 D23 -0.02808 0.00414 0.000001000.00000 103 D24 -0.05298 0.03918 0.000001000.00000 104 D25 -0.20545 0.15802 0.000001000.00000 105 D26 -0.03084 0.00649 0.000001000.00000 106 D27 -0.05575 0.04153 0.000001000.00000 107 D28 0.05341 0.02915 0.000001000.00000 108 D29 0.01981 0.05168 0.000001000.00000 109 D30 0.03921 0.03595 0.000001000.00000 110 D31 0.21396 -0.15815 0.000001000.00000 111 D32 0.22634 -0.18070 0.000001000.00000 112 D33 0.03132 0.00044 0.000001000.00000 113 D34 0.04371 -0.02211 0.000001000.00000 114 D35 0.08726 -0.04088 0.000001000.00000 115 D36 0.09964 -0.06343 0.000001000.00000 116 D37 0.01474 -0.04914 0.000001000.00000 117 D38 -0.00299 -0.03311 0.000001000.00000 118 D39 0.01530 -0.03626 0.000001000.00000 119 D40 0.01024 -0.03400 0.000001000.00000 120 D41 -0.00748 -0.01797 0.000001000.00000 121 D42 0.01081 -0.02112 0.000001000.00000 122 D43 0.01052 -0.03632 0.000001000.00000 123 D44 -0.00721 -0.02029 0.000001000.00000 124 D45 0.01109 -0.02344 0.000001000.00000 125 D46 -0.04540 0.00103 0.000001000.00000 126 D47 -0.03906 -0.00845 0.000001000.00000 127 D48 -0.05671 0.02006 0.000001000.00000 128 D49 -0.05037 0.01058 0.000001000.00000 129 D50 -0.11861 0.14265 0.000001000.00000 130 D51 0.06086 -0.01825 0.000001000.00000 131 D52 -0.02907 0.05985 0.000001000.00000 132 D53 -0.12531 0.15546 0.000001000.00000 133 D54 0.05415 -0.00544 0.000001000.00000 134 D55 -0.03578 0.07267 0.000001000.00000 135 D56 0.00156 -0.02731 0.000001000.00000 136 D57 -0.02289 -0.00553 0.000001000.00000 137 D58 -0.03084 -0.00764 0.000001000.00000 138 D59 0.01302 -0.04721 0.000001000.00000 139 D60 -0.01142 -0.02544 0.000001000.00000 140 D61 -0.01937 -0.02755 0.000001000.00000 141 D62 0.00733 -0.03754 0.000001000.00000 142 D63 -0.01711 -0.01576 0.000001000.00000 143 D64 -0.02506 -0.01787 0.000001000.00000 144 D65 -0.08112 -0.00025 0.000001000.00000 145 D66 -0.04775 -0.01670 0.000001000.00000 146 D67 -0.04979 -0.01791 0.000001000.00000 147 D68 -0.00945 0.04053 0.000001000.00000 148 D69 -0.09305 0.12441 0.000001000.00000 149 D70 0.08084 -0.02790 0.000001000.00000 150 D71 0.07990 -0.05019 0.000001000.00000 151 D72 -0.00370 0.03369 0.000001000.00000 152 D73 0.17019 -0.11862 0.000001000.00000 153 D74 -0.10071 0.09744 0.000001000.00000 154 D75 -0.18432 0.18132 0.000001000.00000 155 D76 -0.01042 0.02901 0.000001000.00000 156 D77 -0.04326 0.03769 0.000001000.00000 157 D78 -0.03390 -0.00376 0.000001000.00000 158 D79 -0.12742 0.16315 0.000001000.00000 159 D80 -0.20043 0.18096 0.000001000.00000 160 D81 -0.19108 0.13951 0.000001000.00000 161 D82 0.05009 0.01269 0.000001000.00000 162 D83 -0.02292 0.03049 0.000001000.00000 163 D84 -0.01357 -0.01095 0.000001000.00000 164 D85 0.08101 -0.07809 0.000001000.00000 165 D86 0.08469 -0.08290 0.000001000.00000 166 D87 0.02705 -0.03309 0.000001000.00000 167 D88 0.03074 -0.03790 0.000001000.00000 168 D89 0.19661 -0.18525 0.000001000.00000 169 D90 0.20030 -0.19006 0.000001000.00000 170 D91 -0.04021 0.02998 0.000001000.00000 171 D92 -0.03988 0.02721 0.000001000.00000 172 D93 0.09757 -0.07377 0.000001000.00000 173 D94 0.03370 -0.01208 0.000001000.00000 174 D95 0.04045 -0.04425 0.000001000.00000 RFO step: Lambda0=1.999024565D-03 Lambda=-5.02908407D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01805378 RMS(Int)= 0.00060913 Iteration 2 RMS(Cart)= 0.00047397 RMS(Int)= 0.00038980 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00038980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85837 0.00935 0.00000 0.01957 0.01943 2.87780 R2 2.78745 0.01315 0.00000 0.03116 0.03100 2.81845 R3 2.12567 0.00132 0.00000 0.00182 0.00182 2.12749 R4 2.12164 0.00223 0.00000 0.00375 0.00375 2.12539 R5 2.78892 0.01284 0.00000 0.02930 0.02925 2.81817 R6 2.12151 0.00343 0.00000 0.00477 0.00483 2.12634 R7 2.12527 0.00109 0.00000 0.00150 0.00150 2.12677 R8 2.60993 0.00612 0.00000 0.02321 0.02326 2.63319 R9 2.08014 0.00153 0.00000 0.00325 0.00325 2.08339 R10 4.17888 0.00757 0.00000 -0.07267 -0.07313 4.10574 R11 2.63000 0.01734 0.00000 0.01178 0.01202 2.64202 R12 2.07525 0.00177 0.00000 0.00246 0.00246 2.07771 R13 2.60374 0.01089 0.00000 0.02868 0.02885 2.63259 R14 2.07390 0.00246 0.00000 0.00357 0.00357 2.07747 R15 2.07605 0.00326 0.00000 0.00634 0.00634 2.08239 R16 4.15354 0.00872 0.00000 -0.05943 -0.05943 4.09411 R17 4.40966 0.00367 0.00000 0.08625 0.08661 4.49627 R18 2.06019 0.00143 0.00000 0.00393 0.00393 2.06413 R19 2.64305 0.00640 0.00000 0.02614 0.02585 2.66890 R20 2.79794 0.00860 0.00000 0.02110 0.02057 2.81850 R21 2.06214 0.00145 0.00000 0.00464 0.00464 2.06678 R22 2.80066 0.00822 0.00000 0.02017 0.02067 2.82133 R23 2.30377 0.00460 0.00000 0.00513 0.00513 2.30890 R24 2.65657 0.00613 0.00000 0.01341 0.01390 2.67047 R25 2.30135 0.00689 0.00000 0.00720 0.00720 2.30856 R26 2.65651 0.00682 0.00000 0.01363 0.01344 2.66995 A1 1.98042 0.00019 0.00000 -0.00146 -0.00162 1.97880 A2 1.91292 0.00004 0.00000 -0.00321 -0.00320 1.90972 A3 1.91506 -0.00038 0.00000 0.00216 0.00222 1.91728 A4 1.88186 -0.00035 0.00000 -0.00195 -0.00189 1.87998 A5 1.91674 0.00070 0.00000 0.00618 0.00620 1.92294 A6 1.85220 -0.00023 0.00000 -0.00188 -0.00190 1.85030 A7 1.99344 0.00023 0.00000 -0.00992 -0.00997 1.98347 A8 1.92561 -0.00083 0.00000 -0.00235 -0.00269 1.92292 A9 1.90549 0.00034 0.00000 -0.00215 -0.00223 1.90326 A10 1.88285 0.00113 0.00000 0.01846 0.01882 1.90167 A11 1.88646 -0.00065 0.00000 -0.00578 -0.00595 1.88052 A12 1.86537 -0.00025 0.00000 0.00255 0.00273 1.86810 A13 2.10521 0.00145 0.00000 -0.00895 -0.00975 2.09545 A14 2.02253 -0.00042 0.00000 0.00146 0.00129 2.02382 A15 1.72312 -0.00217 0.00000 0.01319 0.01325 1.73638 A16 2.11203 -0.00097 0.00000 -0.00694 -0.00718 2.10485 A17 1.58341 0.00084 0.00000 0.02896 0.02919 1.61260 A18 1.68435 0.00110 0.00000 0.00295 0.00285 1.68720 A19 2.06484 -0.00044 0.00000 -0.00287 -0.00318 2.06166 A20 2.11103 -0.00001 0.00000 -0.00442 -0.00427 2.10676 A21 2.09505 0.00038 0.00000 0.00718 0.00732 2.10237 A22 2.06968 -0.00153 0.00000 -0.00675 -0.00694 2.06275 A23 2.09613 0.00060 0.00000 0.00817 0.00824 2.10438 A24 2.10823 0.00083 0.00000 -0.00230 -0.00222 2.10601 A25 2.10043 0.00038 0.00000 -0.01052 -0.01096 2.08947 A26 2.03043 0.00002 0.00000 -0.00312 -0.00343 2.02700 A27 1.71553 -0.00177 0.00000 -0.00047 -0.00047 1.71505 A28 2.10273 -0.00033 0.00000 -0.00281 -0.00349 2.09924 A29 1.61310 0.00028 0.00000 0.02766 0.02785 1.64095 A30 1.67995 0.00127 0.00000 0.02158 0.02160 1.70154 A31 1.94859 -0.00002 0.00000 -0.03749 -0.03740 1.91119 A32 1.55719 -0.00121 0.00000 0.01800 0.01820 1.57538 A33 1.86110 0.00183 0.00000 0.00275 0.00281 1.86391 A34 1.70930 -0.00078 0.00000 0.01463 0.01442 1.72372 A35 2.20396 0.00032 0.00000 -0.00902 -0.00927 2.19469 A36 2.11547 0.00008 0.00000 -0.00692 -0.00727 2.10821 A37 1.87179 -0.00029 0.00000 -0.00053 -0.00066 1.87113 A38 1.88087 0.00062 0.00000 0.00385 0.00372 1.88459 A39 1.53282 -0.00023 0.00000 0.01972 0.01988 1.55270 A40 1.77197 -0.00198 0.00000 -0.00470 -0.00468 1.76728 A41 2.20432 -0.00001 0.00000 -0.01271 -0.01296 2.19137 A42 1.86676 0.00042 0.00000 -0.00227 -0.00212 1.86463 A43 2.09474 0.00033 0.00000 0.00463 0.00450 2.09924 A44 2.35495 -0.00006 0.00000 0.00229 -0.00057 2.35438 A45 1.90154 -0.00035 0.00000 0.00334 0.00150 1.90304 A46 2.02227 0.00073 0.00000 0.00594 0.00308 2.02534 A47 1.60963 0.00147 0.00000 -0.01022 -0.01015 1.59949 A48 1.65297 -0.00094 0.00000 -0.01296 -0.01315 1.63982 A49 1.44284 -0.00006 0.00000 0.01238 0.01237 1.45521 A50 2.35872 -0.00048 0.00000 -0.00417 -0.00421 2.35451 A51 1.90007 -0.00032 0.00000 0.00057 0.00010 1.90017 A52 2.02396 0.00079 0.00000 0.00411 0.00447 2.02843 A53 1.87929 0.00078 0.00000 0.00537 0.00543 1.88472 D1 -0.03821 -0.00031 0.00000 0.01253 0.01242 -0.02580 D2 2.08603 0.00070 0.00000 0.02783 0.02785 2.11387 D3 -2.15213 0.00012 0.00000 0.02828 0.02828 -2.12385 D4 2.06641 -0.00060 0.00000 0.00676 0.00666 2.07307 D5 -2.09254 0.00041 0.00000 0.02206 0.02209 -2.07045 D6 -0.04751 -0.00017 0.00000 0.02252 0.02252 -0.02499 D7 -2.18944 -0.00107 0.00000 0.00389 0.00380 -2.18563 D8 -0.06520 -0.00006 0.00000 0.01919 0.01923 -0.04596 D9 1.97983 -0.00064 0.00000 0.01964 0.01967 1.99949 D10 0.55847 -0.00005 0.00000 0.02932 0.02926 0.58772 D11 -2.91461 0.00009 0.00000 -0.02431 -0.02428 -2.93890 D12 -1.14759 0.00060 0.00000 -0.00066 -0.00071 -1.14830 D13 -1.56360 0.00002 0.00000 0.03570 0.03566 -1.52794 D14 1.24650 0.00016 0.00000 -0.01793 -0.01788 1.22862 D15 3.01353 0.00068 0.00000 0.00572 0.00569 3.01922 D16 2.70876 0.00012 0.00000 0.03576 0.03570 2.74446 D17 -0.76432 0.00026 0.00000 -0.01787 -0.01784 -0.78216 D18 1.00271 0.00078 0.00000 0.00577 0.00573 1.00844 D19 -0.49345 -0.00015 0.00000 -0.05215 -0.05197 -0.54542 D20 2.95733 -0.00016 0.00000 -0.00110 -0.00102 2.95631 D21 1.18323 -0.00017 0.00000 -0.01180 -0.01166 1.17157 D22 -2.64105 -0.00007 0.00000 -0.05618 -0.05570 -2.69675 D23 0.80973 -0.00009 0.00000 -0.00514 -0.00475 0.80498 D24 -0.96437 -0.00009 0.00000 -0.01583 -0.01539 -0.97976 D25 1.63098 -0.00003 0.00000 -0.06569 -0.06553 1.56544 D26 -1.20143 -0.00005 0.00000 -0.01464 -0.01458 -1.21601 D27 -2.97553 -0.00005 0.00000 -0.02534 -0.02522 -3.00075 D28 -1.48015 -0.00065 0.00000 -0.01383 -0.01376 -1.49391 D29 0.70831 -0.00014 0.00000 -0.01519 -0.01516 0.69315 D30 2.73333 -0.00046 0.00000 -0.01146 -0.01122 2.72211 D31 0.53306 -0.00014 0.00000 0.05009 0.05000 0.58306 D32 -2.77622 -0.00064 0.00000 0.05003 0.04987 -2.72634 D33 -2.93364 0.00000 0.00000 -0.00214 -0.00187 -2.93551 D34 0.04027 -0.00049 0.00000 -0.00219 -0.00200 0.03827 D35 -1.22259 0.00171 0.00000 0.01827 0.01835 -1.20424 D36 1.75132 0.00121 0.00000 0.01822 0.01822 1.76954 D37 3.03435 -0.00103 0.00000 0.00344 0.00349 3.03783 D38 -1.01752 -0.00075 0.00000 0.00103 0.00107 -1.01645 D39 0.91517 -0.00087 0.00000 0.00664 0.00657 0.92174 D40 -1.13437 0.00037 0.00000 0.00116 0.00117 -1.13320 D41 1.09694 0.00065 0.00000 -0.00124 -0.00124 1.09570 D42 3.02964 0.00053 0.00000 0.00436 0.00425 3.03389 D43 0.98329 -0.00040 0.00000 -0.00151 -0.00138 0.98191 D44 -3.06858 -0.00012 0.00000 -0.00392 -0.00379 -3.07238 D45 -1.13589 -0.00024 0.00000 0.00169 0.00170 -1.13418 D46 0.00598 -0.00010 0.00000 -0.00323 -0.00327 0.00271 D47 3.00386 -0.00080 0.00000 -0.01036 -0.01044 2.99343 D48 -2.96952 0.00043 0.00000 -0.00204 -0.00199 -2.97151 D49 0.02837 -0.00027 0.00000 -0.00917 -0.00916 0.01921 D50 -0.56602 0.00052 0.00000 -0.03557 -0.03544 -0.60146 D51 2.92083 0.00030 0.00000 0.02043 0.02041 2.94123 D52 1.19802 -0.00131 0.00000 -0.02104 -0.02116 1.17687 D53 2.72031 0.00125 0.00000 -0.02927 -0.02915 2.69116 D54 -0.07603 0.00103 0.00000 0.02673 0.02669 -0.04934 D55 -1.79883 -0.00058 0.00000 -0.01475 -0.01488 -1.81370 D56 1.13519 -0.00036 0.00000 0.00605 0.00620 1.14138 D57 -2.92125 -0.00033 0.00000 0.00063 0.00074 -2.92051 D58 -0.82314 -0.00019 0.00000 0.00923 0.00926 -0.81388 D59 -0.97916 -0.00056 0.00000 0.01143 0.01180 -0.96736 D60 1.24758 -0.00053 0.00000 0.00601 0.00634 1.25393 D61 -2.93749 -0.00040 0.00000 0.01461 0.01487 -2.92263 D62 -3.09135 -0.00041 0.00000 0.00755 0.00749 -3.08387 D63 -0.86461 -0.00038 0.00000 0.00213 0.00203 -0.86258 D64 1.23350 -0.00025 0.00000 0.01073 0.01055 1.24405 D65 -0.00426 0.00054 0.00000 0.00656 0.00648 0.00222 D66 -2.37171 0.00093 0.00000 0.01420 0.01382 -2.35789 D67 1.89361 0.00005 0.00000 0.00835 0.00770 1.90131 D68 -0.06506 0.00040 0.00000 -0.00667 -0.00681 -0.07188 D69 -1.82283 0.00020 0.00000 -0.02999 -0.02995 -1.85278 D70 1.82836 -0.00139 0.00000 -0.01135 -0.01147 1.81689 D71 1.70878 0.00044 0.00000 0.01525 0.01519 1.72396 D72 -0.04899 0.00024 0.00000 -0.00808 -0.00795 -0.05694 D73 -2.68099 -0.00136 0.00000 0.01056 0.01053 -2.67046 D74 -1.88195 0.00066 0.00000 -0.02388 -0.02379 -1.90574 D75 2.64347 0.00046 0.00000 -0.04721 -0.04693 2.59654 D76 0.01148 -0.00113 0.00000 -0.02857 -0.02845 -0.01697 D77 1.30055 -0.00143 0.00000 -0.03869 -0.03866 1.26189 D78 -1.87521 -0.00193 0.00000 -0.01847 -0.01848 -1.89369 D79 -2.06561 0.00040 0.00000 -0.03794 -0.03783 -2.10345 D80 -0.33868 0.00047 0.00000 -0.06776 -0.06763 -0.40630 D81 2.76875 -0.00003 0.00000 -0.04754 -0.04745 2.72130 D82 1.49760 0.00011 0.00000 -0.00043 -0.00044 1.49716 D83 -3.05865 0.00018 0.00000 -0.03026 -0.03023 -3.08888 D84 0.04877 -0.00032 0.00000 -0.01004 -0.01005 0.03872 D85 -1.13183 -0.00173 0.00000 -0.08292 -0.08298 -1.21481 D86 1.90080 0.00223 0.00000 0.05970 0.05953 1.96033 D87 -3.10081 -0.00174 0.00000 -0.08441 -0.08439 3.09798 D88 -0.06818 0.00222 0.00000 0.05821 0.05811 -0.01007 D89 0.51211 -0.00309 0.00000 -0.06129 -0.06113 0.45098 D90 -2.73845 0.00087 0.00000 0.08133 0.08138 -2.65707 D91 0.09845 -0.00238 0.00000 -0.06392 -0.06407 0.03438 D92 -3.12881 0.00069 0.00000 0.04798 0.04804 -3.08077 D93 -1.65941 0.00008 0.00000 0.05296 0.05287 -1.60654 D94 -0.09121 0.00166 0.00000 0.04624 0.04629 -0.04491 D95 3.02359 0.00125 0.00000 0.06194 0.06205 3.08564 Item Value Threshold Converged? Maximum Force 0.017340 0.000450 NO RMS Force 0.002954 0.000300 NO Maximum Displacement 0.074432 0.001800 NO RMS Displacement 0.017998 0.001200 NO Predicted change in Energy=-1.651029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128038 0.818671 -0.196902 2 6 0 -1.169795 -0.703553 -0.182318 3 6 0 0.150137 -1.335360 0.105100 4 6 0 1.327096 -0.706672 -0.296327 5 6 0 1.361875 0.690990 -0.293101 6 6 0 0.219653 1.376706 0.114178 7 1 0 0.132928 -2.419478 0.304757 8 1 0 -1.920165 -1.063953 0.574754 9 1 0 -1.514205 -1.071216 -1.188705 10 1 0 -1.426194 1.191542 -1.216480 11 1 0 -1.892369 1.228602 0.519145 12 1 0 2.247578 -1.286695 -0.454873 13 1 0 2.305728 1.227230 -0.466765 14 1 0 0.262764 2.459955 0.311693 15 6 0 0.408318 -0.703001 2.167609 16 1 0 1.309664 -1.314775 2.247626 17 6 0 0.366418 0.708696 2.169899 18 1 0 1.227147 1.370292 2.302576 19 6 0 -0.973080 1.100678 2.700082 20 6 0 -0.892149 -1.183933 2.717175 21 8 0 -1.366297 -2.279431 2.976907 22 8 0 -1.524880 2.161777 2.949926 23 8 0 -1.712848 -0.067313 2.992547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522866 0.000000 3 C 2.522853 1.491311 0.000000 4 C 2.892099 2.499495 1.393422 0.000000 5 C 2.495040 2.892469 2.394362 1.398098 0.000000 6 C 1.491458 2.519118 2.712972 2.394871 1.393109 7 H 3.511026 2.208785 1.102484 2.172797 3.397463 8 H 2.183390 1.125212 2.140183 3.380996 3.821620 9 H 2.168979 1.125437 2.124556 3.000371 3.489887 10 H 1.125819 2.174078 3.258316 3.468501 2.979347 11 H 1.124708 2.178849 3.304113 3.843856 3.396891 12 H 3.986715 3.477467 2.171451 1.099478 2.172988 13 H 3.468501 3.985987 3.397127 2.174108 1.099351 14 H 2.210614 3.507714 3.802603 3.395588 2.168654 15 C 3.204183 2.830653 2.172666 2.629667 2.984556 16 H 4.058288 3.525045 2.436257 2.615682 3.237455 17 C 2.801293 3.144412 2.913476 3.001406 2.656618 18 H 3.478300 4.027513 3.648205 3.328372 2.686474 19 C 2.914799 3.406196 3.732268 4.187575 3.818246 20 C 3.543714 2.952103 2.816420 3.772800 4.202109 21 O 4.441629 3.535917 3.382028 4.521283 5.192232 22 O 3.444408 4.259948 4.809229 5.186514 4.584081 23 O 3.361482 3.283212 3.662787 4.524018 4.563380 6 7 8 9 10 6 C 0.000000 7 H 3.801954 0.000000 8 H 3.278379 2.474982 0.000000 9 H 3.270488 2.600248 1.809598 0.000000 10 H 2.124559 4.217166 2.922291 2.264639 0.000000 11 H 2.155590 4.178071 2.293397 2.889450 1.797523 12 H 3.395586 2.516343 4.298817 3.838744 4.496477 13 H 2.170609 4.314486 4.918582 4.516187 3.806650 14 H 1.101953 4.881166 4.153590 4.228236 2.607060 15 C 2.928712 2.548009 2.844170 3.885424 4.290313 16 H 3.603303 2.525830 3.645985 4.454428 5.076078 17 C 2.166510 3.649486 3.303821 4.240879 3.861885 18 H 2.409184 4.421646 4.337797 5.066065 4.410887 19 C 2.861067 4.399128 3.177988 4.486937 3.943732 20 C 3.816880 2.897777 2.379322 3.956710 4.626200 21 O 4.906913 3.067192 2.748544 4.339814 5.443871 22 O 3.420702 5.543748 4.025298 5.251726 4.279022 23 O 3.755631 4.020421 2.623355 4.304666 4.402590 11 12 13 14 15 11 H 0.000000 12 H 4.941112 0.000000 13 H 4.312312 2.514626 0.000000 14 H 2.490756 4.308654 2.509843 0.000000 15 C 3.426613 3.255915 3.777020 3.670137 0.000000 16 H 4.439529 2.860764 3.849916 4.369488 1.092288 17 C 2.845594 3.796021 3.313880 2.555500 1.412321 18 H 3.596119 3.962875 2.975408 2.465972 2.233213 19 C 2.370219 5.101561 4.560210 3.013196 2.333462 20 C 3.413517 4.464340 5.116405 4.516425 1.491487 21 O 4.315511 5.081607 6.135089 5.676177 2.507858 22 O 2.629555 6.141340 5.217347 3.200758 3.543477 23 O 2.798096 5.390415 5.458172 4.180563 2.363042 16 17 18 19 20 16 H 0.000000 17 C 2.233873 0.000000 18 H 2.686896 1.093693 0.000000 19 C 3.354109 1.492983 2.252044 0.000000 20 C 2.255122 2.337852 3.344753 2.286108 0.000000 21 O 2.936525 3.547178 4.527819 3.414145 1.221635 22 O 4.540295 2.509362 2.935841 1.221817 3.412961 23 O 3.353602 2.366916 3.344598 1.413151 1.412876 21 22 23 21 O 0.000000 22 O 4.444121 0.000000 23 O 2.239154 2.237408 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009979 -0.840762 1.385463 2 6 0 0.905849 0.675695 1.478388 3 6 0 1.304019 1.380417 0.225856 4 6 0 2.278757 0.830884 -0.604521 5 6 0 2.358282 -0.561995 -0.695304 6 6 0 1.456949 -1.322298 0.046513 7 1 0 1.073766 2.457787 0.184294 8 1 0 -0.143967 0.976723 1.749257 9 1 0 1.576981 1.039985 2.305119 10 1 0 1.750249 -1.212533 2.147864 11 1 0 0.023821 -1.308653 1.656645 12 1 0 2.858184 1.467919 -1.288116 13 1 0 3.014164 -1.037352 -1.438558 14 1 0 1.359412 -2.404367 -0.137644 15 6 0 -0.305625 0.727833 -1.079386 16 1 0 0.057753 1.391128 -1.867479 17 6 0 -0.263809 -0.683645 -1.104521 18 1 0 0.092411 -1.294598 -1.938792 19 6 0 -1.384969 -1.164849 -0.244031 20 6 0 -1.463796 1.119823 -0.225268 21 8 0 -1.979511 2.180017 0.094761 22 8 0 -1.832277 -2.261497 0.056163 23 8 0 -2.067786 -0.048852 0.290110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218083 0.8769555 0.6712703 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 470.2854636913 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000411 0.002560 0.001731 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499289964972E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374402 -0.000084649 0.000756278 2 6 0.001702614 -0.000486012 0.001001012 3 6 -0.000173242 0.000461766 0.000885350 4 6 -0.000163435 0.001465142 -0.000496702 5 6 0.000409985 -0.001644018 -0.000986225 6 6 -0.002872522 -0.000631695 0.000623816 7 1 -0.000118480 -0.000040076 -0.001058148 8 1 -0.001460278 0.000809642 -0.001964864 9 1 -0.000065855 -0.000405270 0.000487559 10 1 0.000678412 -0.000328408 -0.000174531 11 1 -0.000052092 0.000041160 -0.000686158 12 1 0.000081979 0.000164988 -0.000136710 13 1 0.000394461 -0.000373310 0.000733890 14 1 -0.000521035 0.000181130 -0.000434442 15 6 -0.003143675 0.002367432 0.000679715 16 1 -0.000395359 -0.000314498 0.000509956 17 6 -0.001887631 -0.002096454 0.002111924 18 1 -0.000732029 -0.000059942 -0.000324596 19 6 0.001191943 -0.001645904 0.002411330 20 6 0.000565149 0.002446557 -0.000018270 21 8 0.001099466 0.003416276 -0.001317758 22 8 0.001330022 -0.003395232 -0.001756379 23 8 0.003757199 0.000151374 -0.000846050 ------------------------------------------------------------------- Cartesian Forces: Max 0.003757199 RMS 0.001337640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004217806 RMS 0.000884603 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 --- -0.04445 0.00346 0.01247 0.01412 0.01715 Eigenvalues --- 0.01812 0.01988 0.02204 0.02444 0.02903 Eigenvalues --- 0.03121 0.03461 0.03588 0.03721 0.04002 Eigenvalues --- 0.04518 0.04747 0.04950 0.05386 0.06321 Eigenvalues --- 0.06805 0.06975 0.07362 0.07397 0.08459 Eigenvalues --- 0.08570 0.08881 0.09321 0.09820 0.10122 Eigenvalues --- 0.11087 0.12426 0.13232 0.14235 0.15697 Eigenvalues --- 0.16018 0.17588 0.18911 0.19458 0.24816 Eigenvalues --- 0.24994 0.26140 0.27297 0.29594 0.30656 Eigenvalues --- 0.35138 0.35179 0.35602 0.35630 0.35985 Eigenvalues --- 0.36166 0.36177 0.36195 0.36225 0.36398 Eigenvalues --- 0.36635 0.36753 0.38267 0.41095 0.44810 Eigenvalues --- 0.48571 0.88055 0.882961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D90 D80 D32 1 0.43625 0.42246 -0.18902 0.18637 -0.18204 D89 D75 D31 D25 D19 1 -0.17654 0.17354 -0.16335 0.16213 0.16072 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00267 0.02056 -0.00056 -0.04445 2 R2 0.02366 0.01518 -0.00025 0.00346 3 R3 -0.01548 0.00528 -0.00019 0.01247 4 R4 -0.01342 0.00837 -0.00018 0.01412 5 R5 -0.00179 0.01597 -0.00009 0.01715 6 R6 -0.00917 0.01193 -0.00060 0.01812 7 R7 -0.01351 0.00593 -0.00079 0.01988 8 R8 0.06525 -0.05371 0.00040 0.02204 9 R9 -0.00831 0.00044 -0.00067 0.02444 10 R10 -0.25504 0.42246 0.00006 0.02903 11 R11 -0.03997 0.09831 0.00014 0.03121 12 R12 -0.00780 0.00627 -0.00035 0.03461 13 R13 0.06449 -0.05052 0.00039 0.03588 14 R14 -0.00779 0.00654 -0.00070 0.03721 15 R15 -0.00824 0.00267 0.00031 0.04002 16 R16 -0.31316 0.43625 -0.00027 0.04518 17 R17 0.23335 -0.12332 0.00072 0.04747 18 R18 -0.00516 -0.00258 -0.00031 0.04950 19 R19 0.00556 -0.07097 0.00016 0.05386 20 R20 0.01516 0.02669 -0.00075 0.06321 21 R21 -0.00533 -0.00402 -0.00091 0.06805 22 R22 0.01510 0.02648 0.00059 0.06975 23 R23 0.01476 0.00687 -0.00038 0.07362 24 R24 -0.00273 0.02172 -0.00029 0.07397 25 R25 0.01469 0.00455 0.00074 0.08459 26 R26 0.00258 0.01951 0.00037 0.08570 27 A1 -0.01034 0.01459 -0.00067 0.08881 28 A2 -0.00048 0.00160 -0.00049 0.09321 29 A3 -0.00042 -0.00184 0.00190 0.09820 30 A4 -0.00910 0.00316 0.00009 0.10122 31 A5 0.00941 -0.01044 0.00004 0.11087 32 A6 0.01225 -0.00842 0.00123 0.12426 33 A7 -0.03499 0.02458 -0.00076 0.13232 34 A8 0.03301 -0.00015 0.00115 0.14235 35 A9 -0.00423 -0.00652 0.00007 0.15697 36 A10 -0.02036 -0.01660 -0.00066 0.16018 37 A11 0.02710 -0.00851 0.00027 0.17588 38 A12 0.00131 0.00617 0.00012 0.18911 39 A13 -0.03458 0.04068 -0.00115 0.19458 40 A14 -0.00803 0.00479 -0.00026 0.24816 41 A15 0.05738 -0.07135 -0.00037 0.24994 42 A16 -0.01651 0.00862 0.00107 0.26140 43 A17 0.10190 -0.07227 -0.00137 0.27297 44 A18 0.00099 -0.00384 -0.00033 0.29594 45 A19 -0.02656 0.02159 -0.00333 0.30656 46 A20 0.00955 0.00306 -0.00005 0.35138 47 A21 0.01903 -0.02704 -0.00534 0.35179 48 A22 -0.02831 0.01527 0.00022 0.35602 49 A23 0.01630 -0.02332 -0.00050 0.35630 50 A24 0.01325 0.00738 0.00176 0.35985 51 A25 -0.03730 0.04384 -0.00043 0.36166 52 A26 -0.01057 0.00690 -0.00079 0.36177 53 A27 0.03891 -0.04080 -0.00013 0.36195 54 A28 -0.01554 0.00777 -0.00205 0.36225 55 A29 0.08769 -0.08054 -0.00081 0.36398 56 A30 0.03521 -0.02798 0.00039 0.36635 57 A31 -0.04530 0.09559 -0.00047 0.36753 58 A32 0.09127 -0.08958 -0.00019 0.38267 59 A33 -0.00717 0.00746 -0.00299 0.41095 60 A34 0.08683 -0.05788 -0.00177 0.44810 61 A35 -0.04948 0.04269 -0.00493 0.48571 62 A36 -0.02389 0.01020 -0.00091 0.88055 63 A37 -0.01167 0.01735 -0.00553 0.88296 64 A38 0.02182 -0.01901 0.000001000.00000 65 A39 0.06953 -0.06744 0.000001000.00000 66 A40 0.07389 -0.05518 0.000001000.00000 67 A41 -0.05306 0.04245 0.000001000.00000 68 A42 -0.00638 0.01331 0.000001000.00000 69 A43 -0.02937 0.02056 0.000001000.00000 70 A44 -0.02962 0.01185 0.000001000.00000 71 A45 0.01967 -0.01284 0.000001000.00000 72 A46 0.01003 0.00131 0.000001000.00000 73 A47 -0.08424 0.04845 0.000001000.00000 74 A48 0.01167 -0.01550 0.000001000.00000 75 A49 0.08805 -0.00704 0.000001000.00000 76 A50 -0.02552 0.01288 0.000001000.00000 77 A51 0.02154 -0.01454 0.000001000.00000 78 A52 0.00406 0.00127 0.000001000.00000 79 A53 -0.02157 -0.00434 0.000001000.00000 80 D1 0.01660 -0.01557 0.000001000.00000 81 D2 -0.01012 -0.01975 0.000001000.00000 82 D3 0.00801 -0.01621 0.000001000.00000 83 D4 -0.00216 -0.00079 0.000001000.00000 84 D5 -0.02888 -0.00496 0.000001000.00000 85 D6 -0.01075 -0.00143 0.000001000.00000 86 D7 0.01210 -0.01106 0.000001000.00000 87 D8 -0.01463 -0.01524 0.000001000.00000 88 D9 0.00350 -0.01170 0.000001000.00000 89 D10 0.13094 -0.12995 0.000001000.00000 90 D11 -0.04503 0.03084 0.000001000.00000 91 D12 0.01334 -0.02121 0.000001000.00000 92 D13 0.14448 -0.14344 0.000001000.00000 93 D14 -0.03149 0.01734 0.000001000.00000 94 D15 0.02688 -0.03470 0.000001000.00000 95 D16 0.13004 -0.12970 0.000001000.00000 96 D17 -0.04592 0.03108 0.000001000.00000 97 D18 0.01244 -0.02096 0.000001000.00000 98 D19 -0.18686 0.16072 0.000001000.00000 99 D20 -0.01054 0.00087 0.000001000.00000 100 D21 -0.04012 0.04207 0.000001000.00000 101 D22 -0.18996 0.15618 0.000001000.00000 102 D23 -0.01364 -0.00367 0.000001000.00000 103 D24 -0.04322 0.03753 0.000001000.00000 104 D25 -0.19541 0.16213 0.000001000.00000 105 D26 -0.01910 0.00227 0.000001000.00000 106 D27 -0.04868 0.04348 0.000001000.00000 107 D28 0.04666 0.03619 0.000001000.00000 108 D29 0.01078 0.05566 0.000001000.00000 109 D30 0.03289 0.04048 0.000001000.00000 110 D31 0.21541 -0.16335 0.000001000.00000 111 D32 0.23077 -0.18204 0.000001000.00000 112 D33 0.03235 0.00362 0.000001000.00000 113 D34 0.04771 -0.01506 0.000001000.00000 114 D35 0.09296 -0.04345 0.000001000.00000 115 D36 0.10833 -0.06214 0.000001000.00000 116 D37 0.01519 -0.04343 0.000001000.00000 117 D38 -0.00440 -0.03040 0.000001000.00000 118 D39 0.01419 -0.03168 0.000001000.00000 119 D40 0.01075 -0.02830 0.000001000.00000 120 D41 -0.00884 -0.01527 0.000001000.00000 121 D42 0.00975 -0.01655 0.000001000.00000 122 D43 0.01063 -0.03173 0.000001000.00000 123 D44 -0.00896 -0.01869 0.000001000.00000 124 D45 0.00963 -0.01998 0.000001000.00000 125 D46 -0.05285 0.00551 0.000001000.00000 126 D47 -0.04256 0.00126 0.000001000.00000 127 D48 -0.06724 0.02115 0.000001000.00000 128 D49 -0.05695 0.01690 0.000001000.00000 129 D50 -0.11388 0.14219 0.000001000.00000 130 D51 0.06861 -0.02558 0.000001000.00000 131 D52 -0.02317 0.05481 0.000001000.00000 132 D53 -0.12445 0.14921 0.000001000.00000 133 D54 0.05804 -0.01856 0.000001000.00000 134 D55 -0.03374 0.06183 0.000001000.00000 135 D56 -0.00054 -0.02073 0.000001000.00000 136 D57 -0.02529 -0.00593 0.000001000.00000 137 D58 -0.03285 -0.00512 0.000001000.00000 138 D59 0.01260 -0.04177 0.000001000.00000 139 D60 -0.01215 -0.02697 0.000001000.00000 140 D61 -0.01970 -0.02617 0.000001000.00000 141 D62 0.00554 -0.02934 0.000001000.00000 142 D63 -0.01922 -0.01455 0.000001000.00000 143 D64 -0.02677 -0.01374 0.000001000.00000 144 D65 -0.07252 -0.00256 0.000001000.00000 145 D66 -0.03737 -0.02000 0.000001000.00000 146 D67 -0.04214 -0.02261 0.000001000.00000 147 D68 -0.00948 0.03488 0.000001000.00000 148 D69 -0.09310 0.11863 0.000001000.00000 149 D70 0.08079 -0.02991 0.000001000.00000 150 D71 0.08177 -0.05712 0.000001000.00000 151 D72 -0.00185 0.02663 0.000001000.00000 152 D73 0.17204 -0.12191 0.000001000.00000 153 D74 -0.09916 0.08979 0.000001000.00000 154 D75 -0.18279 0.17354 0.000001000.00000 155 D76 -0.00890 0.02500 0.000001000.00000 156 D77 -0.04640 0.04700 0.000001000.00000 157 D78 -0.03820 0.00896 0.000001000.00000 158 D79 -0.13029 0.15754 0.000001000.00000 159 D80 -0.20262 0.18637 0.000001000.00000 160 D81 -0.19443 0.14833 0.000001000.00000 161 D82 0.04869 0.00861 0.000001000.00000 162 D83 -0.02364 0.03744 0.000001000.00000 163 D84 -0.01545 -0.00060 0.000001000.00000 164 D85 0.08659 -0.06842 0.000001000.00000 165 D86 0.08325 -0.08090 0.000001000.00000 166 D87 0.03430 -0.02932 0.000001000.00000 167 D88 0.03097 -0.04180 0.000001000.00000 168 D89 0.20627 -0.17654 0.000001000.00000 169 D90 0.20294 -0.18902 0.000001000.00000 170 D91 -0.04118 0.04134 0.000001000.00000 171 D92 -0.04290 0.03121 0.000001000.00000 172 D93 0.09725 -0.07601 0.000001000.00000 173 D94 0.03528 -0.02516 0.000001000.00000 174 D95 0.04145 -0.05506 0.000001000.00000 RFO step: Lambda0=7.009631542D-06 Lambda=-5.22185526D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00825865 RMS(Int)= 0.00004804 Iteration 2 RMS(Cart)= 0.00005284 RMS(Int)= 0.00001373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87780 -0.00115 0.00000 -0.00396 -0.00397 2.87383 R2 2.81845 -0.00161 0.00000 -0.00415 -0.00417 2.81428 R3 2.12749 -0.00013 0.00000 -0.00001 -0.00001 2.12747 R4 2.12539 -0.00039 0.00000 -0.00118 -0.00118 2.12421 R5 2.81817 -0.00106 0.00000 -0.00220 -0.00222 2.81595 R6 2.12634 -0.00077 0.00000 -0.00276 -0.00276 2.12358 R7 2.12677 -0.00028 0.00000 -0.00077 -0.00077 2.12600 R8 2.63319 -0.00021 0.00000 -0.00086 -0.00086 2.63233 R9 2.08339 -0.00015 0.00000 -0.00022 -0.00022 2.08317 R10 4.10574 0.00018 0.00000 0.01004 0.01002 4.11576 R11 2.64202 -0.00192 0.00000 -0.00078 -0.00076 2.64126 R12 2.07771 0.00000 0.00000 0.00027 0.00027 2.07798 R13 2.63259 0.00098 0.00000 0.00280 0.00281 2.63540 R14 2.07747 0.00004 0.00000 0.00035 0.00035 2.07782 R15 2.08239 0.00008 0.00000 0.00039 0.00039 2.08278 R16 4.09411 0.00050 0.00000 0.01595 0.01595 4.11006 R17 4.49627 0.00134 0.00000 -0.00742 -0.00739 4.48888 R18 2.06413 -0.00011 0.00000 -0.00030 -0.00030 2.06383 R19 2.66890 -0.00322 0.00000 -0.00844 -0.00845 2.66045 R20 2.81850 -0.00374 0.00000 -0.01167 -0.01167 2.80683 R21 2.06678 -0.00065 0.00000 -0.00187 -0.00187 2.06491 R22 2.82133 -0.00422 0.00000 -0.01215 -0.01214 2.80919 R23 2.30890 -0.00391 0.00000 -0.00430 -0.00430 2.30460 R24 2.67047 -0.00421 0.00000 -0.00971 -0.00970 2.66077 R25 2.30856 -0.00377 0.00000 -0.00440 -0.00440 2.30416 R26 2.66995 -0.00405 0.00000 -0.01048 -0.01048 2.65947 A1 1.97880 -0.00019 0.00000 -0.00024 -0.00028 1.97851 A2 1.90972 0.00011 0.00000 -0.00359 -0.00359 1.90613 A3 1.91728 -0.00002 0.00000 0.00313 0.00313 1.92041 A4 1.87998 -0.00017 0.00000 -0.00340 -0.00339 1.87659 A5 1.92294 0.00025 0.00000 0.00308 0.00308 1.92602 A6 1.85030 0.00003 0.00000 0.00089 0.00089 1.85119 A7 1.98347 0.00021 0.00000 0.00136 0.00138 1.98484 A8 1.92292 -0.00068 0.00000 -0.00769 -0.00771 1.91520 A9 1.90326 0.00031 0.00000 0.00120 0.00120 1.90447 A10 1.90167 0.00064 0.00000 0.00906 0.00906 1.91073 A11 1.88052 -0.00041 0.00000 -0.00406 -0.00407 1.87645 A12 1.86810 -0.00008 0.00000 0.00012 0.00014 1.86824 A13 2.09545 0.00007 0.00000 -0.00040 -0.00041 2.09504 A14 2.02382 -0.00023 0.00000 -0.00153 -0.00153 2.02229 A15 1.73638 0.00017 0.00000 -0.00113 -0.00114 1.73523 A16 2.10485 0.00003 0.00000 -0.00002 -0.00002 2.10482 A17 1.61260 -0.00020 0.00000 0.00216 0.00218 1.61478 A18 1.68720 0.00040 0.00000 0.00435 0.00435 1.69155 A19 2.06166 -0.00025 0.00000 -0.00062 -0.00064 2.06102 A20 2.10676 0.00030 0.00000 0.00175 0.00175 2.10851 A21 2.10237 -0.00007 0.00000 -0.00216 -0.00216 2.10020 A22 2.06275 -0.00001 0.00000 -0.00081 -0.00083 2.06192 A23 2.10438 -0.00038 0.00000 -0.00395 -0.00397 2.10041 A24 2.10601 0.00037 0.00000 0.00321 0.00319 2.10920 A25 2.08947 -0.00003 0.00000 -0.00117 -0.00116 2.08831 A26 2.02700 -0.00023 0.00000 -0.00262 -0.00263 2.02436 A27 1.71505 0.00074 0.00000 0.00753 0.00750 1.72255 A28 2.09924 0.00014 0.00000 0.00233 0.00233 2.10157 A29 1.64095 -0.00054 0.00000 -0.00483 -0.00482 1.63613 A30 1.70154 0.00014 0.00000 0.00134 0.00136 1.70290 A31 1.91119 -0.00123 0.00000 -0.00236 -0.00240 1.90879 A32 1.57538 -0.00031 0.00000 -0.00010 -0.00011 1.57527 A33 1.86391 0.00044 0.00000 0.00126 0.00125 1.86517 A34 1.72372 0.00004 0.00000 -0.00324 -0.00325 1.72047 A35 2.19469 0.00034 0.00000 0.00409 0.00409 2.19878 A36 2.10821 0.00011 0.00000 -0.00273 -0.00272 2.10548 A37 1.87113 -0.00051 0.00000 -0.00060 -0.00061 1.87053 A38 1.88459 -0.00020 0.00000 -0.00156 -0.00158 1.88301 A39 1.55270 0.00009 0.00000 -0.00246 -0.00245 1.55025 A40 1.76728 0.00008 0.00000 -0.00192 -0.00192 1.76536 A41 2.19137 0.00046 0.00000 0.00650 0.00651 2.19787 A42 1.86463 -0.00018 0.00000 -0.00082 -0.00084 1.86379 A43 2.09924 -0.00027 0.00000 -0.00260 -0.00260 2.09664 A44 2.35438 -0.00022 0.00000 -0.00019 -0.00018 2.35420 A45 1.90304 0.00061 0.00000 0.00207 0.00205 1.90509 A46 2.02534 -0.00036 0.00000 -0.00182 -0.00181 2.02353 A47 1.59949 0.00068 0.00000 0.00707 0.00707 1.60656 A48 1.63982 -0.00089 0.00000 -0.01126 -0.01127 1.62855 A49 1.45521 0.00064 0.00000 0.00978 0.00978 1.46499 A50 2.35451 -0.00006 0.00000 0.00030 0.00032 2.35483 A51 1.90017 0.00056 0.00000 0.00211 0.00206 1.90223 A52 2.02843 -0.00050 0.00000 -0.00246 -0.00243 2.02600 A53 1.88472 -0.00046 0.00000 -0.00198 -0.00201 1.88271 D1 -0.02580 -0.00021 0.00000 -0.01124 -0.01125 -0.03704 D2 2.11387 0.00026 0.00000 -0.00424 -0.00427 2.10961 D3 -2.12385 -0.00005 0.00000 -0.00781 -0.00782 -2.13167 D4 2.07307 -0.00047 0.00000 -0.01826 -0.01826 2.05481 D5 -2.07045 0.00000 0.00000 -0.01126 -0.01128 -2.08173 D6 -0.02499 -0.00031 0.00000 -0.01484 -0.01483 -0.03982 D7 -2.18563 -0.00039 0.00000 -0.01748 -0.01747 -2.20311 D8 -0.04596 0.00009 0.00000 -0.01048 -0.01049 -0.05646 D9 1.99949 -0.00022 0.00000 -0.01405 -0.01405 1.98545 D10 0.58772 0.00023 0.00000 0.00862 0.00862 0.59634 D11 -2.93890 -0.00007 0.00000 0.00517 0.00519 -2.93371 D12 -1.14830 0.00043 0.00000 0.01005 0.01006 -1.13824 D13 -1.52794 0.00033 0.00000 0.01568 0.01567 -1.51228 D14 1.22862 0.00003 0.00000 0.01223 0.01224 1.24086 D15 3.01922 0.00053 0.00000 0.01711 0.01710 3.03633 D16 2.74446 0.00026 0.00000 0.01490 0.01488 2.75935 D17 -0.78216 -0.00004 0.00000 0.01144 0.01145 -0.77070 D18 1.00844 0.00046 0.00000 0.01633 0.01632 1.02477 D19 -0.54542 -0.00019 0.00000 0.00538 0.00539 -0.54003 D20 2.95631 0.00018 0.00000 0.01111 0.01111 2.96742 D21 1.17157 -0.00031 0.00000 0.00715 0.00716 1.17873 D22 -2.69675 0.00006 0.00000 0.00761 0.00762 -2.68913 D23 0.80498 0.00043 0.00000 0.01334 0.01334 0.81832 D24 -0.97976 -0.00006 0.00000 0.00938 0.00939 -0.97037 D25 1.56544 0.00004 0.00000 0.00492 0.00492 1.57037 D26 -1.21601 0.00042 0.00000 0.01065 0.01065 -1.20537 D27 -3.00075 -0.00008 0.00000 0.00668 0.00669 -2.99406 D28 -1.49391 -0.00030 0.00000 -0.01213 -0.01210 -1.50601 D29 0.69315 -0.00005 0.00000 -0.00937 -0.00937 0.68378 D30 2.72211 -0.00025 0.00000 -0.00944 -0.00942 2.71269 D31 0.58306 0.00022 0.00000 0.00395 0.00395 0.58701 D32 -2.72634 0.00012 0.00000 -0.00316 -0.00317 -2.72952 D33 -2.93551 -0.00022 0.00000 -0.00236 -0.00236 -2.93787 D34 0.03827 -0.00032 0.00000 -0.00948 -0.00948 0.02879 D35 -1.20424 0.00013 0.00000 0.00404 0.00405 -1.20019 D36 1.76954 0.00003 0.00000 -0.00308 -0.00307 1.76647 D37 3.03783 -0.00021 0.00000 -0.00889 -0.00889 3.02894 D38 -1.01645 0.00014 0.00000 -0.00424 -0.00424 -1.02069 D39 0.92174 -0.00027 0.00000 -0.00577 -0.00579 0.91595 D40 -1.13320 -0.00016 0.00000 -0.00900 -0.00901 -1.14221 D41 1.09570 0.00019 0.00000 -0.00435 -0.00436 1.09134 D42 3.03389 -0.00022 0.00000 -0.00588 -0.00591 3.02799 D43 0.98191 -0.00012 0.00000 -0.00815 -0.00814 0.97377 D44 -3.07238 0.00024 0.00000 -0.00350 -0.00349 -3.07587 D45 -1.13418 -0.00017 0.00000 -0.00503 -0.00504 -1.13922 D46 0.00271 -0.00019 0.00000 -0.00778 -0.00779 -0.00508 D47 2.99343 -0.00028 0.00000 -0.01906 -0.01904 2.97439 D48 -2.97151 -0.00013 0.00000 -0.00107 -0.00109 -2.97260 D49 0.01921 -0.00022 0.00000 -0.01235 -0.01234 0.00687 D50 -0.60146 -0.00014 0.00000 0.00140 0.00141 -0.60005 D51 2.94123 0.00026 0.00000 0.00614 0.00614 2.94737 D52 1.17687 0.00040 0.00000 0.00708 0.00706 1.18392 D53 2.69116 0.00002 0.00000 0.01334 0.01336 2.70452 D54 -0.04934 0.00042 0.00000 0.01807 0.01809 -0.03125 D55 -1.81370 0.00055 0.00000 0.01901 0.01901 -1.79469 D56 1.14138 -0.00039 0.00000 -0.00841 -0.00841 1.13297 D57 -2.92051 0.00010 0.00000 -0.00274 -0.00274 -2.92325 D58 -0.81388 -0.00015 0.00000 -0.00612 -0.00612 -0.81999 D59 -0.96736 -0.00036 0.00000 -0.00746 -0.00745 -0.97481 D60 1.25393 0.00012 0.00000 -0.00179 -0.00178 1.25215 D61 -2.92263 -0.00012 0.00000 -0.00517 -0.00516 -2.92778 D62 -3.08387 -0.00042 0.00000 -0.00911 -0.00911 -3.09297 D63 -0.86258 0.00006 0.00000 -0.00343 -0.00343 -0.86601 D64 1.24405 -0.00018 0.00000 -0.00682 -0.00681 1.23725 D65 0.00222 0.00009 0.00000 0.01040 0.01038 0.01261 D66 -2.35789 0.00016 0.00000 0.01044 0.01043 -2.34747 D67 1.90131 0.00057 0.00000 0.01164 0.01166 1.91297 D68 -0.07188 0.00038 0.00000 0.00676 0.00675 -0.06513 D69 -1.85278 0.00020 0.00000 0.00811 0.00811 -1.84467 D70 1.81689 0.00030 0.00000 0.00355 0.00353 1.82042 D71 1.72396 0.00049 0.00000 0.00958 0.00957 1.73354 D72 -0.05694 0.00031 0.00000 0.01093 0.01094 -0.04601 D73 -2.67046 0.00041 0.00000 0.00637 0.00636 -2.66410 D74 -1.90574 0.00036 0.00000 0.01011 0.01011 -1.89562 D75 2.59654 0.00018 0.00000 0.01146 0.01148 2.60802 D76 -0.01697 0.00028 0.00000 0.00690 0.00690 -0.01007 D77 1.26189 -0.00035 0.00000 -0.01048 -0.01047 1.25142 D78 -1.89369 -0.00066 0.00000 -0.01438 -0.01439 -1.90807 D79 -2.10345 0.00056 0.00000 0.00104 0.00104 -2.10240 D80 -0.40630 -0.00003 0.00000 -0.00778 -0.00778 -0.41409 D81 2.72130 -0.00034 0.00000 -0.01168 -0.01170 2.70960 D82 1.49716 0.00059 0.00000 -0.00171 -0.00171 1.49544 D83 -3.08888 0.00000 0.00000 -0.01054 -0.01054 -3.09942 D84 0.03872 -0.00031 0.00000 -0.01444 -0.01446 0.02426 D85 -1.21481 0.00030 0.00000 0.00230 0.00229 -1.21252 D86 1.96033 -0.00040 0.00000 0.00003 0.00002 1.96035 D87 3.09798 0.00056 0.00000 0.00509 0.00510 3.10308 D88 -0.01007 -0.00015 0.00000 0.00283 0.00283 -0.00724 D89 0.45098 0.00039 0.00000 -0.00245 -0.00243 0.44855 D90 -2.65707 -0.00032 0.00000 -0.00471 -0.00470 -2.66177 D91 0.03438 -0.00005 0.00000 -0.01195 -0.01194 0.02244 D92 -3.08077 -0.00061 0.00000 -0.01375 -0.01374 -3.09451 D93 -1.60654 -0.00066 0.00000 0.00559 0.00557 -1.60097 D94 -0.04491 0.00022 0.00000 0.01621 0.01621 -0.02870 D95 3.08564 -0.00002 0.00000 0.01315 0.01314 3.09878 Item Value Threshold Converged? Maximum Force 0.004218 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.037544 0.001800 NO RMS Displacement 0.008257 0.001200 NO Predicted change in Energy=-2.603247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130766 0.815362 -0.203073 2 6 0 -1.170130 -0.704722 -0.180317 3 6 0 0.150084 -1.334424 0.104315 4 6 0 1.324790 -0.704223 -0.299751 5 6 0 1.358189 0.693052 -0.291997 6 6 0 0.212017 1.376107 0.113741 7 1 0 0.133589 -2.419432 0.298478 8 1 0 -1.922816 -1.053473 0.577739 9 1 0 -1.514676 -1.079443 -1.183594 10 1 0 -1.415803 1.178026 -1.230048 11 1 0 -1.903697 1.231105 0.499278 12 1 0 2.247610 -1.280903 -0.457882 13 1 0 2.306285 1.226919 -0.450361 14 1 0 0.248657 2.460001 0.310171 15 6 0 0.408434 -0.701725 2.172281 16 1 0 1.305413 -1.319339 2.254333 17 6 0 0.369939 0.705592 2.176717 18 1 0 1.228086 1.370086 2.303330 19 6 0 -0.961769 1.096997 2.708892 20 6 0 -0.890329 -1.177682 2.713419 21 8 0 -1.371502 -2.270384 2.960771 22 8 0 -1.511655 2.156774 2.957454 23 8 0 -1.700668 -0.064513 3.004602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520764 0.000000 3 C 2.521239 1.490137 0.000000 4 C 2.889333 2.497778 1.392967 0.000000 5 C 2.493545 2.891132 2.393166 1.397696 0.000000 6 C 1.489252 2.515284 2.711255 2.395207 1.394596 7 H 3.509137 2.206618 1.102367 2.172275 3.396449 8 H 2.174754 1.123749 2.144756 3.382146 3.817301 9 H 2.167740 1.125030 2.120177 2.997421 3.491423 10 H 1.125811 2.169569 3.247296 3.452415 2.968193 11 H 1.124082 2.178851 3.309978 3.847996 3.399341 12 H 3.984053 3.477064 2.172221 1.099619 2.171425 13 H 3.470425 3.986179 3.393722 2.171480 1.099536 14 H 2.207048 3.502714 3.801284 3.397409 2.171585 15 C 3.211386 2.833124 2.177966 2.636410 2.986655 16 H 4.065804 3.526130 2.440818 2.627183 3.245967 17 C 2.815593 3.149033 2.916308 3.005364 2.659200 18 H 3.486252 4.027999 3.648580 3.329886 2.685335 19 C 2.930429 3.411324 3.732539 4.186249 3.814540 20 C 3.540616 2.945452 2.813263 3.769630 4.193806 21 O 4.426024 3.515435 3.369062 4.511524 5.178191 22 O 3.454474 4.260329 4.805231 5.180744 4.575743 23 O 3.374632 3.291663 3.667373 4.525636 4.560491 6 7 8 9 10 6 C 0.000000 7 H 3.800842 0.000000 8 H 3.267364 2.484479 0.000000 9 H 3.270211 2.590152 1.808189 0.000000 10 H 2.120096 4.204606 2.916290 2.260111 0.000000 11 H 2.155438 4.185365 2.286005 2.884793 1.797617 12 H 3.395599 2.517421 4.303102 3.836930 4.479193 13 H 2.174034 4.310133 4.913499 4.522906 3.803188 14 H 1.102159 4.880804 4.139008 4.227097 2.605027 15 C 2.931476 2.556794 2.846228 3.886248 4.293851 16 H 3.611520 2.531550 3.647343 4.453066 5.077673 17 C 2.174948 3.653685 3.302690 4.246153 3.875322 18 H 2.413862 4.424681 4.333530 5.067699 4.417216 19 C 2.861902 4.401725 3.176467 4.493779 3.965850 20 C 3.807273 2.902119 2.375413 3.947933 4.623464 21 O 4.889786 3.061914 2.731970 4.314464 5.427380 22 O 3.415727 5.542440 4.017185 5.255605 4.301431 23 O 3.753775 4.029051 2.630029 4.313428 4.422365 11 12 13 14 15 11 H 0.000000 12 H 4.945674 0.000000 13 H 4.315759 2.508520 0.000000 14 H 2.485674 4.310463 2.516492 0.000000 15 C 3.446842 3.261254 3.768257 3.672805 0.000000 16 H 4.459077 2.871467 3.847147 4.379487 1.092131 17 C 2.873915 3.796435 3.304959 2.564499 1.407850 18 H 3.616903 3.961246 2.960713 2.473839 2.231906 19 C 2.405745 5.097351 4.547300 3.012769 2.323964 20 C 3.425141 4.462563 5.099995 4.506177 1.485311 21 O 4.313073 5.075847 6.114987 5.659252 2.500115 22 O 2.655784 6.133043 5.201394 3.193548 3.531891 23 O 2.827807 5.390483 5.446121 4.175284 2.355230 16 17 18 19 20 16 H 0.000000 17 C 2.231922 0.000000 18 H 2.690982 1.092703 0.000000 19 C 3.344460 1.486559 2.243775 0.000000 20 C 2.247690 2.328743 3.338709 2.275805 0.000000 21 O 2.927356 3.536070 4.521405 3.401555 1.219306 22 O 4.529195 2.501175 2.924540 1.219543 3.400617 23 O 3.342756 2.359210 3.335784 1.408020 1.407332 21 22 23 21 O 0.000000 22 O 4.429377 0.000000 23 O 2.230726 2.229812 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016097 -0.832408 1.393710 2 6 0 0.913135 0.682896 1.471017 3 6 0 1.311422 1.375790 0.213332 4 6 0 2.281323 0.815155 -0.614520 5 6 0 2.349873 -0.578375 -0.697767 6 6 0 1.447786 -1.327526 0.057156 7 1 0 1.090654 2.454875 0.168043 8 1 0 -0.135715 0.978408 1.745604 9 1 0 1.586415 1.056588 2.291224 10 1 0 1.770719 -1.191444 2.148090 11 1 0 0.036823 -1.300306 1.686375 12 1 0 2.861420 1.442056 -1.307082 13 1 0 2.989316 -1.058998 -1.452149 14 1 0 1.342488 -2.411290 -0.113493 15 6 0 -0.311335 0.721339 -1.083546 16 1 0 0.047192 1.383547 -1.874551 17 6 0 -0.275971 -0.685924 -1.103622 18 1 0 0.077982 -1.306681 -1.930288 19 6 0 -1.393165 -1.155804 -0.242838 20 6 0 -1.455715 1.119066 -0.224269 21 8 0 -1.958262 2.180565 0.103410 22 8 0 -1.841814 -2.247118 0.065431 23 8 0 -2.070922 -0.039947 0.284447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2253883 0.8774245 0.6731795 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 470.6014090018 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002278 -0.001456 0.002365 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501557935188E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025277 0.000673883 -0.000050636 2 6 0.000954817 -0.000812099 0.000924018 3 6 0.000792979 -0.000366245 -0.000958986 4 6 -0.000715025 -0.000506071 0.000683813 5 6 -0.001617552 0.001538780 0.000713548 6 6 0.001028576 -0.000288876 -0.001567283 7 1 -0.000016147 -0.000046981 -0.000565251 8 1 -0.001609273 -0.000468161 -0.001244038 9 1 -0.000413181 -0.000485386 0.000065626 10 1 0.000315172 0.000121012 -0.000360490 11 1 0.000039912 0.000050249 0.000027506 12 1 -0.000090312 -0.000005286 -0.000158031 13 1 -0.000076650 -0.000003264 0.000358497 14 1 -0.000070279 -0.000093510 -0.000062338 15 6 0.002480750 0.000300038 -0.000591656 16 1 0.000071768 -0.000353475 -0.000221038 17 6 0.002779946 -0.000124634 0.001064510 18 1 0.000217458 0.000192139 -0.000745558 19 6 0.000254194 0.001276061 0.001635699 20 6 0.000598234 -0.000397913 0.000737776 21 8 -0.001199984 -0.003056105 -0.000019048 22 8 -0.001301346 0.002578881 -0.000421680 23 8 -0.002449335 0.000276964 0.000755041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003056105 RMS 0.000993321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003208464 RMS 0.000632393 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04672 -0.01124 0.01068 0.01308 0.01656 Eigenvalues --- 0.01735 0.01900 0.02193 0.02575 0.02910 Eigenvalues --- 0.03134 0.03445 0.03551 0.03640 0.04008 Eigenvalues --- 0.04512 0.04705 0.04939 0.05400 0.06209 Eigenvalues --- 0.06707 0.06968 0.07367 0.07389 0.08402 Eigenvalues --- 0.08562 0.08867 0.09312 0.09550 0.10119 Eigenvalues --- 0.11074 0.12311 0.13270 0.14162 0.15664 Eigenvalues --- 0.15998 0.17602 0.18893 0.19534 0.24845 Eigenvalues --- 0.25020 0.26160 0.27364 0.29645 0.30998 Eigenvalues --- 0.35137 0.35602 0.35625 0.35756 0.36071 Eigenvalues --- 0.36166 0.36184 0.36195 0.36379 0.36632 Eigenvalues --- 0.36738 0.36914 0.38261 0.42050 0.45104 Eigenvalues --- 0.48801 0.88064 0.890441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D75 D90 D53 1 0.44247 0.41273 0.19554 -0.18174 0.17869 D32 D89 D19 D22 D25 1 -0.17464 -0.17461 0.16932 0.16525 0.16420 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00292 0.02185 0.00186 -0.04672 2 R2 0.02387 0.01219 -0.00160 -0.01124 3 R3 -0.01542 0.00715 0.00070 0.01068 4 R4 -0.01327 0.00655 -0.00027 0.01308 5 R5 -0.00140 0.01521 0.00036 0.01656 6 R6 -0.00884 0.00960 -0.00021 0.01735 7 R7 -0.01339 0.00613 0.00030 0.01900 8 R8 0.06525 -0.05421 0.00003 0.02193 9 R9 -0.00826 0.00037 0.00016 0.02575 10 R10 -0.25542 0.41273 0.00003 0.02910 11 R11 -0.04001 0.09816 -0.00004 0.03134 12 R12 -0.00779 0.00607 -0.00029 0.03445 13 R13 0.06415 -0.05632 0.00040 0.03551 14 R14 -0.00778 0.00588 -0.00035 0.03640 15 R15 -0.00823 0.00225 0.00049 0.04008 16 R16 -0.31374 0.44247 0.00010 0.04512 17 R17 0.23478 -0.14216 0.00064 0.04705 18 R18 -0.00511 -0.00133 -0.00017 0.04939 19 R19 0.00603 -0.06716 0.00016 0.05400 20 R20 0.01560 0.03539 -0.00066 0.06209 21 R21 -0.00518 -0.00393 0.00069 0.06707 22 R22 0.01582 0.03485 0.00017 0.06968 23 R23 0.01501 0.01160 0.00008 0.07367 24 R24 -0.00197 0.03060 -0.00001 0.07389 25 R25 0.01495 0.00986 0.00051 0.08402 26 R26 0.00335 0.02774 0.00037 0.08562 27 A1 -0.01023 0.01511 0.00052 0.08867 28 A2 -0.00015 -0.00910 -0.00031 0.09312 29 A3 -0.00084 0.00864 0.00100 0.09550 30 A4 -0.00915 -0.00777 0.00003 0.10119 31 A5 0.00942 -0.00479 -0.00011 0.11074 32 A6 0.01220 -0.00389 -0.00064 0.12311 33 A7 -0.03518 0.02047 -0.00062 0.13270 34 A8 0.03347 -0.01450 0.00085 0.14162 35 A9 -0.00427 -0.00495 0.00014 0.15664 36 A10 -0.02074 0.01115 0.00003 0.15998 37 A11 0.02728 -0.01683 -0.00017 0.17602 38 A12 0.00120 0.00374 -0.00001 0.18893 39 A13 -0.03476 0.03506 0.00048 0.19534 40 A14 -0.00815 0.00299 0.00068 0.24845 41 A15 0.05768 -0.06896 0.00063 0.25020 42 A16 -0.01705 0.00680 -0.00040 0.26160 43 A17 0.10175 -0.05852 0.00058 0.27364 44 A18 0.00051 0.00716 0.00083 0.29645 45 A19 -0.02645 0.02265 0.00139 0.30998 46 A20 0.00940 0.00248 0.00008 0.35137 47 A21 0.01922 -0.03031 0.00009 0.35602 48 A22 -0.02838 0.01219 -0.00031 0.35625 49 A23 0.01662 -0.02769 0.00128 0.35756 50 A24 0.01318 0.00930 -0.00067 0.36071 51 A25 -0.03761 0.03585 0.00000 0.36166 52 A26 -0.01074 0.00221 -0.00012 0.36184 53 A27 0.03864 -0.01935 0.00001 0.36195 54 A28 -0.01566 0.01211 -0.00015 0.36379 55 A29 0.08801 -0.08392 0.00034 0.36632 56 A30 0.03494 -0.02267 -0.00078 0.36738 57 A31 -0.04521 0.08949 0.00301 0.36914 58 A32 0.09130 -0.07774 -0.00018 0.38261 59 A33 -0.00737 0.00614 -0.00342 0.42050 60 A34 0.08720 -0.06351 -0.00248 0.45104 61 A35 -0.04969 0.04627 0.00194 0.48801 62 A36 -0.02328 0.00031 0.00039 0.88064 63 A37 -0.01174 0.01972 0.00440 0.89044 64 A38 0.02191 -0.01969 0.000001000.00000 65 A39 0.06941 -0.07176 0.000001000.00000 66 A40 0.07413 -0.06169 0.000001000.00000 67 A41 -0.05321 0.05100 0.000001000.00000 68 A42 -0.00622 0.01443 0.000001000.00000 69 A43 -0.02839 0.01570 0.000001000.00000 70 A44 -0.02938 0.01107 0.000001000.00000 71 A45 0.01927 -0.01466 0.000001000.00000 72 A46 0.01017 0.00376 0.000001000.00000 73 A47 -0.08490 0.05822 0.000001000.00000 74 A48 0.01250 -0.04889 0.000001000.00000 75 A49 0.08741 0.01756 0.000001000.00000 76 A50 -0.02563 0.01242 0.000001000.00000 77 A51 0.02136 -0.01685 0.000001000.00000 78 A52 0.00438 0.00404 0.000001000.00000 79 A53 -0.02168 -0.00174 0.000001000.00000 80 D1 0.01784 -0.05226 0.000001000.00000 81 D2 -0.00897 -0.03410 0.000001000.00000 82 D3 0.00914 -0.04073 0.000001000.00000 83 D4 -0.00052 -0.05865 0.000001000.00000 84 D5 -0.02733 -0.04048 0.000001000.00000 85 D6 -0.00922 -0.04712 0.000001000.00000 86 D7 0.01363 -0.06369 0.000001000.00000 87 D8 -0.01318 -0.04552 0.000001000.00000 88 D9 0.00492 -0.05216 0.000001000.00000 89 D10 0.13022 -0.08923 0.000001000.00000 90 D11 -0.04508 0.04800 0.000001000.00000 91 D12 0.01269 0.01229 0.000001000.00000 92 D13 0.14313 -0.08188 0.000001000.00000 93 D14 -0.03217 0.05535 0.000001000.00000 94 D15 0.02560 0.01965 0.000001000.00000 95 D16 0.12882 -0.07041 0.000001000.00000 96 D17 -0.04648 0.06682 0.000001000.00000 97 D18 0.01129 0.03112 0.000001000.00000 98 D19 -0.18746 0.16932 0.000001000.00000 99 D20 -0.01172 0.03923 0.000001000.00000 100 D21 -0.04081 0.06698 0.000001000.00000 101 D22 -0.19042 0.16525 0.000001000.00000 102 D23 -0.01468 0.03517 0.000001000.00000 103 D24 -0.04377 0.06292 0.000001000.00000 104 D25 -0.19591 0.16420 0.000001000.00000 105 D26 -0.02017 0.03411 0.000001000.00000 106 D27 -0.04926 0.06186 0.000001000.00000 107 D28 0.04766 -0.00398 0.000001000.00000 108 D29 0.01182 0.01967 0.000001000.00000 109 D30 0.03395 0.00762 0.000001000.00000 110 D31 0.21501 -0.13823 0.000001000.00000 111 D32 0.23086 -0.17464 0.000001000.00000 112 D33 0.03251 -0.00235 0.000001000.00000 113 D34 0.04836 -0.03876 0.000001000.00000 114 D35 0.09242 -0.02852 0.000001000.00000 115 D36 0.10826 -0.06493 0.000001000.00000 116 D37 0.01578 -0.06539 0.000001000.00000 117 D38 -0.00388 -0.04445 0.000001000.00000 118 D39 0.01473 -0.04571 0.000001000.00000 119 D40 0.01126 -0.05276 0.000001000.00000 120 D41 -0.00840 -0.03181 0.000001000.00000 121 D42 0.01021 -0.03307 0.000001000.00000 122 D43 0.01116 -0.05482 0.000001000.00000 123 D44 -0.00849 -0.03388 0.000001000.00000 124 D45 0.01012 -0.03514 0.000001000.00000 125 D46 -0.05188 -0.01777 0.000001000.00000 126 D47 -0.04092 -0.05959 0.000001000.00000 127 D48 -0.06665 0.01508 0.000001000.00000 128 D49 -0.05570 -0.02674 0.000001000.00000 129 D50 -0.11398 0.13307 0.000001000.00000 130 D51 0.06837 -0.00843 0.000001000.00000 131 D52 -0.02355 0.06724 0.000001000.00000 132 D53 -0.12530 0.17869 0.000001000.00000 133 D54 0.05705 0.03719 0.000001000.00000 134 D55 -0.03487 0.11286 0.000001000.00000 135 D56 0.00003 -0.04152 0.000001000.00000 136 D57 -0.02508 -0.01922 0.000001000.00000 137 D58 -0.03226 -0.02439 0.000001000.00000 138 D59 0.01303 -0.05684 0.000001000.00000 139 D60 -0.01207 -0.03454 0.000001000.00000 140 D61 -0.01925 -0.03971 0.000001000.00000 141 D62 0.00631 -0.04922 0.000001000.00000 142 D63 -0.01879 -0.02693 0.000001000.00000 143 D64 -0.02597 -0.03209 0.000001000.00000 144 D65 -0.07338 0.03082 0.000001000.00000 145 D66 -0.03889 0.01676 0.000001000.00000 146 D67 -0.04328 0.00808 0.000001000.00000 147 D68 -0.00986 0.04829 0.000001000.00000 148 D69 -0.09391 0.13475 0.000001000.00000 149 D70 0.08063 -0.02357 0.000001000.00000 150 D71 0.08132 -0.02756 0.000001000.00000 151 D72 -0.00273 0.05889 0.000001000.00000 152 D73 0.17181 -0.09942 0.000001000.00000 153 D74 -0.09984 0.10909 0.000001000.00000 154 D75 -0.18389 0.19554 0.000001000.00000 155 D76 -0.00935 0.03723 0.000001000.00000 156 D77 -0.04562 0.00076 0.000001000.00000 157 D78 -0.03724 -0.02888 0.000001000.00000 158 D79 -0.12990 0.14001 0.000001000.00000 159 D80 -0.20170 0.13117 0.000001000.00000 160 D81 -0.19332 0.10153 0.000001000.00000 161 D82 0.04872 -0.00287 0.000001000.00000 162 D83 -0.02308 -0.01170 0.000001000.00000 163 D84 -0.01470 -0.04135 0.000001000.00000 164 D85 0.08637 -0.05660 0.000001000.00000 165 D86 0.08312 -0.06372 0.000001000.00000 166 D87 0.03404 -0.01461 0.000001000.00000 167 D88 0.03080 -0.02173 0.000001000.00000 168 D89 0.20589 -0.17461 0.000001000.00000 169 D90 0.20265 -0.18174 0.000001000.00000 170 D91 -0.04033 -0.00423 0.000001000.00000 171 D92 -0.04204 -0.01006 0.000001000.00000 172 D93 0.09665 -0.04186 0.000001000.00000 173 D94 0.03423 0.02784 0.000001000.00000 174 D95 0.04045 0.00462 0.000001000.00000 RFO step: Lambda0=7.397940913D-05 Lambda=-1.14654188D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04884742 RMS(Int)= 0.00224751 Iteration 2 RMS(Cart)= 0.00261387 RMS(Int)= 0.00061640 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00061638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87383 0.00134 0.00000 0.01099 0.01097 2.88480 R2 2.81428 0.00006 0.00000 -0.00473 -0.00516 2.80912 R3 2.12747 0.00029 0.00000 0.00538 0.00538 2.13286 R4 2.12421 0.00001 0.00000 -0.00458 -0.00458 2.11963 R5 2.81595 0.00002 0.00000 -0.00301 -0.00308 2.81287 R6 2.12358 0.00064 0.00000 -0.00231 -0.00247 2.12111 R7 2.12600 0.00023 0.00000 0.00157 0.00157 2.12757 R8 2.63233 -0.00081 0.00000 0.00592 0.00614 2.63847 R9 2.08317 -0.00005 0.00000 -0.00013 -0.00013 2.08304 R10 4.11576 0.00054 0.00000 -0.08870 -0.08944 4.02632 R11 2.64126 0.00074 0.00000 -0.01417 -0.01383 2.62744 R12 2.07798 -0.00005 0.00000 -0.00195 -0.00195 2.07603 R13 2.63540 -0.00201 0.00000 -0.01892 -0.01885 2.61656 R14 2.07782 -0.00012 0.00000 -0.00354 -0.00354 2.07428 R15 2.08278 -0.00011 0.00000 -0.00232 -0.00232 2.08046 R16 4.11006 0.00074 0.00000 -0.05967 -0.05957 4.05048 R17 4.48888 0.00118 0.00000 -0.02071 -0.02016 4.46871 R18 2.06383 0.00024 0.00000 0.00512 0.00512 2.06895 R19 2.66045 0.00146 0.00000 0.03501 0.03442 2.69487 R20 2.80683 0.00265 0.00000 0.04867 0.04821 2.85504 R21 2.06491 0.00020 0.00000 0.00392 0.00392 2.06882 R22 2.80919 0.00277 0.00000 0.04377 0.04443 2.85362 R23 2.30460 0.00274 0.00000 0.01819 0.01819 2.32279 R24 2.66077 0.00257 0.00000 0.03890 0.03960 2.70037 R25 2.30416 0.00321 0.00000 0.02165 0.02165 2.32581 R26 2.65947 0.00303 0.00000 0.04316 0.04294 2.70241 A1 1.97851 0.00018 0.00000 0.00067 -0.00148 1.97703 A2 1.90613 0.00001 0.00000 -0.01716 -0.01667 1.88946 A3 1.92041 0.00001 0.00000 0.02019 0.02049 1.94090 A4 1.87659 -0.00026 0.00000 -0.02577 -0.02559 1.85100 A5 1.92602 -0.00008 0.00000 0.00630 0.00691 1.93294 A6 1.85119 0.00012 0.00000 0.01525 0.01514 1.86633 A7 1.98484 -0.00042 0.00000 -0.01604 -0.01654 1.96830 A8 1.91520 0.00025 0.00000 -0.01954 -0.02010 1.89510 A9 1.90447 0.00016 0.00000 0.00802 0.00785 1.91232 A10 1.91073 0.00043 0.00000 0.06046 0.06071 1.97143 A11 1.87645 -0.00001 0.00000 -0.01368 -0.01329 1.86317 A12 1.86824 -0.00042 0.00000 -0.01980 -0.01922 1.84902 A13 2.09504 -0.00003 0.00000 -0.01607 -0.01723 2.07781 A14 2.02229 -0.00017 0.00000 -0.00482 -0.00532 2.01697 A15 1.73523 0.00034 0.00000 0.01614 0.01526 1.75049 A16 2.10482 0.00019 0.00000 -0.00616 -0.00747 2.09735 A17 1.61478 -0.00050 0.00000 0.03098 0.03203 1.64681 A18 1.69155 0.00022 0.00000 0.02556 0.02554 1.71710 A19 2.06102 0.00016 0.00000 0.00392 0.00360 2.06462 A20 2.10851 -0.00010 0.00000 -0.00519 -0.00504 2.10347 A21 2.10020 -0.00003 0.00000 -0.00133 -0.00131 2.09889 A22 2.06192 0.00042 0.00000 -0.00712 -0.00835 2.05357 A23 2.10041 -0.00008 0.00000 -0.00074 -0.00132 2.09909 A24 2.10920 -0.00032 0.00000 -0.00283 -0.00352 2.10568 A25 2.08831 -0.00013 0.00000 -0.02675 -0.02820 2.06011 A26 2.02436 0.00013 0.00000 -0.00494 -0.00553 2.01884 A27 1.72255 0.00041 0.00000 0.05677 0.05622 1.77877 A28 2.10157 0.00001 0.00000 0.00657 0.00614 2.10771 A29 1.63613 -0.00026 0.00000 0.00241 0.00369 1.63982 A30 1.70290 -0.00015 0.00000 0.00560 0.00571 1.70861 A31 1.90879 -0.00034 0.00000 -0.02347 -0.02591 1.88288 A32 1.57527 -0.00007 0.00000 0.03654 0.03680 1.61208 A33 1.86517 0.00021 0.00000 -0.00551 -0.00549 1.85968 A34 1.72047 -0.00043 0.00000 -0.00074 -0.00108 1.71939 A35 2.19878 -0.00009 0.00000 -0.00325 -0.00333 2.19545 A36 2.10548 0.00008 0.00000 -0.01597 -0.01619 2.08930 A37 1.87053 0.00014 0.00000 0.00205 0.00177 1.87230 A38 1.88301 -0.00049 0.00000 0.00212 0.00136 1.88438 A39 1.55025 0.00013 0.00000 -0.00454 -0.00407 1.54617 A40 1.76536 -0.00027 0.00000 -0.00680 -0.00645 1.75892 A41 2.19787 0.00002 0.00000 0.00664 0.00669 2.20456 A42 1.86379 0.00051 0.00000 0.00722 0.00710 1.87089 A43 2.09664 -0.00023 0.00000 -0.00978 -0.00980 2.08683 A44 2.35420 -0.00015 0.00000 -0.00188 -0.00360 2.35060 A45 1.90509 -0.00049 0.00000 -0.00999 -0.01131 1.89378 A46 2.02353 0.00065 0.00000 0.01452 0.01268 2.03622 A47 1.60656 0.00004 0.00000 0.00607 0.00587 1.61243 A48 1.62855 -0.00033 0.00000 -0.07170 -0.07157 1.55698 A49 1.46499 0.00024 0.00000 0.03969 0.03925 1.50423 A50 2.35483 -0.00012 0.00000 -0.00404 -0.00488 2.34995 A51 1.90223 -0.00033 0.00000 -0.00965 -0.01072 1.89151 A52 2.02600 0.00045 0.00000 0.01438 0.01526 2.04126 A53 1.88271 0.00016 0.00000 0.01290 0.01201 1.89472 D1 -0.03704 -0.00017 0.00000 -0.08666 -0.08632 -0.12336 D2 2.10961 0.00028 0.00000 -0.03401 -0.03434 2.07527 D3 -2.13167 0.00001 0.00000 -0.06443 -0.06427 -2.19594 D4 2.05481 -0.00037 0.00000 -0.13088 -0.13059 1.92422 D5 -2.08173 0.00008 0.00000 -0.07823 -0.07860 -2.16033 D6 -0.03982 -0.00019 0.00000 -0.10865 -0.10853 -0.14836 D7 -2.20311 -0.00021 0.00000 -0.11095 -0.11048 -2.31359 D8 -0.05646 0.00024 0.00000 -0.05830 -0.05850 -0.11495 D9 1.98545 -0.00003 0.00000 -0.08872 -0.08843 1.89702 D10 0.59634 -0.00008 0.00000 0.11354 0.11351 0.70985 D11 -2.93371 -0.00007 0.00000 0.04773 0.04841 -2.88530 D12 -1.13824 0.00001 0.00000 0.08318 0.08386 -1.05438 D13 -1.51228 -0.00003 0.00000 0.15248 0.15217 -1.36011 D14 1.24086 -0.00002 0.00000 0.08667 0.08707 1.32793 D15 3.03633 0.00006 0.00000 0.12212 0.12252 -3.12433 D16 2.75935 0.00001 0.00000 0.14546 0.14499 2.90434 D17 -0.77070 0.00002 0.00000 0.07965 0.07989 -0.69081 D18 1.02477 0.00010 0.00000 0.11510 0.11534 1.14011 D19 -0.54003 0.00040 0.00000 0.01204 0.01242 -0.52761 D20 2.96742 0.00039 0.00000 0.09098 0.09075 3.05817 D21 1.17873 0.00001 0.00000 0.05444 0.05479 1.23352 D22 -2.68913 0.00004 0.00000 0.00318 0.00458 -2.68455 D23 0.81832 0.00003 0.00000 0.08211 0.08291 0.90124 D24 -0.97037 -0.00035 0.00000 0.04557 0.04695 -0.92342 D25 1.57037 0.00032 0.00000 0.00245 0.00303 1.57339 D26 -1.20537 0.00031 0.00000 0.08139 0.08136 -1.12401 D27 -2.99406 -0.00007 0.00000 0.04484 0.04540 -2.94866 D28 -1.50601 -0.00002 0.00000 -0.08508 -0.08414 -1.59015 D29 0.68378 -0.00008 0.00000 -0.07701 -0.07712 0.60666 D30 2.71269 -0.00011 0.00000 -0.07273 -0.07238 2.64031 D31 0.58701 -0.00007 0.00000 0.06236 0.06193 0.64894 D32 -2.72952 0.00007 0.00000 0.04545 0.04493 -2.68459 D33 -2.93787 -0.00014 0.00000 -0.02020 -0.01975 -2.95762 D34 0.02879 0.00000 0.00000 -0.03711 -0.03675 -0.00796 D35 -1.20019 -0.00016 0.00000 0.02763 0.02840 -1.17179 D36 1.76647 -0.00002 0.00000 0.01072 0.01140 1.77787 D37 3.02894 -0.00010 0.00000 -0.03798 -0.03772 2.99122 D38 -1.02069 -0.00017 0.00000 -0.02862 -0.02803 -1.04873 D39 0.91595 -0.00013 0.00000 -0.02822 -0.02805 0.88790 D40 -1.14221 -0.00020 0.00000 -0.04519 -0.04519 -1.18740 D41 1.09134 -0.00027 0.00000 -0.03584 -0.03550 1.05584 D42 3.02799 -0.00022 0.00000 -0.03543 -0.03552 2.99247 D43 0.97377 -0.00006 0.00000 -0.04302 -0.04272 0.93104 D44 -3.07587 -0.00013 0.00000 -0.03366 -0.03304 -3.10891 D45 -1.13922 -0.00009 0.00000 -0.03326 -0.03306 -1.17228 D46 -0.00508 -0.00005 0.00000 -0.03833 -0.03819 -0.04327 D47 2.97439 0.00003 0.00000 -0.11230 -0.11212 2.86227 D48 -2.97260 -0.00017 0.00000 -0.02109 -0.02085 -2.99345 D49 0.00687 -0.00010 0.00000 -0.09507 -0.09478 -0.08791 D50 -0.60005 0.00017 0.00000 -0.04745 -0.04683 -0.64688 D51 2.94737 0.00014 0.00000 0.02433 0.02487 2.97225 D52 1.18392 0.00047 0.00000 0.01510 0.01474 1.19866 D53 2.70452 0.00007 0.00000 0.02672 0.02719 2.73171 D54 -0.03125 0.00004 0.00000 0.09850 0.09889 0.06764 D55 -1.79469 0.00038 0.00000 0.08927 0.08876 -1.70594 D56 1.13297 -0.00016 0.00000 -0.04494 -0.04537 1.08760 D57 -2.92325 -0.00020 0.00000 -0.03911 -0.03948 -2.96273 D58 -0.81999 -0.00044 0.00000 -0.05073 -0.05092 -0.87091 D59 -0.97481 -0.00004 0.00000 -0.02752 -0.02749 -1.00230 D60 1.25215 -0.00008 0.00000 -0.02170 -0.02160 1.23055 D61 -2.92778 -0.00032 0.00000 -0.03332 -0.03304 -2.96082 D62 -3.09297 0.00003 0.00000 -0.03558 -0.03544 -3.12841 D63 -0.86601 -0.00001 0.00000 -0.02976 -0.02955 -0.89555 D64 1.23725 -0.00025 0.00000 -0.04138 -0.04098 1.19626 D65 0.01261 0.00010 0.00000 0.06177 0.06121 0.07381 D66 -2.34747 0.00026 0.00000 0.07294 0.07118 -2.27628 D67 1.91297 -0.00023 0.00000 0.05153 0.05045 1.96343 D68 -0.06513 0.00001 0.00000 0.02451 0.02430 -0.04083 D69 -1.84467 0.00023 0.00000 0.02560 0.02536 -1.81931 D70 1.82042 -0.00028 0.00000 0.02086 0.02068 1.84110 D71 1.73354 0.00005 0.00000 0.06688 0.06706 1.80059 D72 -0.04601 0.00027 0.00000 0.06798 0.06813 0.02212 D73 -2.66410 -0.00025 0.00000 0.06324 0.06344 -2.60066 D74 -1.89562 0.00036 0.00000 0.02673 0.02701 -1.86861 D75 2.60802 0.00057 0.00000 0.02783 0.02808 2.63610 D76 -0.01007 0.00006 0.00000 0.02309 0.02340 0.01333 D77 1.25142 -0.00034 0.00000 -0.11318 -0.11303 1.13839 D78 -1.90807 -0.00017 0.00000 -0.06086 -0.06049 -1.96856 D79 -2.10240 0.00043 0.00000 -0.05619 -0.05635 -2.15875 D80 -0.41409 -0.00001 0.00000 -0.15255 -0.15217 -0.56625 D81 2.70960 0.00016 0.00000 -0.10023 -0.09962 2.60998 D82 1.49544 0.00020 0.00000 -0.02251 -0.02309 1.47235 D83 -3.09942 -0.00024 0.00000 -0.11887 -0.11891 3.06485 D84 0.02426 -0.00007 0.00000 -0.06655 -0.06636 -0.04210 D85 -1.21252 0.00022 0.00000 0.14322 0.14232 -1.07020 D86 1.96035 -0.00052 0.00000 0.02939 0.02825 1.98860 D87 3.10308 0.00070 0.00000 0.14121 0.14108 -3.03903 D88 -0.00724 -0.00004 0.00000 0.02739 0.02701 0.01977 D89 0.44855 0.00015 0.00000 0.13131 0.13132 0.57987 D90 -2.66177 -0.00059 0.00000 0.01749 0.01725 -2.64452 D91 0.02244 0.00000 0.00000 -0.06888 -0.06897 -0.04653 D92 -3.09451 -0.00057 0.00000 -0.15832 -0.15946 3.02921 D93 -1.60097 -0.00012 0.00000 0.06212 0.06307 -1.53789 D94 -0.02870 0.00004 0.00000 0.08325 0.08341 0.05471 D95 3.09878 0.00017 0.00000 0.12433 0.12517 -3.05923 Item Value Threshold Converged? Maximum Force 0.003208 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.219716 0.001800 NO RMS Displacement 0.048595 0.001200 NO Predicted change in Energy=-4.468274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129397 0.805690 -0.224342 2 6 0 -1.178024 -0.717812 -0.140764 3 6 0 0.153436 -1.322450 0.137225 4 6 0 1.301762 -0.672832 -0.319688 5 6 0 1.330296 0.716847 -0.286048 6 6 0 0.192220 1.372733 0.151874 7 1 0 0.157774 -2.414299 0.288583 8 1 0 -1.957345 -1.010012 0.612333 9 1 0 -1.526303 -1.138536 -1.125271 10 1 0 -1.303978 1.106682 -1.298028 11 1 0 -1.949197 1.271708 0.383009 12 1 0 2.219630 -1.240559 -0.524864 13 1 0 2.283189 1.253175 -0.382029 14 1 0 0.207551 2.455489 0.350502 15 6 0 0.426391 -0.726744 2.164596 16 1 0 1.317225 -1.353345 2.276257 17 6 0 0.402919 0.699086 2.175750 18 1 0 1.269019 1.360963 2.277343 19 6 0 -0.927671 1.119128 2.753168 20 6 0 -0.897079 -1.201572 2.717362 21 8 0 -1.427657 -2.302194 2.865345 22 8 0 -1.502759 2.194690 2.905799 23 8 0 -1.662717 -0.056080 3.100388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526568 0.000000 3 C 2.511050 1.488506 0.000000 4 C 2.847043 2.486639 1.396218 0.000000 5 C 2.462070 2.893272 2.392257 1.390379 0.000000 6 C 1.486522 2.516661 2.695501 2.374403 1.384622 7 H 3.505458 2.201537 1.102299 2.170578 3.392504 8 H 2.163862 1.122443 2.186033 3.406484 3.820695 9 H 2.179271 1.125860 2.109323 2.977213 3.508119 10 H 1.128660 2.164232 3.175639 3.303589 2.848767 11 H 1.121660 2.197098 3.348303 3.852760 3.392725 12 H 3.936169 3.459024 2.171227 1.098586 2.163189 13 H 3.445410 3.990363 3.382206 2.162542 1.097664 14 H 2.199935 3.497285 3.784342 3.381249 2.165324 15 C 3.236643 2.808721 2.130635 2.634549 2.984401 16 H 4.111008 3.531594 2.435327 2.683704 3.294126 17 C 2.849526 3.142167 2.881741 2.986183 2.630739 18 H 3.509865 4.019523 3.609063 3.298782 2.643787 19 C 3.000751 3.436840 3.738082 4.198088 3.807503 20 C 3.568851 2.912360 2.788423 3.786573 4.202618 21 O 4.392501 3.407238 3.301877 4.499887 5.162575 22 O 3.444780 4.227253 4.772657 5.147017 4.516426 23 O 3.475760 3.343334 3.698978 4.567870 4.585138 6 7 8 9 10 6 C 0.000000 7 H 3.789655 0.000000 8 H 3.241932 2.559407 0.000000 9 H 3.300135 2.542179 1.794877 0.000000 10 H 2.100383 4.129329 2.925194 2.262802 0.000000 11 H 2.156223 4.246751 2.293230 2.874548 1.808156 12 H 3.376041 2.508109 4.335146 3.795117 4.303851 13 H 2.161364 4.291558 4.908452 4.559048 3.705169 14 H 1.100931 4.870436 4.094512 4.254547 2.611829 15 C 2.917822 2.537602 2.858664 3.847832 4.283152 16 H 3.634575 2.533929 3.689082 4.438714 5.069314 17 C 2.143424 3.648926 3.306982 4.242109 3.891884 18 H 2.382698 4.409380 4.336266 5.063506 4.412283 19 C 2.843449 4.442689 3.190085 4.527438 4.068655 20 C 3.794119 2.912454 2.364742 3.894319 4.649404 21 O 4.846855 3.027517 2.650729 4.157985 5.382322 22 O 3.336566 5.554275 3.966957 5.230724 4.346888 23 O 3.765107 4.096539 2.680896 4.364230 4.563635 11 12 13 14 15 11 H 0.000000 12 H 4.951246 0.000000 13 H 4.301014 2.498630 0.000000 14 H 2.460479 4.298314 2.508074 0.000000 15 C 3.579285 3.273058 3.721972 3.669528 0.000000 16 H 4.598348 2.945053 3.846234 4.409890 1.094843 17 C 3.012352 3.788928 3.222524 2.540601 1.426066 18 H 3.735422 3.940043 2.848230 2.457116 2.254164 19 C 2.585430 5.120462 4.489661 2.974458 2.363715 20 C 3.559954 4.497491 5.074062 4.494033 1.510823 21 O 4.382553 5.091492 6.079182 5.624401 2.531914 22 O 2.723173 6.117726 5.101928 3.085891 3.578516 23 O 3.037966 5.442247 5.423241 4.167464 2.385345 16 17 18 19 20 16 H 0.000000 17 C 2.249117 0.000000 18 H 2.714736 1.094775 0.000000 19 C 3.373444 1.510072 2.260606 0.000000 20 C 2.262907 2.365552 3.384107 2.321178 0.000000 21 O 2.963396 3.582489 4.586559 3.459482 1.230765 22 O 4.575716 2.530101 2.961893 1.229168 3.454989 23 O 3.352930 2.385808 3.358644 1.428975 1.430056 21 22 23 21 O 0.000000 22 O 4.497692 0.000000 23 O 2.270578 2.264822 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046022 -0.780577 1.420526 2 6 0 0.873938 0.736122 1.441031 3 6 0 1.276940 1.379140 0.160497 4 6 0 2.282834 0.789121 -0.607280 5 6 0 2.337136 -0.598871 -0.667966 6 6 0 1.417487 -1.311570 0.082689 7 1 0 1.094600 2.464284 0.095100 8 1 0 -0.183069 0.972206 1.735780 9 1 0 1.525473 1.178695 2.245514 10 1 0 1.897900 -1.049161 2.110484 11 1 0 0.131730 -1.297982 1.813569 12 1 0 2.895085 1.397317 -1.287088 13 1 0 2.927709 -1.095887 -1.448391 14 1 0 1.307747 -2.399442 -0.045927 15 6 0 -0.302548 0.721689 -1.109378 16 1 0 0.020129 1.376336 -1.925464 17 6 0 -0.253346 -0.703520 -1.114331 18 1 0 0.129373 -1.336198 -1.921657 19 6 0 -1.402117 -1.192788 -0.265060 20 6 0 -1.470832 1.127253 -0.241498 21 8 0 -1.920877 2.201539 0.156183 22 8 0 -1.770791 -2.293615 0.138814 23 8 0 -2.130802 -0.058694 0.209089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2080676 0.8840680 0.6721949 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 469.6902105074 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008398 0.000229 -0.003218 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.459228314295E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-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 -0.003188818 -0.002249511 -0.005159808 2 6 -0.003522194 0.006185869 -0.002078898 3 6 -0.005995852 -0.003415007 0.009243556 4 6 0.009425516 0.001309818 -0.000815518 5 6 0.017680587 -0.010071176 0.000016740 6 6 -0.014530935 0.009299336 0.011086795 7 1 0.000122060 -0.000541956 0.000814958 8 1 0.001967954 -0.003266059 0.001222496 9 1 -0.000781303 0.001016476 -0.000587084 10 1 -0.002119921 0.000615641 0.000952675 11 1 0.000213668 -0.001484470 0.001455350 12 1 0.000657402 -0.000907344 -0.000702532 13 1 0.001391578 0.001138555 -0.003870122 14 1 0.000192429 0.001514724 0.001145836 15 6 -0.018190259 0.002264491 -0.002054330 16 1 -0.001534989 0.001714710 0.000244830 17 6 -0.016933029 -0.001322753 0.001997120 18 1 -0.000726361 -0.002669971 0.002626466 19 6 -0.002215405 -0.010504019 -0.007253022 20 6 -0.000896448 0.008441482 0.001840340 21 8 0.010732614 0.026342620 -0.000964775 22 8 0.011028546 -0.022244408 0.000621258 23 8 0.017223162 -0.001167048 -0.009782330 ------------------------------------------------------------------- Cartesian Forces: Max 0.026342620 RMS 0.007542083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028299916 RMS 0.005167512 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 --- -0.05193 0.00181 0.01162 0.01394 0.01668 Eigenvalues --- 0.01738 0.01935 0.02231 0.02574 0.02991 Eigenvalues --- 0.03217 0.03571 0.03618 0.03777 0.04027 Eigenvalues --- 0.04505 0.04719 0.04981 0.05577 0.06191 Eigenvalues --- 0.06776 0.06915 0.07234 0.07279 0.08354 Eigenvalues --- 0.08525 0.08821 0.09297 0.09501 0.10061 Eigenvalues --- 0.10868 0.12259 0.13291 0.13982 0.15460 Eigenvalues --- 0.15884 0.17590 0.18830 0.19686 0.24785 Eigenvalues --- 0.25131 0.26093 0.27405 0.29621 0.31136 Eigenvalues --- 0.35137 0.35602 0.35624 0.35693 0.36082 Eigenvalues --- 0.36166 0.36185 0.36196 0.36405 0.36634 Eigenvalues --- 0.36759 0.37348 0.38301 0.43156 0.45889 Eigenvalues --- 0.48944 0.88067 0.903191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D89 D90 D75 1 0.44579 0.43242 -0.20921 -0.18416 0.17984 D80 D32 D53 D79 D31 1 0.17975 -0.17898 0.15768 0.15330 -0.14859 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00179 0.01854 -0.01076 -0.05193 2 R2 0.02533 0.00932 0.00073 0.00181 3 R3 -0.01830 0.00521 0.00119 0.01162 4 R4 -0.01528 0.00776 -0.00190 0.01394 5 R5 0.00196 0.01084 0.00015 0.01668 6 R6 -0.01072 0.01010 0.00081 0.01738 7 R7 -0.01604 0.00486 0.00118 0.01935 8 R8 0.06917 -0.06024 -0.00007 0.02231 9 R9 -0.00968 -0.00009 -0.00057 0.02574 10 R10 -0.26663 0.43242 -0.00065 0.02991 11 R11 -0.03900 0.09683 -0.00118 0.03217 12 R12 -0.00890 0.00564 -0.00025 0.03571 13 R13 0.06987 -0.06148 -0.00234 0.03618 14 R14 -0.00873 0.00526 0.00414 0.03777 15 R15 -0.00944 0.00179 -0.00074 0.04027 16 R16 -0.32517 0.44579 0.00235 0.04505 17 R17 0.20360 -0.11787 -0.00345 0.04719 18 R18 -0.00663 -0.00133 0.00090 0.04981 19 R19 -0.00075 -0.06693 -0.00060 0.05577 20 R20 0.01205 0.03552 0.00202 0.06191 21 R21 -0.00661 -0.00376 -0.00170 0.06776 22 R22 0.01386 0.03633 -0.00131 0.06915 23 R23 0.01457 0.01386 -0.00138 0.07234 24 R24 -0.00251 0.03260 0.00127 0.07279 25 R25 0.01420 0.01216 -0.00123 0.08354 26 R26 0.00135 0.02995 -0.00135 0.08525 27 A1 -0.01159 0.01727 0.00086 0.08821 28 A2 0.00289 -0.00431 -0.00096 0.09297 29 A3 -0.00493 0.00246 -0.00091 0.09501 30 A4 -0.00934 -0.00075 -0.00160 0.10061 31 A5 0.01196 -0.00712 0.00098 0.10868 32 A6 0.01205 -0.00927 0.00184 0.12259 33 A7 -0.03498 0.02299 -0.00205 0.13291 34 A8 0.03264 -0.00542 -0.00251 0.13982 35 A9 -0.00511 -0.00632 0.00011 0.15460 36 A10 -0.02501 -0.00821 0.00037 0.15884 37 A11 0.03030 -0.01332 0.00034 0.17590 38 A12 0.00436 0.00929 0.00320 0.18830 39 A13 -0.03935 0.03992 -0.00563 0.19686 40 A14 -0.01041 0.00720 -0.00256 0.24785 41 A15 0.05523 -0.06941 0.00062 0.25131 42 A16 -0.02359 0.01496 0.00320 0.26093 43 A17 0.10163 -0.06676 -0.00624 0.27405 44 A18 0.00476 -0.00137 -0.00291 0.29621 45 A19 -0.02921 0.02212 -0.01087 0.31136 46 A20 0.01174 0.00326 0.00053 0.35137 47 A21 0.02075 -0.03000 0.00068 0.35602 48 A22 -0.03051 0.01780 0.00188 0.35624 49 A23 0.01867 -0.02792 -0.00369 0.35693 50 A24 0.01633 0.00688 0.00226 0.36082 51 A25 -0.04435 0.04868 -0.00005 0.36166 52 A26 -0.01451 0.00669 0.00069 0.36185 53 A27 0.04000 -0.03994 0.00003 0.36196 54 A28 -0.01942 0.01008 0.00148 0.36405 55 A29 0.08885 -0.07884 -0.00081 0.36634 56 A30 0.03960 -0.02216 0.00142 0.36759 57 A31 -0.03328 0.09065 0.01721 0.37348 58 A32 0.09181 -0.08716 -0.00056 0.38301 59 A33 -0.00270 0.00673 0.02873 0.43156 60 A34 0.08607 -0.06412 0.03320 0.45889 61 A35 -0.05473 0.04609 -0.01557 0.48944 62 A36 -0.02607 0.00983 0.00152 0.88067 63 A37 -0.01183 0.02070 -0.04150 0.90319 64 A38 0.01986 -0.02166 0.000001000.00000 65 A39 0.07508 -0.06627 0.000001000.00000 66 A40 0.07538 -0.05486 0.000001000.00000 67 A41 -0.05679 0.04734 0.000001000.00000 68 A42 -0.00646 0.01376 0.000001000.00000 69 A43 -0.02563 0.01329 0.000001000.00000 70 A44 -0.03279 0.01178 0.000001000.00000 71 A45 0.02007 -0.01463 0.000001000.00000 72 A46 0.01307 0.00443 0.000001000.00000 73 A47 -0.08468 0.05270 0.000001000.00000 74 A48 0.01592 -0.01894 0.000001000.00000 75 A49 0.08371 0.00288 0.000001000.00000 76 A50 -0.03253 0.01562 0.000001000.00000 77 A51 0.02315 -0.01827 0.000001000.00000 78 A52 0.00930 0.00388 0.000001000.00000 79 A53 -0.02678 -0.00112 0.000001000.00000 80 D1 0.01271 -0.01375 0.000001000.00000 81 D2 -0.02015 -0.01202 0.000001000.00000 82 D3 0.00030 -0.00736 0.000001000.00000 83 D4 -0.00385 -0.00724 0.000001000.00000 84 D5 -0.03671 -0.00551 0.000001000.00000 85 D6 -0.01626 -0.00085 0.000001000.00000 86 D7 0.00972 -0.01972 0.000001000.00000 87 D8 -0.02314 -0.01798 0.000001000.00000 88 D9 -0.00268 -0.01332 0.000001000.00000 89 D10 0.13119 -0.12559 0.000001000.00000 90 D11 -0.04574 0.02053 0.000001000.00000 91 D12 0.01741 -0.02501 0.000001000.00000 92 D13 0.14021 -0.12955 0.000001000.00000 93 D14 -0.03672 0.01658 0.000001000.00000 94 D15 0.02642 -0.02897 0.000001000.00000 95 D16 0.12520 -0.11461 0.000001000.00000 96 D17 -0.05173 0.03152 0.000001000.00000 97 D18 0.01141 -0.01403 0.000001000.00000 98 D19 -0.17968 0.14725 0.000001000.00000 99 D20 -0.00587 0.00151 0.000001000.00000 100 D21 -0.03800 0.03841 0.000001000.00000 101 D22 -0.17624 0.14287 0.000001000.00000 102 D23 -0.00243 -0.00288 0.000001000.00000 103 D24 -0.03457 0.03403 0.000001000.00000 104 D25 -0.18672 0.14428 0.000001000.00000 105 D26 -0.01291 -0.00147 0.000001000.00000 106 D27 -0.04505 0.03544 0.000001000.00000 107 D28 0.04777 0.02240 0.000001000.00000 108 D29 0.00912 0.04229 0.000001000.00000 109 D30 0.03516 0.02756 0.000001000.00000 110 D31 0.21629 -0.14859 0.000001000.00000 111 D32 0.23772 -0.17898 0.000001000.00000 112 D33 0.03746 0.00240 0.000001000.00000 113 D34 0.05889 -0.02798 0.000001000.00000 114 D35 0.10038 -0.03697 0.000001000.00000 115 D36 0.12181 -0.06736 0.000001000.00000 116 D37 0.02079 -0.04758 0.000001000.00000 117 D38 -0.00134 -0.03171 0.000001000.00000 118 D39 0.01749 -0.03162 0.000001000.00000 119 D40 0.01690 -0.03694 0.000001000.00000 120 D41 -0.00523 -0.02107 0.000001000.00000 121 D42 0.01359 -0.02097 0.000001000.00000 122 D43 0.01580 -0.03645 0.000001000.00000 123 D44 -0.00633 -0.02058 0.000001000.00000 124 D45 0.01250 -0.02049 0.000001000.00000 125 D46 -0.05735 -0.00374 0.000001000.00000 126 D47 -0.03429 -0.01775 0.000001000.00000 127 D48 -0.07771 0.02280 0.000001000.00000 128 D49 -0.05465 0.00879 0.000001000.00000 129 D50 -0.10572 0.13869 0.000001000.00000 130 D51 0.07973 -0.01500 0.000001000.00000 131 D52 -0.01849 0.05823 0.000001000.00000 132 D53 -0.12917 0.15768 0.000001000.00000 133 D54 0.05629 0.00399 0.000001000.00000 134 D55 -0.04194 0.07722 0.000001000.00000 135 D56 0.00183 -0.02196 0.000001000.00000 136 D57 -0.02536 -0.00188 0.000001000.00000 137 D58 -0.03002 -0.00636 0.000001000.00000 138 D59 0.01491 -0.04238 0.000001000.00000 139 D60 -0.01228 -0.02230 0.000001000.00000 140 D61 -0.01694 -0.02678 0.000001000.00000 141 D62 0.00984 -0.03274 0.000001000.00000 142 D63 -0.01735 -0.01265 0.000001000.00000 143 D64 -0.02201 -0.01713 0.000001000.00000 144 D65 -0.06815 0.01240 0.000001000.00000 145 D66 -0.03446 -0.00353 0.000001000.00000 146 D67 -0.03834 -0.00883 0.000001000.00000 147 D68 -0.01254 0.03590 0.000001000.00000 148 D69 -0.10127 0.11896 0.000001000.00000 149 D70 0.07874 -0.02963 0.000001000.00000 150 D71 0.07982 -0.05130 0.000001000.00000 151 D72 -0.00890 0.03176 0.000001000.00000 152 D73 0.17110 -0.11683 0.000001000.00000 153 D74 -0.10301 0.09679 0.000001000.00000 154 D75 -0.19174 0.17984 0.000001000.00000 155 D76 -0.01173 0.03125 0.000001000.00000 156 D77 -0.04143 0.04149 0.000001000.00000 157 D78 -0.03884 -0.00499 0.000001000.00000 158 D79 -0.13115 0.15330 0.000001000.00000 159 D80 -0.19453 0.17975 0.000001000.00000 160 D81 -0.19194 0.13327 0.000001000.00000 161 D82 0.04911 0.00319 0.000001000.00000 162 D83 -0.01427 0.02965 0.000001000.00000 163 D84 -0.01168 -0.01683 0.000001000.00000 164 D85 0.07497 -0.10251 0.000001000.00000 165 D86 0.08201 -0.07746 0.000001000.00000 166 D87 0.02396 -0.06053 0.000001000.00000 167 D88 0.03100 -0.03547 0.000001000.00000 168 D89 0.20107 -0.20921 0.000001000.00000 169 D90 0.20811 -0.18416 0.000001000.00000 170 D91 -0.03768 0.02502 0.000001000.00000 171 D92 -0.03465 0.04556 0.000001000.00000 172 D93 0.09370 -0.06384 0.000001000.00000 173 D94 0.03065 -0.00618 0.000001000.00000 174 D95 0.03374 -0.04365 0.000001000.00000 RFO step: Lambda0=2.139834013D-03 Lambda=-9.80491446D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02008661 RMS(Int)= 0.00038536 Iteration 2 RMS(Cart)= 0.00039533 RMS(Int)= 0.00020586 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88480 -0.00318 0.00000 -0.00065 -0.00073 2.88407 R2 2.80912 0.00427 0.00000 0.01502 0.01496 2.82408 R3 2.13286 -0.00041 0.00000 -0.00076 -0.00076 2.13210 R4 2.11963 0.00002 0.00000 0.00233 0.00233 2.12196 R5 2.81287 0.00453 0.00000 0.01132 0.01130 2.82417 R6 2.12111 -0.00198 0.00000 0.00411 0.00419 2.12530 R7 2.12757 0.00038 0.00000 0.00169 0.00169 2.12926 R8 2.63847 0.00920 0.00000 0.00259 0.00262 2.64109 R9 2.08304 0.00065 0.00000 0.00099 0.00099 2.08403 R10 4.02632 -0.00510 0.00000 0.07067 0.07016 4.09648 R11 2.62744 -0.00032 0.00000 0.02179 0.02202 2.64946 R12 2.07603 0.00115 0.00000 0.00303 0.00303 2.07906 R13 2.61656 0.02061 0.00000 0.02545 0.02564 2.64219 R14 2.07428 0.00210 0.00000 0.00502 0.00502 2.07930 R15 2.08046 0.00170 0.00000 0.00325 0.00325 2.08371 R16 4.05048 -0.00474 0.00000 0.06748 0.06756 4.11804 R17 4.46871 -0.00150 0.00000 -0.04796 -0.04769 4.42102 R18 2.06895 -0.00221 0.00000 -0.00514 -0.00514 2.06381 R19 2.69487 -0.01317 0.00000 -0.03620 -0.03655 2.65833 R20 2.85504 -0.02042 0.00000 -0.04601 -0.04627 2.80877 R21 2.06882 -0.00195 0.00000 -0.00427 -0.00427 2.06456 R22 2.85362 -0.02195 0.00000 -0.04480 -0.04462 2.80901 R23 2.32279 -0.02455 0.00000 -0.02065 -0.02065 2.30214 R24 2.70037 -0.02258 0.00000 -0.04179 -0.04149 2.65888 R25 2.32581 -0.02830 0.00000 -0.02390 -0.02390 2.30191 R26 2.70241 -0.02463 0.00000 -0.04356 -0.04355 2.65886 A1 1.97703 -0.00168 0.00000 0.00242 0.00225 1.97928 A2 1.88946 0.00127 0.00000 0.01088 0.01080 1.90027 A3 1.94090 -0.00103 0.00000 -0.01456 -0.01458 1.92632 A4 1.85100 0.00177 0.00000 0.01285 0.01273 1.86373 A5 1.93294 0.00034 0.00000 -0.00717 -0.00718 1.92576 A6 1.86633 -0.00043 0.00000 -0.00275 -0.00267 1.86366 A7 1.96830 0.00260 0.00000 0.00987 0.00987 1.97817 A8 1.89510 -0.00193 0.00000 0.01161 0.01126 1.90636 A9 1.91232 -0.00006 0.00000 -0.00221 -0.00233 1.90998 A10 1.97143 -0.00193 0.00000 -0.03005 -0.02975 1.94168 A11 1.86317 0.00019 0.00000 0.01133 0.01120 1.87437 A12 1.84902 0.00114 0.00000 -0.00091 -0.00067 1.84835 A13 2.07781 0.00205 0.00000 0.01984 0.01898 2.09679 A14 2.01697 0.00008 0.00000 0.00357 0.00337 2.02034 A15 1.75049 -0.00130 0.00000 -0.02097 -0.02073 1.72976 A16 2.09735 -0.00186 0.00000 -0.00143 -0.00176 2.09559 A17 1.64681 -0.00029 0.00000 -0.02758 -0.02720 1.61961 A18 1.71710 0.00095 0.00000 -0.00016 -0.00039 1.71671 A19 2.06462 -0.00164 0.00000 0.00210 0.00187 2.06649 A20 2.10347 0.00061 0.00000 0.00130 0.00136 2.10483 A21 2.09889 0.00102 0.00000 -0.00101 -0.00095 2.09794 A22 2.05357 -0.00308 0.00000 0.00119 0.00104 2.05461 A23 2.09909 0.00089 0.00000 -0.00063 -0.00079 2.09831 A24 2.10568 0.00227 0.00000 0.00583 0.00572 2.11140 A25 2.06011 0.00158 0.00000 0.01470 0.01400 2.07411 A26 2.01884 -0.00080 0.00000 0.00400 0.00360 2.02244 A27 1.77877 -0.00050 0.00000 -0.01408 -0.01398 1.76479 A28 2.10771 -0.00022 0.00000 0.00487 0.00440 2.11212 A29 1.63982 -0.00224 0.00000 -0.02642 -0.02606 1.61375 A30 1.70861 0.00157 0.00000 -0.01028 -0.01028 1.69833 A31 1.88288 -0.00236 0.00000 0.03264 0.03232 1.91520 A32 1.61208 -0.00123 0.00000 -0.02442 -0.02426 1.58782 A33 1.85968 0.00165 0.00000 0.00788 0.00791 1.86759 A34 1.71939 0.00258 0.00000 0.00512 0.00483 1.72422 A35 2.19545 0.00120 0.00000 0.00849 0.00844 2.20390 A36 2.08930 0.00010 0.00000 0.00459 0.00450 2.09380 A37 1.87230 -0.00269 0.00000 -0.00559 -0.00548 1.86681 A38 1.88438 0.00324 0.00000 0.00190 0.00171 1.88608 A39 1.54617 -0.00104 0.00000 -0.00919 -0.00895 1.53722 A40 1.75892 0.00040 0.00000 -0.01622 -0.01611 1.74281 A41 2.20456 0.00036 0.00000 0.00066 0.00051 2.20507 A42 1.87089 -0.00363 0.00000 -0.00495 -0.00507 1.86582 A43 2.08683 0.00217 0.00000 0.01707 0.01700 2.10383 A44 2.35060 0.00009 0.00000 0.00294 0.00253 2.35313 A45 1.89378 0.00499 0.00000 0.01228 0.01207 1.90585 A46 2.03622 -0.00485 0.00000 -0.01195 -0.01237 2.02385 A47 1.61243 0.00247 0.00000 0.00480 0.00470 1.61713 A48 1.55698 -0.00153 0.00000 0.01328 0.01332 1.57029 A49 1.50423 -0.00043 0.00000 -0.00983 -0.00988 1.49435 A50 2.34995 -0.00028 0.00000 0.00173 0.00159 2.35154 A51 1.89151 0.00431 0.00000 0.01410 0.01394 1.90546 A52 2.04126 -0.00401 0.00000 -0.01543 -0.01522 2.02604 A53 1.89472 -0.00295 0.00000 -0.01461 -0.01464 1.88007 D1 -0.12336 0.00007 0.00000 -0.00371 -0.00372 -0.12708 D2 2.07527 -0.00204 0.00000 -0.02688 -0.02680 2.04847 D3 -2.19594 -0.00179 0.00000 -0.02275 -0.02263 -2.21858 D4 1.92422 0.00210 0.00000 0.02078 0.02076 1.94498 D5 -2.16033 -0.00001 0.00000 -0.00238 -0.00233 -2.16265 D6 -0.14836 0.00024 0.00000 0.00175 0.00184 -0.14651 D7 -2.31359 0.00176 0.00000 0.01573 0.01565 -2.29793 D8 -0.11495 -0.00035 0.00000 -0.00744 -0.00743 -0.12239 D9 1.89702 -0.00009 0.00000 -0.00330 -0.00326 1.89375 D10 0.70985 0.00023 0.00000 -0.03618 -0.03619 0.67366 D11 -2.88530 0.00139 0.00000 0.01681 0.01685 -2.86845 D12 -1.05438 0.00266 0.00000 -0.00155 -0.00156 -1.05594 D13 -1.36011 -0.00152 0.00000 -0.05919 -0.05923 -1.41933 D14 1.32793 -0.00036 0.00000 -0.00620 -0.00618 1.32175 D15 -3.12433 0.00091 0.00000 -0.02456 -0.02460 3.13426 D16 2.90434 -0.00218 0.00000 -0.05952 -0.05952 2.84482 D17 -0.69081 -0.00102 0.00000 -0.00653 -0.00647 -0.69729 D18 1.14011 0.00025 0.00000 -0.02489 -0.02489 1.11522 D19 -0.52761 -0.00157 0.00000 0.04152 0.04189 -0.48572 D20 3.05817 -0.00169 0.00000 -0.00827 -0.00828 3.04989 D21 1.23352 -0.00210 0.00000 0.00216 0.00234 1.23585 D22 -2.68455 0.00048 0.00000 0.04180 0.04251 -2.64203 D23 0.90124 0.00037 0.00000 -0.00799 -0.00765 0.89358 D24 -0.92342 -0.00004 0.00000 0.00243 0.00296 -0.92046 D25 1.57339 0.00002 0.00000 0.05218 0.05258 1.62598 D26 -1.12401 -0.00009 0.00000 0.00239 0.00242 -1.12159 D27 -2.94866 -0.00050 0.00000 0.01282 0.01303 -2.93563 D28 -1.59015 0.00108 0.00000 0.03077 0.03104 -1.55911 D29 0.60666 0.00160 0.00000 0.03085 0.03094 0.63760 D30 2.64031 0.00151 0.00000 0.02804 0.02848 2.66878 D31 0.64894 -0.00014 0.00000 -0.05005 -0.05008 0.59886 D32 -2.68459 -0.00008 0.00000 -0.03618 -0.03634 -2.72093 D33 -2.95762 0.00055 0.00000 0.00371 0.00389 -2.95374 D34 -0.00796 0.00060 0.00000 0.01758 0.01763 0.00966 D35 -1.17179 0.00110 0.00000 -0.01365 -0.01337 -1.18517 D36 1.77787 0.00115 0.00000 0.00023 0.00037 1.77823 D37 2.99122 0.00020 0.00000 -0.00229 -0.00230 2.98892 D38 -1.04873 0.00147 0.00000 -0.00089 -0.00090 -1.04962 D39 0.88790 0.00000 0.00000 -0.00283 -0.00278 0.88512 D40 -1.18740 0.00200 0.00000 0.00708 0.00718 -1.18021 D41 1.05584 0.00327 0.00000 0.00848 0.00859 1.06442 D42 2.99247 0.00179 0.00000 0.00654 0.00670 2.99917 D43 0.93104 0.00020 0.00000 -0.00046 -0.00039 0.93065 D44 -3.10891 0.00147 0.00000 0.00094 0.00101 -3.10789 D45 -1.17228 -0.00001 0.00000 -0.00100 -0.00087 -1.17315 D46 -0.04327 0.00005 0.00000 0.00876 0.00866 -0.03460 D47 2.86227 0.00075 0.00000 0.03943 0.03928 2.90155 D48 -2.99345 0.00005 0.00000 -0.00533 -0.00528 -2.99873 D49 -0.08791 0.00075 0.00000 0.02534 0.02533 -0.06258 D50 -0.64688 -0.00023 0.00000 0.03485 0.03493 -0.61194 D51 2.97225 -0.00133 0.00000 -0.02090 -0.02089 2.95135 D52 1.19866 -0.00174 0.00000 0.00672 0.00661 1.20528 D53 2.73171 -0.00073 0.00000 0.00498 0.00500 2.73671 D54 0.06764 -0.00183 0.00000 -0.05077 -0.05082 0.01682 D55 -1.70594 -0.00224 0.00000 -0.02315 -0.02331 -1.72925 D56 1.08760 -0.00062 0.00000 -0.00264 -0.00251 1.08509 D57 -2.96273 0.00008 0.00000 -0.00511 -0.00509 -2.96781 D58 -0.87091 0.00212 0.00000 0.00912 0.00933 -0.86158 D59 -1.00230 -0.00153 0.00000 -0.00767 -0.00753 -1.00983 D60 1.23055 -0.00083 0.00000 -0.01014 -0.01010 1.22045 D61 -2.96082 0.00121 0.00000 0.00409 0.00432 -2.95650 D62 -3.12841 -0.00111 0.00000 -0.00549 -0.00550 -3.13390 D63 -0.89555 -0.00041 0.00000 -0.00796 -0.00807 -0.90362 D64 1.19626 0.00163 0.00000 0.00628 0.00635 1.20261 D65 0.07381 -0.00251 0.00000 -0.02652 -0.02684 0.04697 D66 -2.27628 -0.00221 0.00000 -0.02896 -0.02932 -2.30560 D67 1.96343 0.00167 0.00000 -0.01287 -0.01336 1.95006 D68 -0.04083 0.00065 0.00000 0.00414 0.00403 -0.03680 D69 -1.81931 -0.00079 0.00000 0.01450 0.01432 -1.80499 D70 1.84110 0.00090 0.00000 -0.01565 -0.01570 1.82540 D71 1.80059 0.00099 0.00000 -0.01756 -0.01751 1.78308 D72 0.02212 -0.00045 0.00000 -0.00720 -0.00723 0.01489 D73 -2.60066 0.00124 0.00000 -0.03735 -0.03725 -2.63791 D74 -1.86861 -0.00185 0.00000 -0.00256 -0.00236 -1.87097 D75 2.63610 -0.00329 0.00000 0.00780 0.00792 2.64402 D76 0.01333 -0.00160 0.00000 -0.02234 -0.02210 -0.00878 D77 1.13839 0.00018 0.00000 0.03393 0.03397 1.17237 D78 -1.96856 -0.00056 0.00000 0.01884 0.01895 -1.94960 D79 -2.15875 -0.00021 0.00000 0.03495 0.03503 -2.12373 D80 -0.56625 0.00007 0.00000 0.05849 0.05857 -0.50769 D81 2.60998 -0.00068 0.00000 0.04340 0.04355 2.65353 D82 1.47235 0.00195 0.00000 0.01937 0.01934 1.49169 D83 3.06485 0.00223 0.00000 0.04291 0.04288 3.10773 D84 -0.04210 0.00149 0.00000 0.02781 0.02786 -0.01424 D85 -1.07020 -0.00001 0.00000 -0.04851 -0.04861 -1.11881 D86 1.98860 0.00360 0.00000 0.00313 0.00300 1.99159 D87 -3.03903 -0.00251 0.00000 -0.04219 -0.04227 -3.08129 D88 0.01977 0.00109 0.00000 0.00945 0.00934 0.02912 D89 0.57987 -0.00048 0.00000 -0.06474 -0.06490 0.51496 D90 -2.64452 0.00313 0.00000 -0.01310 -0.01329 -2.65782 D91 -0.04653 -0.00010 0.00000 0.00864 0.00860 -0.03793 D92 3.02921 0.00293 0.00000 0.05027 0.04986 3.07907 D93 -1.53789 -0.00307 0.00000 -0.02326 -0.02304 -1.56093 D94 0.05471 -0.00086 0.00000 -0.02228 -0.02230 0.03241 D95 -3.05923 -0.00150 0.00000 -0.03459 -0.03443 -3.09366 Item Value Threshold Converged? Maximum Force 0.028300 0.000450 NO RMS Force 0.005168 0.000300 NO Maximum Displacement 0.085702 0.001800 NO RMS Displacement 0.020083 0.001200 NO Predicted change in Energy=-4.062139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139789 0.809329 -0.233711 2 6 0 -1.183336 -0.714020 -0.151583 3 6 0 0.152408 -1.331342 0.109555 4 6 0 1.318560 -0.682344 -0.305394 5 6 0 1.349020 0.719010 -0.274087 6 6 0 0.189381 1.385819 0.132772 7 1 0 0.153468 -2.422979 0.266226 8 1 0 -1.933865 -1.021606 0.627491 9 1 0 -1.562340 -1.131373 -1.127159 10 1 0 -1.349329 1.123722 -1.296830 11 1 0 -1.948760 1.258345 0.402555 12 1 0 2.241911 -1.252082 -0.487723 13 1 0 2.305110 1.254587 -0.372854 14 1 0 0.201907 2.466979 0.349051 15 6 0 0.417285 -0.716751 2.171427 16 1 0 1.300947 -1.351420 2.266633 17 6 0 0.397130 0.689742 2.187309 18 1 0 1.263249 1.348584 2.284042 19 6 0 -0.925900 1.096950 2.728921 20 6 0 -0.888073 -1.175243 2.714593 21 8 0 -1.407706 -2.262215 2.894268 22 8 0 -1.489543 2.161957 2.908284 23 8 0 -1.662453 -0.053890 3.064712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526183 0.000000 3 C 2.523901 1.494487 0.000000 4 C 2.876405 2.506820 1.397602 0.000000 5 C 2.490774 2.912286 2.404788 1.402034 0.000000 6 C 1.494438 2.524784 2.717512 2.396734 1.398188 7 H 3.517138 2.209558 1.102822 2.171175 3.404904 8 H 2.173602 1.124659 2.171803 3.400535 3.823600 9 H 2.177870 1.126754 2.123631 3.029276 3.553542 10 H 1.128261 2.171736 3.203197 3.370823 2.913912 11 H 1.122891 2.187045 3.347722 3.865598 3.409411 12 H 3.968606 3.483507 2.174636 1.100192 2.174419 13 H 3.476340 4.011686 3.399098 2.174748 1.100320 14 H 2.210784 3.505466 3.806187 3.404915 2.181643 15 C 3.246242 2.821058 2.167764 2.635930 2.984975 16 H 4.108253 3.525012 2.443876 2.657686 3.277842 17 C 2.870149 3.152592 2.908906 2.990856 2.639208 18 H 3.521998 4.021490 3.625516 3.291338 2.635857 19 C 2.984235 3.412211 3.731009 4.172595 3.786311 20 C 3.562918 2.918025 2.809483 3.772599 4.186286 21 O 4.392085 3.424099 3.324922 4.490697 5.150311 22 O 3.438614 4.210439 4.767812 5.128667 4.501891 23 O 3.449336 3.318114 3.695749 4.543017 4.562227 6 7 8 9 10 6 C 0.000000 7 H 3.811304 0.000000 8 H 3.247863 2.539944 0.000000 9 H 3.315450 2.560032 1.796906 0.000000 10 H 2.116621 4.156997 2.940599 2.271478 0.000000 11 H 2.158861 4.241473 2.291068 2.863581 1.807028 12 H 3.399473 2.510186 4.328270 3.859505 4.381336 13 H 2.179263 4.308419 4.914330 4.606403 3.771708 14 H 1.102652 4.890899 4.099912 4.270820 2.630513 15 C 2.937491 2.571110 2.829237 3.869302 4.305470 16 H 3.644368 2.542946 3.641370 4.445746 5.084148 17 C 2.179175 3.665919 3.285617 4.259305 3.921439 18 H 2.404692 4.419036 4.310858 5.076458 4.438330 19 C 2.840296 4.429424 3.149647 4.498869 4.048046 20 C 3.792855 2.938734 2.339505 3.900720 4.646451 21 O 4.846101 3.060999 2.637088 4.180261 5.388253 22 O 3.335363 5.540902 3.941385 5.209234 4.333656 23 O 3.754773 4.091659 2.636321 4.329292 4.528561 11 12 13 14 15 11 H 0.000000 12 H 4.965538 0.000000 13 H 4.323966 2.510095 0.000000 14 H 2.467596 4.323566 2.532687 0.000000 15 C 3.553601 3.269086 3.731410 3.674722 0.000000 16 H 4.565770 2.912345 3.842720 4.411936 1.092121 17 C 3.001976 3.785458 3.242510 2.564347 1.406727 18 H 3.723593 3.924783 2.855416 2.474155 2.234713 19 C 2.546423 5.089182 4.481660 2.968620 2.324748 20 C 3.520359 4.478564 5.062886 4.477681 1.486339 21 O 4.346920 5.077197 6.068523 5.606626 2.498309 22 O 2.702975 6.091985 5.097899 3.082810 3.530709 23 O 2.981780 5.412902 5.410224 4.147943 2.358527 16 17 18 19 20 16 H 0.000000 17 C 2.233723 0.000000 18 H 2.700323 1.092516 0.000000 19 C 3.341717 1.486462 2.248024 0.000000 20 C 2.241321 2.325499 3.344139 2.272553 0.000000 21 O 2.925795 3.531469 4.532576 3.397567 1.218117 22 O 4.532369 2.499351 2.937537 1.218239 3.396496 23 O 3.332004 2.358963 3.337081 1.407018 1.407011 21 22 23 21 O 0.000000 22 O 4.424951 0.000000 23 O 2.229494 2.228081 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047559 -0.792768 1.428208 2 6 0 0.878537 0.723772 1.455951 3 6 0 1.295212 1.389353 0.184387 4 6 0 2.272939 0.805273 -0.625670 5 6 0 2.331431 -0.593729 -0.696883 6 6 0 1.429831 -1.322976 0.084299 7 1 0 1.105980 2.474304 0.127020 8 1 0 -0.186791 0.972983 1.716390 9 1 0 1.508119 1.156062 2.284400 10 1 0 1.874628 -1.080961 2.139456 11 1 0 0.113832 -1.296899 1.795483 12 1 0 2.866741 1.420034 -1.318410 13 1 0 2.924988 -1.083978 -1.483045 14 1 0 1.303735 -2.409084 -0.058218 15 6 0 -0.318843 0.719633 -1.098385 16 1 0 0.012363 1.388433 -1.895717 17 6 0 -0.272283 -0.686183 -1.118243 18 1 0 0.113522 -1.309800 -1.928087 19 6 0 -1.385392 -1.167679 -0.258756 20 6 0 -1.467728 1.103277 -0.236942 21 8 0 -1.938829 2.160320 0.143233 22 8 0 -1.770667 -2.261343 0.114832 23 8 0 -2.103591 -0.061343 0.231051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203044 0.8833975 0.6785555 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 470.7162253842 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002790 -0.001053 -0.000858 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494024400635E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003959703 -0.001221079 -0.000309022 2 6 0.002461893 0.002613091 -0.000605295 3 6 0.000074122 0.003689529 -0.002897690 4 6 -0.003022286 0.002982960 0.001609592 5 6 -0.004527849 -0.003252978 0.004625705 6 6 0.001035618 -0.003952282 -0.004201747 7 1 -0.000326212 0.000611767 0.000717918 8 1 0.001141781 -0.001406665 -0.000695370 9 1 0.000644809 0.000918333 0.000290934 10 1 -0.000403243 0.000031921 0.001475070 11 1 0.000526537 -0.000648683 0.000715921 12 1 -0.000538707 0.000294886 0.000214924 13 1 -0.001244093 -0.000185658 -0.001561529 14 1 0.000437991 -0.000936031 -0.000075111 15 6 0.001904877 -0.001880558 0.000053916 16 1 0.000626086 -0.000032266 -0.001187654 17 6 0.001554192 0.002720207 -0.000344098 18 1 0.000140996 -0.000226241 0.000618041 19 6 0.000838533 -0.000106812 -0.002795604 20 6 0.001208592 0.000489425 0.000085136 21 8 -0.002137636 -0.005834682 0.002122414 22 8 -0.001919735 0.005611675 0.002197555 23 8 -0.002435968 -0.000279859 -0.000054005 ------------------------------------------------------------------- Cartesian Forces: Max 0.005834682 RMS 0.002063817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006431455 RMS 0.001300286 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06670 0.00458 0.01041 0.01259 0.01672 Eigenvalues --- 0.01725 0.01887 0.02205 0.02548 0.02915 Eigenvalues --- 0.03141 0.03426 0.03544 0.03668 0.04004 Eigenvalues --- 0.04447 0.04670 0.04970 0.05486 0.06214 Eigenvalues --- 0.06791 0.06977 0.07324 0.07377 0.08441 Eigenvalues --- 0.08555 0.08888 0.09285 0.09508 0.10111 Eigenvalues --- 0.10971 0.12280 0.13392 0.14082 0.15565 Eigenvalues --- 0.15939 0.17573 0.18940 0.19757 0.24862 Eigenvalues --- 0.25216 0.26138 0.27506 0.29628 0.31325 Eigenvalues --- 0.35146 0.35606 0.35623 0.35725 0.36074 Eigenvalues --- 0.36166 0.36185 0.36195 0.36389 0.36636 Eigenvalues --- 0.36758 0.37280 0.38261 0.44172 0.48646 Eigenvalues --- 0.49021 0.88067 0.921081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D89 D80 D32 1 0.43258 0.41955 -0.22039 0.18493 -0.17244 D90 D75 D19 D31 D25 1 -0.16713 0.16187 0.16056 -0.15997 0.15761 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00167 -0.00172 0.00191 -0.06670 2 R2 0.02245 -0.01169 0.00270 0.00458 3 R3 -0.01624 -0.00219 -0.00191 0.01041 4 R4 -0.01362 0.00689 0.00108 0.01259 5 R5 -0.00015 -0.01003 -0.00055 0.01672 6 R6 -0.00958 0.01101 0.00016 0.01725 7 R7 -0.01414 0.00041 0.00039 0.01887 8 R8 0.06599 -0.07942 -0.00002 0.02205 9 R9 -0.00862 -0.00232 -0.00083 0.02548 10 R10 -0.25864 0.41955 -0.00028 0.02915 11 R11 -0.04101 0.07543 0.00062 0.03141 12 R12 -0.00813 0.00275 -0.00136 0.03426 13 R13 0.06375 -0.08125 -0.00014 0.03544 14 R14 -0.00815 0.00092 0.00040 0.03668 15 R15 -0.00859 -0.00211 -0.00020 0.04004 16 R16 -0.31737 0.43258 -0.00080 0.04447 17 R17 0.23285 -0.13007 -0.00050 0.04670 18 R18 -0.00532 0.00008 -0.00011 0.04970 19 R19 0.00539 -0.05924 0.00039 0.05486 20 R20 0.01557 0.04009 0.00031 0.06214 21 R21 -0.00538 -0.00396 -0.00013 0.06791 22 R22 0.01605 0.04099 -0.00011 0.06977 23 R23 0.01544 0.02627 0.00004 0.07324 24 R24 -0.00062 0.04451 0.00048 0.07377 25 R25 0.01537 0.02479 -0.00015 0.08441 26 R26 0.00438 0.03986 -0.00050 0.08555 27 A1 -0.01079 0.01797 -0.00018 0.08888 28 A2 0.00147 -0.00283 -0.00019 0.09285 29 A3 -0.00263 -0.00409 -0.00001 0.09508 30 A4 -0.00964 0.00243 0.00000 0.10111 31 A5 0.01106 -0.00747 0.00031 0.10971 32 A6 0.01158 -0.00723 0.00072 0.12280 33 A7 -0.03400 0.02272 -0.00042 0.13392 34 A8 0.03250 0.00661 -0.00015 0.14082 35 A9 -0.00454 -0.01099 0.00023 0.15565 36 A10 -0.02223 -0.02077 0.00020 0.15939 37 A11 0.02739 -0.00483 0.00040 0.17573 38 A12 0.00312 0.00591 -0.00135 0.18940 39 A13 -0.03511 0.03775 0.00112 0.19757 40 A14 -0.00947 0.00644 -0.00006 0.24862 41 A15 0.05755 -0.06831 -0.00194 0.25216 42 A16 -0.01963 0.01328 -0.00021 0.26138 43 A17 0.10166 -0.06981 0.00131 0.27506 44 A18 0.00034 -0.00527 -0.00013 0.29628 45 A19 -0.02682 0.02023 0.00174 0.31325 46 A20 0.01000 0.00507 -0.00084 0.35146 47 A21 0.01916 -0.02684 0.00046 0.35606 48 A22 -0.02926 0.02180 0.00032 0.35623 49 A23 0.01763 -0.02581 -0.00201 0.35725 50 A24 0.01413 0.00712 0.00030 0.36074 51 A25 -0.03962 0.04280 -0.00007 0.36166 52 A26 -0.01214 0.00777 -0.00001 0.36185 53 A27 0.03762 -0.03805 -0.00004 0.36195 54 A28 -0.01555 0.01012 -0.00056 0.36389 55 A29 0.08988 -0.07910 0.00024 0.36636 56 A30 0.03626 -0.03061 -0.00052 0.36758 57 A31 -0.04331 0.10776 0.00105 0.37280 58 A32 0.09134 -0.08418 0.00078 0.38261 59 A33 -0.00635 0.00355 -0.00403 0.44172 60 A34 0.08694 -0.05516 0.00543 0.48646 61 A35 -0.05187 0.03934 -0.01026 0.49021 62 A36 -0.02426 0.00891 0.00004 0.88067 63 A37 -0.01237 0.02217 0.01010 0.92108 64 A38 0.02137 -0.02821 0.000001000.00000 65 A39 0.07059 -0.05345 0.000001000.00000 66 A40 0.07578 -0.06007 0.000001000.00000 67 A41 -0.05269 0.03506 0.000001000.00000 68 A42 -0.00550 0.01876 0.000001000.00000 69 A43 -0.02502 0.01578 0.000001000.00000 70 A44 -0.02958 0.01280 0.000001000.00000 71 A45 0.01811 -0.02162 0.000001000.00000 72 A46 0.01150 0.01006 0.000001000.00000 73 A47 -0.08523 0.03579 0.000001000.00000 74 A48 0.01500 -0.00203 0.000001000.00000 75 A49 0.08493 -0.00199 0.000001000.00000 76 A50 -0.02838 0.01646 0.000001000.00000 77 A51 0.02142 -0.02226 0.000001000.00000 78 A52 0.00687 0.00645 0.000001000.00000 79 A53 -0.02315 0.00383 0.000001000.00000 80 D1 0.02232 -0.01882 0.000001000.00000 81 D2 -0.00640 -0.02450 0.000001000.00000 82 D3 0.01294 -0.01984 0.000001000.00000 83 D4 0.00443 -0.00642 0.000001000.00000 84 D5 -0.02428 -0.01210 0.000001000.00000 85 D6 -0.00495 -0.00744 0.000001000.00000 86 D7 0.01781 -0.01918 0.000001000.00000 87 D8 -0.01090 -0.02486 0.000001000.00000 88 D9 0.00843 -0.02021 0.000001000.00000 89 D10 0.12764 -0.13057 0.000001000.00000 90 D11 -0.04760 0.02644 0.000001000.00000 91 D12 0.01106 -0.02733 0.000001000.00000 92 D13 0.13875 -0.13942 0.000001000.00000 93 D14 -0.03650 0.01760 0.000001000.00000 94 D15 0.02216 -0.03618 0.000001000.00000 95 D16 0.12474 -0.12839 0.000001000.00000 96 D17 -0.05051 0.02863 0.000001000.00000 97 D18 0.00815 -0.02515 0.000001000.00000 98 D19 -0.18951 0.16056 0.000001000.00000 99 D20 -0.01423 0.00476 0.000001000.00000 100 D21 -0.04283 0.04564 0.000001000.00000 101 D22 -0.18971 0.15083 0.000001000.00000 102 D23 -0.01443 -0.00497 0.000001000.00000 103 D24 -0.04303 0.03591 0.000001000.00000 104 D25 -0.19750 0.15761 0.000001000.00000 105 D26 -0.02223 0.00181 0.000001000.00000 106 D27 -0.05082 0.04269 0.000001000.00000 107 D28 0.05032 0.03276 0.000001000.00000 108 D29 0.01453 0.05206 0.000001000.00000 109 D30 0.03752 0.03910 0.000001000.00000 110 D31 0.21636 -0.15997 0.000001000.00000 111 D32 0.23309 -0.17244 0.000001000.00000 112 D33 0.03559 0.00135 0.000001000.00000 113 D34 0.05232 -0.01112 0.000001000.00000 114 D35 0.09375 -0.04450 0.000001000.00000 115 D36 0.11049 -0.05697 0.000001000.00000 116 D37 0.01964 -0.03988 0.000001000.00000 117 D38 -0.00103 -0.03058 0.000001000.00000 118 D39 0.01736 -0.02687 0.000001000.00000 119 D40 0.01456 -0.02685 0.000001000.00000 120 D41 -0.00610 -0.01755 0.000001000.00000 121 D42 0.01229 -0.01384 0.000001000.00000 122 D43 0.01497 -0.02806 0.000001000.00000 123 D44 -0.00570 -0.01876 0.000001000.00000 124 D45 0.01269 -0.01505 0.000001000.00000 125 D46 -0.05072 -0.00104 0.000001000.00000 126 D47 -0.03571 0.01664 0.000001000.00000 127 D48 -0.06644 0.00804 0.000001000.00000 128 D49 -0.05143 0.02572 0.000001000.00000 129 D50 -0.11186 0.14480 0.000001000.00000 130 D51 0.07227 -0.02053 0.000001000.00000 131 D52 -0.02361 0.06286 0.000001000.00000 132 D53 -0.12737 0.13104 0.000001000.00000 133 D54 0.05676 -0.03430 0.000001000.00000 134 D55 -0.03912 0.04910 0.000001000.00000 135 D56 0.00261 -0.02003 0.000001000.00000 136 D57 -0.02212 -0.00902 0.000001000.00000 137 D58 -0.02986 -0.00655 0.000001000.00000 138 D59 0.01473 -0.03808 0.000001000.00000 139 D60 -0.01000 -0.02707 0.000001000.00000 140 D61 -0.01774 -0.02460 0.000001000.00000 141 D62 0.00990 -0.03038 0.000001000.00000 142 D63 -0.01483 -0.01937 0.000001000.00000 143 D64 -0.02257 -0.01690 0.000001000.00000 144 D65 -0.07294 -0.00054 0.000001000.00000 145 D66 -0.04161 -0.01852 0.000001000.00000 146 D67 -0.04398 -0.02524 0.000001000.00000 147 D68 -0.01158 0.03309 0.000001000.00000 148 D69 -0.09768 0.11041 0.000001000.00000 149 D70 0.08061 -0.03844 0.000001000.00000 150 D71 0.07931 -0.05683 0.000001000.00000 151 D72 -0.00679 0.02048 0.000001000.00000 152 D73 0.17150 -0.12837 0.000001000.00000 153 D74 -0.10140 0.08456 0.000001000.00000 154 D75 -0.18750 0.16187 0.000001000.00000 155 D76 -0.00921 0.01303 0.000001000.00000 156 D77 -0.04143 0.05505 0.000001000.00000 157 D78 -0.03629 0.01112 0.000001000.00000 158 D79 -0.12919 0.15072 0.000001000.00000 159 D80 -0.19533 0.18493 0.000001000.00000 160 D81 -0.19020 0.14100 0.000001000.00000 161 D82 0.04786 0.00968 0.000001000.00000 162 D83 -0.01827 0.04388 0.000001000.00000 163 D84 -0.01314 -0.00004 0.000001000.00000 164 D85 0.07937 -0.12448 0.000001000.00000 165 D86 0.08098 -0.07122 0.000001000.00000 166 D87 0.02741 -0.07552 0.000001000.00000 167 D88 0.02903 -0.02226 0.000001000.00000 168 D89 0.20302 -0.22039 0.000001000.00000 169 D90 0.20463 -0.16713 0.000001000.00000 170 D91 -0.03663 0.02237 0.000001000.00000 171 D92 -0.03622 0.06457 0.000001000.00000 172 D93 0.09334 -0.05274 0.000001000.00000 173 D94 0.03083 -0.01393 0.000001000.00000 174 D95 0.03538 -0.04887 0.000001000.00000 RFO step: Lambda0=5.473271847D-05 Lambda=-2.10372181D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02986275 RMS(Int)= 0.00071520 Iteration 2 RMS(Cart)= 0.00079652 RMS(Int)= 0.00018637 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00018637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88407 -0.00322 0.00000 -0.01506 -0.01509 2.86897 R2 2.82408 -0.00427 0.00000 -0.01590 -0.01597 2.80811 R3 2.13210 -0.00131 0.00000 -0.00625 -0.00625 2.12586 R4 2.12196 -0.00023 0.00000 0.00062 0.00062 2.12258 R5 2.82417 -0.00391 0.00000 -0.01598 -0.01618 2.80799 R6 2.12530 0.00003 0.00000 -0.00104 -0.00112 2.12418 R7 2.12926 -0.00081 0.00000 -0.00423 -0.00423 2.12503 R8 2.64109 -0.00467 0.00000 -0.00962 -0.00969 2.63140 R9 2.08403 -0.00050 0.00000 -0.00156 -0.00156 2.08247 R10 4.09648 -0.00033 0.00000 -0.02377 -0.02375 4.07273 R11 2.64946 -0.00487 0.00000 -0.02172 -0.02161 2.62785 R12 2.07906 -0.00064 0.00000 -0.00248 -0.00248 2.07658 R13 2.64219 -0.00594 0.00000 -0.01072 -0.01056 2.63164 R14 2.07930 -0.00103 0.00000 -0.00340 -0.00340 2.07590 R15 2.08371 -0.00093 0.00000 -0.00250 -0.00250 2.08121 R16 4.11804 -0.00046 0.00000 -0.04552 -0.04559 4.07246 R17 4.42102 0.00012 0.00000 0.05572 0.05585 4.47687 R18 2.06381 0.00042 0.00000 0.00105 0.00105 2.06486 R19 2.65833 0.00200 0.00000 0.01219 0.01218 2.67051 R20 2.80877 0.00225 0.00000 0.00309 0.00311 2.81189 R21 2.06456 0.00003 0.00000 0.00083 0.00083 2.06538 R22 2.80901 0.00233 0.00000 0.00334 0.00349 2.81249 R23 2.30214 0.00612 0.00000 0.00681 0.00681 2.30895 R24 2.65888 0.00387 0.00000 0.00687 0.00689 2.66576 R25 2.30191 0.00643 0.00000 0.00712 0.00712 2.30903 R26 2.65886 0.00349 0.00000 0.00667 0.00653 2.66540 A1 1.97928 0.00034 0.00000 0.00013 -0.00060 1.97869 A2 1.90027 -0.00044 0.00000 0.00514 0.00529 1.90556 A3 1.92632 0.00010 0.00000 -0.00805 -0.00781 1.91852 A4 1.86373 0.00001 0.00000 0.00819 0.00843 1.87216 A5 1.92576 -0.00015 0.00000 0.00109 0.00123 1.92699 A6 1.86366 0.00012 0.00000 -0.00626 -0.00636 1.85730 A7 1.97817 -0.00032 0.00000 0.00349 0.00311 1.98128 A8 1.90636 0.00086 0.00000 0.01590 0.01623 1.92259 A9 1.90998 -0.00045 0.00000 -0.00484 -0.00485 1.90513 A10 1.94168 -0.00039 0.00000 -0.02730 -0.02746 1.91422 A11 1.87437 0.00032 0.00000 0.00624 0.00650 1.88086 A12 1.84835 -0.00003 0.00000 0.00666 0.00665 1.85500 A13 2.09679 -0.00053 0.00000 -0.00227 -0.00237 2.09442 A14 2.02034 0.00012 0.00000 -0.00035 -0.00023 2.02011 A15 1.72976 0.00071 0.00000 0.00906 0.00876 1.73852 A16 2.09559 0.00042 0.00000 0.00623 0.00621 2.10180 A17 1.61961 -0.00004 0.00000 -0.00233 -0.00218 1.61743 A18 1.71671 -0.00070 0.00000 -0.01578 -0.01566 1.70105 A19 2.06649 0.00041 0.00000 -0.00530 -0.00536 2.06112 A20 2.10483 -0.00020 0.00000 0.00317 0.00309 2.10792 A21 2.09794 -0.00012 0.00000 0.00568 0.00560 2.10355 A22 2.05461 0.00104 0.00000 0.00694 0.00652 2.06113 A23 2.09831 -0.00028 0.00000 0.00634 0.00558 2.10389 A24 2.11140 -0.00057 0.00000 -0.00116 -0.00196 2.10945 A25 2.07411 -0.00058 0.00000 0.00524 0.00537 2.07948 A26 2.02244 0.00036 0.00000 0.00215 0.00224 2.02467 A27 1.76479 0.00054 0.00000 -0.02356 -0.02407 1.74072 A28 2.11212 0.00024 0.00000 -0.00651 -0.00668 2.10544 A29 1.61375 0.00024 0.00000 0.01965 0.01998 1.63373 A30 1.69833 -0.00082 0.00000 0.00068 0.00078 1.69911 A31 1.91520 0.00093 0.00000 -0.00510 -0.00574 1.90946 A32 1.58782 0.00038 0.00000 -0.00293 -0.00293 1.58489 A33 1.86759 -0.00085 0.00000 -0.00181 -0.00198 1.86560 A34 1.72422 0.00014 0.00000 0.00760 0.00763 1.73185 A35 2.20390 -0.00035 0.00000 -0.01102 -0.01092 2.19298 A36 2.09380 -0.00006 0.00000 0.00962 0.00970 2.10350 A37 1.86681 0.00056 0.00000 0.00097 0.00082 1.86763 A38 1.88608 -0.00126 0.00000 -0.00378 -0.00404 1.88205 A39 1.53722 0.00093 0.00000 0.02147 0.02164 1.55886 A40 1.74281 0.00000 0.00000 0.01599 0.01607 1.75888 A41 2.20507 -0.00056 0.00000 -0.01404 -0.01403 2.19104 A42 1.86582 0.00092 0.00000 0.00124 0.00110 1.86692 A43 2.10383 -0.00027 0.00000 -0.00418 -0.00469 2.09914 A44 2.35313 0.00024 0.00000 0.00038 -0.00001 2.35312 A45 1.90585 -0.00136 0.00000 -0.00338 -0.00367 1.90218 A46 2.02385 0.00112 0.00000 0.00424 0.00386 2.02770 A47 1.61713 -0.00138 0.00000 -0.01974 -0.01982 1.59731 A48 1.57029 0.00115 0.00000 0.05049 0.05048 1.62077 A49 1.49435 -0.00003 0.00000 -0.02293 -0.02296 1.47139 A50 2.35154 0.00022 0.00000 0.00144 0.00148 2.35302 A51 1.90546 -0.00099 0.00000 -0.00301 -0.00344 1.90202 A52 2.02604 0.00077 0.00000 0.00188 0.00210 2.02814 A53 1.88007 0.00087 0.00000 0.00592 0.00560 1.88567 D1 -0.12708 0.00029 0.00000 0.05941 0.05943 -0.06765 D2 2.04847 0.00022 0.00000 0.03843 0.03815 2.08662 D3 -2.21858 0.00041 0.00000 0.05258 0.05254 -2.16604 D4 1.94498 0.00022 0.00000 0.07329 0.07332 2.01831 D5 -2.16265 0.00014 0.00000 0.05230 0.05205 -2.11061 D6 -0.14651 0.00033 0.00000 0.06645 0.06643 -0.08008 D7 -2.29793 0.00016 0.00000 0.06414 0.06428 -2.23365 D8 -0.12239 0.00008 0.00000 0.04316 0.04300 -0.07938 D9 1.89375 0.00028 0.00000 0.05731 0.05739 1.95114 D10 0.67366 -0.00073 0.00000 -0.04440 -0.04442 0.62924 D11 -2.86845 -0.00062 0.00000 -0.04372 -0.04364 -2.91209 D12 -1.05594 -0.00116 0.00000 -0.05516 -0.05517 -1.11111 D13 -1.41933 -0.00039 0.00000 -0.05638 -0.05639 -1.47572 D14 1.32175 -0.00029 0.00000 -0.05569 -0.05561 1.26614 D15 3.13426 -0.00082 0.00000 -0.06713 -0.06713 3.06712 D16 2.84482 -0.00046 0.00000 -0.05408 -0.05419 2.79062 D17 -0.69729 -0.00035 0.00000 -0.05340 -0.05342 -0.75070 D18 1.11522 -0.00089 0.00000 -0.06484 -0.06494 1.05028 D19 -0.48572 0.00029 0.00000 -0.04209 -0.04203 -0.52776 D20 3.04989 0.00016 0.00000 -0.05319 -0.05320 2.99670 D21 1.23585 0.00055 0.00000 -0.03986 -0.03987 1.19599 D22 -2.64203 -0.00032 0.00000 -0.04458 -0.04456 -2.68660 D23 0.89358 -0.00044 0.00000 -0.05569 -0.05573 0.83786 D24 -0.92046 -0.00006 0.00000 -0.04236 -0.04240 -0.96285 D25 1.62598 -0.00026 0.00000 -0.04166 -0.04166 1.58432 D26 -1.12159 -0.00038 0.00000 -0.05276 -0.05282 -1.17441 D27 -2.93563 0.00000 0.00000 -0.03944 -0.03949 -2.97512 D28 -1.55911 0.00022 0.00000 0.04199 0.04210 -1.51702 D29 0.63760 0.00017 0.00000 0.03869 0.03824 0.67584 D30 2.66878 0.00033 0.00000 0.03600 0.03573 2.70451 D31 0.59886 -0.00028 0.00000 -0.00264 -0.00278 0.59608 D32 -2.72093 0.00023 0.00000 0.02044 0.02030 -2.70062 D33 -2.95374 -0.00023 0.00000 0.00735 0.00734 -2.94640 D34 0.00966 0.00028 0.00000 0.03043 0.03042 0.04009 D35 -1.18517 -0.00099 0.00000 -0.01144 -0.01128 -1.19645 D36 1.77823 -0.00048 0.00000 0.01164 0.01180 1.79003 D37 2.98892 0.00041 0.00000 0.03611 0.03614 3.02506 D38 -1.04962 -0.00004 0.00000 0.02255 0.02269 -1.02693 D39 0.88512 0.00038 0.00000 0.02603 0.02596 0.91108 D40 -1.18021 -0.00003 0.00000 0.03468 0.03459 -1.14563 D41 1.06442 -0.00048 0.00000 0.02112 0.02114 1.08556 D42 2.99917 -0.00006 0.00000 0.02459 0.02441 3.02358 D43 0.93065 0.00029 0.00000 0.03828 0.03832 0.96897 D44 -3.10789 -0.00016 0.00000 0.02473 0.02487 -3.08303 D45 -1.17315 0.00027 0.00000 0.02820 0.02814 -1.14501 D46 -0.03460 0.00012 0.00000 0.02299 0.02293 -0.01168 D47 2.90155 0.00107 0.00000 0.08797 0.08812 2.98966 D48 -2.99873 -0.00038 0.00000 0.00027 0.00017 -2.99856 D49 -0.06258 0.00057 0.00000 0.06525 0.06536 0.00278 D50 -0.61194 0.00032 0.00000 -0.00134 -0.00122 -0.61317 D51 2.95135 0.00019 0.00000 -0.00429 -0.00431 2.94705 D52 1.20528 0.00097 0.00000 -0.01625 -0.01645 1.18883 D53 2.73671 -0.00068 0.00000 -0.06777 -0.06757 2.66914 D54 0.01682 -0.00081 0.00000 -0.07072 -0.07065 -0.05383 D55 -1.72925 -0.00003 0.00000 -0.08268 -0.08279 -1.81205 D56 1.08509 0.00020 0.00000 0.03489 0.03461 1.11969 D57 -2.96781 -0.00031 0.00000 0.02735 0.02712 -2.94069 D58 -0.86158 -0.00041 0.00000 0.02802 0.02794 -0.83364 D59 -1.00983 0.00065 0.00000 0.02838 0.02826 -0.98157 D60 1.22045 0.00014 0.00000 0.02083 0.02077 1.24123 D61 -2.95650 0.00004 0.00000 0.02151 0.02160 -2.93491 D62 -3.13390 0.00047 0.00000 0.03143 0.03128 -3.10263 D63 -0.90362 -0.00003 0.00000 0.02388 0.02379 -0.87983 D64 1.20261 -0.00014 0.00000 0.02456 0.02461 1.22722 D65 0.04697 -0.00014 0.00000 -0.03481 -0.03488 0.01209 D66 -2.30560 -0.00038 0.00000 -0.03863 -0.03880 -2.34440 D67 1.95006 -0.00105 0.00000 -0.03706 -0.03692 1.91314 D68 -0.03680 -0.00010 0.00000 -0.02287 -0.02293 -0.05973 D69 -1.80499 -0.00004 0.00000 -0.04164 -0.04160 -1.84659 D70 1.82540 -0.00023 0.00000 -0.00582 -0.00596 1.81944 D71 1.78308 -0.00047 0.00000 -0.03384 -0.03386 1.74922 D72 0.01489 -0.00042 0.00000 -0.05261 -0.05253 -0.03764 D73 -2.63791 -0.00060 0.00000 -0.01680 -0.01689 -2.65480 D74 -1.87097 -0.00014 0.00000 -0.03104 -0.03100 -1.90198 D75 2.64402 -0.00008 0.00000 -0.04981 -0.04967 2.59435 D76 -0.00878 -0.00027 0.00000 -0.01400 -0.01403 -0.02281 D77 1.17237 0.00082 0.00000 0.05944 0.05954 1.23191 D78 -1.94960 0.00108 0.00000 0.03889 0.03897 -1.91063 D79 -2.12373 0.00003 0.00000 0.00451 0.00450 -2.11923 D80 -0.50769 0.00030 0.00000 0.05624 0.05621 -0.45147 D81 2.65353 0.00056 0.00000 0.03569 0.03564 2.68917 D82 1.49169 -0.00016 0.00000 0.00895 0.00887 1.50056 D83 3.10773 0.00011 0.00000 0.06068 0.06059 -3.11487 D84 -0.01424 0.00037 0.00000 0.04013 0.04001 0.02578 D85 -1.11881 -0.00142 0.00000 -0.06711 -0.06721 -1.18602 D86 1.99159 -0.00102 0.00000 -0.01380 -0.01393 1.97766 D87 -3.08129 -0.00034 0.00000 -0.06978 -0.06966 3.13223 D88 0.02912 0.00006 0.00000 -0.01647 -0.01638 0.01273 D89 0.51496 -0.00039 0.00000 -0.03302 -0.03300 0.48196 D90 -2.65782 0.00001 0.00000 0.02028 0.02028 -2.63754 D91 -0.03793 0.00016 0.00000 0.04142 0.04139 0.00347 D92 3.07907 0.00047 0.00000 0.08342 0.08345 -3.12066 D93 -1.56093 0.00109 0.00000 -0.02148 -0.02149 -1.58242 D94 0.03241 -0.00032 0.00000 -0.05016 -0.05016 -0.01775 D95 -3.09366 -0.00011 0.00000 -0.06642 -0.06643 3.12309 Item Value Threshold Converged? Maximum Force 0.006431 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.148439 0.001800 NO RMS Displacement 0.029952 0.001200 NO Predicted change in Energy=-1.232823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125774 0.813276 -0.210060 2 6 0 -1.169006 -0.703768 -0.169732 3 6 0 0.149815 -1.327244 0.113035 4 6 0 1.321114 -0.693487 -0.293657 5 6 0 1.353152 0.696645 -0.277266 6 6 0 0.207215 1.374265 0.131390 7 1 0 0.136761 -2.414577 0.291720 8 1 0 -1.921885 -1.049747 0.589872 9 1 0 -1.524616 -1.089358 -1.164417 10 1 0 -1.378982 1.162757 -1.248940 11 1 0 -1.914435 1.236818 0.468357 12 1 0 2.237712 -1.270746 -0.478468 13 1 0 2.294481 1.235459 -0.451404 14 1 0 0.237869 2.455986 0.335995 15 6 0 0.407738 -0.709964 2.161768 16 1 0 1.306015 -1.325742 2.250409 17 6 0 0.373268 0.702749 2.172403 18 1 0 1.237824 1.358325 2.303985 19 6 0 -0.958093 1.100698 2.705482 20 6 0 -0.889416 -1.181171 2.718056 21 8 0 -1.377983 -2.275682 2.955440 22 8 0 -1.511153 2.166048 2.933634 23 8 0 -1.692336 -0.061785 3.020896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518196 0.000000 3 C 2.512637 1.485924 0.000000 4 C 2.874819 2.493222 1.392475 0.000000 5 C 2.482579 2.886867 2.386730 1.390598 0.000000 6 C 1.485987 2.510554 2.702181 2.386846 1.392602 7 H 3.502116 2.201098 1.101995 2.169680 3.388666 8 H 2.178197 1.124068 2.143903 3.380028 3.811520 9 H 2.165616 1.124516 2.119480 3.002185 3.501199 10 H 1.124955 2.166263 3.223710 3.413023 2.937000 11 H 1.123220 2.174557 3.310861 3.843894 3.394830 12 H 3.965883 3.467348 2.170801 1.098879 2.166462 13 H 3.454654 3.979407 3.389046 2.166371 1.098520 14 H 2.203677 3.495583 3.790817 3.389552 2.171457 15 C 3.208970 2.814614 2.155195 2.619855 2.970057 16 H 4.067297 3.517053 2.430054 2.621497 3.237501 17 C 2.816997 3.137275 2.900310 2.988200 2.638388 18 H 3.493436 4.020489 3.632671 3.311286 2.667204 19 C 2.934470 3.401094 3.720638 4.172376 3.794984 20 C 3.550711 2.940307 2.808465 3.767585 4.186557 21 O 4.430086 3.504467 3.363475 4.510554 5.171481 22 O 3.444027 4.240730 4.787242 5.158885 4.546787 23 O 3.394967 3.296381 3.667501 4.523958 4.552811 6 7 8 9 10 6 C 0.000000 7 H 3.792888 0.000000 8 H 3.258698 2.487906 0.000000 9 H 3.278383 2.576182 1.799145 0.000000 10 H 2.113308 4.179525 2.927653 2.258401 0.000000 11 H 2.152636 4.191813 2.289804 2.868625 1.800363 12 H 3.389827 2.513072 4.300283 3.828647 4.426741 13 H 2.171542 4.304737 4.907563 4.527545 3.759745 14 H 1.101328 4.871814 4.125428 4.234035 2.607425 15 C 2.916617 2.544841 2.830805 3.865416 4.281633 16 H 3.603837 2.527682 3.640452 4.441777 5.064314 17 C 2.155051 3.648373 3.292928 4.236506 3.871379 18 H 2.404699 4.415466 4.326749 5.064784 4.416922 19 C 2.838791 4.402512 3.166878 4.482568 3.977242 20 C 3.797854 2.908855 2.369058 3.935164 4.633653 21 O 4.879572 3.067433 2.719312 4.289766 5.431360 22 O 3.381166 5.538724 4.000408 5.233725 4.303254 23 O 3.744300 4.040993 2.634130 4.312874 4.452999 11 12 13 14 15 11 H 0.000000 12 H 4.942133 0.000000 13 H 4.308241 2.506995 0.000000 14 H 2.477156 4.307116 2.517804 0.000000 15 C 3.471324 3.261000 3.764723 3.658625 0.000000 16 H 4.484832 2.884068 3.851832 4.371199 1.092676 17 C 2.902170 3.794463 3.295331 2.542551 1.413173 18 H 3.649799 3.956493 2.953607 2.465310 2.233178 19 C 2.436770 5.096514 4.534681 2.980202 2.332299 20 C 3.458104 4.472663 5.101253 4.491536 1.487986 21 O 4.337167 5.086734 6.117327 5.644568 2.504035 22 O 2.665276 6.124376 5.177580 3.144976 3.542509 23 O 2.872482 5.399297 5.443751 4.156147 2.359778 16 17 18 19 20 16 H 0.000000 17 C 2.234027 0.000000 18 H 2.685467 1.092955 0.000000 19 C 3.349759 1.488308 2.247137 0.000000 20 C 2.249335 2.332651 3.338509 2.282937 0.000000 21 O 2.933138 3.542750 4.524692 3.411558 1.221885 22 O 4.538263 2.504348 2.933556 1.221843 3.411291 23 O 3.343852 2.360333 3.334143 1.410661 1.410467 21 22 23 21 O 0.000000 22 O 4.443779 0.000000 23 O 2.237061 2.236892 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029766 -0.822135 1.394531 2 6 0 0.899447 0.688760 1.466158 3 6 0 1.295268 1.378239 0.210804 4 6 0 2.270394 0.820654 -0.612127 5 6 0 2.340075 -0.565514 -0.698417 6 6 0 1.439828 -1.315522 0.054167 7 1 0 1.082113 2.458669 0.170438 8 1 0 -0.152931 0.974252 1.739148 9 1 0 1.555915 1.076993 2.292512 10 1 0 1.811932 -1.160863 2.128700 11 1 0 0.066447 -1.304854 1.711740 12 1 0 2.866552 1.452430 -1.285171 13 1 0 2.993814 -1.046625 -1.438622 14 1 0 1.331915 -2.398320 -0.115615 15 6 0 -0.306279 0.728653 -1.076810 16 1 0 0.043470 1.391465 -1.871981 17 6 0 -0.264305 -0.683639 -1.103803 18 1 0 0.093141 -1.292733 -1.937941 19 6 0 -1.379283 -1.167767 -0.245022 20 6 0 -1.466078 1.113454 -0.227754 21 8 0 -1.971420 2.173083 0.111095 22 8 0 -1.804507 -2.267419 0.075679 23 8 0 -2.079743 -0.055853 0.267781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248611 0.8824919 0.6750779 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 470.9156881611 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005664 0.001031 0.000423 Ang= -0.66 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) = -0.501535760949E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 -0.003326667 0.001149585 -0.000257345 2 6 -0.002850846 -0.001626710 -0.000483615 3 6 -0.001489153 -0.004318644 0.006052627 4 6 0.005022714 -0.000872368 -0.003229557 5 6 0.005574364 0.001039982 -0.003510747 6 6 -0.002540295 0.003238525 0.006177051 7 1 0.000080193 -0.000811267 -0.000335224 8 1 -0.001345690 0.000103009 -0.000546162 9 1 -0.000180357 -0.000510823 -0.000919984 10 1 -0.000492701 0.000498783 -0.000893846 11 1 -0.000404119 0.000496101 0.000396845 12 1 0.000639298 -0.000455251 0.000246931 13 1 0.000937185 0.000471643 0.000723272 14 1 0.000118680 0.000929657 -0.000420642 15 6 -0.000826777 -0.001747397 -0.002350516 16 1 -0.000053804 -0.000089580 0.000724916 17 6 0.000126086 0.002434568 -0.003369677 18 1 0.000071139 0.000097845 0.000533391 19 6 -0.000072853 0.000763002 0.002851056 20 6 -0.000818328 -0.001029266 0.000852893 21 8 0.001007692 0.003040581 -0.000545939 22 8 0.000832802 -0.002940184 -0.001095307 23 8 -0.000008563 0.000138208 -0.000600419 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177051 RMS 0.002036816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007174682 RMS 0.001133807 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 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05758 0.00273 0.01012 0.01371 0.01713 Eigenvalues --- 0.01752 0.01862 0.02188 0.02542 0.02900 Eigenvalues --- 0.03126 0.03411 0.03552 0.03693 0.04050 Eigenvalues --- 0.04483 0.04664 0.04968 0.05455 0.06243 Eigenvalues --- 0.06741 0.06928 0.07331 0.07343 0.08399 Eigenvalues --- 0.08559 0.08884 0.09266 0.09599 0.10092 Eigenvalues --- 0.11023 0.12380 0.13283 0.14138 0.15739 Eigenvalues --- 0.16044 0.17586 0.18976 0.19731 0.24863 Eigenvalues --- 0.25178 0.26161 0.27511 0.29642 0.31359 Eigenvalues --- 0.35146 0.35605 0.35624 0.35799 0.36078 Eigenvalues --- 0.36169 0.36185 0.36195 0.36402 0.36636 Eigenvalues --- 0.36759 0.37355 0.38279 0.44237 0.48658 Eigenvalues --- 0.50696 0.88067 0.922861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D89 D75 D32 1 0.46679 0.43133 -0.23915 0.17782 -0.16405 D19 D90 D22 D53 D25 1 0.16209 -0.15788 0.15012 0.15010 0.14935 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00330 -0.00398 -0.00380 -0.05758 2 R2 0.02479 -0.01549 0.00071 0.00273 3 R3 -0.01606 -0.00019 -0.00032 0.01012 4 R4 -0.01394 0.00241 -0.00068 0.01371 5 R5 0.00009 -0.01651 -0.00001 0.01713 6 R6 -0.00995 0.00952 0.00079 0.01752 7 R7 -0.01412 -0.00117 -0.00044 0.01862 8 R8 0.06681 -0.09563 -0.00040 0.02188 9 R9 -0.00867 -0.00437 0.00102 0.02542 10 R10 -0.25770 0.43133 -0.00001 0.02900 11 R11 -0.03924 0.07814 -0.00002 0.03126 12 R12 -0.00810 0.00192 -0.00067 0.03411 13 R13 0.06541 -0.09239 -0.00013 0.03552 14 R14 -0.00805 0.00119 -0.00008 0.03693 15 R15 -0.00857 -0.00176 -0.00047 0.04050 16 R16 -0.31618 0.46679 0.00035 0.04483 17 R17 0.22404 -0.11499 0.00019 0.04664 18 R18 -0.00552 -0.00259 0.00019 0.04968 19 R19 0.00457 -0.08125 -0.00037 0.05455 20 R20 0.01623 0.02668 -0.00010 0.06243 21 R21 -0.00556 -0.00561 -0.00007 0.06741 22 R22 0.01612 0.03029 0.00037 0.06928 23 R23 0.01509 0.01920 0.00001 0.07331 24 R24 -0.00174 0.03189 -0.00014 0.07343 25 R25 0.01500 0.01691 0.00048 0.08399 26 R26 0.00347 0.02918 0.00063 0.08559 27 A1 -0.01063 0.01740 0.00102 0.08884 28 A2 0.00034 -0.00947 0.00009 0.09266 29 A3 -0.00129 0.00104 -0.00043 0.09599 30 A4 -0.00937 -0.00155 0.00004 0.10092 31 A5 0.01002 -0.00413 -0.00010 0.11023 32 A6 0.01214 -0.00488 0.00000 0.12380 33 A7 -0.03503 0.02106 -0.00075 0.13283 34 A8 0.03219 -0.00124 0.00038 0.14138 35 A9 -0.00416 -0.01224 0.00015 0.15739 36 A10 -0.02090 -0.00207 0.00023 0.16044 37 A11 0.02756 -0.01524 0.00011 0.17586 38 A12 0.00266 0.00861 0.00098 0.18976 39 A13 -0.03559 0.03748 -0.00103 0.19731 40 A14 -0.00871 0.00439 0.00010 0.24863 41 A15 0.05669 -0.06546 0.00205 0.25178 42 A16 -0.01879 0.00942 0.00011 0.26161 43 A17 0.10206 -0.06144 -0.00014 0.27511 44 A18 0.00218 -0.00466 -0.00002 0.29642 45 A19 -0.02669 0.02277 -0.00038 0.31359 46 A20 0.00984 0.00599 0.00042 0.35146 47 A21 0.01878 -0.03060 0.00013 0.35605 48 A22 -0.02905 0.01829 -0.00003 0.35624 49 A23 0.01692 -0.03052 0.00211 0.35799 50 A24 0.01337 0.01138 -0.00044 0.36078 51 A25 -0.03921 0.03712 0.00034 0.36169 52 A26 -0.01164 0.00214 -0.00006 0.36185 53 A27 0.03933 -0.03538 0.00011 0.36195 54 A28 -0.01627 0.01613 0.00005 0.36402 55 A29 0.08823 -0.07690 0.00006 0.36636 56 A30 0.03681 -0.02300 0.00037 0.36759 57 A31 -0.04279 0.09221 -0.00184 0.37355 58 A32 0.09152 -0.07569 -0.00026 0.38279 59 A33 -0.00591 0.00176 0.00019 0.44237 60 A34 0.08611 -0.06419 -0.00059 0.48658 61 A35 -0.05117 0.04473 0.01265 0.50696 62 A36 -0.02572 0.00421 -0.00002 0.88067 63 A37 -0.01209 0.02197 -0.00518 0.92286 64 A38 0.02141 -0.02699 0.000001000.00000 65 A39 0.07048 -0.06513 0.000001000.00000 66 A40 0.07479 -0.06347 0.000001000.00000 67 A41 -0.05367 0.04358 0.000001000.00000 68 A42 -0.00610 0.02003 0.000001000.00000 69 A43 -0.02907 0.01877 0.000001000.00000 70 A44 -0.03060 0.00966 0.000001000.00000 71 A45 0.01944 -0.02080 0.000001000.00000 72 A46 0.01120 0.00980 0.000001000.00000 73 A47 -0.08388 0.04809 0.000001000.00000 74 A48 0.01228 -0.03162 0.000001000.00000 75 A49 0.08684 0.01012 0.000001000.00000 76 A50 -0.02768 0.01233 0.000001000.00000 77 A51 0.02196 -0.01935 0.000001000.00000 78 A52 0.00573 0.00700 0.000001000.00000 79 A53 -0.02297 -0.00109 0.000001000.00000 80 D1 0.01570 -0.03178 0.000001000.00000 81 D2 -0.01259 -0.02013 0.000001000.00000 82 D3 0.00653 -0.01755 0.000001000.00000 83 D4 -0.00278 -0.02911 0.000001000.00000 84 D5 -0.03106 -0.01746 0.000001000.00000 85 D6 -0.01194 -0.01488 0.000001000.00000 86 D7 0.01132 -0.03987 0.000001000.00000 87 D8 -0.01697 -0.02822 0.000001000.00000 88 D9 0.00215 -0.02564 0.000001000.00000 89 D10 0.13137 -0.11404 0.000001000.00000 90 D11 -0.04548 0.03245 0.000001000.00000 91 D12 0.01475 -0.01253 0.000001000.00000 92 D13 0.14393 -0.11184 0.000001000.00000 93 D14 -0.03292 0.03464 0.000001000.00000 94 D15 0.02731 -0.01034 0.000001000.00000 95 D16 0.12954 -0.10302 0.000001000.00000 96 D17 -0.04731 0.04347 0.000001000.00000 97 D18 0.01292 -0.00151 0.000001000.00000 98 D19 -0.18580 0.16209 0.000001000.00000 99 D20 -0.00934 0.02008 0.000001000.00000 100 D21 -0.03966 0.05917 0.000001000.00000 101 D22 -0.18673 0.15012 0.000001000.00000 102 D23 -0.01027 0.00811 0.000001000.00000 103 D24 -0.04059 0.04721 0.000001000.00000 104 D25 -0.19401 0.14935 0.000001000.00000 105 D26 -0.01755 0.00734 0.000001000.00000 106 D27 -0.04787 0.04643 0.000001000.00000 107 D28 0.04605 0.01072 0.000001000.00000 108 D29 0.00917 0.03526 0.000001000.00000 109 D30 0.03250 0.02099 0.000001000.00000 110 D31 0.21664 -0.14798 0.000001000.00000 111 D32 0.23231 -0.16405 0.000001000.00000 112 D33 0.03383 0.00002 0.000001000.00000 113 D34 0.04950 -0.01605 0.000001000.00000 114 D35 0.09526 -0.04116 0.000001000.00000 115 D36 0.11093 -0.05724 0.000001000.00000 116 D37 0.01678 -0.04708 0.000001000.00000 117 D38 -0.00356 -0.02847 0.000001000.00000 118 D39 0.01500 -0.02902 0.000001000.00000 119 D40 0.01215 -0.03272 0.000001000.00000 120 D41 -0.00819 -0.01410 0.000001000.00000 121 D42 0.01037 -0.01466 0.000001000.00000 122 D43 0.01183 -0.03491 0.000001000.00000 123 D44 -0.00851 -0.01629 0.000001000.00000 124 D45 0.01005 -0.01684 0.000001000.00000 125 D46 -0.05426 -0.00858 0.000001000.00000 126 D47 -0.04329 -0.01431 0.000001000.00000 127 D48 -0.06908 0.00407 0.000001000.00000 128 D49 -0.05810 -0.00165 0.000001000.00000 129 D50 -0.11174 0.14084 0.000001000.00000 130 D51 0.07275 -0.00964 0.000001000.00000 131 D52 -0.02188 0.06182 0.000001000.00000 132 D53 -0.12304 0.15010 0.000001000.00000 133 D54 0.06145 -0.00038 0.000001000.00000 134 D55 -0.03318 0.07108 0.000001000.00000 135 D56 0.00002 -0.01895 0.000001000.00000 136 D57 -0.02488 -0.00407 0.000001000.00000 137 D58 -0.03208 -0.00513 0.000001000.00000 138 D59 0.01275 -0.03287 0.000001000.00000 139 D60 -0.01216 -0.01800 0.000001000.00000 140 D61 -0.01936 -0.01905 0.000001000.00000 141 D62 0.00694 -0.03119 0.000001000.00000 142 D63 -0.01797 -0.01631 0.000001000.00000 143 D64 -0.02517 -0.01737 0.000001000.00000 144 D65 -0.06956 0.02346 0.000001000.00000 145 D66 -0.03465 0.00916 0.000001000.00000 146 D67 -0.03994 -0.00069 0.000001000.00000 147 D68 -0.01022 0.02891 0.000001000.00000 148 D69 -0.09444 0.11544 0.000001000.00000 149 D70 0.08086 -0.04566 0.000001000.00000 150 D71 0.08119 -0.04806 0.000001000.00000 151 D72 -0.00303 0.03847 0.000001000.00000 152 D73 0.17227 -0.12263 0.000001000.00000 153 D74 -0.09943 0.09129 0.000001000.00000 154 D75 -0.18364 0.17782 0.000001000.00000 155 D76 -0.00834 0.01672 0.000001000.00000 156 D77 -0.04628 0.01834 0.000001000.00000 157 D78 -0.03921 -0.01388 0.000001000.00000 158 D79 -0.13135 0.14131 0.000001000.00000 159 D80 -0.20134 0.14621 0.000001000.00000 160 D81 -0.19427 0.11400 0.000001000.00000 161 D82 0.04734 -0.00328 0.000001000.00000 162 D83 -0.02266 0.00163 0.000001000.00000 163 D84 -0.01559 -0.03059 0.000001000.00000 164 D85 0.08499 -0.12828 0.000001000.00000 165 D86 0.08246 -0.04701 0.000001000.00000 166 D87 0.03289 -0.07934 0.000001000.00000 167 D88 0.03036 0.00193 0.000001000.00000 168 D89 0.20648 -0.23915 0.000001000.00000 169 D90 0.20395 -0.15788 0.000001000.00000 170 D91 -0.04026 -0.02094 0.000001000.00000 171 D92 -0.04163 0.04320 0.000001000.00000 172 D93 0.09616 -0.02436 0.000001000.00000 173 D94 0.03473 0.03218 0.000001000.00000 174 D95 0.04030 0.00672 0.000001000.00000 RFO step: Lambda0=2.494974843D-04 Lambda=-7.28076072D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01580424 RMS(Int)= 0.00018819 Iteration 2 RMS(Cart)= 0.00022482 RMS(Int)= 0.00005549 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86897 0.00356 0.00000 0.01300 0.01301 2.88198 R2 2.80811 0.00432 0.00000 0.01288 0.01287 2.82098 R3 2.12586 0.00109 0.00000 0.00349 0.00349 2.12935 R4 2.12258 0.00071 0.00000 0.00280 0.00280 2.12538 R5 2.80799 0.00448 0.00000 0.01402 0.01400 2.82198 R6 2.12418 0.00013 0.00000 0.00001 0.00004 2.12422 R7 2.12503 0.00105 0.00000 0.00293 0.00293 2.12796 R8 2.63140 0.00689 0.00000 0.00860 0.00863 2.64003 R9 2.08247 0.00075 0.00000 0.00157 0.00157 2.08404 R10 4.07273 -0.00121 0.00000 0.03565 0.03564 4.10837 R11 2.62785 0.00382 0.00000 0.01795 0.01801 2.64586 R12 2.07658 0.00073 0.00000 0.00214 0.00214 2.07872 R13 2.63164 0.00717 0.00000 0.00688 0.00690 2.63854 R14 2.07590 0.00092 0.00000 0.00265 0.00265 2.07855 R15 2.08121 0.00084 0.00000 0.00241 0.00241 2.08362 R16 4.07246 -0.00155 0.00000 0.02982 0.02978 4.10223 R17 4.47687 0.00055 0.00000 0.03810 0.03812 4.51499 R18 2.06486 0.00007 0.00000 -0.00002 -0.00002 2.06484 R19 2.67051 0.00206 0.00000 -0.00331 -0.00337 2.66714 R20 2.81189 0.00007 0.00000 0.00398 0.00402 2.81590 R21 2.06538 0.00018 0.00000 0.00044 0.00044 2.06582 R22 2.81249 -0.00028 0.00000 0.00442 0.00436 2.81686 R23 2.30895 -0.00315 0.00000 -0.00261 -0.00261 2.30634 R24 2.66576 -0.00108 0.00000 0.00063 0.00058 2.66635 R25 2.30903 -0.00323 0.00000 -0.00259 -0.00259 2.30644 R26 2.66540 -0.00106 0.00000 0.00021 0.00023 2.66563 A1 1.97869 -0.00013 0.00000 0.00093 0.00067 1.97935 A2 1.90556 0.00036 0.00000 0.00048 0.00055 1.90611 A3 1.91852 -0.00007 0.00000 0.00392 0.00401 1.92252 A4 1.87216 -0.00001 0.00000 0.00119 0.00128 1.87344 A5 1.92699 -0.00001 0.00000 -0.00096 -0.00089 1.92610 A6 1.85730 -0.00013 0.00000 -0.00611 -0.00615 1.85115 A7 1.98128 0.00027 0.00000 0.00126 0.00109 1.98237 A8 1.92259 -0.00073 0.00000 -0.00752 -0.00739 1.91520 A9 1.90513 0.00038 0.00000 0.00158 0.00162 1.90675 A10 1.91422 0.00017 0.00000 0.00302 0.00300 1.91723 A11 1.88086 -0.00012 0.00000 -0.00581 -0.00575 1.87511 A12 1.85500 0.00003 0.00000 0.00802 0.00800 1.86300 A13 2.09442 0.00027 0.00000 -0.00213 -0.00216 2.09226 A14 2.02011 -0.00009 0.00000 0.00200 0.00201 2.02212 A15 1.73852 -0.00044 0.00000 -0.00036 -0.00042 1.73810 A16 2.10180 -0.00024 0.00000 0.00169 0.00170 2.10350 A17 1.61743 -0.00007 0.00000 -0.00089 -0.00085 1.61658 A18 1.70105 0.00066 0.00000 -0.00281 -0.00280 1.69825 A19 2.06112 -0.00060 0.00000 0.00075 0.00070 2.06183 A20 2.10792 0.00016 0.00000 -0.00090 -0.00097 2.10695 A21 2.10355 0.00037 0.00000 -0.00269 -0.00275 2.10080 A22 2.06113 -0.00070 0.00000 -0.00038 -0.00045 2.06068 A23 2.10389 0.00042 0.00000 -0.00125 -0.00132 2.10257 A24 2.10945 0.00020 0.00000 -0.00112 -0.00120 2.10825 A25 2.07948 0.00051 0.00000 0.00861 0.00853 2.08801 A26 2.02467 -0.00012 0.00000 -0.00121 -0.00114 2.02354 A27 1.74072 -0.00022 0.00000 -0.01189 -0.01195 1.72877 A28 2.10544 -0.00047 0.00000 -0.00517 -0.00517 2.10027 A29 1.63373 -0.00013 0.00000 -0.00047 -0.00037 1.63336 A30 1.69911 0.00052 0.00000 0.00663 0.00662 1.70573 A31 1.90946 -0.00075 0.00000 -0.01398 -0.01405 1.89541 A32 1.58489 -0.00042 0.00000 -0.01366 -0.01365 1.57123 A33 1.86560 0.00082 0.00000 0.00265 0.00264 1.86825 A34 1.73185 0.00010 0.00000 -0.00744 -0.00741 1.72444 A35 2.19298 0.00019 0.00000 0.00620 0.00621 2.19918 A36 2.10350 0.00014 0.00000 0.00115 0.00105 2.10455 A37 1.86763 -0.00056 0.00000 0.00236 0.00225 1.86988 A38 1.88205 0.00078 0.00000 0.00030 0.00023 1.88228 A39 1.55886 -0.00030 0.00000 -0.00604 -0.00600 1.55287 A40 1.75888 0.00023 0.00000 0.00298 0.00302 1.76190 A41 2.19104 0.00041 0.00000 0.00742 0.00748 2.19852 A42 1.86692 -0.00088 0.00000 -0.00260 -0.00269 1.86423 A43 2.09914 0.00014 0.00000 -0.00309 -0.00306 2.09609 A44 2.35312 0.00001 0.00000 0.00098 0.00104 2.35416 A45 1.90218 0.00095 0.00000 0.00257 0.00233 1.90451 A46 2.02770 -0.00095 0.00000 -0.00326 -0.00320 2.02450 A47 1.59731 0.00071 0.00000 0.01080 0.01075 1.60806 A48 1.62077 -0.00041 0.00000 -0.00018 -0.00013 1.62064 A49 1.47139 -0.00005 0.00000 0.00300 0.00299 1.47439 A50 2.35302 -0.00003 0.00000 0.00142 0.00140 2.35443 A51 1.90202 0.00058 0.00000 -0.00037 -0.00045 1.90157 A52 2.02814 -0.00055 0.00000 -0.00106 -0.00108 2.02706 A53 1.88567 -0.00009 0.00000 -0.00185 -0.00203 1.88364 D1 -0.06765 0.00016 0.00000 0.03790 0.03790 -0.02975 D2 2.08662 0.00003 0.00000 0.03703 0.03699 2.12361 D3 -2.16604 -0.00013 0.00000 0.04335 0.04336 -2.12268 D4 2.01831 0.00031 0.00000 0.04034 0.04032 2.05863 D5 -2.11061 0.00018 0.00000 0.03947 0.03941 -2.07120 D6 -0.08008 0.00002 0.00000 0.04579 0.04578 -0.03430 D7 -2.23365 0.00032 0.00000 0.03547 0.03550 -2.19816 D8 -0.07938 0.00019 0.00000 0.03461 0.03459 -0.04480 D9 1.95114 0.00003 0.00000 0.04093 0.04096 1.99210 D10 0.62924 0.00044 0.00000 -0.03347 -0.03350 0.59574 D11 -2.91209 0.00014 0.00000 -0.02900 -0.02899 -2.94108 D12 -1.11111 0.00059 0.00000 -0.02816 -0.02815 -1.13926 D13 -1.47572 0.00009 0.00000 -0.03546 -0.03547 -1.51119 D14 1.26614 -0.00022 0.00000 -0.03099 -0.03096 1.23518 D15 3.06712 0.00023 0.00000 -0.03016 -0.03012 3.03700 D16 2.79062 0.00026 0.00000 -0.02837 -0.02842 2.76220 D17 -0.75070 -0.00005 0.00000 -0.02390 -0.02391 -0.77462 D18 1.05028 0.00040 0.00000 -0.02306 -0.02307 1.02720 D19 -0.52776 -0.00064 0.00000 -0.02230 -0.02230 -0.55005 D20 2.99670 -0.00043 0.00000 -0.02697 -0.02697 2.96973 D21 1.19599 -0.00092 0.00000 -0.02412 -0.02412 1.17187 D22 -2.68660 -0.00002 0.00000 -0.01568 -0.01571 -2.70230 D23 0.83786 0.00020 0.00000 -0.02035 -0.02038 0.81748 D24 -0.96285 -0.00030 0.00000 -0.01750 -0.01753 -0.98038 D25 1.58432 -0.00008 0.00000 -0.02358 -0.02359 1.56073 D26 -1.17441 0.00014 0.00000 -0.02824 -0.02826 -1.20267 D27 -2.97512 -0.00036 0.00000 -0.02540 -0.02541 -3.00053 D28 -1.51702 -0.00010 0.00000 0.01993 0.01998 -1.49704 D29 0.67584 -0.00014 0.00000 0.01840 0.01830 0.69413 D30 2.70451 -0.00018 0.00000 0.01744 0.01742 2.72193 D31 0.59608 0.00031 0.00000 -0.00148 -0.00153 0.59455 D32 -2.70062 -0.00021 0.00000 -0.02228 -0.02231 -2.72293 D33 -2.94640 0.00012 0.00000 0.00342 0.00338 -2.94301 D34 0.04009 -0.00039 0.00000 -0.01738 -0.01739 0.02269 D35 -1.19645 0.00082 0.00000 -0.00015 -0.00015 -1.19659 D36 1.79003 0.00030 0.00000 -0.02095 -0.02092 1.76911 D37 3.02506 -0.00016 0.00000 -0.00823 -0.00820 3.01686 D38 -1.02693 0.00009 0.00000 -0.00629 -0.00624 -1.03318 D39 0.91108 -0.00024 0.00000 -0.00584 -0.00592 0.90517 D40 -1.14563 0.00003 0.00000 -0.01067 -0.01068 -1.15631 D41 1.08556 0.00028 0.00000 -0.00873 -0.00872 1.07684 D42 3.02358 -0.00004 0.00000 -0.00829 -0.00839 3.01518 D43 0.96897 -0.00013 0.00000 -0.00950 -0.00948 0.95949 D44 -3.08303 0.00012 0.00000 -0.00756 -0.00752 -3.09054 D45 -1.14501 -0.00021 0.00000 -0.00711 -0.00719 -1.15220 D46 -0.01168 -0.00002 0.00000 0.00610 0.00612 -0.00556 D47 2.98966 -0.00065 0.00000 -0.01604 -0.01600 2.97366 D48 -2.99856 0.00051 0.00000 0.02668 0.02666 -2.97190 D49 0.00278 -0.00012 0.00000 0.00454 0.00454 0.00732 D50 -0.61317 -0.00033 0.00000 0.01033 0.01040 -0.60277 D51 2.94705 -0.00011 0.00000 0.00453 0.00455 2.95160 D52 1.18883 -0.00056 0.00000 -0.00206 -0.00207 1.18675 D53 2.66914 0.00028 0.00000 0.03256 0.03261 2.70175 D54 -0.05383 0.00050 0.00000 0.02675 0.02676 -0.02707 D55 -1.81205 0.00005 0.00000 0.02016 0.02013 -1.79191 D56 1.11969 -0.00034 0.00000 -0.00179 -0.00189 1.11780 D57 -2.94069 0.00016 0.00000 0.00387 0.00384 -2.93686 D58 -0.83364 0.00027 0.00000 -0.00028 -0.00028 -0.83392 D59 -0.98157 -0.00080 0.00000 -0.00848 -0.00854 -0.99011 D60 1.24123 -0.00029 0.00000 -0.00282 -0.00281 1.23842 D61 -2.93491 -0.00019 0.00000 -0.00697 -0.00693 -2.94183 D62 -3.10263 -0.00038 0.00000 -0.00413 -0.00421 -3.10684 D63 -0.87983 0.00013 0.00000 0.00153 0.00152 -0.87831 D64 1.22722 0.00023 0.00000 -0.00263 -0.00260 1.22462 D65 0.01209 -0.00021 0.00000 -0.01675 -0.01672 -0.00463 D66 -2.34440 -0.00021 0.00000 -0.01922 -0.01922 -2.36362 D67 1.91314 0.00031 0.00000 -0.01819 -0.01817 1.89497 D68 -0.05973 0.00022 0.00000 0.00974 0.00974 -0.04998 D69 -1.84659 -0.00022 0.00000 0.01387 0.01387 -1.83272 D70 1.81944 0.00043 0.00000 0.01211 0.01208 1.83152 D71 1.74922 0.00043 0.00000 -0.00317 -0.00319 1.74603 D72 -0.03764 0.00000 0.00000 0.00096 0.00093 -0.03671 D73 -2.65480 0.00064 0.00000 -0.00080 -0.00085 -2.65565 D74 -1.90198 0.00000 0.00000 0.01606 0.01607 -1.88590 D75 2.59435 -0.00043 0.00000 0.02019 0.02020 2.61455 D76 -0.02281 0.00021 0.00000 0.01843 0.01841 -0.00439 D77 1.23191 -0.00044 0.00000 0.01959 0.01961 1.25152 D78 -1.91063 -0.00076 0.00000 0.00197 0.00198 -1.90865 D79 -2.11923 -0.00017 0.00000 0.02930 0.02925 -2.08998 D80 -0.45147 -0.00004 0.00000 0.04004 0.04003 -0.41144 D81 2.68917 -0.00036 0.00000 0.02242 0.02240 2.71157 D82 1.50056 0.00020 0.00000 0.00951 0.00945 1.51002 D83 -3.11487 0.00033 0.00000 0.02025 0.02024 -3.09463 D84 0.02578 0.00001 0.00000 0.00263 0.00261 0.02839 D85 -1.18602 0.00067 0.00000 -0.01613 -0.01619 -1.20221 D86 1.97766 0.00031 0.00000 -0.03300 -0.03312 1.94454 D87 3.13223 0.00001 0.00000 -0.01681 -0.01677 3.11546 D88 0.01273 -0.00035 0.00000 -0.03368 -0.03371 -0.02097 D89 0.48196 0.00050 0.00000 -0.02224 -0.02222 0.45974 D90 -2.63754 0.00014 0.00000 -0.03911 -0.03916 -2.67670 D91 0.00347 0.00035 0.00000 0.03530 0.03532 0.03878 D92 -3.12066 0.00006 0.00000 0.02192 0.02192 -3.09874 D93 -1.58242 -0.00092 0.00000 -0.03629 -0.03619 -1.61861 D94 -0.01775 -0.00024 0.00000 -0.02374 -0.02371 -0.04146 D95 3.12309 -0.00049 0.00000 -0.03766 -0.03762 3.08548 Item Value Threshold Converged? Maximum Force 0.007175 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.078502 0.001800 NO RMS Displacement 0.015805 0.001200 NO Predicted change in Energy=-2.569491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136955 0.809638 -0.199808 2 6 0 -1.170319 -0.715005 -0.185102 3 6 0 0.154823 -1.338774 0.106348 4 6 0 1.329052 -0.700160 -0.299956 5 6 0 1.356852 0.699655 -0.289513 6 6 0 0.206423 1.376562 0.120166 7 1 0 0.144197 -2.425604 0.293188 8 1 0 -1.932023 -1.070776 0.561091 9 1 0 -1.504742 -1.088746 -1.193320 10 1 0 -1.420523 1.176835 -1.226668 11 1 0 -1.912719 1.220985 0.503000 12 1 0 2.254045 -1.273554 -0.460067 13 1 0 2.301745 1.239927 -0.447980 14 1 0 0.238184 2.461354 0.314990 15 6 0 0.406638 -0.705887 2.170946 16 1 0 1.298660 -1.331390 2.254392 17 6 0 0.379246 0.705224 2.177312 18 1 0 1.243422 1.363611 2.298891 19 6 0 -0.949606 1.108219 2.719240 20 6 0 -0.900223 -1.172844 2.713624 21 8 0 -1.389189 -2.262783 2.963825 22 8 0 -1.493507 2.173389 2.962376 23 8 0 -1.704196 -0.050120 3.001523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525079 0.000000 3 C 2.525490 1.493330 0.000000 4 C 2.893218 2.502053 1.397042 0.000000 5 C 2.497842 2.898061 2.399327 1.400129 0.000000 6 C 1.492799 2.522550 2.715862 2.397827 1.396255 7 H 3.514426 2.209721 1.102824 2.175514 3.402545 8 H 2.178775 1.124087 2.152566 3.393136 3.830751 9 H 2.173982 1.126066 2.122689 2.996579 3.493417 10 H 1.126803 2.174055 3.253757 3.455730 2.969810 11 H 1.124703 2.184651 3.314277 3.852872 3.404403 12 H 3.988271 3.480497 2.175273 1.100013 2.174304 13 H 3.474391 3.993256 3.400920 2.175311 1.099922 14 H 2.210020 3.510445 3.806764 3.400488 2.172654 15 C 3.209356 2.835109 2.174057 2.637469 2.988698 16 H 4.066856 3.525184 2.433621 2.631363 3.255761 17 C 2.821430 3.162152 2.918422 3.002348 2.653483 18 H 3.495221 4.039432 3.646255 3.319712 2.674610 19 C 2.940253 3.436286 3.746297 4.192620 3.813039 20 C 3.531907 2.947063 2.817542 3.778196 4.197555 21 O 4.417235 3.515574 3.376824 4.525803 5.186616 22 O 3.462132 4.284144 4.817591 5.183333 4.568504 23 O 3.362955 3.298739 3.674047 4.530223 4.556654 6 7 8 9 10 6 C 0.000000 7 H 3.806609 0.000000 8 H 3.279761 2.493596 0.000000 9 H 3.275832 2.591505 1.805783 0.000000 10 H 2.121510 4.211398 2.917100 2.267391 0.000000 11 H 2.159058 4.191961 2.292579 2.894617 1.798877 12 H 3.398903 2.519141 4.313589 3.834096 4.482692 13 H 2.175278 4.317460 4.927714 4.524112 3.803369 14 H 1.102605 4.887910 4.152867 4.232729 2.603461 15 C 2.929570 2.559742 2.862536 3.888218 4.292661 16 H 3.616753 2.525156 3.656843 4.450243 5.079658 17 C 2.170809 3.661592 3.332914 4.257805 3.879261 18 H 2.412960 4.425979 4.362298 5.075628 4.422787 19 C 2.857201 4.423803 3.220368 4.521389 3.974501 20 C 3.801337 2.918687 2.389231 3.954330 4.617099 21 O 4.886431 3.083843 2.736545 4.321293 5.421456 22 O 3.406297 5.563936 4.059936 5.283131 4.306569 23 O 3.740068 4.049020 2.655062 4.326111 4.411744 11 12 13 14 15 11 H 0.000000 12 H 4.950975 0.000000 13 H 4.320467 2.513963 0.000000 14 H 2.490030 4.314388 2.516404 0.000000 15 C 3.445910 3.264566 3.773115 3.674828 0.000000 16 H 4.460375 2.878263 3.862728 4.389851 1.092667 17 C 2.884863 3.792915 3.297585 2.563617 1.411391 18 H 3.634115 3.948145 2.946293 2.480202 2.235933 19 C 2.419095 5.103353 4.540915 3.003703 2.330451 20 C 3.412099 4.475697 5.105860 4.500756 1.490112 21 O 4.297253 5.096545 6.126368 5.655275 2.505509 22 O 2.670458 6.135038 5.187082 3.176528 3.539370 23 O 2.811015 5.398803 5.441586 4.159062 2.361252 16 17 18 19 20 16 H 0.000000 17 C 2.235857 0.000000 18 H 2.695934 1.093185 0.000000 19 C 3.349996 1.490617 2.247507 0.000000 20 C 2.251914 2.334911 3.346763 2.281604 0.000000 21 O 2.931778 3.543308 4.530288 3.408329 1.220514 22 O 4.536619 2.505801 2.930313 1.220464 3.407512 23 O 3.349179 2.364445 3.343767 1.410971 1.410591 21 22 23 21 O 0.000000 22 O 4.437399 0.000000 23 O 2.235292 2.233812 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005361 -0.816405 1.406928 2 6 0 0.922249 0.705191 1.467781 3 6 0 1.322044 1.376699 0.195274 4 6 0 2.290246 0.792835 -0.625345 5 6 0 2.344500 -0.604704 -0.690953 6 6 0 1.431650 -1.334206 0.073283 7 1 0 1.117651 2.458884 0.137651 8 1 0 -0.119250 1.017288 1.753169 9 1 0 1.607361 1.082289 2.277994 10 1 0 1.758341 -1.177176 2.163598 11 1 0 0.021002 -1.270522 1.706546 12 1 0 2.877453 1.405608 -1.325147 13 1 0 2.979485 -1.103762 -1.437656 14 1 0 1.318124 -2.420002 -0.081307 15 6 0 -0.305335 0.719398 -1.087737 16 1 0 0.053631 1.378759 -1.881656 17 6 0 -0.275187 -0.691576 -1.104064 18 1 0 0.081883 -1.316650 -1.926766 19 6 0 -1.402067 -1.156854 -0.246395 20 6 0 -1.452235 1.124113 -0.226772 21 8 0 -1.954073 2.189089 0.095162 22 8 0 -1.850059 -2.247022 0.070416 23 8 0 -2.068748 -0.034774 0.289619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202211 0.8762610 0.6720186 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 470.1490966732 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.004015 -0.000081 0.005984 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501945311866E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 0.002025728 -0.000863198 -0.000201860 2 6 0.002848142 0.001225830 0.000867790 3 6 0.001022134 0.003118232 -0.001155142 4 6 -0.002973369 0.002192512 0.001701937 5 6 -0.002666339 -0.002801633 0.000830254 6 6 -0.000722686 -0.002363251 -0.000996635 7 1 0.000006753 0.000565621 -0.000433127 8 1 -0.000536110 -0.000239158 -0.000928704 9 1 0.000048509 0.000215920 0.000557810 10 1 0.000407517 -0.000389621 0.000347895 11 1 0.000716501 -0.000541193 -0.000092148 12 1 -0.000514453 0.000303594 -0.000158050 13 1 -0.000411012 -0.000427613 0.000304172 14 1 -0.000204421 -0.000494354 -0.000025006 15 6 -0.001559748 0.001216384 -0.000625190 16 1 -0.000359446 0.000097408 0.000159701 17 6 -0.000671163 -0.001440927 0.001722305 18 1 -0.000143181 -0.000340884 -0.000293955 19 6 0.000221577 -0.001335169 -0.001224989 20 6 0.001449140 0.001975130 0.000469219 21 8 0.000022885 0.000406097 -0.000865358 22 8 0.000208460 -0.000138064 -0.000207566 23 8 0.001784582 0.000058337 0.000246647 ------------------------------------------------------------------- Cartesian Forces: Max 0.003118232 RMS 0.001173994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004284867 RMS 0.000783089 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 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06149 -0.01369 0.00466 0.01262 0.01469 Eigenvalues --- 0.01724 0.01879 0.02174 0.02533 0.02919 Eigenvalues --- 0.03136 0.03509 0.03549 0.03678 0.04064 Eigenvalues --- 0.04524 0.04689 0.05008 0.05445 0.06214 Eigenvalues --- 0.06655 0.06950 0.07345 0.07363 0.08309 Eigenvalues --- 0.08557 0.08783 0.09286 0.09580 0.10110 Eigenvalues --- 0.11057 0.12317 0.13177 0.14076 0.15661 Eigenvalues --- 0.16006 0.17608 0.18995 0.19698 0.24872 Eigenvalues --- 0.25291 0.26193 0.27516 0.29666 0.31408 Eigenvalues --- 0.35146 0.35605 0.35630 0.35980 0.36106 Eigenvalues --- 0.36174 0.36185 0.36196 0.36427 0.36637 Eigenvalues --- 0.36766 0.38040 0.38280 0.44178 0.49251 Eigenvalues --- 0.53353 0.88068 0.924891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D89 D19 D32 1 0.47087 0.43705 -0.22918 0.16862 -0.16838 D22 D75 D25 D31 D80 1 0.16472 0.15930 0.15860 -0.15234 0.15059 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00270 0.00930 -0.00042 -0.06149 2 R2 0.02404 -0.00341 0.00155 -0.01369 3 R3 -0.01572 0.00104 -0.00065 0.00466 4 R4 -0.01353 0.00541 -0.00071 0.01262 5 R5 -0.00201 -0.00413 -0.00010 0.01469 6 R6 -0.00861 0.01031 -0.00004 0.01724 7 R7 -0.01370 0.00010 0.00002 0.01879 8 R8 0.06494 -0.08146 0.00007 0.02174 9 R9 -0.00842 -0.00172 -0.00033 0.02533 10 R10 -0.25636 0.43705 -0.00011 0.02919 11 R11 -0.04041 0.09351 -0.00009 0.03136 12 R12 -0.00793 0.00408 -0.00009 0.03509 13 R13 0.06425 -0.08502 -0.00022 0.03549 14 R14 -0.00792 0.00321 -0.00014 0.03678 15 R15 -0.00839 -0.00069 -0.00044 0.04064 16 R16 -0.31451 0.47087 0.00023 0.04524 17 R17 0.23057 -0.15008 -0.00004 0.04689 18 R18 -0.00525 -0.00126 0.00021 0.05008 19 R19 0.00543 -0.07388 0.00022 0.05445 20 R20 0.01526 0.03744 -0.00019 0.06214 21 R21 -0.00532 -0.00408 0.00041 0.06655 22 R22 0.01532 0.03863 -0.00006 0.06950 23 R23 0.01499 0.01969 0.00005 0.07345 24 R24 -0.00255 0.03790 -0.00004 0.07363 25 R25 0.01489 0.01834 0.00017 0.08309 26 R26 0.00296 0.03432 -0.00009 0.08557 27 A1 -0.01030 0.01500 0.00013 0.08783 28 A2 -0.00025 -0.00656 -0.00005 0.09286 29 A3 -0.00099 0.00079 0.00049 0.09580 30 A4 -0.00904 0.00170 0.00001 0.10110 31 A5 0.00952 -0.00289 -0.00005 0.11057 32 A6 0.01231 -0.00981 -0.00020 0.12317 33 A7 -0.03545 0.02353 -0.00063 0.13177 34 A8 0.03435 -0.00115 0.00089 0.14076 35 A9 -0.00460 -0.01238 0.00001 0.15661 36 A10 -0.02169 -0.01515 -0.00034 0.16006 37 A11 0.02778 -0.01322 -0.00002 0.17608 38 A12 0.00149 0.01801 -0.00035 0.18995 39 A13 -0.03531 0.03884 0.00016 0.19698 40 A14 -0.00869 0.00423 0.00002 0.24872 41 A15 0.05718 -0.06871 -0.00098 0.25291 42 A16 -0.01799 0.01362 -0.00053 0.26193 43 A17 0.10219 -0.06182 -0.00033 0.27516 44 A18 0.00066 -0.01677 0.00003 0.29666 45 A19 -0.02669 0.02094 -0.00028 0.31408 46 A20 0.00965 0.00730 0.00002 0.35146 47 A21 0.01927 -0.03027 0.00012 0.35605 48 A22 -0.02839 0.01869 -0.00002 0.35630 49 A23 0.01655 -0.02899 -0.00130 0.35980 50 A24 0.01332 0.01050 0.00051 0.36106 51 A25 -0.03820 0.03810 -0.00045 0.36174 52 A26 -0.01113 0.00424 0.00013 0.36185 53 A27 0.03833 -0.05071 0.00015 0.36196 54 A28 -0.01591 0.01331 0.00021 0.36427 55 A29 0.08847 -0.06454 -0.00012 0.36637 56 A30 0.03516 -0.02313 -0.00015 0.36766 57 A31 -0.04334 0.11387 0.00269 0.38040 58 A32 0.09175 -0.06754 -0.00042 0.38280 59 A33 -0.00726 -0.00143 -0.00022 0.44178 60 A34 0.08682 -0.07316 -0.00078 0.49251 61 A35 -0.05005 0.03858 -0.00939 0.53353 62 A36 -0.02312 0.00712 0.00013 0.88068 63 A37 -0.01210 0.02385 -0.00084 0.92489 64 A38 0.02192 -0.02214 0.000001000.00000 65 A39 0.06999 -0.06855 0.000001000.00000 66 A40 0.07384 -0.04494 0.000001000.00000 67 A41 -0.05369 0.04102 0.000001000.00000 68 A42 -0.00571 0.01729 0.000001000.00000 69 A43 -0.02840 0.01386 0.000001000.00000 70 A44 -0.02972 0.01044 0.000001000.00000 71 A45 0.01938 -0.01896 0.000001000.00000 72 A46 0.01035 0.00818 0.000001000.00000 73 A47 -0.08580 0.04549 0.000001000.00000 74 A48 0.01331 -0.00866 0.000001000.00000 75 A49 0.08678 -0.01225 0.000001000.00000 76 A50 -0.02603 0.01389 0.000001000.00000 77 A51 0.02175 -0.02108 0.000001000.00000 78 A52 0.00440 0.00667 0.000001000.00000 79 A53 -0.02159 0.00038 0.000001000.00000 80 D1 0.01643 -0.03690 0.000001000.00000 81 D2 -0.01125 -0.04068 0.000001000.00000 82 D3 0.00752 -0.02675 0.000001000.00000 83 D4 -0.00187 -0.02960 0.000001000.00000 84 D5 -0.02955 -0.03337 0.000001000.00000 85 D6 -0.01078 -0.01945 0.000001000.00000 86 D7 0.01228 -0.04479 0.000001000.00000 87 D8 -0.01540 -0.04857 0.000001000.00000 88 D9 0.00336 -0.03464 0.000001000.00000 89 D10 0.13091 -0.11081 0.000001000.00000 90 D11 -0.04450 0.03867 0.000001000.00000 91 D12 0.01330 -0.01391 0.000001000.00000 92 D13 0.14384 -0.11307 0.000001000.00000 93 D14 -0.03157 0.03642 0.000001000.00000 94 D15 0.02623 -0.01616 0.000001000.00000 95 D16 0.12933 -0.10088 0.000001000.00000 96 D17 -0.04608 0.04861 0.000001000.00000 97 D18 0.01172 -0.00397 0.000001000.00000 98 D19 -0.18593 0.16862 0.000001000.00000 99 D20 -0.01062 0.00899 0.000001000.00000 100 D21 -0.03957 0.06389 0.000001000.00000 101 D22 -0.18885 0.16472 0.000001000.00000 102 D23 -0.01353 0.00509 0.000001000.00000 103 D24 -0.04249 0.05999 0.000001000.00000 104 D25 -0.19461 0.15860 0.000001000.00000 105 D26 -0.01930 -0.00103 0.000001000.00000 106 D27 -0.04825 0.05387 0.000001000.00000 107 D28 0.04625 -0.00158 0.000001000.00000 108 D29 0.01003 0.01696 0.000001000.00000 109 D30 0.03252 0.00351 0.000001000.00000 110 D31 0.21489 -0.15234 0.000001000.00000 111 D32 0.23106 -0.16838 0.000001000.00000 112 D33 0.03309 0.01311 0.000001000.00000 113 D34 0.04927 -0.00292 0.000001000.00000 114 D35 0.09317 -0.04198 0.000001000.00000 115 D36 0.10934 -0.05801 0.000001000.00000 116 D37 0.01666 -0.01961 0.000001000.00000 117 D38 -0.00309 -0.00484 0.000001000.00000 118 D39 0.01543 -0.00779 0.000001000.00000 119 D40 0.01218 -0.00425 0.000001000.00000 120 D41 -0.00756 0.01053 0.000001000.00000 121 D42 0.01096 0.00758 0.000001000.00000 122 D43 0.01213 -0.00358 0.000001000.00000 123 D44 -0.00761 0.01120 0.000001000.00000 124 D45 0.01091 0.00825 0.000001000.00000 125 D46 -0.05244 -0.00728 0.000001000.00000 126 D47 -0.04116 -0.00484 0.000001000.00000 127 D48 -0.06757 0.00478 0.000001000.00000 128 D49 -0.05629 0.00723 0.000001000.00000 129 D50 -0.11353 0.14023 0.000001000.00000 130 D51 0.06890 -0.01419 0.000001000.00000 131 D52 -0.02333 0.04984 0.000001000.00000 132 D53 -0.12515 0.14160 0.000001000.00000 133 D54 0.05728 -0.01281 0.000001000.00000 134 D55 -0.03494 0.05122 0.000001000.00000 135 D56 0.00078 0.01268 0.000001000.00000 136 D57 -0.02446 0.02482 0.000001000.00000 137 D58 -0.03165 0.02014 0.000001000.00000 138 D59 0.01386 -0.00354 0.000001000.00000 139 D60 -0.01138 0.00859 0.000001000.00000 140 D61 -0.01858 0.00392 0.000001000.00000 141 D62 0.00720 -0.00083 0.000001000.00000 142 D63 -0.01803 0.01131 0.000001000.00000 143 D64 -0.02523 0.00663 0.000001000.00000 144 D65 -0.07064 0.05167 0.000001000.00000 145 D66 -0.03653 0.03366 0.000001000.00000 146 D67 -0.04056 0.02635 0.000001000.00000 147 D68 -0.01045 -0.00275 0.000001000.00000 148 D69 -0.09509 0.08630 0.000001000.00000 149 D70 0.07985 -0.05540 0.000001000.00000 150 D71 0.08124 -0.07494 0.000001000.00000 151 D72 -0.00339 0.01411 0.000001000.00000 152 D73 0.17155 -0.12759 0.000001000.00000 153 D74 -0.09998 0.07025 0.000001000.00000 154 D75 -0.18461 0.15930 0.000001000.00000 155 D76 -0.00967 0.01760 0.000001000.00000 156 D77 -0.04625 0.02789 0.000001000.00000 157 D78 -0.03763 -0.01004 0.000001000.00000 158 D79 -0.13123 0.11509 0.000001000.00000 159 D80 -0.20246 0.15059 0.000001000.00000 160 D81 -0.19384 0.11265 0.000001000.00000 161 D82 0.04750 -0.03088 0.000001000.00000 162 D83 -0.02373 0.00462 0.000001000.00000 163 D84 -0.01512 -0.03332 0.000001000.00000 164 D85 0.08560 -0.12463 0.000001000.00000 165 D86 0.08385 -0.03332 0.000001000.00000 166 D87 0.03334 -0.08781 0.000001000.00000 167 D88 0.03159 0.00351 0.000001000.00000 168 D89 0.20558 -0.22918 0.000001000.00000 169 D90 0.20384 -0.13787 0.000001000.00000 170 D91 -0.04161 -0.02458 0.000001000.00000 171 D92 -0.04285 0.04737 0.000001000.00000 172 D93 0.09874 -0.01032 0.000001000.00000 173 D94 0.03535 0.03576 0.000001000.00000 174 D95 0.04174 0.00598 0.000001000.00000 RFO step: Lambda0=2.912201570D-06 Lambda=-1.38698082D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06887388 RMS(Int)= 0.00259158 Iteration 2 RMS(Cart)= 0.00290124 RMS(Int)= 0.00102214 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00102211 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88198 -0.00297 0.00000 -0.03128 -0.03065 2.85133 R2 2.82098 -0.00338 0.00000 -0.03097 -0.03027 2.79071 R3 2.12935 -0.00055 0.00000 -0.00213 -0.00213 2.12722 R4 2.12538 -0.00075 0.00000 -0.00588 -0.00588 2.11950 R5 2.82198 -0.00299 0.00000 -0.03082 -0.03101 2.79097 R6 2.12422 -0.00019 0.00000 -0.00501 -0.00324 2.12098 R7 2.12796 -0.00059 0.00000 -0.00254 -0.00254 2.12541 R8 2.64003 -0.00428 0.00000 -0.03868 -0.03875 2.60128 R9 2.08404 -0.00063 0.00000 -0.00664 -0.00664 2.07739 R10 4.10837 -0.00058 0.00000 0.01024 0.00964 4.11801 R11 2.64586 -0.00418 0.00000 -0.02697 -0.02651 2.61935 R12 2.07872 -0.00057 0.00000 -0.00465 -0.00465 2.07408 R13 2.63854 -0.00319 0.00000 -0.02864 -0.02813 2.61041 R14 2.07855 -0.00061 0.00000 -0.00434 -0.00434 2.07422 R15 2.08362 -0.00050 0.00000 -0.00170 -0.00170 2.08192 R16 4.10223 -0.00064 0.00000 0.02594 0.02550 4.12773 R17 4.51499 0.00038 0.00000 0.18104 0.18152 4.69651 R18 2.06484 -0.00034 0.00000 -0.00244 -0.00244 2.06240 R19 2.66714 -0.00274 0.00000 -0.02027 -0.02041 2.64673 R20 2.81590 -0.00225 0.00000 -0.01910 -0.01983 2.79607 R21 2.06582 -0.00035 0.00000 -0.00385 -0.00385 2.06197 R22 2.81686 -0.00185 0.00000 -0.01308 -0.01335 2.80351 R23 2.30634 -0.00025 0.00000 0.00321 0.00321 2.30956 R24 2.66635 -0.00156 0.00000 -0.00582 -0.00693 2.65942 R25 2.30644 -0.00055 0.00000 0.00108 0.00108 2.30751 R26 2.66563 -0.00134 0.00000 -0.00647 -0.00690 2.65873 A1 1.97935 -0.00006 0.00000 0.00883 0.00766 1.98701 A2 1.90611 -0.00014 0.00000 -0.01222 -0.01200 1.89411 A3 1.92252 -0.00001 0.00000 0.00297 0.00345 1.92597 A4 1.87344 0.00004 0.00000 -0.00744 -0.00678 1.86666 A5 1.92610 -0.00004 0.00000 -0.00354 -0.00350 1.92259 A6 1.85115 0.00023 0.00000 0.01115 0.01098 1.86213 A7 1.98237 -0.00015 0.00000 -0.00713 -0.00784 1.97453 A8 1.91520 0.00012 0.00000 -0.00728 -0.00490 1.91030 A9 1.90675 -0.00007 0.00000 -0.00462 -0.00494 1.90181 A10 1.91723 0.00023 0.00000 0.04956 0.04733 1.96456 A11 1.87511 0.00001 0.00000 -0.01550 -0.01498 1.86014 A12 1.86300 -0.00014 0.00000 -0.01626 -0.01653 1.84647 A13 2.09226 -0.00007 0.00000 -0.00972 -0.00917 2.08309 A14 2.02212 -0.00009 0.00000 0.00414 0.00226 2.02439 A15 1.73810 0.00051 0.00000 0.01343 0.01196 1.75006 A16 2.10350 0.00010 0.00000 -0.01675 -0.01721 2.08628 A17 1.61658 -0.00023 0.00000 0.01076 0.01057 1.62715 A18 1.69825 -0.00010 0.00000 0.03372 0.03525 1.73350 A19 2.06183 0.00030 0.00000 0.00671 0.00627 2.06810 A20 2.10695 -0.00012 0.00000 -0.00437 -0.00414 2.10280 A21 2.10080 -0.00014 0.00000 -0.00483 -0.00476 2.09604 A22 2.06068 0.00041 0.00000 -0.00473 -0.00507 2.05561 A23 2.10257 -0.00031 0.00000 -0.00710 -0.00772 2.09485 A24 2.10825 -0.00008 0.00000 0.00343 0.00277 2.11102 A25 2.08801 -0.00040 0.00000 0.00248 0.00284 2.09085 A26 2.02354 0.00004 0.00000 -0.01514 -0.01512 2.00842 A27 1.72877 0.00078 0.00000 0.02969 0.02832 1.75709 A28 2.10027 0.00034 0.00000 0.00916 0.00899 2.10927 A29 1.63336 -0.00038 0.00000 -0.03081 -0.03071 1.60265 A30 1.70573 -0.00032 0.00000 0.01159 0.01249 1.71822 A31 1.89541 -0.00062 0.00000 -0.09226 -0.09273 1.80268 A32 1.57123 0.00013 0.00000 -0.02992 -0.02837 1.54286 A33 1.86825 -0.00024 0.00000 0.00789 0.00639 1.87464 A34 1.72444 0.00012 0.00000 0.02935 0.02828 1.75273 A35 2.19918 0.00003 0.00000 0.02035 0.01972 2.21890 A36 2.10455 -0.00005 0.00000 -0.02223 -0.02133 2.08322 A37 1.86988 0.00001 0.00000 -0.00043 -0.00020 1.86968 A38 1.88228 -0.00050 0.00000 -0.01515 -0.01837 1.86391 A39 1.55287 0.00031 0.00000 0.00622 0.00840 1.56127 A40 1.76190 -0.00030 0.00000 -0.06462 -0.06449 1.69740 A41 2.19852 -0.00011 0.00000 0.01168 0.01093 2.20945 A42 1.86423 0.00038 0.00000 0.00664 0.00659 1.87082 A43 2.09609 -0.00005 0.00000 0.01791 0.01635 2.11244 A44 2.35416 -0.00010 0.00000 -0.00129 -0.00262 2.35154 A45 1.90451 -0.00020 0.00000 -0.00553 -0.00595 1.89856 A46 2.02450 0.00029 0.00000 0.00647 0.00519 2.02970 A47 1.60806 0.00001 0.00000 0.01269 0.00925 1.61730 A48 1.62064 -0.00038 0.00000 -0.09034 -0.08849 1.53215 A49 1.47439 0.00024 0.00000 0.09249 0.09282 1.56721 A50 2.35443 -0.00016 0.00000 -0.00439 -0.00432 2.35011 A51 1.90157 0.00015 0.00000 0.00169 0.00111 1.90268 A52 2.02706 0.00002 0.00000 0.00289 0.00333 2.03039 A53 1.88364 -0.00033 0.00000 -0.00190 -0.00114 1.88251 D1 -0.02975 -0.00017 0.00000 0.06597 0.06612 0.03636 D2 2.12361 0.00012 0.00000 0.12005 0.11876 2.24237 D3 -2.12268 -0.00002 0.00000 0.09361 0.09341 -2.02927 D4 2.05863 -0.00025 0.00000 0.05375 0.05411 2.11274 D5 -2.07120 0.00003 0.00000 0.10783 0.10676 -1.96444 D6 -0.03430 -0.00011 0.00000 0.08139 0.08141 0.04711 D7 -2.19816 -0.00006 0.00000 0.06181 0.06234 -2.13582 D8 -0.04480 0.00023 0.00000 0.11589 0.11498 0.07018 D9 1.99210 0.00009 0.00000 0.08945 0.08963 2.08173 D10 0.59574 -0.00014 0.00000 -0.04749 -0.04795 0.54779 D11 -2.94108 -0.00012 0.00000 -0.05473 -0.05453 -2.99560 D12 -1.13926 -0.00006 0.00000 -0.02971 -0.02955 -1.16880 D13 -1.51119 0.00004 0.00000 -0.03252 -0.03297 -1.54416 D14 1.23518 0.00006 0.00000 -0.03976 -0.03955 1.19563 D15 3.03700 0.00012 0.00000 -0.01474 -0.01457 3.02243 D16 2.76220 -0.00023 0.00000 -0.03977 -0.04041 2.72179 D17 -0.77462 -0.00021 0.00000 -0.04701 -0.04699 -0.82161 D18 1.02720 -0.00015 0.00000 -0.02199 -0.02201 1.00519 D19 -0.55005 0.00016 0.00000 -0.05619 -0.05587 -0.60592 D20 2.96973 0.00031 0.00000 0.00923 0.00925 2.97898 D21 1.17187 0.00018 0.00000 -0.03784 -0.03862 1.13325 D22 -2.70230 -0.00007 0.00000 -0.07921 -0.08047 -2.78277 D23 0.81748 0.00009 0.00000 -0.01378 -0.01535 0.80213 D24 -0.98038 -0.00005 0.00000 -0.06085 -0.06322 -1.04360 D25 1.56073 -0.00003 0.00000 -0.07728 -0.07696 1.48377 D26 -1.20267 0.00013 0.00000 -0.01186 -0.01184 -1.21451 D27 -3.00053 -0.00001 0.00000 -0.05893 -0.05971 -3.06024 D28 -1.49704 0.00001 0.00000 0.06008 0.06024 -1.43680 D29 0.69413 0.00006 0.00000 0.08056 0.08074 0.77487 D30 2.72193 0.00011 0.00000 0.07872 0.07779 2.79972 D31 0.59455 -0.00001 0.00000 0.02157 0.02117 0.61572 D32 -2.72293 0.00024 0.00000 0.00521 0.00456 -2.71837 D33 -2.94301 -0.00021 0.00000 -0.04230 -0.04195 -2.98497 D34 0.02269 0.00004 0.00000 -0.05866 -0.05856 -0.03587 D35 -1.19659 -0.00045 0.00000 0.00117 0.00264 -1.19396 D36 1.76911 -0.00021 0.00000 -0.01519 -0.01397 1.75514 D37 3.01686 -0.00006 0.00000 -0.09931 -0.10048 2.91638 D38 -1.03318 -0.00004 0.00000 -0.08722 -0.08880 -1.12198 D39 0.90517 -0.00005 0.00000 -0.07406 -0.07577 0.82939 D40 -1.15631 -0.00011 0.00000 -0.10480 -0.10547 -1.26178 D41 1.07684 -0.00009 0.00000 -0.09271 -0.09380 0.98304 D42 3.01518 -0.00009 0.00000 -0.07954 -0.08077 2.93441 D43 0.95949 -0.00006 0.00000 -0.11549 -0.11575 0.84375 D44 -3.09054 -0.00004 0.00000 -0.10341 -0.10407 3.08857 D45 -1.15220 -0.00005 0.00000 -0.09024 -0.09104 -1.24324 D46 -0.00556 0.00001 0.00000 0.00279 0.00303 -0.00253 D47 2.97366 0.00011 0.00000 -0.05475 -0.05476 2.91891 D48 -2.97190 -0.00024 0.00000 0.01904 0.01951 -2.95239 D49 0.00732 -0.00014 0.00000 -0.03850 -0.03828 -0.03096 D50 -0.60277 -0.00001 0.00000 0.01199 0.01212 -0.59064 D51 2.95160 0.00004 0.00000 0.02517 0.02467 2.97627 D52 1.18675 0.00059 0.00000 0.02870 0.02732 1.21408 D53 2.70175 -0.00009 0.00000 0.07076 0.07150 2.77325 D54 -0.02707 -0.00004 0.00000 0.08393 0.08404 0.05698 D55 -1.79191 0.00051 0.00000 0.08747 0.08670 -1.70522 D56 1.11780 -0.00012 0.00000 -0.10299 -0.10277 1.01504 D57 -2.93686 -0.00024 0.00000 -0.09142 -0.09197 -3.02883 D58 -0.83392 -0.00025 0.00000 -0.07779 -0.07900 -0.91292 D59 -0.99011 0.00024 0.00000 -0.10365 -0.10310 -1.09320 D60 1.23842 0.00013 0.00000 -0.09208 -0.09230 1.14611 D61 -2.94183 0.00011 0.00000 -0.07845 -0.07933 -3.02116 D62 -3.10684 0.00002 0.00000 -0.10875 -0.10805 3.06830 D63 -0.87831 -0.00009 0.00000 -0.09718 -0.09725 -0.97557 D64 1.22462 -0.00011 0.00000 -0.08354 -0.08428 1.14034 D65 -0.00463 -0.00008 0.00000 -0.11351 -0.11117 -0.11579 D66 -2.36362 0.00012 0.00000 -0.10115 -0.10156 -2.46518 D67 1.89497 0.00007 0.00000 -0.11235 -0.10789 1.78709 D68 -0.04998 0.00018 0.00000 0.11026 0.10957 0.05959 D69 -1.83272 0.00022 0.00000 0.10862 0.10821 -1.72451 D70 1.83152 -0.00021 0.00000 0.03365 0.03241 1.86393 D71 1.74603 0.00016 0.00000 0.08681 0.08643 1.83246 D72 -0.03671 0.00021 0.00000 0.08517 0.08508 0.04837 D73 -2.65565 -0.00022 0.00000 0.01019 0.00927 -2.64638 D74 -1.88590 0.00013 0.00000 0.07436 0.07521 -1.81069 D75 2.61455 0.00018 0.00000 0.07273 0.07385 2.68840 D76 -0.00439 -0.00025 0.00000 -0.00225 -0.00195 -0.00635 D77 1.25152 -0.00006 0.00000 -0.03833 -0.03769 1.21383 D78 -1.90865 0.00024 0.00000 -0.02440 -0.02296 -1.93161 D79 -2.08998 0.00028 0.00000 0.09989 0.09965 -1.99033 D80 -0.41144 -0.00028 0.00000 -0.01619 -0.01648 -0.42792 D81 2.71157 0.00002 0.00000 -0.00225 -0.00175 2.70982 D82 1.51002 0.00028 0.00000 0.09761 0.09661 1.60663 D83 -3.09463 -0.00028 0.00000 -0.01846 -0.01952 -3.11415 D84 0.02839 0.00002 0.00000 -0.00453 -0.00480 0.02359 D85 -1.20221 -0.00026 0.00000 -0.12373 -0.12511 -1.32732 D86 1.94454 -0.00014 0.00000 -0.03237 -0.03515 1.90939 D87 3.11546 0.00028 0.00000 -0.08298 -0.08185 3.03361 D88 -0.02097 0.00040 0.00000 0.00838 0.00811 -0.01286 D89 0.45974 -0.00008 0.00000 -0.15070 -0.15084 0.30890 D90 -2.67670 0.00003 0.00000 -0.05934 -0.06088 -2.73758 D91 0.03878 -0.00040 0.00000 -0.01139 -0.01122 0.02757 D92 -3.09874 -0.00031 0.00000 0.06065 0.06004 -3.03870 D93 -1.61861 0.00016 0.00000 -0.03522 -0.03173 -1.65034 D94 -0.04146 0.00024 0.00000 0.00979 0.00987 -0.03159 D95 3.08548 0.00047 0.00000 0.02070 0.02147 3.10694 Item Value Threshold Converged? Maximum Force 0.004285 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.323356 0.001800 NO RMS Displacement 0.069089 0.001200 NO Predicted change in Energy=-5.168783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161668 0.747347 -0.173798 2 6 0 -1.142831 -0.760710 -0.219281 3 6 0 0.180010 -1.334354 0.100591 4 6 0 1.317881 -0.666117 -0.291277 5 6 0 1.309236 0.719870 -0.275705 6 6 0 0.150551 1.351897 0.131941 7 1 0 0.211904 -2.424621 0.237627 8 1 0 -1.957790 -1.164695 0.438260 9 1 0 -1.395289 -1.098148 -1.262064 10 1 0 -1.472531 1.131793 -1.185089 11 1 0 -1.932311 1.105899 0.557992 12 1 0 2.260981 -1.209011 -0.434291 13 1 0 2.249976 1.276173 -0.377297 14 1 0 0.133273 2.438560 0.312551 15 6 0 0.381426 -0.711299 2.179043 16 1 0 1.221718 -1.401425 2.272526 17 6 0 0.431123 0.688328 2.194012 18 1 0 1.327722 1.306685 2.259992 19 6 0 -0.869179 1.167588 2.723593 20 6 0 -0.943518 -1.105876 2.706396 21 8 0 -1.495680 -2.171939 2.929269 22 8 0 -1.322395 2.259941 3.031890 23 8 0 -1.683327 0.053871 3.001617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508860 0.000000 3 C 2.491760 1.476920 0.000000 4 C 2.856545 2.463582 1.376536 0.000000 5 C 2.473157 2.864948 2.374149 1.386101 0.000000 6 C 1.476779 2.501860 2.686595 2.369420 1.381370 7 H 3.480998 2.193780 1.099308 2.143656 3.369787 8 H 2.159706 1.122374 2.170944 3.392762 3.838592 9 H 2.155169 1.124720 2.096232 2.913824 3.404783 10 H 1.125675 2.150129 3.235080 3.437700 2.955484 11 H 1.121591 2.170637 3.259747 3.798032 3.369227 12 H 3.950914 3.439933 2.152266 1.097554 2.156745 13 H 3.458379 3.960429 3.365707 2.156082 1.097628 14 H 2.184859 3.485200 3.779152 3.377415 2.163985 15 C 3.169329 2.842140 2.179158 2.642248 2.989124 16 H 4.035127 3.494382 2.409762 2.668897 3.316780 17 C 2.854293 3.225062 2.921765 2.966062 2.621370 18 H 3.526082 4.065039 3.599353 3.225061 2.602778 19 C 2.942282 3.528984 3.773678 4.151524 3.733862 20 C 3.431842 2.952702 2.846882 3.780656 4.159468 21 O 4.273502 3.468348 3.392773 4.533823 5.148006 22 O 3.548268 4.441474 4.875314 5.155222 4.498609 23 O 3.291853 3.365986 3.716873 4.513179 4.487741 6 7 8 9 10 6 C 0.000000 7 H 3.778494 0.000000 8 H 3.297297 2.516991 0.000000 9 H 3.214901 2.567425 1.792188 0.000000 10 H 2.101764 4.184438 2.853874 2.232606 0.000000 11 H 2.140175 4.143050 2.273892 2.908405 1.802886 12 H 3.366420 2.475459 4.308288 3.750442 4.470143 13 H 2.161630 4.269396 4.932370 4.439389 3.811881 14 H 1.101706 4.864394 4.167949 4.162237 2.555224 15 C 2.915597 2.594862 2.950903 3.891990 4.260461 16 H 3.648326 2.491479 3.678293 4.408404 5.062733 17 C 2.184303 3.683198 3.496179 4.297876 3.903701 18 H 2.432360 4.388354 4.496778 5.059929 4.443038 19 C 2.791143 4.500304 3.442000 4.614738 3.955136 20 C 3.723634 3.028020 2.485286 3.994099 4.520030 21 O 4.790881 3.197598 2.726392 4.327861 5.276658 22 O 3.376954 5.666313 4.342669 5.451616 4.367856 23 O 3.644588 4.168268 2.851496 4.425956 4.328378 11 12 13 14 15 11 H 0.000000 12 H 4.891537 0.000000 13 H 4.288972 2.485862 0.000000 14 H 2.470397 4.288321 2.511468 0.000000 15 C 3.359076 3.257294 3.738502 3.669739 0.000000 16 H 4.378835 2.905848 3.904921 4.446538 1.091377 17 C 2.904608 3.722399 3.203970 2.586875 1.400589 18 H 3.683060 3.802481 2.794062 2.549584 2.230310 19 C 2.413271 5.041662 4.399595 2.904031 2.321802 20 C 3.238101 4.488136 5.038028 4.410556 1.479618 21 O 4.069131 5.133544 6.070651 5.545936 2.493960 22 O 2.797138 6.073601 5.035096 3.089607 3.529677 23 O 2.672089 5.381255 5.327472 4.027139 2.350599 16 17 18 19 20 16 H 0.000000 17 C 2.235682 0.000000 18 H 2.710213 1.091150 0.000000 19 C 3.342924 1.483554 2.249588 0.000000 20 C 2.227967 2.317616 3.343390 2.274745 0.000000 21 O 2.899872 3.526230 4.529940 3.404005 1.221084 22 O 4.522692 2.499366 2.920212 1.222165 3.402679 23 O 3.329976 2.350672 3.344542 1.407303 1.406942 21 22 23 21 O 0.000000 22 O 4.436454 0.000000 23 O 2.234877 2.235606 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 0.947200 -0.686076 1.461741 2 6 0 1.044352 0.817960 1.390350 3 6 0 1.434176 1.311419 0.054002 4 6 0 2.312860 0.574595 -0.707481 5 6 0 2.250660 -0.808289 -0.636486 6 6 0 1.306366 -1.368046 0.202062 7 1 0 1.365491 2.398119 -0.097143 8 1 0 0.084592 1.272190 1.754025 9 1 0 1.838793 1.167314 2.105758 10 1 0 1.662413 -1.053670 2.249452 11 1 0 -0.079843 -0.995471 1.789500 12 1 0 2.918049 1.059107 -1.484410 13 1 0 2.783424 -1.420709 -1.375331 14 1 0 1.105861 -2.451202 0.183943 15 6 0 -0.295957 0.682765 -1.112260 16 1 0 0.057591 1.321074 -1.923844 17 6 0 -0.329407 -0.717262 -1.090962 18 1 0 0.033826 -1.388515 -1.870762 19 6 0 -1.444514 -1.115652 -0.197232 20 6 0 -1.393239 1.158096 -0.240880 21 8 0 -1.824342 2.256167 0.074451 22 8 0 -1.970504 -2.177799 0.100869 23 8 0 -2.050801 0.045969 0.316141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2260210 0.8836419 0.6785704 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 471.3764591737 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999173 0.029632 -0.006076 0.027180 Ang= 4.66 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) = -0.480521872805E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009297536 0.005773552 -0.002283414 2 6 -0.010514975 -0.003778743 -0.001287896 3 6 -0.006430015 -0.016578479 -0.002551268 4 6 0.016506407 -0.011244441 -0.002702993 5 6 0.009595064 0.014069146 0.001210108 6 6 -0.000202811 0.014777961 -0.003257040 7 1 -0.001016718 -0.002983428 0.003376249 8 1 0.001419830 -0.002520073 0.002508383 9 1 -0.001267587 -0.001302447 -0.002331008 10 1 -0.001581652 0.001774480 -0.000860340 11 1 -0.002116735 0.000711667 0.000889289 12 1 0.002557315 -0.001273271 -0.001016916 13 1 0.001494681 0.001840555 -0.002243854 14 1 0.001190682 0.001182249 0.002057733 15 6 0.007215789 -0.002383520 0.003473976 16 1 0.002272141 0.000303167 -0.000960619 17 6 0.003042599 0.002003908 -0.000847968 18 1 0.000490696 0.000706124 0.000288189 19 6 -0.000019955 0.006079296 0.009368282 20 6 -0.006883022 -0.006031547 -0.000429945 21 8 -0.000405604 0.000920255 0.000339504 22 8 -0.000407315 -0.002821019 -0.004053924 23 8 -0.005641280 0.000774607 0.001315474 ------------------------------------------------------------------- Cartesian Forces: Max 0.016578479 RMS 0.005307936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020450517 RMS 0.003424722 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 --- -0.06197 -0.00069 0.00569 0.01284 0.01611 Eigenvalues --- 0.01752 0.01937 0.02218 0.02615 0.02934 Eigenvalues --- 0.03199 0.03500 0.03542 0.03718 0.04045 Eigenvalues --- 0.04465 0.04723 0.05054 0.05513 0.06143 Eigenvalues --- 0.06546 0.07033 0.07252 0.07397 0.08283 Eigenvalues --- 0.08588 0.08946 0.09181 0.09624 0.10074 Eigenvalues --- 0.11007 0.12231 0.13239 0.13939 0.15506 Eigenvalues --- 0.15909 0.17645 0.18997 0.19731 0.24766 Eigenvalues --- 0.25285 0.26150 0.27462 0.29711 0.31386 Eigenvalues --- 0.35147 0.35605 0.35635 0.35995 0.36125 Eigenvalues --- 0.36184 0.36187 0.36207 0.36496 0.36639 Eigenvalues --- 0.36780 0.38270 0.38342 0.44159 0.49257 Eigenvalues --- 0.55677 0.88073 0.924951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D89 D75 D32 1 0.47391 0.43782 -0.24793 0.16845 -0.16647 D19 D22 D53 D25 D31 1 0.15838 0.15355 0.15154 0.14710 -0.14710 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00560 0.00784 0.00493 -0.06197 2 R2 0.02816 -0.00657 0.00058 -0.00069 3 R3 -0.01536 0.00109 0.00092 0.00569 4 R4 -0.01292 0.00516 0.00013 0.01284 5 R5 -0.00185 -0.00477 0.00263 0.01611 6 R6 -0.00627 0.00824 0.00138 0.01752 7 R7 -0.01330 0.00039 0.00079 0.01937 8 R8 0.06725 -0.08228 -0.00190 0.02218 9 R9 -0.00786 -0.00184 0.00259 0.02615 10 R10 -0.25533 0.43782 -0.00008 0.02934 11 R11 -0.03901 0.09329 0.00156 0.03199 12 R12 -0.00751 0.00408 -0.00093 0.03500 13 R13 0.06541 -0.08563 -0.00091 0.03542 14 R14 -0.00752 0.00308 -0.00009 0.03718 15 R15 -0.00815 -0.00067 -0.00084 0.04045 16 R16 -0.31504 0.47391 0.00045 0.04465 17 R17 0.22195 -0.12153 0.00304 0.04723 18 R18 -0.00500 -0.00121 -0.00188 0.05054 19 R19 0.00598 -0.07453 -0.00026 0.05513 20 R20 0.01746 0.03666 0.00092 0.06143 21 R21 -0.00497 -0.00437 -0.00106 0.06546 22 R22 0.01472 0.03911 0.00129 0.07033 23 R23 0.01468 0.01964 -0.00035 0.07252 24 R24 -0.00282 0.03856 0.00028 0.07397 25 R25 0.01472 0.01830 0.00003 0.08283 26 R26 0.00429 0.03358 0.00016 0.08588 27 A1 -0.00987 0.01470 -0.00039 0.08946 28 A2 -0.00027 -0.00715 -0.00026 0.09181 29 A3 -0.00103 0.00141 0.00209 0.09624 30 A4 -0.00885 0.00189 -0.00162 0.10074 31 A5 0.00938 -0.00356 -0.00039 0.11007 32 A6 0.01168 -0.00893 -0.00091 0.12231 33 A7 -0.03635 0.02476 0.00098 0.13239 34 A8 0.03995 -0.00601 -0.00158 0.13939 35 A9 -0.00569 -0.01229 -0.00073 0.15506 36 A10 -0.02741 -0.00854 -0.00056 0.15909 37 A11 0.02979 -0.01603 0.00022 0.17645 38 A12 0.00206 0.01712 0.00047 0.18997 39 A13 -0.03807 0.03979 -0.00191 0.19731 40 A14 -0.01179 0.00756 0.00040 0.24766 41 A15 0.05598 -0.06581 0.00449 0.25285 42 A16 -0.02143 0.01583 -0.00176 0.26150 43 A17 0.10379 -0.06194 0.00109 0.27462 44 A18 -0.00132 -0.01309 0.00180 0.29711 45 A19 -0.02661 0.02022 -0.00091 0.31386 46 A20 0.00975 0.00729 -0.00065 0.35147 47 A21 0.01937 -0.03024 0.00009 0.35605 48 A22 -0.02788 0.01848 -0.00085 0.35635 49 A23 0.01687 -0.03002 0.00572 0.35995 50 A24 0.01351 0.01027 -0.00229 0.36125 51 A25 -0.03835 0.03856 -0.00108 0.36184 52 A26 -0.01156 0.00434 -0.00228 0.36187 53 A27 0.03542 -0.04877 -0.00347 0.36207 54 A28 -0.01641 0.01361 -0.00027 0.36496 55 A29 0.09143 -0.06687 0.00088 0.36639 56 A30 0.03360 -0.02127 0.00052 0.36780 57 A31 -0.03718 0.09785 0.00532 0.38270 58 A32 0.09275 -0.07005 0.00991 0.38342 59 A33 -0.00805 0.00040 0.00383 0.44159 60 A34 0.08665 -0.06977 -0.00015 0.49257 61 A35 -0.05033 0.03934 0.04146 0.55677 62 A36 -0.01904 0.00336 -0.00204 0.88073 63 A37 -0.01607 0.02578 -0.00243 0.92495 64 A38 0.02408 -0.02391 0.000001000.00000 65 A39 0.06908 -0.06999 0.000001000.00000 66 A40 0.07551 -0.05039 0.000001000.00000 67 A41 -0.05105 0.03922 0.000001000.00000 68 A42 -0.00190 0.01611 0.000001000.00000 69 A43 -0.02343 0.01038 0.000001000.00000 70 A44 -0.02787 0.00702 0.000001000.00000 71 A45 0.01754 -0.01914 0.000001000.00000 72 A46 0.01087 0.00485 0.000001000.00000 73 A47 -0.09247 0.05258 0.000001000.00000 74 A48 0.02038 -0.02215 0.000001000.00000 75 A49 0.08145 -0.00145 0.000001000.00000 76 A50 -0.02711 0.01471 0.000001000.00000 77 A51 0.02314 -0.02251 0.000001000.00000 78 A52 0.00399 0.00770 0.000001000.00000 79 A53 -0.02150 0.00091 0.000001000.00000 80 D1 0.01437 -0.02737 0.000001000.00000 81 D2 -0.01769 -0.02477 0.000001000.00000 82 D3 0.00346 -0.01442 0.000001000.00000 83 D4 -0.00316 -0.02070 0.000001000.00000 84 D5 -0.03522 -0.01809 0.000001000.00000 85 D6 -0.01408 -0.00775 0.000001000.00000 86 D7 0.01018 -0.03483 0.000001000.00000 87 D8 -0.02188 -0.03223 0.000001000.00000 88 D9 -0.00074 -0.02189 0.000001000.00000 89 D10 0.13208 -0.11636 0.000001000.00000 90 D11 -0.04098 0.03089 0.000001000.00000 91 D12 0.01282 -0.01816 0.000001000.00000 92 D13 0.14444 -0.11762 0.000001000.00000 93 D14 -0.02861 0.02963 0.000001000.00000 94 D15 0.02519 -0.01942 0.000001000.00000 95 D16 0.13070 -0.10627 0.000001000.00000 96 D17 -0.04235 0.04098 0.000001000.00000 97 D18 0.01145 -0.00807 0.000001000.00000 98 D19 -0.18275 0.15838 0.000001000.00000 99 D20 -0.01132 0.00737 0.000001000.00000 100 D21 -0.03717 0.05679 0.000001000.00000 101 D22 -0.18543 0.15355 0.000001000.00000 102 D23 -0.01401 0.00255 0.000001000.00000 103 D24 -0.03986 0.05196 0.000001000.00000 104 D25 -0.19138 0.14710 0.000001000.00000 105 D26 -0.01996 -0.00390 0.000001000.00000 106 D27 -0.04581 0.04552 0.000001000.00000 107 D28 0.03990 0.00934 0.000001000.00000 108 D29 0.00266 0.03085 0.000001000.00000 109 D30 0.02547 0.01746 0.000001000.00000 110 D31 0.21254 -0.14710 0.000001000.00000 111 D32 0.22937 -0.16647 0.000001000.00000 112 D33 0.03724 0.00749 0.000001000.00000 113 D34 0.05407 -0.01188 0.000001000.00000 114 D35 0.09332 -0.04157 0.000001000.00000 115 D36 0.11014 -0.06095 0.000001000.00000 116 D37 0.02398 -0.03464 0.000001000.00000 117 D38 0.00357 -0.01902 0.000001000.00000 118 D39 0.01898 -0.01931 0.000001000.00000 119 D40 0.01973 -0.02010 0.000001000.00000 120 D41 -0.00069 -0.00448 0.000001000.00000 121 D42 0.01473 -0.00477 0.000001000.00000 122 D43 0.02078 -0.01987 0.000001000.00000 123 D44 0.00036 -0.00425 0.000001000.00000 124 D45 0.01578 -0.00454 0.000001000.00000 125 D46 -0.05074 -0.00786 0.000001000.00000 126 D47 -0.03660 -0.01277 0.000001000.00000 127 D48 -0.06643 0.00720 0.000001000.00000 128 D49 -0.05229 0.00229 0.000001000.00000 129 D50 -0.11524 0.14126 0.000001000.00000 130 D51 0.06724 -0.01294 0.000001000.00000 131 D52 -0.02597 0.05112 0.000001000.00000 132 D53 -0.12989 0.15154 0.000001000.00000 133 D54 0.05260 -0.00266 0.000001000.00000 134 D55 -0.04061 0.06140 0.000001000.00000 135 D56 0.00626 -0.00058 0.000001000.00000 136 D57 -0.01680 0.00954 0.000001000.00000 137 D58 -0.02560 0.00669 0.000001000.00000 138 D59 0.01861 -0.01700 0.000001000.00000 139 D60 -0.00445 -0.00688 0.000001000.00000 140 D61 -0.01324 -0.00974 0.000001000.00000 141 D62 0.01329 -0.01518 0.000001000.00000 142 D63 -0.00977 -0.00505 0.000001000.00000 143 D64 -0.01856 -0.00791 0.000001000.00000 144 D65 -0.05843 0.02653 0.000001000.00000 145 D66 -0.03263 0.01285 0.000001000.00000 146 D67 -0.03249 0.00456 0.000001000.00000 147 D68 -0.01392 0.00631 0.000001000.00000 148 D69 -0.10177 0.10078 0.000001000.00000 149 D70 0.07892 -0.05300 0.000001000.00000 150 D71 0.07983 -0.06862 0.000001000.00000 151 D72 -0.00802 0.02584 0.000001000.00000 152 D73 0.17267 -0.12793 0.000001000.00000 153 D74 -0.10155 0.07398 0.000001000.00000 154 D75 -0.18940 0.16845 0.000001000.00000 155 D76 -0.00871 0.01467 0.000001000.00000 156 D77 -0.04471 0.02539 0.000001000.00000 157 D78 -0.03652 -0.01143 0.000001000.00000 158 D79 -0.13518 0.12545 0.000001000.00000 159 D80 -0.19887 0.14679 0.000001000.00000 160 D81 -0.19068 0.10997 0.000001000.00000 161 D82 0.04023 -0.01557 0.000001000.00000 162 D83 -0.02346 0.00577 0.000001000.00000 163 D84 -0.01528 -0.03105 0.000001000.00000 164 D85 0.09280 -0.13636 0.000001000.00000 165 D86 0.08395 -0.03450 0.000001000.00000 166 D87 0.03895 -0.09569 0.000001000.00000 167 D88 0.03010 0.00617 0.000001000.00000 168 D89 0.21648 -0.24793 0.000001000.00000 169 D90 0.20763 -0.14607 0.000001000.00000 170 D91 -0.03992 -0.02564 0.000001000.00000 171 D92 -0.04444 0.05459 0.000001000.00000 172 D93 0.10382 -0.01969 0.000001000.00000 173 D94 0.03440 0.03515 0.000001000.00000 174 D95 0.04081 0.00596 0.000001000.00000 RFO step: Lambda0=3.904123638D-04 Lambda=-5.17847192D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06279561 RMS(Int)= 0.00293709 Iteration 2 RMS(Cart)= 0.00348057 RMS(Int)= 0.00109416 Iteration 3 RMS(Cart)= 0.00000926 RMS(Int)= 0.00109412 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85133 0.01442 0.00000 0.03433 0.03495 2.88628 R2 2.79071 0.01442 0.00000 0.03523 0.03625 2.82695 R3 2.12722 0.00182 0.00000 0.00354 0.00354 2.13075 R4 2.11950 0.00226 0.00000 0.00511 0.00511 2.12461 R5 2.79097 0.01279 0.00000 0.03282 0.03154 2.82251 R6 2.12098 0.00115 0.00000 0.00101 0.00243 2.12341 R7 2.12541 0.00284 0.00000 0.00839 0.00839 2.13380 R8 2.60128 0.01955 0.00000 0.05320 0.05347 2.65475 R9 2.07739 0.00335 0.00000 0.00856 0.00856 2.08595 R10 4.11801 0.00486 0.00000 0.01354 0.01332 4.13133 R11 2.61935 0.02045 0.00000 0.03650 0.03706 2.65641 R12 2.07408 0.00296 0.00000 0.00734 0.00734 2.08141 R13 2.61041 0.01281 0.00000 0.02880 0.02906 2.63947 R14 2.07422 0.00242 0.00000 0.00495 0.00495 2.07917 R15 2.08192 0.00148 0.00000 0.00343 0.00343 2.08535 R16 4.12773 0.00617 0.00000 0.01007 0.00954 4.13727 R17 4.69651 -0.00028 0.00000 0.19527 0.19570 4.89221 R18 2.06240 0.00148 0.00000 0.00332 0.00332 2.06573 R19 2.64673 0.00846 0.00000 0.01215 0.01137 2.65809 R20 2.79607 0.00917 0.00000 0.01443 0.01397 2.81005 R21 2.06197 0.00082 0.00000 0.00134 0.00134 2.06331 R22 2.80351 0.00568 0.00000 -0.00036 -0.00049 2.80302 R23 2.30956 -0.00339 0.00000 -0.01190 -0.01190 2.29766 R24 2.65942 0.00432 0.00000 -0.00526 -0.00582 2.65360 R25 2.30751 -0.00056 0.00000 -0.00781 -0.00781 2.29970 R26 2.65873 0.00419 0.00000 -0.00193 -0.00219 2.65655 A1 1.98701 0.00010 0.00000 -0.00075 -0.00300 1.98401 A2 1.89411 0.00123 0.00000 0.01084 0.01099 1.90510 A3 1.92597 -0.00087 0.00000 -0.00399 -0.00293 1.92305 A4 1.86666 0.00012 0.00000 0.01212 0.01328 1.87995 A5 1.92259 0.00009 0.00000 -0.00589 -0.00578 1.91682 A6 1.86213 -0.00066 0.00000 -0.01232 -0.01260 1.84953 A7 1.97453 0.00110 0.00000 0.00095 -0.00133 1.97320 A8 1.91030 -0.00045 0.00000 0.01366 0.01750 1.92780 A9 1.90181 0.00045 0.00000 0.00026 -0.00003 1.90179 A10 1.96456 -0.00126 0.00000 -0.00489 -0.00733 1.95723 A11 1.86014 -0.00007 0.00000 -0.00848 -0.00698 1.85316 A12 1.84647 0.00024 0.00000 -0.00235 -0.00277 1.84370 A13 2.08309 0.00085 0.00000 -0.01266 -0.01235 2.07074 A14 2.02439 0.00016 0.00000 0.00716 0.00700 2.03139 A15 1.75006 -0.00194 0.00000 0.01198 0.00973 1.75979 A16 2.08628 -0.00009 0.00000 0.00829 0.00837 2.09466 A17 1.62715 -0.00060 0.00000 -0.00240 -0.00179 1.62535 A18 1.73350 0.00047 0.00000 -0.01610 -0.01492 1.71858 A19 2.06810 -0.00275 0.00000 -0.00472 -0.00551 2.06259 A20 2.10280 0.00172 0.00000 0.00566 0.00599 2.10879 A21 2.09604 0.00097 0.00000 0.00276 0.00302 2.09906 A22 2.05561 -0.00046 0.00000 0.00151 0.00077 2.05638 A23 2.09485 0.00052 0.00000 0.00554 0.00593 2.10078 A24 2.11102 -0.00002 0.00000 -0.00595 -0.00565 2.10537 A25 2.09085 0.00183 0.00000 0.01240 0.01179 2.10264 A26 2.00842 0.00019 0.00000 0.00058 0.00115 2.00956 A27 1.75709 -0.00242 0.00000 -0.01486 -0.01681 1.74028 A28 2.10927 -0.00138 0.00000 -0.00453 -0.00450 2.10477 A29 1.60265 -0.00031 0.00000 -0.00958 -0.00842 1.59423 A30 1.71822 0.00110 0.00000 0.00372 0.00398 1.72220 A31 1.80268 0.00201 0.00000 -0.07474 -0.07737 1.72531 A32 1.54286 -0.00096 0.00000 -0.02081 -0.02081 1.52205 A33 1.87464 0.00205 0.00000 0.00176 0.00149 1.87613 A34 1.75273 -0.00120 0.00000 0.01766 0.01742 1.77014 A35 2.21890 0.00000 0.00000 -0.00039 -0.00010 2.21880 A36 2.08322 0.00106 0.00000 0.00978 0.01111 2.09433 A37 1.86968 -0.00096 0.00000 -0.00646 -0.00776 1.86192 A38 1.86391 0.00220 0.00000 0.00723 0.00532 1.86923 A39 1.56127 -0.00128 0.00000 0.00990 0.01174 1.57301 A40 1.69740 -0.00008 0.00000 -0.00849 -0.00940 1.68801 A41 2.20945 0.00060 0.00000 -0.00028 -0.00049 2.20896 A42 1.87082 -0.00110 0.00000 -0.00460 -0.00390 1.86692 A43 2.11244 0.00020 0.00000 0.00035 0.00010 2.11254 A44 2.35154 -0.00018 0.00000 0.00532 0.00265 2.35419 A45 1.89856 0.00169 0.00000 0.00993 0.00672 1.90527 A46 2.02970 -0.00136 0.00000 -0.00448 -0.00717 2.02253 A47 1.61730 0.00096 0.00000 0.00115 -0.00230 1.61500 A48 1.53215 -0.00046 0.00000 -0.03092 -0.02824 1.50392 A49 1.56721 0.00016 0.00000 0.06615 0.06648 1.63369 A50 2.35011 0.00043 0.00000 0.00418 0.00472 2.35483 A51 1.90268 0.00009 0.00000 0.00393 0.00329 1.90597 A52 2.03039 -0.00052 0.00000 -0.00820 -0.00838 2.02201 A53 1.88251 0.00027 0.00000 -0.00509 -0.00523 1.87728 D1 0.03636 0.00001 0.00000 0.12234 0.12227 0.15863 D2 2.24237 -0.00118 0.00000 0.12738 0.12548 2.36785 D3 -2.02927 -0.00090 0.00000 0.13218 0.13183 -1.89744 D4 2.11274 0.00107 0.00000 0.14463 0.14488 2.25763 D5 -1.96444 -0.00012 0.00000 0.14968 0.14809 -1.81634 D6 0.04711 0.00016 0.00000 0.15448 0.15444 0.20155 D7 -2.13582 0.00050 0.00000 0.13387 0.13443 -2.00140 D8 0.07018 -0.00069 0.00000 0.13891 0.13764 0.20782 D9 2.08173 -0.00041 0.00000 0.14372 0.14398 2.22572 D10 0.54779 0.00035 0.00000 -0.08303 -0.08370 0.46409 D11 -2.99560 0.00165 0.00000 -0.06262 -0.06253 -3.05814 D12 -1.16880 0.00168 0.00000 -0.06608 -0.06654 -1.23534 D13 -1.54416 -0.00133 0.00000 -0.10442 -0.10488 -1.64905 D14 1.19563 -0.00003 0.00000 -0.08401 -0.08371 1.11191 D15 3.02243 0.00000 0.00000 -0.08747 -0.08772 2.93471 D16 2.72179 -0.00066 0.00000 -0.09353 -0.09429 2.62749 D17 -0.82161 0.00064 0.00000 -0.07312 -0.07312 -0.89473 D18 1.00519 0.00068 0.00000 -0.07658 -0.07713 0.92806 D19 -0.60592 0.00037 0.00000 -0.08237 -0.08172 -0.68764 D20 2.97898 -0.00175 0.00000 -0.09119 -0.09112 2.88786 D21 1.13325 -0.00127 0.00000 -0.08154 -0.08155 1.05170 D22 -2.78277 0.00111 0.00000 -0.09763 -0.09836 -2.88113 D23 0.80213 -0.00101 0.00000 -0.10645 -0.10776 0.69436 D24 -1.04360 -0.00053 0.00000 -0.09681 -0.09820 -1.14180 D25 1.48377 0.00153 0.00000 -0.08710 -0.08710 1.39667 D26 -1.21451 -0.00059 0.00000 -0.09592 -0.09650 -1.31102 D27 -3.06024 -0.00011 0.00000 -0.08627 -0.08694 3.13601 D28 -1.43680 0.00058 0.00000 0.09640 0.09564 -1.34115 D29 0.77487 0.00074 0.00000 0.10465 0.10207 0.87694 D30 2.79972 0.00014 0.00000 0.09054 0.08836 2.88808 D31 0.61572 -0.00091 0.00000 -0.01129 -0.01220 0.60352 D32 -2.71837 -0.00116 0.00000 0.01070 0.00988 -2.70849 D33 -2.98497 0.00135 0.00000 -0.00271 -0.00307 -2.98803 D34 -0.03587 0.00111 0.00000 0.01928 0.01901 -0.01686 D35 -1.19396 0.00153 0.00000 -0.02134 -0.02003 -1.21399 D36 1.75514 0.00129 0.00000 0.00065 0.00205 1.75719 D37 2.91638 0.00084 0.00000 -0.04077 -0.04138 2.87500 D38 -1.12198 0.00091 0.00000 -0.04870 -0.04890 -1.17088 D39 0.82939 0.00003 0.00000 -0.04795 -0.04970 0.77969 D40 -1.26178 0.00123 0.00000 -0.05234 -0.05288 -1.31466 D41 0.98304 0.00131 0.00000 -0.06027 -0.06040 0.92264 D42 2.93441 0.00043 0.00000 -0.05952 -0.06120 2.87321 D43 0.84375 0.00108 0.00000 -0.04699 -0.04704 0.79670 D44 3.08857 0.00116 0.00000 -0.05491 -0.05457 3.03400 D45 -1.24324 0.00028 0.00000 -0.05417 -0.05537 -1.29861 D46 -0.00253 -0.00007 0.00000 0.05324 0.05352 0.05099 D47 2.91891 0.00014 0.00000 0.05794 0.05811 2.97702 D48 -2.95239 0.00008 0.00000 0.03100 0.03123 -2.92116 D49 -0.03096 0.00030 0.00000 0.03570 0.03582 0.00486 D50 -0.59064 0.00067 0.00000 -0.00869 -0.00782 -0.59846 D51 2.97627 -0.00113 0.00000 -0.03180 -0.03174 2.94453 D52 1.21408 -0.00203 0.00000 -0.02961 -0.03062 1.18346 D53 2.77325 0.00038 0.00000 -0.01497 -0.01395 2.75930 D54 0.05698 -0.00142 0.00000 -0.03808 -0.03787 0.01910 D55 -1.70522 -0.00232 0.00000 -0.03589 -0.03675 -1.74197 D56 1.01504 -0.00006 0.00000 -0.05658 -0.05695 0.95808 D57 -3.02883 0.00059 0.00000 -0.05151 -0.05168 -3.08051 D58 -0.91292 0.00061 0.00000 -0.05030 -0.05058 -0.96350 D59 -1.09320 -0.00150 0.00000 -0.06483 -0.06478 -1.15798 D60 1.14611 -0.00085 0.00000 -0.05977 -0.05951 1.08661 D61 -3.02116 -0.00083 0.00000 -0.05855 -0.05841 -3.07957 D62 3.06830 -0.00018 0.00000 -0.05884 -0.05906 3.00924 D63 -0.97557 0.00047 0.00000 -0.05378 -0.05379 -1.02936 D64 1.14034 0.00049 0.00000 -0.05256 -0.05269 1.08765 D65 -0.11579 -0.00068 0.00000 -0.13509 -0.13320 -0.24899 D66 -2.46518 -0.00109 0.00000 -0.13843 -0.13767 -2.60285 D67 1.78709 -0.00057 0.00000 -0.12797 -0.12612 1.66097 D68 0.05959 -0.00030 0.00000 0.07257 0.07333 0.13291 D69 -1.72451 -0.00068 0.00000 0.05356 0.05347 -1.67104 D70 1.86393 0.00005 0.00000 0.06415 0.06341 1.92734 D71 1.83246 0.00013 0.00000 0.04595 0.04669 1.87915 D72 0.04837 -0.00025 0.00000 0.02694 0.02683 0.07520 D73 -2.64638 0.00048 0.00000 0.03753 0.03677 -2.60961 D74 -1.81069 0.00060 0.00000 0.05463 0.05635 -1.75434 D75 2.68840 0.00022 0.00000 0.03562 0.03649 2.72490 D76 -0.00635 0.00095 0.00000 0.04621 0.04643 0.04009 D77 1.21383 -0.00106 0.00000 0.02935 0.02932 1.24315 D78 -1.93161 -0.00188 0.00000 0.00089 0.00143 -1.93018 D79 -1.99033 0.00020 0.00000 0.08348 0.08301 -1.90732 D80 -0.42792 0.00051 0.00000 0.04129 0.04101 -0.38691 D81 2.70982 -0.00031 0.00000 0.01283 0.01313 2.72295 D82 1.60663 0.00007 0.00000 0.07857 0.07745 1.68408 D83 -3.11415 0.00038 0.00000 0.03638 0.03546 -3.07869 D84 0.02359 -0.00044 0.00000 0.00792 0.00757 0.03116 D85 -1.32732 0.00298 0.00000 0.06809 0.06677 -1.26055 D86 1.90939 0.00090 0.00000 -0.08229 -0.08512 1.82426 D87 3.03361 0.00092 0.00000 0.06465 0.06551 3.09912 D88 -0.01286 -0.00116 0.00000 -0.08573 -0.08639 -0.09925 D89 0.30890 0.00145 0.00000 0.07463 0.07488 0.38378 D90 -2.73758 -0.00063 0.00000 -0.07575 -0.07702 -2.81459 D91 0.02757 0.00091 0.00000 0.09029 0.09068 0.11825 D92 -3.03870 -0.00077 0.00000 -0.02923 -0.02935 -3.06805 D93 -1.65034 -0.00137 0.00000 -0.08577 -0.08240 -1.73274 D94 -0.03159 -0.00030 0.00000 -0.06169 -0.06147 -0.09306 D95 3.10694 -0.00095 0.00000 -0.08425 -0.08339 3.02356 Item Value Threshold Converged? Maximum Force 0.020451 0.000450 NO RMS Force 0.003425 0.000300 NO Maximum Displacement 0.254278 0.001800 NO RMS Displacement 0.063589 0.001200 NO Predicted change in Energy=-3.108023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197747 0.719178 -0.127179 2 6 0 -1.130618 -0.800160 -0.268299 3 6 0 0.202934 -1.363425 0.099450 4 6 0 1.358684 -0.660965 -0.280473 5 6 0 1.308395 0.743811 -0.290554 6 6 0 0.129080 1.357006 0.138528 7 1 0 0.247508 -2.454768 0.258943 8 1 0 -1.967477 -1.285024 0.303702 9 1 0 -1.301311 -1.076138 -1.349825 10 1 0 -1.606305 1.161584 -1.080446 11 1 0 -1.925544 1.001819 0.681811 12 1 0 2.320176 -1.182990 -0.407697 13 1 0 2.227521 1.332282 -0.430041 14 1 0 0.097473 2.443918 0.326627 15 6 0 0.356687 -0.726723 2.185228 16 1 0 1.169855 -1.449699 2.290152 17 6 0 0.461517 0.675949 2.192525 18 1 0 1.383438 1.259074 2.239242 19 6 0 -0.805470 1.201756 2.756820 20 6 0 -1.001077 -1.055914 2.694456 21 8 0 -1.597970 -2.086066 2.946390 22 8 0 -1.232568 2.308920 3.021596 23 8 0 -1.697897 0.136334 2.957544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527354 0.000000 3 C 2.520021 1.493610 0.000000 4 C 2.909233 2.493221 1.404831 0.000000 5 C 2.511583 2.886716 2.411346 1.405713 0.000000 6 C 1.495959 2.530951 2.721715 2.399937 1.396748 7 H 3.508815 2.216967 1.103835 2.177937 3.414430 8 H 2.189742 1.123660 2.181410 3.434248 3.898801 9 H 2.174569 1.129158 2.108480 2.896801 3.353332 10 H 1.127546 2.175845 3.322826 3.571107 3.048596 11 H 1.124295 2.186721 3.234803 3.804865 3.386802 12 H 4.009079 3.474762 2.184598 1.101436 2.179446 13 H 3.492862 3.981277 3.412645 2.179514 1.100249 14 H 2.204147 3.519402 3.815573 3.405808 2.176605 15 C 3.139128 2.870064 2.186207 2.662331 3.032773 16 H 4.019086 3.501393 2.396154 2.695528 3.389797 17 C 2.852377 3.281684 2.933748 2.950927 2.624402 18 H 3.543155 4.104715 3.584662 3.167985 2.582827 19 C 2.950290 3.642078 3.828661 4.168746 3.736927 20 C 3.339349 2.976594 2.877197 3.817678 4.181263 21 O 4.180478 3.493737 3.445364 4.602756 5.189698 22 O 3.527502 4.527713 4.907721 5.141835 4.458295 23 O 3.178895 3.406596 3.745816 4.523619 4.467322 6 7 8 9 10 6 C 0.000000 7 H 3.815514 0.000000 8 H 3.376856 2.505287 0.000000 9 H 3.190831 2.624423 1.794871 0.000000 10 H 2.129706 4.278853 2.834114 2.274420 0.000000 11 H 2.154714 4.104749 2.318270 2.972393 1.798051 12 H 3.398654 2.521464 4.347467 3.743553 4.622431 13 H 2.174244 4.328613 4.998668 4.370257 3.892350 14 H 1.103521 4.901450 4.262576 4.142208 2.554818 15 C 2.929627 2.590102 3.041970 3.920160 4.252490 16 H 3.686501 2.446773 3.716982 4.415387 5.087906 17 C 2.189351 3.685909 3.648709 4.327310 3.901803 18 H 2.448674 4.359420 4.631132 5.053958 4.468601 19 C 2.784409 4.551737 3.681320 4.722202 3.920147 20 C 3.692182 3.073675 2.588846 4.055461 4.419670 21 O 4.766711 3.280869 2.786037 4.423282 5.173268 22 O 3.327507 5.702245 4.565465 5.529255 4.275840 23 O 3.574176 4.216735 3.022550 4.492305 4.167120 11 12 13 14 15 11 H 0.000000 12 H 4.897608 0.000000 13 H 4.312003 2.517077 0.000000 14 H 2.509663 4.316724 2.519005 0.000000 15 C 3.233683 3.284315 3.818266 3.684367 0.000000 16 H 4.263590 2.944955 4.032062 4.490622 1.093135 17 C 2.843679 3.697489 3.229148 2.596116 1.406603 18 H 3.666215 3.721216 2.800519 2.591458 2.236186 19 C 2.366475 5.046865 4.401381 2.874737 2.323006 20 C 3.023185 4.546452 5.088203 4.366034 1.487012 21 O 3.843261 5.236154 6.141642 5.500767 2.499573 22 O 2.768271 6.047766 4.983958 3.008336 3.527092 23 O 2.445373 5.404662 5.321178 3.933195 2.358529 16 17 18 19 20 16 H 0.000000 17 C 2.242689 0.000000 18 H 2.717658 1.091859 0.000000 19 C 3.339147 1.483293 2.249998 0.000000 20 C 2.243095 2.321738 3.354445 2.266986 0.000000 21 O 2.914870 3.526829 4.536388 3.387294 1.216949 22 O 4.520383 2.494770 2.925361 1.215867 3.388616 23 O 3.344385 2.353616 3.357250 1.404222 1.405784 21 22 23 21 O 0.000000 22 O 4.410791 0.000000 23 O 2.224673 2.222783 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 0.856840 -0.601232 1.501997 2 6 0 1.111435 0.898855 1.368842 3 6 0 1.490341 1.307105 -0.017027 4 6 0 2.346220 0.472349 -0.754728 5 6 0 2.238409 -0.917197 -0.571522 6 6 0 1.242459 -1.386054 0.288224 7 1 0 1.445457 2.387280 -0.239873 8 1 0 0.232981 1.482221 1.756933 9 1 0 1.981669 1.183444 2.029676 10 1 0 1.451271 -1.001537 2.372496 11 1 0 -0.222916 -0.790773 1.751477 12 1 0 2.966838 0.878457 -1.569021 13 1 0 2.776226 -1.609280 -1.236594 14 1 0 0.992977 -2.460347 0.325807 15 6 0 -0.281682 0.674811 -1.130417 16 1 0 0.077472 1.299673 -1.952305 17 6 0 -0.327555 -0.730452 -1.089636 18 1 0 0.050708 -1.415952 -1.850663 19 6 0 -1.478361 -1.101202 -0.230364 20 6 0 -1.373998 1.163314 -0.247572 21 8 0 -1.820756 2.257758 0.041502 22 8 0 -1.991526 -2.149172 0.111327 23 8 0 -2.024884 0.062043 0.335332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192494 0.8787358 0.6774034 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 470.4732206227 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 0.016909 0.002689 0.009882 Ang= 2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.482483036083E-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 0.003856127 -0.001643652 -0.000139302 2 6 0.003431550 0.002996668 -0.001049922 3 6 0.008412928 0.007440804 -0.008630033 4 6 -0.011011884 -0.000885027 0.003637990 5 6 -0.006256940 -0.005417888 0.006584197 6 6 0.000770713 -0.003795578 -0.008410105 7 1 -0.000548987 0.002259652 0.001186994 8 1 0.003174508 0.000881956 0.002564231 9 1 -0.000278672 0.000701820 0.000839084 10 1 0.001231893 -0.000867067 0.000835283 11 1 -0.000436667 -0.000536174 -0.000848574 12 1 -0.002029735 0.000860994 -0.000063800 13 1 -0.000851085 -0.000686483 -0.001049949 14 1 0.000739582 -0.001146580 0.000892474 15 6 0.002740132 0.000268793 -0.000454160 16 1 0.000351941 0.001172144 -0.000400427 17 6 0.004020757 -0.002711961 0.003670694 18 1 0.000070708 -0.000187493 0.000481411 19 6 0.000428669 -0.000434345 -0.008325280 20 6 0.002314867 -0.000214286 -0.001657136 21 8 -0.004067096 -0.007985742 0.000045360 22 8 -0.002815427 0.011511062 0.004000080 23 8 -0.003247880 -0.001581618 0.006290891 ------------------------------------------------------------------- Cartesian Forces: Max 0.011511062 RMS 0.003856783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015054503 RMS 0.002284952 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06086 -0.00044 0.00564 0.01292 0.01655 Eigenvalues --- 0.01753 0.01995 0.02211 0.02727 0.02929 Eigenvalues --- 0.03207 0.03492 0.03539 0.03751 0.04084 Eigenvalues --- 0.04448 0.04756 0.05068 0.05494 0.06089 Eigenvalues --- 0.06409 0.07039 0.07266 0.07420 0.08235 Eigenvalues --- 0.08604 0.08989 0.09108 0.09638 0.10001 Eigenvalues --- 0.11047 0.12185 0.13162 0.13925 0.15553 Eigenvalues --- 0.15948 0.17689 0.18958 0.19755 0.24848 Eigenvalues --- 0.25344 0.26069 0.27379 0.29742 0.31432 Eigenvalues --- 0.35147 0.35605 0.35643 0.36082 0.36130 Eigenvalues --- 0.36185 0.36192 0.36255 0.36540 0.36645 Eigenvalues --- 0.36778 0.38248 0.38355 0.44181 0.49407 Eigenvalues --- 0.56404 0.88084 0.927881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D89 D75 D32 1 0.47559 0.43957 -0.24282 0.17213 -0.16550 D90 D80 D53 D19 D31 1 -0.15440 0.15427 0.15405 0.14888 -0.14678 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00475 0.00901 0.00487 -0.06086 2 R2 0.02865 -0.00701 -0.00136 -0.00044 3 R3 -0.01562 0.00129 0.00063 0.00564 4 R4 -0.01328 0.00536 0.00018 0.01292 5 R5 -0.00706 -0.00257 -0.00058 0.01655 6 R6 -0.00486 0.00674 0.00037 0.01753 7 R7 -0.01387 0.00084 0.00180 0.01995 8 R8 0.06367 -0.07911 -0.00025 0.02211 9 R9 -0.00843 -0.00139 -0.00238 0.02727 10 R10 -0.25615 0.43957 -0.00078 0.02929 11 R11 -0.04120 0.09494 0.00074 0.03207 12 R12 -0.00800 0.00453 0.00206 0.03492 13 R13 0.06358 -0.08416 -0.00178 0.03539 14 R14 -0.00786 0.00328 0.00006 0.03751 15 R15 -0.00839 -0.00041 -0.00045 0.04084 16 R16 -0.31613 0.47559 0.00101 0.04448 17 R17 0.20857 -0.09512 0.00008 0.04756 18 R18 -0.00522 -0.00107 -0.00009 0.05068 19 R19 0.00521 -0.07482 0.00062 0.05494 20 R20 0.01787 0.03720 -0.00098 0.06089 21 R21 -0.00507 -0.00439 -0.00034 0.06409 22 R22 0.01518 0.03738 0.00035 0.07039 23 R23 0.01549 0.01836 -0.00038 0.07266 24 R24 -0.00361 0.03724 0.00107 0.07420 25 R25 0.01526 0.01731 0.00052 0.08235 26 R26 0.00321 0.03300 -0.00086 0.08604 27 A1 -0.00960 0.01444 -0.00010 0.08989 28 A2 -0.00209 -0.00629 -0.00160 0.09108 29 A3 0.00048 0.00124 0.00208 0.09638 30 A4 -0.00841 0.00303 -0.00109 0.10001 31 A5 0.00846 -0.00406 0.00063 0.11047 32 A6 0.01245 -0.01011 0.00001 0.12185 33 A7 -0.03830 0.02721 0.00051 0.13162 34 A8 0.04272 -0.00839 -0.00045 0.13925 35 A9 -0.00663 -0.01231 0.00071 0.15553 36 A10 -0.02903 -0.00777 0.00013 0.15948 37 A11 0.03182 -0.01814 0.00025 0.17689 38 A12 0.00193 0.01813 -0.00387 0.18958 39 A13 -0.03796 0.03926 -0.00014 0.19755 40 A14 -0.01137 0.00692 0.00060 0.24848 41 A15 0.05422 -0.06356 -0.00174 0.25344 42 A16 -0.02115 0.01635 -0.00009 0.26069 43 A17 0.10639 -0.06380 -0.00071 0.27379 44 A18 -0.00081 -0.01475 -0.00154 0.29742 45 A19 -0.02613 0.02046 0.00232 0.31432 46 A20 0.00916 0.00772 -0.00040 0.35147 47 A21 0.01907 -0.03055 0.00017 0.35605 48 A22 -0.02712 0.01888 0.00111 0.35643 49 A23 0.01591 -0.02986 -0.00464 0.36082 50 A24 0.01364 0.00955 0.00085 0.36130 51 A25 -0.03699 0.03792 -0.00013 0.36185 52 A26 -0.01032 0.00375 0.00071 0.36192 53 A27 0.03466 -0.05111 -0.00567 0.36255 54 A28 -0.01536 0.01243 0.00223 0.36540 55 A29 0.09275 -0.06682 -0.00178 0.36645 56 A30 0.03299 -0.02070 -0.00107 0.36778 57 A31 -0.03095 0.08335 0.00205 0.38248 58 A32 0.09234 -0.07132 -0.00164 0.38355 59 A33 -0.00744 -0.00061 -0.00230 0.44181 60 A34 0.08599 -0.06762 0.01148 0.49407 61 A35 -0.04893 0.03862 -0.01767 0.56404 62 A36 -0.01868 0.00306 0.00300 0.88084 63 A37 -0.01689 0.02634 0.01710 0.92788 64 A38 0.02413 -0.02408 0.000001000.00000 65 A39 0.07077 -0.07131 0.000001000.00000 66 A40 0.07368 -0.04924 0.000001000.00000 67 A41 -0.05315 0.04161 0.000001000.00000 68 A42 -0.00010 0.01403 0.000001000.00000 69 A43 -0.02484 0.01182 0.000001000.00000 70 A44 -0.02872 0.01118 0.000001000.00000 71 A45 0.01816 -0.01612 0.000001000.00000 72 A46 0.01054 0.00868 0.000001000.00000 73 A47 -0.09675 0.05615 0.000001000.00000 74 A48 0.02533 -0.02698 0.000001000.00000 75 A49 0.07700 0.00450 0.000001000.00000 76 A50 -0.02751 0.01460 0.000001000.00000 77 A51 0.02443 -0.02224 0.000001000.00000 78 A52 0.00332 0.00669 0.000001000.00000 79 A53 -0.01998 -0.00010 0.000001000.00000 80 D1 0.00603 -0.01214 0.000001000.00000 81 D2 -0.02822 -0.00807 0.000001000.00000 82 D3 -0.00581 0.00197 0.000001000.00000 83 D4 -0.01249 -0.00324 0.000001000.00000 84 D5 -0.04674 0.00083 0.000001000.00000 85 D6 -0.02433 0.01087 0.000001000.00000 86 D7 0.00159 -0.01837 0.000001000.00000 87 D8 -0.03267 -0.01431 0.000001000.00000 88 D9 -0.01026 -0.00426 0.000001000.00000 89 D10 0.13676 -0.12711 0.000001000.00000 90 D11 -0.03841 0.02379 0.000001000.00000 91 D12 0.01458 -0.02579 0.000001000.00000 92 D13 0.15145 -0.13050 0.000001000.00000 93 D14 -0.02373 0.02040 0.000001000.00000 94 D15 0.02926 -0.02918 0.000001000.00000 95 D16 0.13691 -0.11807 0.000001000.00000 96 D17 -0.03827 0.03283 0.000001000.00000 97 D18 0.01472 -0.01675 0.000001000.00000 98 D19 -0.17741 0.14888 0.000001000.00000 99 D20 -0.00552 -0.00298 0.000001000.00000 100 D21 -0.03148 0.04789 0.000001000.00000 101 D22 -0.18065 0.14463 0.000001000.00000 102 D23 -0.00876 -0.00723 0.000001000.00000 103 D24 -0.03472 0.04364 0.000001000.00000 104 D25 -0.18675 0.13752 0.000001000.00000 105 D26 -0.01485 -0.01434 0.000001000.00000 106 D27 -0.04082 0.03653 0.000001000.00000 107 D28 0.03139 0.02303 0.000001000.00000 108 D29 -0.00818 0.04652 0.000001000.00000 109 D30 0.01628 0.03159 0.000001000.00000 110 D31 0.21192 -0.14678 0.000001000.00000 111 D32 0.22765 -0.16550 0.000001000.00000 112 D33 0.03590 0.00862 0.000001000.00000 113 D34 0.05163 -0.01010 0.000001000.00000 114 D35 0.09521 -0.04411 0.000001000.00000 115 D36 0.11095 -0.06282 0.000001000.00000 116 D37 0.02639 -0.04226 0.000001000.00000 117 D38 0.00639 -0.02712 0.000001000.00000 118 D39 0.02133 -0.02666 0.000001000.00000 119 D40 0.02341 -0.02881 0.000001000.00000 120 D41 0.00342 -0.01367 0.000001000.00000 121 D42 0.01835 -0.01322 0.000001000.00000 122 D43 0.02363 -0.02752 0.000001000.00000 123 D44 0.00363 -0.01238 0.000001000.00000 124 D45 0.01857 -0.01192 0.000001000.00000 125 D46 -0.05516 -0.00165 0.000001000.00000 126 D47 -0.04103 -0.00766 0.000001000.00000 127 D48 -0.06984 0.01312 0.000001000.00000 128 D49 -0.05570 0.00710 0.000001000.00000 129 D50 -0.11539 0.14293 0.000001000.00000 130 D51 0.06862 -0.01476 0.000001000.00000 131 D52 -0.02412 0.04828 0.000001000.00000 132 D53 -0.12984 0.15405 0.000001000.00000 133 D54 0.05417 -0.00364 0.000001000.00000 134 D55 -0.03857 0.05940 0.000001000.00000 135 D56 0.00960 -0.00817 0.000001000.00000 136 D57 -0.01357 0.00240 0.000001000.00000 137 D58 -0.02334 0.00076 0.000001000.00000 138 D59 0.02301 -0.02592 0.000001000.00000 139 D60 -0.00016 -0.01536 0.000001000.00000 140 D61 -0.00993 -0.01700 0.000001000.00000 141 D62 0.01683 -0.02323 0.000001000.00000 142 D63 -0.00634 -0.01266 0.000001000.00000 143 D64 -0.01611 -0.01430 0.000001000.00000 144 D65 -0.04492 0.00490 0.000001000.00000 145 D66 -0.02213 -0.00701 0.000001000.00000 146 D67 -0.02303 -0.01251 0.000001000.00000 147 D68 -0.01628 0.01176 0.000001000.00000 148 D69 -0.10503 0.10686 0.000001000.00000 149 D70 0.07500 -0.04692 0.000001000.00000 150 D71 0.07854 -0.06635 0.000001000.00000 151 D72 -0.01021 0.02875 0.000001000.00000 152 D73 0.16982 -0.12503 0.000001000.00000 153 D74 -0.10299 0.07703 0.000001000.00000 154 D75 -0.19174 0.17213 0.000001000.00000 155 D76 -0.01171 0.01835 0.000001000.00000 156 D77 -0.04768 0.03101 0.000001000.00000 157 D78 -0.03659 -0.00972 0.000001000.00000 158 D79 -0.14241 0.13651 0.000001000.00000 159 D80 -0.20286 0.15427 0.000001000.00000 160 D81 -0.19176 0.11353 0.000001000.00000 161 D82 0.03384 -0.00595 0.000001000.00000 162 D83 -0.02661 0.01181 0.000001000.00000 163 D84 -0.01551 -0.02892 0.000001000.00000 164 D85 0.08700 -0.13057 0.000001000.00000 165 D86 0.08716 -0.04215 0.000001000.00000 166 D87 0.03400 -0.08995 0.000001000.00000 167 D88 0.03417 -0.00152 0.000001000.00000 168 D89 0.21146 -0.24282 0.000001000.00000 169 D90 0.21162 -0.15440 0.000001000.00000 170 D91 -0.04544 -0.01749 0.000001000.00000 171 D92 -0.04682 0.05241 0.000001000.00000 172 D93 0.11149 -0.03117 0.000001000.00000 173 D94 0.03804 0.02814 0.000001000.00000 174 D95 0.04604 -0.00362 0.000001000.00000 RFO step: Lambda0=3.866553470D-04 Lambda=-2.99788265D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.843 Iteration 1 RMS(Cart)= 0.07453774 RMS(Int)= 0.00521370 Iteration 2 RMS(Cart)= 0.00652626 RMS(Int)= 0.00130139 Iteration 3 RMS(Cart)= 0.00002406 RMS(Int)= 0.00130124 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00130124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88628 -0.00536 0.00000 -0.00474 -0.00358 2.88270 R2 2.82695 -0.00535 0.00000 -0.00698 -0.00557 2.82138 R3 2.13075 -0.00149 0.00000 -0.00081 -0.00081 2.12994 R4 2.12461 -0.00046 0.00000 -0.00073 -0.00073 2.12388 R5 2.82251 -0.00511 0.00000 -0.00243 -0.00381 2.81870 R6 2.12341 -0.00018 0.00000 -0.00037 0.00179 2.12520 R7 2.13380 -0.00093 0.00000 -0.00350 -0.00350 2.13030 R8 2.65475 -0.01505 0.00000 -0.00934 -0.00922 2.64552 R9 2.08595 -0.00208 0.00000 -0.00116 -0.00116 2.08479 R10 4.13133 0.00096 0.00000 -0.01211 -0.01261 4.11872 R11 2.65641 -0.00697 0.00000 -0.00779 -0.00706 2.64935 R12 2.08141 -0.00217 0.00000 -0.00142 -0.00142 2.07999 R13 2.63947 -0.00817 0.00000 -0.00360 -0.00304 2.63643 R14 2.07917 -0.00095 0.00000 -0.00095 -0.00095 2.07821 R15 2.08535 -0.00100 0.00000 -0.00149 -0.00149 2.08386 R16 4.13727 0.00222 0.00000 -0.01633 -0.01707 4.12020 R17 4.89221 -0.00104 0.00000 -0.23831 -0.23759 4.65462 R18 2.06573 -0.00055 0.00000 -0.00049 -0.00049 2.06524 R19 2.65809 -0.00060 0.00000 0.00317 0.00229 2.66039 R20 2.81005 0.00239 0.00000 0.00182 0.00149 2.81154 R21 2.06331 -0.00002 0.00000 0.00083 0.00083 2.06414 R22 2.80302 0.00491 0.00000 0.00543 0.00462 2.80764 R23 2.29766 0.01234 0.00000 0.00411 0.00411 2.30176 R24 2.65360 0.00698 0.00000 0.00578 0.00427 2.65787 R25 2.29970 0.00876 0.00000 0.00345 0.00345 2.30315 R26 2.65655 0.00565 0.00000 0.00374 0.00357 2.66012 A1 1.98401 -0.00120 0.00000 0.00253 -0.00037 1.98365 A2 1.90510 -0.00048 0.00000 -0.00211 -0.00181 1.90329 A3 1.92305 0.00065 0.00000 -0.00117 0.00022 1.92327 A4 1.87995 0.00067 0.00000 -0.00891 -0.00745 1.87250 A5 1.91682 0.00051 0.00000 0.00400 0.00431 1.92113 A6 1.84953 -0.00009 0.00000 0.00567 0.00524 1.85478 A7 1.97320 0.00050 0.00000 0.00858 0.00584 1.97904 A8 1.92780 0.00068 0.00000 -0.01164 -0.00664 1.92116 A9 1.90179 -0.00082 0.00000 0.00295 0.00278 1.90457 A10 1.95723 -0.00094 0.00000 -0.01291 -0.01597 1.94126 A11 1.85316 0.00006 0.00000 0.01115 0.01265 1.86581 A12 1.84370 0.00047 0.00000 0.00304 0.00233 1.84603 A13 2.07074 -0.00027 0.00000 0.01521 0.01562 2.08637 A14 2.03139 0.00013 0.00000 -0.00725 -0.00800 2.02338 A15 1.75979 0.00081 0.00000 -0.01211 -0.01451 1.74528 A16 2.09466 0.00021 0.00000 0.00159 0.00186 2.09652 A17 1.62535 0.00039 0.00000 -0.00652 -0.00615 1.61920 A18 1.71858 -0.00134 0.00000 -0.00274 -0.00113 1.71745 A19 2.06259 0.00144 0.00000 0.00179 0.00079 2.06338 A20 2.10879 -0.00084 0.00000 -0.00196 -0.00142 2.10737 A21 2.09906 -0.00052 0.00000 -0.00032 0.00013 2.09919 A22 2.05638 0.00135 0.00000 0.00197 0.00136 2.05774 A23 2.10078 -0.00087 0.00000 -0.00034 -0.00010 2.10068 A24 2.10537 -0.00024 0.00000 0.00186 0.00203 2.10740 A25 2.10264 -0.00134 0.00000 -0.00915 -0.00980 2.09285 A26 2.00956 0.00061 0.00000 0.00560 0.00647 2.01603 A27 1.74028 0.00159 0.00000 0.00755 0.00540 1.74568 A28 2.10477 0.00088 0.00000 -0.00085 -0.00085 2.10392 A29 1.59423 -0.00063 0.00000 0.01473 0.01574 1.60997 A30 1.72220 -0.00133 0.00000 -0.01170 -0.01131 1.71090 A31 1.72531 0.00196 0.00000 0.10378 0.10172 1.82703 A32 1.52205 0.00039 0.00000 0.02737 0.02792 1.54997 A33 1.87613 -0.00088 0.00000 -0.00145 -0.00227 1.87386 A34 1.77014 -0.00011 0.00000 -0.02201 -0.02262 1.74752 A35 2.21880 -0.00068 0.00000 -0.01019 -0.01022 2.20858 A36 2.09433 -0.00040 0.00000 0.00182 0.00342 2.09775 A37 1.86192 0.00130 0.00000 0.00434 0.00327 1.86519 A38 1.86923 -0.00212 0.00000 0.01108 0.00797 1.87720 A39 1.57301 0.00137 0.00000 -0.01788 -0.01553 1.55748 A40 1.68801 -0.00030 0.00000 0.03310 0.03258 1.72059 A41 2.20896 -0.00104 0.00000 -0.00423 -0.00417 2.20479 A42 1.86692 0.00213 0.00000 -0.00023 0.00033 1.86724 A43 2.11254 -0.00072 0.00000 -0.00571 -0.00620 2.10634 A44 2.35419 0.00028 0.00000 -0.00052 -0.00023 2.35395 A45 1.90527 -0.00274 0.00000 0.00087 -0.00026 1.90502 A46 2.02253 0.00253 0.00000 0.00129 0.00155 2.02407 A47 1.61500 -0.00156 0.00000 0.00524 0.00083 1.61584 A48 1.50392 0.00068 0.00000 0.05096 0.05441 1.55833 A49 1.63369 0.00081 0.00000 -0.08843 -0.08847 1.54522 A50 2.35483 -0.00041 0.00000 -0.00109 -0.00072 2.35411 A51 1.90597 -0.00079 0.00000 -0.00179 -0.00190 1.90407 A52 2.02201 0.00120 0.00000 0.00323 0.00291 2.02492 A53 1.87728 0.00032 0.00000 0.00405 0.00388 1.88116 D1 0.15863 -0.00040 0.00000 -0.13322 -0.13319 0.02544 D2 2.36785 -0.00071 0.00000 -0.15319 -0.15527 2.21257 D3 -1.89744 -0.00024 0.00000 -0.15434 -0.15459 -2.05203 D4 2.25763 -0.00067 0.00000 -0.14441 -0.14418 2.11345 D5 -1.81634 -0.00099 0.00000 -0.16438 -0.16626 -1.98260 D6 0.20155 -0.00052 0.00000 -0.16553 -0.16557 0.03598 D7 -2.00140 -0.00069 0.00000 -0.13945 -0.13878 -2.14017 D8 0.20782 -0.00100 0.00000 -0.15942 -0.16086 0.04696 D9 2.22572 -0.00053 0.00000 -0.16057 -0.16017 2.06554 D10 0.46409 -0.00114 0.00000 0.09496 0.09404 0.55813 D11 -3.05814 -0.00054 0.00000 0.08283 0.08275 -2.97539 D12 -1.23534 -0.00104 0.00000 0.07511 0.07460 -1.16074 D13 -1.64905 -0.00024 0.00000 0.10229 0.10175 -1.54729 D14 1.11191 0.00036 0.00000 0.09016 0.09047 1.20238 D15 2.93471 -0.00014 0.00000 0.08244 0.08232 3.01702 D16 2.62749 -0.00077 0.00000 0.09836 0.09740 2.72489 D17 -0.89473 -0.00016 0.00000 0.08623 0.08611 -0.80862 D18 0.92806 -0.00067 0.00000 0.07851 0.07796 1.00602 D19 -0.68764 0.00039 0.00000 0.09622 0.09687 -0.59077 D20 2.88786 0.00019 0.00000 0.07336 0.07338 2.96125 D21 1.05170 0.00125 0.00000 0.08582 0.08534 1.13704 D22 -2.88113 -0.00017 0.00000 0.11559 0.11405 -2.76709 D23 0.69436 -0.00038 0.00000 0.09273 0.09057 0.78493 D24 -1.14180 0.00068 0.00000 0.10519 0.10252 -1.03928 D25 1.39667 -0.00029 0.00000 0.11204 0.11216 1.50883 D26 -1.31102 -0.00049 0.00000 0.08917 0.08868 -1.22234 D27 3.13601 0.00057 0.00000 0.10163 0.10063 -3.04655 D28 -1.34115 -0.00055 0.00000 -0.09484 -0.09492 -1.43607 D29 0.87694 -0.00007 0.00000 -0.10266 -0.10448 0.77246 D30 2.88808 -0.00019 0.00000 -0.09410 -0.09612 2.79196 D31 0.60352 -0.00001 0.00000 -0.00372 -0.00478 0.59874 D32 -2.70849 0.00044 0.00000 -0.00706 -0.00800 -2.71649 D33 -2.98803 0.00017 0.00000 0.01793 0.01741 -2.97063 D34 -0.01686 0.00063 0.00000 0.01459 0.01419 -0.00268 D35 -1.21399 -0.00112 0.00000 0.01109 0.01271 -1.20128 D36 1.75719 -0.00067 0.00000 0.00776 0.00949 1.76667 D37 2.87500 0.00044 0.00000 0.07346 0.07236 2.94737 D38 -1.17088 -0.00031 0.00000 0.07226 0.07138 -1.09950 D39 0.77969 0.00077 0.00000 0.06731 0.06488 0.84457 D40 -1.31466 0.00039 0.00000 0.08543 0.08454 -1.23012 D41 0.92264 -0.00035 0.00000 0.08423 0.08356 1.00620 D42 2.87321 0.00073 0.00000 0.07928 0.07706 2.95027 D43 0.79670 0.00048 0.00000 0.08529 0.08502 0.88173 D44 3.03400 -0.00027 0.00000 0.08409 0.08404 3.11804 D45 -1.29861 0.00082 0.00000 0.07914 0.07755 -1.22107 D46 0.05099 -0.00034 0.00000 -0.04118 -0.04069 0.01030 D47 2.97702 0.00085 0.00000 -0.02300 -0.02278 2.95424 D48 -2.92116 -0.00076 0.00000 -0.03770 -0.03733 -2.95849 D49 0.00486 0.00043 0.00000 -0.01951 -0.01942 -0.01456 D50 -0.59846 0.00058 0.00000 -0.00363 -0.00266 -0.60112 D51 2.94453 0.00004 0.00000 0.00790 0.00776 2.95229 D52 1.18346 0.00186 0.00000 0.01277 0.01156 1.19502 D53 2.75930 -0.00054 0.00000 -0.02158 -0.02037 2.73893 D54 0.01910 -0.00108 0.00000 -0.01005 -0.00995 0.00915 D55 -1.74197 0.00074 0.00000 -0.00518 -0.00615 -1.74812 D56 0.95808 0.00062 0.00000 0.08195 0.08129 1.03937 D57 -3.08051 -0.00048 0.00000 0.07308 0.07260 -3.00791 D58 -0.96350 -0.00104 0.00000 0.06729 0.06637 -0.89713 D59 -1.15798 0.00192 0.00000 0.08716 0.08707 -1.07091 D60 1.08661 0.00082 0.00000 0.07830 0.07839 1.16499 D61 -3.07957 0.00026 0.00000 0.07250 0.07215 -3.00741 D62 3.00924 0.00131 0.00000 0.08660 0.08636 3.09559 D63 -1.02936 0.00021 0.00000 0.07773 0.07767 -0.95169 D64 1.08765 -0.00035 0.00000 0.07194 0.07144 1.15909 D65 -0.24899 0.00037 0.00000 0.13429 0.13693 -0.11206 D66 -2.60285 0.00070 0.00000 0.13586 0.13639 -2.46646 D67 1.66097 -0.00049 0.00000 0.12681 0.13029 1.79125 D68 0.13291 -0.00002 0.00000 -0.09891 -0.09855 0.03437 D69 -1.67104 0.00043 0.00000 -0.08215 -0.08236 -1.75340 D70 1.92734 -0.00034 0.00000 -0.05788 -0.05885 1.86849 D71 1.87915 -0.00054 0.00000 -0.06823 -0.06794 1.81120 D72 0.07520 -0.00009 0.00000 -0.05147 -0.05175 0.02344 D73 -2.60961 -0.00086 0.00000 -0.02720 -0.02825 -2.63786 D74 -1.75434 -0.00008 0.00000 -0.07532 -0.07349 -1.82783 D75 2.72490 0.00037 0.00000 -0.05856 -0.05730 2.66759 D76 0.04009 -0.00040 0.00000 -0.03429 -0.03380 0.00629 D77 1.24315 -0.00031 0.00000 -0.00525 -0.00516 1.23799 D78 -1.93018 0.00004 0.00000 0.00969 0.01080 -1.91938 D79 -1.90732 0.00000 0.00000 -0.10215 -0.10307 -2.01039 D80 -0.38691 -0.00060 0.00000 -0.02495 -0.02542 -0.41233 D81 2.72295 -0.00025 0.00000 -0.01000 -0.00947 2.71348 D82 1.68408 -0.00028 0.00000 -0.09152 -0.09333 1.59075 D83 -3.07869 -0.00088 0.00000 -0.01432 -0.01568 -3.09437 D84 0.03116 -0.00053 0.00000 0.00062 0.00027 0.03144 D85 -1.26055 -0.00214 0.00000 0.04294 0.04094 -1.21961 D86 1.82426 -0.00047 0.00000 0.08175 0.07809 1.90235 D87 3.09912 -0.00026 0.00000 0.01892 0.01996 3.11908 D88 -0.09925 0.00141 0.00000 0.05772 0.05712 -0.04214 D89 0.38378 -0.00082 0.00000 0.04121 0.04137 0.42514 D90 -2.81459 0.00085 0.00000 0.08001 0.07852 -2.73608 D91 0.11825 -0.00184 0.00000 -0.05676 -0.05653 0.06172 D92 -3.06805 -0.00057 0.00000 -0.02627 -0.02729 -3.09534 D93 -1.73274 0.00281 0.00000 0.06112 0.06538 -1.66736 D94 -0.09306 0.00136 0.00000 0.03527 0.03532 -0.05775 D95 3.02356 0.00161 0.00000 0.04696 0.04784 3.07140 Item Value Threshold Converged? Maximum Force 0.015055 0.000450 NO RMS Force 0.002285 0.000300 NO Maximum Displacement 0.305487 0.001800 NO RMS Displacement 0.074082 0.001200 NO Predicted change in Energy=-2.253627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164176 0.770818 -0.177870 2 6 0 -1.156335 -0.754180 -0.214601 3 6 0 0.175426 -1.347271 0.100845 4 6 0 1.340023 -0.677219 -0.292357 5 6 0 1.333788 0.724708 -0.282358 6 6 0 0.168010 1.369412 0.132050 7 1 0 0.191828 -2.438735 0.260648 8 1 0 -1.954500 -1.160792 0.465359 9 1 0 -1.431851 -1.100048 -1.251558 10 1 0 -1.480375 1.161499 -1.186721 11 1 0 -1.931999 1.137292 0.556513 12 1 0 2.281547 -1.226882 -0.443696 13 1 0 2.270799 1.285667 -0.411858 14 1 0 0.167077 2.454610 0.327903 15 6 0 0.387632 -0.718209 2.176805 16 1 0 1.244818 -1.389882 2.268825 17 6 0 0.420505 0.689179 2.188091 18 1 0 1.312022 1.314934 2.270210 19 6 0 -0.881843 1.149359 2.735396 20 6 0 -0.940973 -1.123287 2.709978 21 8 0 -1.481079 -2.188028 2.954971 22 8 0 -1.375558 2.235646 2.980038 23 8 0 -1.695505 0.031163 2.991884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525460 0.000000 3 C 2.521610 1.491593 0.000000 4 C 2.894983 2.498754 1.399951 0.000000 5 C 2.500574 2.896966 2.404526 1.401976 0.000000 6 C 1.493012 2.526599 2.716873 2.396337 1.395140 7 H 3.511734 2.209328 1.103223 2.174190 3.406802 8 H 2.183912 1.124609 2.168924 3.414946 3.863552 9 H 2.173614 1.127304 2.115053 2.963466 3.452223 10 H 1.127118 2.172520 3.270081 3.483592 2.988005 11 H 1.123910 2.184934 3.289670 3.836555 3.396954 12 H 3.991801 3.477782 2.178707 1.100682 2.175541 13 H 3.481217 3.993136 3.403795 2.175672 1.099743 14 H 2.205266 3.513127 3.808664 3.401305 2.173981 15 C 3.189013 2.846744 2.179533 2.646788 3.004114 16 H 4.056870 3.512415 2.417758 2.660189 3.314806 17 C 2.848798 3.215997 2.926395 2.977445 2.634097 18 H 3.524303 4.067961 3.617366 3.245953 2.620009 19 C 2.951292 3.521546 3.780454 4.176165 3.767783 20 C 3.460798 2.955636 2.846769 3.796832 4.188520 21 O 4.320867 3.493933 3.405424 4.559199 5.185345 22 O 3.487519 4.380963 4.851041 5.154389 4.501857 23 O 3.297990 3.344998 3.709254 4.527965 4.514231 6 7 8 9 10 6 C 0.000000 7 H 3.810392 0.000000 8 H 3.319349 2.506346 0.000000 9 H 3.251486 2.591367 1.795733 0.000000 10 H 2.121217 4.225260 2.889152 2.262997 0.000000 11 H 2.155015 4.169670 2.300001 2.919754 1.800948 12 H 3.396949 2.516270 4.332995 3.802375 4.517577 13 H 2.173607 4.318050 4.960628 4.484011 3.832380 14 H 1.102730 4.893870 4.194177 4.205576 2.584632 15 C 2.930430 2.582675 2.934368 3.900000 4.282063 16 H 3.652263 2.498331 3.679757 4.431891 5.086946 17 C 2.180316 3.681192 3.468552 4.296946 3.902024 18 H 2.425585 4.402636 4.478491 5.075809 4.446504 19 C 2.815675 4.489049 3.411812 4.610656 3.967542 20 C 3.753547 3.002143 2.463120 3.991901 4.549227 21 O 4.831538 3.181328 2.734504 4.345229 5.326626 22 O 3.353208 5.630419 4.265510 5.388547 4.304261 23 O 3.666367 4.137883 2.805560 4.399540 4.334130 11 12 13 14 15 11 H 0.000000 12 H 4.933934 0.000000 13 H 4.315469 2.512774 0.000000 14 H 2.488717 4.315058 2.517800 0.000000 15 C 3.383626 3.273024 3.776641 3.678840 0.000000 16 H 4.405768 2.908461 3.923935 4.439462 1.092877 17 C 2.897781 3.749809 3.246402 2.577068 1.407816 18 H 3.673145 3.842668 2.848439 2.526325 2.235373 19 C 2.418782 5.075449 4.456786 2.932565 2.326242 20 C 3.275632 4.510103 5.085707 4.438853 1.487802 21 O 4.124765 5.160629 6.121984 5.583189 2.501598 22 O 2.718361 6.089784 5.069847 3.075954 3.532603 23 O 2.685234 5.403964 5.375017 4.054516 2.359104 16 17 18 19 20 16 H 0.000000 17 C 2.237968 0.000000 18 H 2.705651 1.092298 0.000000 19 C 3.344864 1.485738 2.248745 0.000000 20 C 2.245745 2.326161 3.348777 2.273558 0.000000 21 O 2.922045 3.533050 4.532224 3.397859 1.218773 22 O 4.529531 2.498917 2.928251 1.218041 3.397680 23 O 3.344799 2.357237 3.348746 1.406483 1.407674 21 22 23 21 O 0.000000 22 O 4.425004 0.000000 23 O 2.229832 2.227611 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 0.951461 -0.722506 1.457765 2 6 0 0.993641 0.802067 1.427360 3 6 0 1.392065 1.357107 0.101449 4 6 0 2.314018 0.661052 -0.689357 5 6 0 2.296284 -0.740268 -0.650316 6 6 0 1.349814 -1.358643 0.167133 7 1 0 1.266742 2.446093 -0.023064 8 1 0 0.006576 1.222343 1.764725 9 1 0 1.753521 1.165516 2.176562 10 1 0 1.663477 -1.094549 2.248341 11 1 0 -0.070719 -1.076358 1.762906 12 1 0 2.919984 1.187573 -1.442406 13 1 0 2.876379 -1.324042 -1.379790 14 1 0 1.175363 -2.445387 0.099551 15 6 0 -0.299325 0.701645 -1.106827 16 1 0 0.054357 1.349843 -1.912512 17 6 0 -0.298559 -0.706163 -1.102086 18 1 0 0.075411 -1.355680 -1.896687 19 6 0 -1.427747 -1.137889 -0.238393 20 6 0 -1.425801 1.135667 -0.237210 21 8 0 -1.904340 2.211536 0.077297 22 8 0 -1.891828 -2.213413 0.095527 23 8 0 -2.053357 -0.001594 0.305335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185063 0.8786796 0.6757507 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 470.3657928097 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999389 -0.026062 0.001012 -0.023256 Ang= -4.01 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) = -0.500255529062E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 0.002343153 -0.001206619 0.000138721 2 6 0.001420850 0.001855102 -0.000352907 3 6 0.004798936 0.004074252 -0.005037683 4 6 -0.006143449 -0.000230711 0.002407863 5 6 -0.003480997 -0.003485326 0.003770365 6 6 0.000124165 -0.001912094 -0.004828405 7 1 -0.000147041 0.001215309 0.000960159 8 1 0.002025493 0.000258165 0.000978288 9 1 0.000168458 0.000485433 0.000186385 10 1 0.000316715 -0.000290185 0.000669865 11 1 0.000049837 -0.000461178 0.000021491 12 1 -0.001144364 0.000491525 0.000017099 13 1 -0.000459426 -0.000295962 -0.000901599 14 1 0.000307956 -0.000538468 0.000583236 15 6 0.001369176 0.000067871 0.000437983 16 1 0.000074285 0.000578046 -0.000323221 17 6 0.002168755 -0.001083751 0.001477748 18 1 0.000069411 -0.000150708 0.000250516 19 6 0.000495757 -0.000615490 -0.003781861 20 6 0.001106803 0.000130347 -0.001311983 21 8 -0.001767361 -0.003871573 0.000031350 22 8 -0.001958598 0.006098694 0.001716920 23 8 -0.001738517 -0.001112677 0.002889673 ------------------------------------------------------------------- Cartesian Forces: Max 0.006143449 RMS 0.002091940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008514865 RMS 0.001224518 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 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05937 0.00182 0.00201 0.01230 0.01345 Eigenvalues --- 0.01726 0.01916 0.02172 0.02656 0.02924 Eigenvalues --- 0.03155 0.03501 0.03540 0.03704 0.04056 Eigenvalues --- 0.04476 0.04698 0.05039 0.05474 0.06158 Eigenvalues --- 0.06556 0.06991 0.07300 0.07392 0.08302 Eigenvalues --- 0.08589 0.08887 0.09222 0.09593 0.10070 Eigenvalues --- 0.11039 0.12253 0.13201 0.13992 0.15600 Eigenvalues --- 0.15964 0.17638 0.19063 0.19740 0.24874 Eigenvalues --- 0.25393 0.26177 0.27471 0.29714 0.31433 Eigenvalues --- 0.35147 0.35605 0.35642 0.36104 0.36140 Eigenvalues --- 0.36185 0.36193 0.36387 0.36537 0.36660 Eigenvalues --- 0.36781 0.38222 0.38324 0.44198 0.49470 Eigenvalues --- 0.57889 0.88110 0.930981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D89 D75 D32 1 0.47668 0.44287 -0.23184 0.17182 -0.16911 D80 D90 D19 D31 D53 1 0.15815 -0.15739 0.15592 -0.15289 0.15027 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00370 0.01268 0.00233 -0.05937 2 R2 0.02607 -0.00160 0.00078 0.00182 3 R3 -0.01575 0.00213 -0.00111 0.00201 4 R4 -0.01342 0.00542 -0.00039 0.01230 5 R5 -0.00341 0.00029 0.00019 0.01345 6 R6 -0.00710 0.00821 0.00024 0.01726 7 R7 -0.01385 0.00089 0.00092 0.01916 8 R8 0.06470 -0.07053 -0.00022 0.02172 9 R9 -0.00847 -0.00029 -0.00061 0.02656 10 R10 -0.25680 0.44287 -0.00023 0.02924 11 R11 -0.04086 0.09889 0.00068 0.03155 12 R12 -0.00801 0.00593 0.00090 0.03501 13 R13 0.06403 -0.08231 -0.00097 0.03540 14 R14 -0.00789 0.00356 0.00009 0.03704 15 R15 -0.00840 -0.00023 0.00015 0.04056 16 R16 -0.31607 0.47668 0.00048 0.04476 17 R17 0.22095 -0.10698 0.00012 0.04698 18 R18 -0.00528 -0.00074 0.00001 0.05039 19 R19 0.00548 -0.07471 0.00029 0.05474 20 R20 0.01655 0.03642 0.00060 0.06158 21 R21 -0.00520 -0.00433 -0.00041 0.06556 22 R22 0.01517 0.03487 -0.00023 0.06991 23 R23 0.01530 0.01494 -0.00025 0.07300 24 R24 -0.00291 0.03352 0.00042 0.07392 25 R25 0.01512 0.01543 -0.00033 0.08302 26 R26 0.00353 0.03033 -0.00040 0.08589 27 A1 -0.01010 0.01655 -0.00059 0.08887 28 A2 -0.00066 -0.00585 -0.00080 0.09222 29 A3 -0.00075 0.00066 0.00078 0.09593 30 A4 -0.00890 0.00233 -0.00039 0.10070 31 A5 0.00946 -0.00498 -0.00004 0.11039 32 A6 0.01215 -0.01055 0.00006 0.12253 33 A7 -0.03646 0.02418 0.00015 0.13201 34 A8 0.03843 -0.00473 0.00002 0.13992 35 A9 -0.00543 -0.01178 0.00035 0.15600 36 A10 -0.02586 -0.00828 0.00013 0.15964 37 A11 0.02957 -0.01744 0.00020 0.17638 38 A12 0.00220 0.01709 -0.00174 0.19063 39 A13 -0.03628 0.03754 0.00010 0.19740 40 A14 -0.01035 0.00678 0.00030 0.24874 41 A15 0.05572 -0.06557 -0.00091 0.25393 42 A16 -0.02014 0.01608 0.00026 0.26177 43 A17 0.10378 -0.06407 -0.00020 0.27471 44 A18 -0.00007 -0.01522 -0.00075 0.29714 45 A19 -0.02626 0.02082 0.00121 0.31433 46 A20 0.00943 0.00805 -0.00015 0.35147 47 A21 0.01903 -0.03089 -0.00012 0.35605 48 A22 -0.02792 0.01774 0.00066 0.35642 49 A23 0.01646 -0.02858 -0.00095 0.36104 50 A24 0.01360 0.00969 0.00079 0.36140 51 A25 -0.03822 0.04053 -0.00005 0.36185 52 A26 -0.01104 0.00321 0.00007 0.36193 53 A27 0.03621 -0.05153 -0.00300 0.36387 54 A28 -0.01552 0.01225 0.00235 0.36537 55 A29 0.09073 -0.06734 -0.00167 0.36660 56 A30 0.03458 -0.02085 -0.00124 0.36781 57 A31 -0.03787 0.09230 0.00120 0.38222 58 A32 0.09231 -0.07280 -0.00003 0.38324 59 A33 -0.00739 -0.00059 -0.00102 0.44198 60 A34 0.08625 -0.06927 0.00530 0.49470 61 A35 -0.05005 0.04084 -0.01021 0.57889 62 A36 -0.02126 0.00542 0.00188 0.88110 63 A37 -0.01461 0.02445 0.00901 0.93098 64 A38 0.02290 -0.02127 0.000001000.00000 65 A39 0.07040 -0.07191 0.000001000.00000 66 A40 0.07430 -0.04822 0.000001000.00000 67 A41 -0.05299 0.04255 0.000001000.00000 68 A42 -0.00290 0.01412 0.000001000.00000 69 A43 -0.02577 0.01268 0.000001000.00000 70 A44 -0.02921 0.01074 0.000001000.00000 71 A45 0.01841 -0.01536 0.000001000.00000 72 A46 0.01078 0.00570 0.000001000.00000 73 A47 -0.09125 0.05291 0.000001000.00000 74 A48 0.01929 -0.02105 0.000001000.00000 75 A49 0.08231 -0.00043 0.000001000.00000 76 A50 -0.02708 0.01490 0.000001000.00000 77 A51 0.02295 -0.02114 0.000001000.00000 78 A52 0.00424 0.00575 0.000001000.00000 79 A53 -0.02105 -0.00103 0.000001000.00000 80 D1 0.01340 -0.01780 0.000001000.00000 81 D2 -0.01805 -0.01426 0.000001000.00000 82 D3 0.00302 -0.00309 0.000001000.00000 83 D4 -0.00488 -0.00825 0.000001000.00000 84 D5 -0.03633 -0.00471 0.000001000.00000 85 D6 -0.01525 0.00646 0.000001000.00000 86 D7 0.00898 -0.02400 0.000001000.00000 87 D8 -0.02247 -0.02047 0.000001000.00000 88 D9 -0.00139 -0.00929 0.000001000.00000 89 D10 0.13272 -0.12348 0.000001000.00000 90 D11 -0.04236 0.02741 0.000001000.00000 91 D12 0.01342 -0.02316 0.000001000.00000 92 D13 0.14599 -0.12802 0.000001000.00000 93 D14 -0.02909 0.02287 0.000001000.00000 94 D15 0.02669 -0.02770 0.000001000.00000 95 D16 0.13162 -0.11425 0.000001000.00000 96 D17 -0.04346 0.03664 0.000001000.00000 97 D18 0.01233 -0.01394 0.000001000.00000 98 D19 -0.18314 0.15592 0.000001000.00000 99 D20 -0.00959 -0.00048 0.000001000.00000 100 D21 -0.03685 0.05092 0.000001000.00000 101 D22 -0.18575 0.15016 0.000001000.00000 102 D23 -0.01221 -0.00624 0.000001000.00000 103 D24 -0.03947 0.04515 0.000001000.00000 104 D25 -0.19189 0.14403 0.000001000.00000 105 D26 -0.01834 -0.01237 0.000001000.00000 106 D27 -0.04560 0.03903 0.000001000.00000 107 D28 0.04009 0.01712 0.000001000.00000 108 D29 0.00230 0.03895 0.000001000.00000 109 D30 0.02561 0.02385 0.000001000.00000 110 D31 0.21407 -0.15289 0.000001000.00000 111 D32 0.23019 -0.16911 0.000001000.00000 112 D33 0.03526 0.00824 0.000001000.00000 113 D34 0.05139 -0.00798 0.000001000.00000 114 D35 0.09426 -0.04541 0.000001000.00000 115 D36 0.11039 -0.06162 0.000001000.00000 116 D37 0.02174 -0.03620 0.000001000.00000 117 D38 0.00174 -0.02037 0.000001000.00000 118 D39 0.01843 -0.02192 0.000001000.00000 119 D40 0.01764 -0.02312 0.000001000.00000 120 D41 -0.00236 -0.00729 0.000001000.00000 121 D42 0.01433 -0.00884 0.000001000.00000 122 D43 0.01797 -0.02181 0.000001000.00000 123 D44 -0.00204 -0.00598 0.000001000.00000 124 D45 0.01466 -0.00753 0.000001000.00000 125 D46 -0.05300 -0.00033 0.000001000.00000 126 D47 -0.03951 -0.00559 0.000001000.00000 127 D48 -0.06808 0.01183 0.000001000.00000 128 D49 -0.05460 0.00657 0.000001000.00000 129 D50 -0.11405 0.14046 0.000001000.00000 130 D51 0.06928 -0.01652 0.000001000.00000 131 D52 -0.02403 0.04697 0.000001000.00000 132 D53 -0.12791 0.15027 0.000001000.00000 133 D54 0.05542 -0.00671 0.000001000.00000 134 D55 -0.03788 0.05678 0.000001000.00000 135 D56 0.00520 -0.00359 0.000001000.00000 136 D57 -0.01884 0.00903 0.000001000.00000 137 D58 -0.02759 0.00620 0.000001000.00000 138 D59 0.01815 -0.02195 0.000001000.00000 139 D60 -0.00590 -0.00932 0.000001000.00000 140 D61 -0.01464 -0.01215 0.000001000.00000 141 D62 0.01227 -0.01896 0.000001000.00000 142 D63 -0.01177 -0.00634 0.000001000.00000 143 D64 -0.02051 -0.00917 0.000001000.00000 144 D65 -0.05865 0.01867 0.000001000.00000 145 D66 -0.03002 0.00339 0.000001000.00000 146 D67 -0.03143 -0.00311 0.000001000.00000 147 D68 -0.01342 0.01116 0.000001000.00000 148 D69 -0.10035 0.10383 0.000001000.00000 149 D70 0.07804 -0.04575 0.000001000.00000 150 D71 0.07972 -0.06692 0.000001000.00000 151 D72 -0.00722 0.02575 0.000001000.00000 152 D73 0.17117 -0.12383 0.000001000.00000 153 D74 -0.10134 0.07915 0.000001000.00000 154 D75 -0.18827 0.17182 0.000001000.00000 155 D76 -0.00989 0.02224 0.000001000.00000 156 D77 -0.04635 0.03214 0.000001000.00000 157 D78 -0.03721 -0.00892 0.000001000.00000 158 D79 -0.13622 0.13405 0.000001000.00000 159 D80 -0.20193 0.15815 0.000001000.00000 160 D81 -0.19279 0.11709 0.000001000.00000 161 D82 0.04104 -0.01250 0.000001000.00000 162 D83 -0.02468 0.01160 0.000001000.00000 163 D84 -0.01554 -0.02946 0.000001000.00000 164 D85 0.08576 -0.12029 0.000001000.00000 165 D86 0.08485 -0.04584 0.000001000.00000 166 D87 0.03300 -0.08257 0.000001000.00000 167 D88 0.03209 -0.00812 0.000001000.00000 168 D89 0.20877 -0.23184 0.000001000.00000 169 D90 0.20787 -0.15739 0.000001000.00000 170 D91 -0.04259 -0.01075 0.000001000.00000 171 D92 -0.04384 0.04806 0.000001000.00000 172 D93 0.10465 -0.03137 0.000001000.00000 173 D94 0.03624 0.02473 0.000001000.00000 174 D95 0.04309 -0.00750 0.000001000.00000 RFO step: Lambda0=9.113765732D-05 Lambda=-1.18383749D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04226436 RMS(Int)= 0.00080484 Iteration 2 RMS(Cart)= 0.00103396 RMS(Int)= 0.00031365 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00031365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88270 -0.00312 0.00000 -0.01456 -0.01449 2.86821 R2 2.82138 -0.00320 0.00000 -0.01060 -0.01052 2.81087 R3 2.12994 -0.00079 0.00000 -0.00371 -0.00371 2.12623 R4 2.12388 -0.00017 0.00000 0.00118 0.00118 2.12506 R5 2.81870 -0.00268 0.00000 -0.00824 -0.00821 2.81049 R6 2.12520 -0.00043 0.00000 -0.00055 -0.00007 2.12513 R7 2.13030 -0.00036 0.00000 -0.00319 -0.00319 2.12711 R8 2.64552 -0.00851 0.00000 -0.03014 -0.03010 2.61543 R9 2.08479 -0.00107 0.00000 -0.00386 -0.00386 2.08093 R10 4.11872 0.00049 0.00000 0.00346 0.00315 4.12187 R11 2.64935 -0.00397 0.00000 -0.01725 -0.01724 2.63211 R12 2.07999 -0.00123 0.00000 -0.00494 -0.00494 2.07505 R13 2.63643 -0.00423 0.00000 -0.00390 -0.00393 2.63250 R14 2.07821 -0.00044 0.00000 -0.00049 -0.00049 2.07773 R15 2.08386 -0.00043 0.00000 -0.00044 -0.00044 2.08342 R16 4.12020 0.00083 0.00000 -0.00674 -0.00689 4.11331 R17 4.65462 -0.00082 0.00000 -0.05564 -0.05530 4.59933 R18 2.06524 -0.00032 0.00000 -0.00225 -0.00225 2.06298 R19 2.66039 -0.00046 0.00000 0.00204 0.00202 2.66241 R20 2.81154 0.00097 0.00000 -0.00430 -0.00453 2.80701 R21 2.06414 -0.00001 0.00000 0.00135 0.00135 2.06550 R22 2.80764 0.00244 0.00000 0.00657 0.00645 2.81409 R23 2.30176 0.00658 0.00000 0.00820 0.00820 2.30996 R24 2.65787 0.00364 0.00000 0.00750 0.00737 2.66524 R25 2.30315 0.00417 0.00000 0.00342 0.00342 2.30657 R26 2.66012 0.00278 0.00000 0.00474 0.00477 2.66488 A1 1.98365 -0.00049 0.00000 -0.00735 -0.00760 1.97605 A2 1.90329 -0.00030 0.00000 0.00489 0.00519 1.90849 A3 1.92327 0.00033 0.00000 -0.00366 -0.00378 1.91948 A4 1.87250 0.00029 0.00000 0.01102 0.01110 1.88360 A5 1.92113 0.00017 0.00000 0.00454 0.00458 1.92571 A6 1.85478 0.00002 0.00000 -0.00921 -0.00926 1.84551 A7 1.97904 0.00015 0.00000 0.00756 0.00738 1.98642 A8 1.92116 0.00047 0.00000 -0.00033 -0.00041 1.92075 A9 1.90457 -0.00040 0.00000 -0.00091 -0.00088 1.90369 A10 1.94126 -0.00049 0.00000 -0.03329 -0.03348 1.90778 A11 1.86581 0.00006 0.00000 0.00796 0.00805 1.87386 A12 1.84603 0.00020 0.00000 0.02091 0.02104 1.86707 A13 2.08637 -0.00014 0.00000 0.00562 0.00578 2.09214 A14 2.02338 0.00011 0.00000 0.00207 0.00157 2.02495 A15 1.74528 0.00036 0.00000 0.00147 0.00098 1.74626 A16 2.09652 0.00009 0.00000 0.00982 0.00923 2.10575 A17 1.61920 0.00025 0.00000 -0.00801 -0.00808 1.61112 A18 1.71745 -0.00078 0.00000 -0.03555 -0.03505 1.68240 A19 2.06338 0.00088 0.00000 -0.00313 -0.00311 2.06027 A20 2.10737 -0.00053 0.00000 0.00092 0.00091 2.10828 A21 2.09919 -0.00029 0.00000 0.00328 0.00322 2.10241 A22 2.05774 0.00068 0.00000 0.00841 0.00799 2.06573 A23 2.10068 -0.00047 0.00000 -0.00043 -0.00079 2.09990 A24 2.10740 -0.00008 0.00000 0.00058 0.00026 2.10766 A25 2.09285 -0.00080 0.00000 0.00222 0.00253 2.09537 A26 2.01603 0.00032 0.00000 0.00886 0.00853 2.02456 A27 1.74568 0.00077 0.00000 -0.03324 -0.03405 1.71163 A28 2.10392 0.00061 0.00000 -0.00365 -0.00374 2.10017 A29 1.60997 -0.00031 0.00000 0.02237 0.02245 1.63243 A30 1.71090 -0.00076 0.00000 -0.00927 -0.00865 1.70224 A31 1.82703 0.00106 0.00000 0.03775 0.03755 1.86458 A32 1.54997 0.00024 0.00000 0.00795 0.00843 1.55840 A33 1.87386 -0.00055 0.00000 -0.00550 -0.00620 1.86766 A34 1.74752 -0.00013 0.00000 -0.01878 -0.01887 1.72865 A35 2.20858 -0.00034 0.00000 -0.00873 -0.00885 2.19973 A36 2.09775 -0.00013 0.00000 0.01147 0.01153 2.10928 A37 1.86519 0.00065 0.00000 0.00471 0.00481 1.87001 A38 1.87720 -0.00106 0.00000 0.00169 0.00053 1.87773 A39 1.55748 0.00085 0.00000 0.00175 0.00260 1.56008 A40 1.72059 -0.00042 0.00000 0.03698 0.03699 1.75758 A41 2.20479 -0.00060 0.00000 -0.00859 -0.00883 2.19596 A42 1.86724 0.00112 0.00000 -0.00073 -0.00067 1.86657 A43 2.10634 -0.00030 0.00000 -0.00914 -0.00967 2.09667 A44 2.35395 0.00010 0.00000 0.00016 0.00000 2.35395 A45 1.90502 -0.00148 0.00000 -0.00402 -0.00423 1.90079 A46 2.02407 0.00140 0.00000 0.00331 0.00312 2.02719 A47 1.61584 -0.00076 0.00000 -0.00623 -0.00707 1.60876 A48 1.55833 0.00034 0.00000 0.06771 0.06808 1.62641 A49 1.54522 0.00032 0.00000 -0.04545 -0.04526 1.49996 A50 2.35411 -0.00019 0.00000 -0.00001 -0.00051 2.35360 A51 1.90407 -0.00031 0.00000 -0.00187 -0.00211 1.90196 A52 2.02492 0.00050 0.00000 0.00143 0.00160 2.02651 A53 1.88116 0.00007 0.00000 0.00222 0.00248 1.88364 D1 0.02544 -0.00004 0.00000 0.02063 0.02066 0.04610 D2 2.21257 -0.00022 0.00000 -0.01804 -0.01833 2.19425 D3 -2.05203 0.00006 0.00000 0.00640 0.00632 -2.04571 D4 2.11345 -0.00021 0.00000 0.03328 0.03344 2.14689 D5 -1.98260 -0.00038 0.00000 -0.00539 -0.00554 -1.98814 D6 0.03598 -0.00010 0.00000 0.01905 0.01910 0.05508 D7 -2.14017 -0.00016 0.00000 0.02293 0.02313 -2.11704 D8 0.04696 -0.00033 0.00000 -0.01574 -0.01585 0.03111 D9 2.06554 -0.00005 0.00000 0.00871 0.00879 2.07433 D10 0.55813 -0.00084 0.00000 -0.02852 -0.02839 0.52973 D11 -2.97539 -0.00036 0.00000 -0.00958 -0.00915 -2.98453 D12 -1.16074 -0.00073 0.00000 -0.03537 -0.03484 -1.19559 D13 -1.54729 -0.00036 0.00000 -0.03774 -0.03786 -1.58516 D14 1.20238 0.00012 0.00000 -0.01880 -0.01862 1.18376 D15 3.01702 -0.00025 0.00000 -0.04458 -0.04431 2.97271 D16 2.72489 -0.00063 0.00000 -0.03524 -0.03543 2.68946 D17 -0.80862 -0.00016 0.00000 -0.01630 -0.01618 -0.82480 D18 1.00602 -0.00052 0.00000 -0.04209 -0.04188 0.96415 D19 -0.59077 0.00015 0.00000 -0.00332 -0.00327 -0.59404 D20 2.96125 -0.00004 0.00000 -0.04996 -0.05006 2.91119 D21 1.13704 0.00063 0.00000 -0.01039 -0.01069 1.12635 D22 -2.76709 -0.00020 0.00000 0.01775 0.01783 -2.74926 D23 0.78493 -0.00038 0.00000 -0.02889 -0.02895 0.75598 D24 -1.03928 0.00028 0.00000 0.01068 0.01041 -1.02887 D25 1.50883 -0.00022 0.00000 0.00551 0.00572 1.51455 D26 -1.22234 -0.00041 0.00000 -0.04113 -0.04106 -1.26340 D27 -3.04655 0.00026 0.00000 -0.00156 -0.00170 -3.04825 D28 -1.43607 -0.00013 0.00000 -0.01159 -0.01131 -1.44738 D29 0.77246 0.00005 0.00000 -0.02670 -0.02626 0.74620 D30 2.79196 -0.00002 0.00000 -0.02208 -0.02205 2.76991 D31 0.59874 -0.00009 0.00000 -0.02076 -0.02077 0.57797 D32 -2.71649 0.00023 0.00000 -0.01350 -0.01375 -2.73024 D33 -2.97063 0.00011 0.00000 0.02597 0.02635 -2.94427 D34 -0.00268 0.00042 0.00000 0.03324 0.03337 0.03070 D35 -1.20128 -0.00063 0.00000 -0.01874 -0.01812 -1.21940 D36 1.76667 -0.00032 0.00000 -0.01147 -0.01110 1.75557 D37 2.94737 0.00021 0.00000 0.06603 0.06593 3.01330 D38 -1.09950 -0.00019 0.00000 0.05851 0.05830 -1.04121 D39 0.84457 0.00030 0.00000 0.05431 0.05417 0.89874 D40 -1.23012 0.00018 0.00000 0.07017 0.07014 -1.15997 D41 1.00620 -0.00021 0.00000 0.06265 0.06251 1.06871 D42 2.95027 0.00028 0.00000 0.05845 0.05838 3.00865 D43 0.88173 0.00022 0.00000 0.07342 0.07352 0.95525 D44 3.11804 -0.00018 0.00000 0.06590 0.06589 -3.09925 D45 -1.22107 0.00031 0.00000 0.06170 0.06176 -1.15931 D46 0.01030 -0.00008 0.00000 0.01744 0.01743 0.02773 D47 2.95424 0.00060 0.00000 0.06566 0.06546 3.01970 D48 -2.95849 -0.00037 0.00000 0.01044 0.01067 -2.94782 D49 -0.01456 0.00031 0.00000 0.05867 0.05870 0.04414 D50 -0.60112 0.00030 0.00000 0.00426 0.00433 -0.59679 D51 2.95229 -0.00011 0.00000 -0.01855 -0.01859 2.93370 D52 1.19502 0.00088 0.00000 -0.02073 -0.02149 1.17352 D53 2.73893 -0.00033 0.00000 -0.04404 -0.04380 2.69513 D54 0.00915 -0.00074 0.00000 -0.06685 -0.06672 -0.05758 D55 -1.74812 0.00024 0.00000 -0.06904 -0.06962 -1.81775 D56 1.03937 0.00029 0.00000 0.07477 0.07476 1.11413 D57 -3.00791 -0.00027 0.00000 0.06662 0.06642 -2.94149 D58 -0.89713 -0.00046 0.00000 0.06041 0.06029 -0.83684 D59 -1.07091 0.00106 0.00000 0.07239 0.07258 -0.99833 D60 1.16499 0.00051 0.00000 0.06424 0.06424 1.22923 D61 -3.00741 0.00032 0.00000 0.05804 0.05811 -2.94930 D62 3.09559 0.00061 0.00000 0.07310 0.07335 -3.11425 D63 -0.95169 0.00005 0.00000 0.06496 0.06501 -0.88668 D64 1.15909 -0.00014 0.00000 0.05875 0.05888 1.21797 D65 -0.11206 0.00010 0.00000 0.04796 0.04843 -0.06363 D66 -2.46646 0.00029 0.00000 0.04468 0.04398 -2.42248 D67 1.79125 -0.00019 0.00000 0.04439 0.04535 1.83660 D68 0.03437 0.00018 0.00000 -0.06685 -0.06673 -0.03237 D69 -1.75340 0.00021 0.00000 -0.06639 -0.06635 -1.81974 D70 1.86849 -0.00026 0.00000 -0.02493 -0.02513 1.84336 D71 1.81120 -0.00011 0.00000 -0.06492 -0.06477 1.74644 D72 0.02344 -0.00008 0.00000 -0.06447 -0.06438 -0.04094 D73 -2.63786 -0.00055 0.00000 -0.02301 -0.02317 -2.66103 D74 -1.82783 0.00028 0.00000 -0.04542 -0.04498 -1.87281 D75 2.66759 0.00030 0.00000 -0.04497 -0.04459 2.62300 D76 0.00629 -0.00017 0.00000 -0.00351 -0.00338 0.00291 D77 1.23799 -0.00005 0.00000 0.05164 0.05197 1.28997 D78 -1.91938 0.00018 0.00000 0.01254 0.01312 -1.90626 D79 -2.01039 0.00007 0.00000 -0.03855 -0.03830 -2.04870 D80 -0.41233 -0.00023 0.00000 0.05092 0.05094 -0.36139 D81 2.71348 0.00000 0.00000 0.01181 0.01209 2.72557 D82 1.59075 -0.00020 0.00000 -0.04982 -0.05002 1.54073 D83 -3.09437 -0.00050 0.00000 0.03965 0.03922 -3.05515 D84 0.03144 -0.00026 0.00000 0.00054 0.00037 0.03181 D85 -1.21961 -0.00098 0.00000 0.05935 0.05876 -1.16085 D86 1.90235 -0.00042 0.00000 0.02145 0.02048 1.92284 D87 3.11908 0.00001 0.00000 0.04340 0.04370 -3.12040 D88 -0.04214 0.00058 0.00000 0.00550 0.00543 -0.03671 D89 0.42514 -0.00029 0.00000 0.08204 0.08203 0.50717 D90 -2.73608 0.00027 0.00000 0.04414 0.04375 -2.69233 D91 0.06172 -0.00077 0.00000 -0.00510 -0.00513 0.05659 D92 -3.09534 -0.00034 0.00000 -0.03500 -0.03537 -3.13071 D93 -1.66736 0.00131 0.00000 0.02508 0.02591 -1.64145 D94 -0.05775 0.00062 0.00000 0.00281 0.00294 -0.05481 D95 3.07140 0.00080 0.00000 -0.02803 -0.02774 3.04366 Item Value Threshold Converged? Maximum Force 0.008515 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.208419 0.001800 NO RMS Displacement 0.042417 0.001200 NO Predicted change in Energy=-6.591132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142481 0.800543 -0.169631 2 6 0 -1.154123 -0.716598 -0.212516 3 6 0 0.161545 -1.336246 0.098863 4 6 0 1.330270 -0.702508 -0.285821 5 6 0 1.347689 0.690210 -0.294587 6 6 0 0.202255 1.368844 0.115359 7 1 0 0.150088 -2.418758 0.300443 8 1 0 -1.930451 -1.116400 0.496098 9 1 0 -1.447835 -1.053124 -1.245714 10 1 0 -1.485681 1.204167 -1.162238 11 1 0 -1.890470 1.169335 0.584742 12 1 0 2.259005 -1.271692 -0.424525 13 1 0 2.285705 1.232325 -0.481948 14 1 0 0.237273 2.453547 0.309514 15 6 0 0.398136 -0.705325 2.173376 16 1 0 1.283717 -1.338976 2.250866 17 6 0 0.383879 0.703476 2.179865 18 1 0 1.255922 1.351453 2.299633 19 6 0 -0.938318 1.121681 2.722524 20 6 0 -0.912102 -1.158913 2.706262 21 8 0 -1.399568 -2.242730 2.984729 22 8 0 -1.485848 2.195124 2.927807 23 8 0 -1.709324 -0.029677 2.985398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517791 0.000000 3 C 2.517626 1.487247 0.000000 4 C 2.896059 2.485513 1.384024 0.000000 5 C 2.495743 2.871394 2.380812 1.392855 0.000000 6 C 1.487448 2.509249 2.705447 2.392459 1.393061 7 H 3.500801 2.204868 1.101181 2.163804 3.384375 8 H 2.176870 1.124572 2.140695 3.378610 3.825601 9 H 2.165012 1.125618 2.116164 2.960099 3.429112 10 H 1.125152 2.168234 3.279852 3.511851 3.007483 11 H 1.124532 2.175907 3.274872 3.825551 3.389462 12 H 3.991145 3.464465 2.162739 1.098070 2.167127 13 H 3.469357 3.962740 3.383335 2.166772 1.099485 14 H 2.205839 3.501188 3.796399 3.392602 2.169635 15 C 3.182895 2.846421 2.181202 2.629930 2.989985 16 H 4.040147 3.521174 2.427014 2.615729 3.255920 17 C 2.803449 3.178922 2.922408 2.991998 2.655563 18 H 3.486130 4.049202 3.642084 3.302856 2.678738 19 C 2.917082 3.469913 3.759615 4.186203 3.809849 20 C 3.487592 2.962006 2.825367 3.766842 4.187004 21 O 4.390625 3.551296 3.403970 4.529989 5.186856 22 O 3.414217 4.295322 4.815331 5.162771 4.547254 23 O 3.311311 3.317644 3.679587 4.515828 4.541130 6 7 8 9 10 6 C 0.000000 7 H 3.792481 0.000000 8 H 3.296944 2.462328 0.000000 9 H 3.231291 2.609390 1.808544 0.000000 10 H 2.123323 4.235654 2.886681 2.259151 0.000000 11 H 2.153978 4.137526 2.287803 2.913043 1.793602 12 H 3.390298 2.507763 4.292226 3.802997 4.549371 13 H 2.171676 4.301559 4.924333 4.443640 3.832355 14 H 1.102499 4.873094 4.180714 4.189876 2.587581 15 C 2.928477 2.550541 2.899062 3.901121 4.280332 16 H 3.614172 2.501038 3.668737 4.446252 5.078033 17 C 2.176669 3.651743 3.391629 4.263263 3.862072 18 H 2.425195 4.408415 4.415429 5.065745 4.418442 19 C 2.856450 4.425586 3.309125 4.553712 3.924001 20 C 3.787364 2.916063 2.433859 3.989526 4.569292 21 O 4.882887 3.104483 2.782758 4.394786 5.393130 22 O 3.382647 5.555830 4.132442 5.288747 4.208380 23 O 3.721172 4.046493 2.725157 4.360978 4.333044 11 12 13 14 15 11 H 0.000000 12 H 4.918880 0.000000 13 H 4.310711 2.504817 0.000000 14 H 2.500448 4.301583 2.512741 0.000000 15 C 3.357949 3.245412 3.790534 3.671285 0.000000 16 H 4.375278 2.848408 3.883792 4.387155 1.091684 17 C 2.816754 3.768319 3.313891 2.565630 1.408888 18 H 3.588008 3.912557 2.968474 2.492556 2.232056 19 C 2.340721 5.084783 4.547000 2.996415 2.329296 20 C 3.298301 4.457631 5.109665 4.485012 1.485407 21 O 4.200370 5.094221 6.138004 5.647216 2.500729 22 O 2.589578 6.105806 5.174749 3.145058 3.539939 23 O 2.689534 5.377528 5.438326 4.137149 2.357385 16 17 18 19 20 16 H 0.000000 17 C 2.233016 0.000000 18 H 2.691014 1.093013 0.000000 19 C 3.348841 1.489154 2.246402 0.000000 20 C 2.249763 2.329196 3.341798 2.280802 0.000000 21 O 2.924952 3.536752 4.520966 3.405989 1.220584 22 O 4.540772 2.506055 2.936612 1.222380 3.409961 23 O 3.348446 2.359639 3.342226 1.410382 1.410196 21 22 23 21 O 0.000000 22 O 4.439057 0.000000 23 O 2.234625 2.236739 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 0.964919 -0.815351 1.394894 2 6 0 0.958017 0.700649 1.468274 3 6 0 1.343976 1.365242 0.194989 4 6 0 2.285457 0.777235 -0.631681 5 6 0 2.336639 -0.613829 -0.680319 6 6 0 1.418039 -1.336639 0.077532 7 1 0 1.137650 2.445073 0.131800 8 1 0 -0.056733 1.066668 1.786041 9 1 0 1.689283 1.034094 2.256361 10 1 0 1.654557 -1.223650 2.184614 11 1 0 -0.055598 -1.216718 1.643940 12 1 0 2.863125 1.380762 -1.344292 13 1 0 2.988650 -1.120134 -1.406545 14 1 0 1.295864 -2.420794 -0.081167 15 6 0 -0.305088 0.727668 -1.082402 16 1 0 0.062972 1.392420 -1.866244 17 6 0 -0.282748 -0.680731 -1.112003 18 1 0 0.074044 -1.297538 -1.940813 19 6 0 -1.411988 -1.150705 -0.262580 20 6 0 -1.441603 1.129397 -0.214426 21 8 0 -1.956310 2.192685 0.092690 22 8 0 -1.840410 -2.244822 0.074430 23 8 0 -2.059222 -0.030088 0.298209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234007 0.8796254 0.6742164 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 470.7266491389 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 -0.020988 0.002119 -0.011393 Ang= -2.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496671707153E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001318824 0.001662227 0.000057697 2 6 -0.002380533 -0.003028985 0.001055430 3 6 -0.005182953 -0.006318104 0.001438316 4 6 0.005841962 -0.002316166 -0.002626411 5 6 0.000371038 0.008738933 -0.000719221 6 6 0.001171420 0.001853647 -0.001230922 7 1 -0.000362529 -0.001243488 -0.000542894 8 1 -0.001179808 0.000368592 -0.000928762 9 1 -0.000500330 -0.000640088 0.000071532 10 1 0.000683347 0.000184815 -0.000908802 11 1 -0.000503527 0.000345990 -0.000650243 12 1 0.001436811 -0.000511625 -0.000537940 13 1 0.000406149 0.000312289 0.001232938 14 1 -0.000201883 -0.000093015 -0.000284672 15 6 0.000843578 0.003316617 -0.000118148 16 1 0.000148564 -0.000537071 0.000225946 17 6 0.002590384 -0.001416914 0.005685026 18 1 -0.000043833 0.000029944 -0.001048853 19 6 -0.003975889 0.002326602 -0.005579779 20 6 -0.000068449 -0.000194672 0.003752517 21 8 -0.000764320 0.000174526 -0.002182051 22 8 0.002597553 -0.003814418 0.001666916 23 8 0.000392074 0.000800364 0.002172382 ------------------------------------------------------------------- Cartesian Forces: Max 0.008738933 RMS 0.002366434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008669904 RMS 0.001175772 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 13 14 15 19 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 --- -0.05548 0.00036 0.00386 0.01291 0.01599 Eigenvalues --- 0.01731 0.01884 0.02167 0.02716 0.02912 Eigenvalues --- 0.03125 0.03507 0.03547 0.03677 0.04061 Eigenvalues --- 0.04522 0.04730 0.05038 0.05414 0.06196 Eigenvalues --- 0.06613 0.06975 0.07384 0.07408 0.08296 Eigenvalues --- 0.08547 0.08781 0.09285 0.09589 0.10104 Eigenvalues --- 0.11133 0.12293 0.13077 0.14119 0.15709 Eigenvalues --- 0.16035 0.17612 0.19053 0.19697 0.24835 Eigenvalues --- 0.25311 0.26207 0.27506 0.29745 0.31442 Eigenvalues --- 0.35146 0.35605 0.35647 0.36104 0.36151 Eigenvalues --- 0.36186 0.36193 0.36425 0.36623 0.36765 Eigenvalues --- 0.36983 0.38213 0.38382 0.44286 0.49473 Eigenvalues --- 0.58793 0.88162 0.932181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D89 D80 D32 1 0.47365 0.44044 -0.21574 0.18129 -0.17471 D75 D31 D13 D90 D10 1 0.16772 -0.15861 -0.15396 -0.15206 -0.14669 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00449 0.00984 0.00227 -0.05548 2 R2 0.02600 -0.00112 -0.00058 0.00036 3 R3 -0.01542 0.00159 -0.00083 0.00386 4 R4 -0.01341 0.00602 -0.00045 0.01291 5 R5 -0.00257 0.00136 0.00225 0.01599 6 R6 -0.00796 0.00851 -0.00083 0.01731 7 R7 -0.01355 0.00085 0.00080 0.01884 8 R8 0.06641 -0.07577 0.00033 0.02167 9 R9 -0.00816 -0.00122 0.00227 0.02716 10 R10 -0.25540 0.44044 -0.00073 0.02912 11 R11 -0.03943 0.09238 -0.00017 0.03125 12 R12 -0.00764 0.00461 0.00116 0.03507 13 R13 0.06427 -0.07696 -0.00048 0.03547 14 R14 -0.00782 0.00371 0.00071 0.03677 15 R15 -0.00832 0.00042 -0.00077 0.04061 16 R16 -0.31521 0.47365 0.00007 0.04522 17 R17 0.22562 -0.08305 -0.00076 0.04730 18 R18 -0.00509 -0.00117 -0.00005 0.05038 19 R19 0.00591 -0.07134 0.00058 0.05414 20 R20 0.01623 0.03406 -0.00087 0.06196 21 R21 -0.00526 -0.00383 0.00074 0.06613 22 R22 0.01528 0.03447 0.00003 0.06975 23 R23 0.01471 0.01535 0.00012 0.07384 24 R24 -0.00318 0.03332 -0.00067 0.07408 25 R25 0.01484 0.01443 0.00088 0.08296 26 R26 0.00272 0.03015 0.00010 0.08547 27 A1 -0.00938 0.01322 -0.00001 0.08781 28 A2 -0.00146 -0.00458 0.00007 0.09285 29 A3 0.00004 -0.00004 0.00155 0.09589 30 A4 -0.00893 0.00663 -0.00059 0.10104 31 A5 0.00831 -0.00310 -0.00058 0.11133 32 A6 0.01269 -0.01394 -0.00108 0.12293 33 A7 -0.03642 0.02576 0.00010 0.13077 34 A8 0.03584 -0.00528 -0.00057 0.14119 35 A9 -0.00467 -0.01271 0.00051 0.15709 36 A10 -0.02207 -0.01335 0.00035 0.16035 37 A11 0.02828 -0.01692 -0.00040 0.17612 38 A12 0.00087 0.02243 0.00123 0.19053 39 A13 -0.03520 0.03678 0.00035 0.19697 40 A14 -0.00806 0.00591 -0.00012 0.24835 41 A15 0.05611 -0.06271 0.00031 0.25311 42 A16 -0.01660 0.01324 0.00007 0.26207 43 A17 0.10308 -0.06551 0.00088 0.27506 44 A18 0.00147 -0.02292 0.00165 0.29745 45 A19 -0.02584 0.01963 -0.00116 0.31442 46 A20 0.00904 0.00798 -0.00015 0.35146 47 A21 0.01885 -0.02957 0.00011 0.35605 48 A22 -0.02787 0.01945 -0.00073 0.35647 49 A23 0.01618 -0.02908 0.00039 0.36104 50 A24 0.01290 0.00975 -0.00064 0.36151 51 A25 -0.03636 0.04168 0.00016 0.36186 52 A26 -0.00991 0.00251 -0.00013 0.36193 53 A27 0.03857 -0.06038 0.00093 0.36425 54 A28 -0.01514 0.01062 -0.00107 0.36623 55 A29 0.08809 -0.06427 -0.00112 0.36765 56 A30 0.03507 -0.02002 0.00613 0.36983 57 A31 -0.04152 0.08644 0.00182 0.38213 58 A32 0.09174 -0.07696 0.00358 0.38382 59 A33 -0.00741 -0.00057 0.00317 0.44286 60 A34 0.08707 -0.07100 -0.00069 0.49473 61 A35 -0.04873 0.04088 0.01047 0.58793 62 A36 -0.02185 0.00701 -0.00294 0.88162 63 A37 -0.01285 0.02368 -0.00413 0.93218 64 A38 0.02259 -0.02212 0.000001000.00000 65 A39 0.06992 -0.06952 0.000001000.00000 66 A40 0.07323 -0.04305 0.000001000.00000 67 A41 -0.05349 0.04377 0.000001000.00000 68 A42 -0.00526 0.01426 0.000001000.00000 69 A43 -0.02888 0.01369 0.000001000.00000 70 A44 -0.02950 0.01192 0.000001000.00000 71 A45 0.01969 -0.01608 0.000001000.00000 72 A46 0.00988 0.00692 0.000001000.00000 73 A47 -0.08838 0.05075 0.000001000.00000 74 A48 0.01443 -0.00806 0.000001000.00000 75 A49 0.08553 0.00321 0.000001000.00000 76 A50 -0.02493 0.01295 0.000001000.00000 77 A51 0.02213 -0.02030 0.000001000.00000 78 A52 0.00326 0.00482 0.000001000.00000 79 A53 -0.02116 -0.00033 0.000001000.00000 80 D1 0.01128 0.00990 0.000001000.00000 81 D2 -0.01658 0.00700 0.000001000.00000 82 D3 0.00234 0.02364 0.000001000.00000 83 D4 -0.00728 0.02382 0.000001000.00000 84 D5 -0.03514 0.02091 0.000001000.00000 85 D6 -0.01622 0.03755 0.000001000.00000 86 D7 0.00719 0.00438 0.000001000.00000 87 D8 -0.02067 0.00148 0.000001000.00000 88 D9 -0.00175 0.01812 0.000001000.00000 89 D10 0.13393 -0.14669 0.000001000.00000 90 D11 -0.04283 0.01030 0.000001000.00000 91 D12 0.01515 -0.04397 0.000001000.00000 92 D13 0.14798 -0.15396 0.000001000.00000 93 D14 -0.02878 0.00303 0.000001000.00000 94 D15 0.02920 -0.05124 0.000001000.00000 95 D16 0.13346 -0.13943 0.000001000.00000 96 D17 -0.04330 0.01756 0.000001000.00000 97 D18 0.01469 -0.03671 0.000001000.00000 98 D19 -0.18390 0.14062 0.000001000.00000 99 D20 -0.00762 -0.02361 0.000001000.00000 100 D21 -0.03719 0.03478 0.000001000.00000 101 D22 -0.18793 0.13932 0.000001000.00000 102 D23 -0.01164 -0.02491 0.000001000.00000 103 D24 -0.04121 0.03348 0.000001000.00000 104 D25 -0.19283 0.12891 0.000001000.00000 105 D26 -0.01654 -0.03532 0.000001000.00000 106 D27 -0.04611 0.02306 0.000001000.00000 107 D28 0.04204 0.02498 0.000001000.00000 108 D29 0.00515 0.04468 0.000001000.00000 109 D30 0.02762 0.03005 0.000001000.00000 110 D31 0.21506 -0.15861 0.000001000.00000 111 D32 0.23062 -0.17471 0.000001000.00000 112 D33 0.03205 0.01209 0.000001000.00000 113 D34 0.04761 -0.00401 0.000001000.00000 114 D35 0.09402 -0.05265 0.000001000.00000 115 D36 0.10959 -0.06875 0.000001000.00000 116 D37 0.01643 -0.02558 0.000001000.00000 117 D38 -0.00270 -0.01103 0.000001000.00000 118 D39 0.01513 -0.01316 0.000001000.00000 119 D40 0.01266 -0.01252 0.000001000.00000 120 D41 -0.00648 0.00204 0.000001000.00000 121 D42 0.01136 -0.00009 0.000001000.00000 122 D43 0.01204 -0.01192 0.000001000.00000 123 D44 -0.00709 0.00264 0.000001000.00000 124 D45 0.01074 0.00050 0.000001000.00000 125 D46 -0.05495 0.01205 0.000001000.00000 126 D47 -0.04483 0.01385 0.000001000.00000 127 D48 -0.06950 0.02438 0.000001000.00000 128 D49 -0.05938 0.02618 0.000001000.00000 129 D50 -0.11493 0.14293 0.000001000.00000 130 D51 0.06868 -0.01957 0.000001000.00000 131 D52 -0.02328 0.04108 0.000001000.00000 132 D53 -0.12538 0.14457 0.000001000.00000 133 D54 0.05824 -0.01792 0.000001000.00000 134 D55 -0.03372 0.04273 0.000001000.00000 135 D56 0.00074 0.00732 0.000001000.00000 136 D57 -0.02410 0.02198 0.000001000.00000 137 D58 -0.03146 0.01689 0.000001000.00000 138 D59 0.01399 -0.01276 0.000001000.00000 139 D60 -0.01085 0.00190 0.000001000.00000 140 D61 -0.01821 -0.00319 0.000001000.00000 141 D62 0.00717 -0.00820 0.000001000.00000 142 D63 -0.01767 0.00646 0.000001000.00000 143 D64 -0.02503 0.00136 0.000001000.00000 144 D65 -0.06559 0.01885 0.000001000.00000 145 D66 -0.03171 0.00074 0.000001000.00000 146 D67 -0.03657 -0.00460 0.000001000.00000 147 D68 -0.01073 0.00859 0.000001000.00000 148 D69 -0.09575 0.09741 0.000001000.00000 149 D70 0.07921 -0.04321 0.000001000.00000 150 D71 0.08180 -0.07452 0.000001000.00000 151 D72 -0.00322 0.01430 0.000001000.00000 152 D73 0.17174 -0.12632 0.000001000.00000 153 D74 -0.10019 0.07890 0.000001000.00000 154 D75 -0.18521 0.16772 0.000001000.00000 155 D76 -0.01025 0.02710 0.000001000.00000 156 D77 -0.04898 0.04822 0.000001000.00000 157 D78 -0.03728 -0.01384 0.000001000.00000 158 D79 -0.13400 0.13966 0.000001000.00000 159 D80 -0.20629 0.18129 0.000001000.00000 160 D81 -0.19458 0.11924 0.000001000.00000 161 D82 0.04566 -0.01500 0.000001000.00000 162 D83 -0.02663 0.02663 0.000001000.00000 163 D84 -0.01493 -0.03542 0.000001000.00000 164 D85 0.08250 -0.11104 0.000001000.00000 165 D86 0.08488 -0.04736 0.000001000.00000 166 D87 0.02969 -0.07398 0.000001000.00000 167 D88 0.03208 -0.01029 0.000001000.00000 168 D89 0.20209 -0.21574 0.000001000.00000 169 D90 0.20447 -0.15206 0.000001000.00000 170 D91 -0.04214 -0.01221 0.000001000.00000 171 D92 -0.04182 0.03843 0.000001000.00000 172 D93 0.10146 -0.02698 0.000001000.00000 173 D94 0.03569 0.02923 0.000001000.00000 174 D95 0.04378 -0.01928 0.000001000.00000 RFO step: Lambda0=9.270522467D-05 Lambda=-1.47627347D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02869863 RMS(Int)= 0.00057390 Iteration 2 RMS(Cart)= 0.00067869 RMS(Int)= 0.00016693 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00016693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86821 0.00404 0.00000 0.00544 0.00552 2.87373 R2 2.81087 0.00278 0.00000 0.00394 0.00391 2.81478 R3 2.12623 0.00066 0.00000 0.00194 0.00194 2.12817 R4 2.12506 0.00001 0.00000 -0.00113 -0.00113 2.12393 R5 2.81049 0.00234 0.00000 0.00463 0.00461 2.81510 R6 2.12513 0.00017 0.00000 -0.00102 -0.00100 2.12413 R7 2.12711 0.00026 0.00000 0.00107 0.00107 2.12818 R8 2.61543 0.00867 0.00000 0.01271 0.01270 2.62812 R9 2.08093 0.00113 0.00000 0.00148 0.00148 2.08241 R10 4.12187 0.00180 0.00000 -0.01255 -0.01243 4.10945 R11 2.63211 0.00707 0.00000 0.00535 0.00525 2.63736 R12 2.07505 0.00155 0.00000 0.00193 0.00193 2.07698 R13 2.63250 -0.00016 0.00000 0.00301 0.00293 2.63543 R14 2.07773 0.00029 0.00000 -0.00013 -0.00013 2.07759 R15 2.08342 -0.00015 0.00000 -0.00012 -0.00012 2.08330 R16 4.11331 0.00267 0.00000 -0.00557 -0.00564 4.10767 R17 4.59933 0.00144 0.00000 -0.05144 -0.05141 4.54791 R18 2.06298 0.00045 0.00000 0.00124 0.00124 2.06423 R19 2.66241 0.00017 0.00000 0.00109 0.00122 2.66363 R20 2.80701 0.00195 0.00000 0.00386 0.00389 2.81090 R21 2.06550 -0.00013 0.00000 -0.00063 -0.00063 2.06486 R22 2.81409 0.00003 0.00000 -0.00148 -0.00145 2.81264 R23 2.30996 -0.00423 0.00000 -0.00237 -0.00237 2.30760 R24 2.66524 -0.00084 0.00000 -0.00061 -0.00069 2.66455 R25 2.30657 -0.00035 0.00000 -0.00034 -0.00034 2.30623 R26 2.66488 -0.00025 0.00000 -0.00074 -0.00082 2.66406 A1 1.97605 0.00114 0.00000 0.00531 0.00439 1.98044 A2 1.90849 0.00034 0.00000 -0.00500 -0.00469 1.90380 A3 1.91948 -0.00082 0.00000 0.00163 0.00184 1.92133 A4 1.88360 -0.00078 0.00000 -0.01170 -0.01143 1.87217 A5 1.92571 -0.00010 0.00000 -0.00105 -0.00078 1.92493 A6 1.84551 0.00017 0.00000 0.01089 0.01076 1.85627 A7 1.98642 -0.00043 0.00000 -0.00391 -0.00453 1.98189 A8 1.92075 -0.00008 0.00000 -0.00323 -0.00293 1.91782 A9 1.90369 0.00038 0.00000 0.00169 0.00181 1.90550 A10 1.90778 0.00045 0.00000 0.01946 0.01946 1.92724 A11 1.87386 -0.00012 0.00000 0.00058 0.00089 1.87475 A12 1.86707 -0.00019 0.00000 -0.01548 -0.01560 1.85147 A13 2.09214 -0.00021 0.00000 0.00094 0.00081 2.09296 A14 2.02495 -0.00015 0.00000 -0.00185 -0.00178 2.02317 A15 1.74626 -0.00028 0.00000 -0.00686 -0.00721 1.73905 A16 2.10575 0.00044 0.00000 -0.00809 -0.00835 2.09740 A17 1.61112 -0.00069 0.00000 0.00534 0.00549 1.61661 A18 1.68240 0.00081 0.00000 0.02576 0.02597 1.70837 A19 2.06027 -0.00134 0.00000 0.00353 0.00336 2.06363 A20 2.10828 0.00099 0.00000 -0.00220 -0.00211 2.10618 A21 2.10241 0.00028 0.00000 -0.00149 -0.00141 2.10100 A22 2.06573 -0.00003 0.00000 -0.00504 -0.00537 2.06036 A23 2.09990 0.00029 0.00000 0.00041 0.00046 2.10036 A24 2.10766 -0.00030 0.00000 0.00160 0.00163 2.10928 A25 2.09537 0.00090 0.00000 -0.00806 -0.00815 2.08722 A26 2.02456 0.00001 0.00000 -0.00381 -0.00375 2.02082 A27 1.71163 -0.00069 0.00000 0.03252 0.03210 1.74373 A28 2.10017 -0.00093 0.00000 0.00542 0.00533 2.10550 A29 1.63243 0.00009 0.00000 -0.01497 -0.01470 1.61772 A30 1.70224 0.00064 0.00000 0.00040 0.00055 1.70279 A31 1.86458 -0.00034 0.00000 0.01151 0.01124 1.87582 A32 1.55840 -0.00029 0.00000 0.00529 0.00536 1.56376 A33 1.86766 0.00106 0.00000 0.00226 0.00213 1.86979 A34 1.72865 -0.00066 0.00000 0.00838 0.00843 1.73708 A35 2.19973 0.00019 0.00000 0.00311 0.00312 2.20285 A36 2.10928 -0.00004 0.00000 -0.00873 -0.00878 2.10051 A37 1.87001 -0.00022 0.00000 -0.00231 -0.00240 1.86761 A38 1.87773 0.00055 0.00000 0.00152 0.00121 1.87894 A39 1.56008 -0.00052 0.00000 -0.00514 -0.00492 1.55516 A40 1.75758 -0.00037 0.00000 -0.01867 -0.01864 1.73894 A41 2.19596 0.00056 0.00000 0.00384 0.00385 2.19981 A42 1.86657 -0.00059 0.00000 0.00099 0.00101 1.86758 A43 2.09667 0.00025 0.00000 0.00654 0.00628 2.10294 A44 2.35395 -0.00025 0.00000 0.00041 -0.00001 2.35394 A45 1.90079 0.00123 0.00000 0.00166 0.00150 1.90229 A46 2.02719 -0.00091 0.00000 0.00017 -0.00025 2.02694 A47 1.60876 0.00052 0.00000 0.00180 0.00170 1.61046 A48 1.62641 -0.00100 0.00000 -0.03522 -0.03515 1.59125 A49 1.49996 0.00024 0.00000 0.00689 0.00683 1.50679 A50 2.35360 0.00021 0.00000 -0.00004 -0.00038 2.35322 A51 1.90196 -0.00002 0.00000 0.00120 0.00115 1.90312 A52 2.02651 -0.00017 0.00000 0.00048 0.00027 2.02678 A53 1.88364 -0.00035 0.00000 -0.00045 -0.00035 1.88328 D1 0.04610 -0.00033 0.00000 -0.06870 -0.06865 -0.02255 D2 2.19425 -0.00011 0.00000 -0.04850 -0.04866 2.14559 D3 -2.04571 -0.00017 0.00000 -0.06809 -0.06810 -2.11382 D4 2.14689 -0.00034 0.00000 -0.08361 -0.08357 2.06332 D5 -1.98814 -0.00012 0.00000 -0.06340 -0.06358 -2.05173 D6 0.05508 -0.00017 0.00000 -0.08300 -0.08302 -0.02794 D7 -2.11704 -0.00040 0.00000 -0.07243 -0.07226 -2.18930 D8 0.03111 -0.00018 0.00000 -0.05222 -0.05227 -0.02116 D9 2.07433 -0.00024 0.00000 -0.07182 -0.07171 2.00262 D10 0.52973 0.00098 0.00000 0.05858 0.05857 0.58831 D11 -2.98453 0.00071 0.00000 0.04158 0.04176 -2.94277 D12 -1.19559 0.00108 0.00000 0.05834 0.05853 -1.13705 D13 -1.58516 0.00037 0.00000 0.06966 0.06962 -1.51553 D14 1.18376 0.00010 0.00000 0.05266 0.05281 1.23658 D15 2.97271 0.00046 0.00000 0.06943 0.06958 3.04229 D16 2.68946 0.00066 0.00000 0.06380 0.06363 2.75309 D17 -0.82480 0.00039 0.00000 0.04681 0.04682 -0.77798 D18 0.96415 0.00075 0.00000 0.06357 0.06359 1.02773 D19 -0.59404 0.00057 0.00000 0.04018 0.04015 -0.55389 D20 2.91119 0.00026 0.00000 0.06796 0.06792 2.97911 D21 1.12635 -0.00047 0.00000 0.04258 0.04247 1.16882 D22 -2.74926 0.00063 0.00000 0.03237 0.03234 -2.71692 D23 0.75598 0.00033 0.00000 0.06015 0.06010 0.81608 D24 -1.02887 -0.00041 0.00000 0.03477 0.03466 -0.99421 D25 1.51455 0.00069 0.00000 0.04027 0.04021 1.55476 D26 -1.26340 0.00039 0.00000 0.06805 0.06797 -1.19543 D27 -3.04825 -0.00035 0.00000 0.04266 0.04253 -3.00572 D28 -1.44738 0.00022 0.00000 -0.02954 -0.02939 -1.47677 D29 0.74620 -0.00007 0.00000 -0.02310 -0.02346 0.72274 D30 2.76991 -0.00008 0.00000 -0.02083 -0.02108 2.74882 D31 0.57797 0.00013 0.00000 0.01470 0.01451 0.59248 D32 -2.73024 -0.00034 0.00000 0.01346 0.01330 -2.71693 D33 -2.94427 0.00032 0.00000 -0.01296 -0.01296 -2.95723 D34 0.03070 -0.00015 0.00000 -0.01420 -0.01416 0.01654 D35 -1.21940 0.00091 0.00000 0.01934 0.01949 -1.19991 D36 1.75557 0.00043 0.00000 0.01810 0.01829 1.77386 D37 3.01330 -0.00007 0.00000 -0.03018 -0.03006 2.98323 D38 -1.04121 0.00025 0.00000 -0.02436 -0.02420 -1.06540 D39 0.89874 0.00007 0.00000 -0.02295 -0.02286 0.87588 D40 -1.15997 -0.00050 0.00000 -0.02904 -0.02909 -1.18906 D41 1.06871 -0.00017 0.00000 -0.02322 -0.02322 1.04548 D42 3.00865 -0.00035 0.00000 -0.02181 -0.02189 2.98677 D43 0.95525 -0.00007 0.00000 -0.03345 -0.03336 0.92189 D44 -3.09925 0.00026 0.00000 -0.02762 -0.02749 -3.12674 D45 -1.15931 0.00008 0.00000 -0.02621 -0.02615 -1.18546 D46 0.02773 -0.00050 0.00000 -0.02957 -0.02950 -0.00176 D47 3.01970 -0.00079 0.00000 -0.05222 -0.05214 2.96756 D48 -2.94782 -0.00010 0.00000 -0.02826 -0.02823 -2.97605 D49 0.04414 -0.00039 0.00000 -0.05092 -0.05087 -0.00672 D50 -0.59679 0.00031 0.00000 -0.00485 -0.00463 -0.60142 D51 2.93370 0.00036 0.00000 0.01503 0.01513 2.94882 D52 1.17352 -0.00028 0.00000 0.02270 0.02255 1.19608 D53 2.69513 0.00054 0.00000 0.01803 0.01823 2.71336 D54 -0.05758 0.00060 0.00000 0.03790 0.03799 -0.01958 D55 -1.81775 -0.00004 0.00000 0.04557 0.04542 -1.77233 D56 1.11413 -0.00066 0.00000 -0.03502 -0.03534 1.07879 D57 -2.94149 -0.00014 0.00000 -0.03256 -0.03286 -2.97434 D58 -0.83684 -0.00003 0.00000 -0.02883 -0.02914 -0.86598 D59 -0.99833 -0.00149 0.00000 -0.02886 -0.02886 -1.02719 D60 1.22923 -0.00097 0.00000 -0.02641 -0.02638 1.20285 D61 -2.94930 -0.00086 0.00000 -0.02267 -0.02266 -2.97196 D62 -3.11425 -0.00066 0.00000 -0.03158 -0.03160 3.13734 D63 -0.88668 -0.00014 0.00000 -0.02913 -0.02912 -0.91580 D64 1.21797 -0.00003 0.00000 -0.02539 -0.02540 1.19257 D65 -0.06363 0.00044 0.00000 0.01580 0.01588 -0.04774 D66 -2.42248 0.00028 0.00000 0.01950 0.01938 -2.40310 D67 1.83660 0.00039 0.00000 0.01700 0.01706 1.85366 D68 -0.03237 -0.00038 0.00000 0.02237 0.02241 -0.00995 D69 -1.81974 -0.00040 0.00000 0.02609 0.02610 -1.79364 D70 1.84336 -0.00082 0.00000 0.00233 0.00231 1.84566 D71 1.74644 0.00018 0.00000 0.03264 0.03272 1.77916 D72 -0.04094 0.00016 0.00000 0.03637 0.03641 -0.00453 D73 -2.66103 -0.00026 0.00000 0.01261 0.01261 -2.64841 D74 -1.87281 0.00002 0.00000 0.01298 0.01305 -1.85976 D75 2.62300 0.00000 0.00000 0.01671 0.01674 2.63974 D76 0.00291 -0.00043 0.00000 -0.00705 -0.00705 -0.00414 D77 1.28997 -0.00131 0.00000 -0.04951 -0.04946 1.24050 D78 -1.90626 -0.00088 0.00000 -0.00926 -0.00915 -1.91541 D79 -2.04870 0.00031 0.00000 -0.01092 -0.01089 -2.05959 D80 -0.36139 -0.00055 0.00000 -0.05909 -0.05903 -0.42042 D81 2.72557 -0.00013 0.00000 -0.01884 -0.01872 2.70685 D82 1.54073 0.00039 0.00000 0.00373 0.00361 1.54433 D83 -3.05515 -0.00047 0.00000 -0.04444 -0.04453 -3.09968 D84 0.03181 -0.00005 0.00000 -0.00419 -0.00422 0.02759 D85 -1.16085 -0.00083 0.00000 -0.04117 -0.04131 -1.20217 D86 1.92284 0.00100 0.00000 0.01048 0.01027 1.93310 D87 -3.12040 -0.00109 0.00000 -0.03556 -0.03545 3.12733 D88 -0.03671 0.00074 0.00000 0.01608 0.01613 -0.02058 D89 0.50717 -0.00161 0.00000 -0.05686 -0.05691 0.45026 D90 -2.69233 0.00022 0.00000 -0.00522 -0.00533 -2.69765 D91 0.05659 -0.00076 0.00000 -0.01870 -0.01875 0.03784 D92 -3.13071 0.00069 0.00000 0.02206 0.02196 -3.10875 D93 -1.64145 -0.00010 0.00000 0.01013 0.01029 -1.63116 D94 -0.05481 0.00054 0.00000 0.01432 0.01436 -0.04045 D95 3.04366 0.00089 0.00000 0.04607 0.04617 3.08983 Item Value Threshold Converged? Maximum Force 0.008670 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.138187 0.001800 NO RMS Displacement 0.028617 0.001200 NO Predicted change in Energy=-8.068767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147039 0.792072 -0.195643 2 6 0 -1.162242 -0.728561 -0.193820 3 6 0 0.165152 -1.336803 0.101533 4 6 0 1.329414 -0.686291 -0.292793 5 6 0 1.343192 0.709203 -0.278809 6 6 0 0.185941 1.372414 0.128447 7 1 0 0.169171 -2.425756 0.270333 8 1 0 -1.935115 -1.102274 0.531768 9 1 0 -1.483322 -1.096523 -1.208614 10 1 0 -1.432419 1.161845 -1.220392 11 1 0 -1.926326 1.186685 0.511617 12 1 0 2.259046 -1.249717 -0.455093 13 1 0 2.285448 1.256785 -0.423786 14 1 0 0.200954 2.456158 0.330024 15 6 0 0.398938 -0.713246 2.171683 16 1 0 1.275471 -1.359189 2.259190 17 6 0 0.398688 0.696238 2.183300 18 1 0 1.276780 1.338443 2.285640 19 6 0 -0.919093 1.126830 2.724910 20 6 0 -0.915624 -1.152988 2.711228 21 8 0 -1.428243 -2.233700 2.953437 22 8 0 -1.443059 2.204269 2.960993 23 8 0 -1.696429 -0.016137 3.003347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520711 0.000000 3 C 2.518386 1.489686 0.000000 4 C 2.885796 2.493980 1.390743 0.000000 5 C 2.492996 2.889912 2.391355 1.395632 0.000000 6 C 1.489518 2.517052 2.709430 2.392329 1.394609 7 H 3.507700 2.206483 1.101966 2.165413 3.392322 8 H 2.176865 1.124042 2.156670 3.392653 3.832203 9 H 2.169329 1.126186 2.119360 2.986387 3.480570 10 H 1.126181 2.168059 3.246992 3.450184 2.965717 11 H 1.123933 2.179365 3.303095 3.841218 3.397427 12 H 3.979652 3.470602 2.168365 1.099093 2.169616 13 H 3.471307 3.985104 3.390916 2.169494 1.099414 14 H 2.205129 3.503592 3.800006 3.396515 2.174221 15 C 3.203164 2.834276 2.174627 2.634417 2.986618 16 H 4.064810 3.515308 2.426684 2.639757 3.274793 17 C 2.838631 3.180764 2.919169 2.984740 2.637089 18 H 3.511437 4.045870 3.628083 3.278817 2.641355 19 C 2.948501 3.467071 3.758614 4.177287 3.783474 20 C 3.505241 2.946228 2.830613 3.779172 4.184534 21 O 4.376195 3.498775 3.387727 4.531794 5.175804 22 O 3.470775 4.316618 4.827219 5.160336 4.527111 23 O 3.344932 3.318852 3.691906 4.524309 4.531883 6 7 8 9 10 6 C 0.000000 7 H 3.800856 0.000000 8 H 3.284148 2.499594 0.000000 9 H 3.266469 2.585513 1.798077 0.000000 10 H 2.117261 4.202169 2.906716 2.258972 0.000000 11 H 2.154759 4.183187 2.289065 2.892834 1.801226 12 H 3.393207 2.505372 4.311220 3.820547 4.475291 13 H 2.173996 4.303665 4.928630 4.511944 3.803437 14 H 1.102434 4.882382 4.155229 4.222054 2.597488 15 C 2.927483 2.569166 2.878970 3.887958 4.286724 16 H 3.631638 2.513367 3.654840 4.439099 5.078953 17 C 2.173683 3.668646 3.377698 4.273294 3.892925 18 H 2.417554 4.411061 4.398800 5.075140 4.434322 19 C 2.832496 4.453103 3.288021 4.553490 3.978711 20 C 3.776488 2.958831 2.406653 3.961140 4.591640 21 O 4.856977 3.128524 2.720575 4.314960 5.380575 22 O 3.371786 5.592500 4.132370 5.318127 4.309378 23 O 3.706271 4.093420 2.710234 4.353535 4.392870 11 12 13 14 15 11 H 0.000000 12 H 4.938413 0.000000 13 H 4.314966 2.506837 0.000000 14 H 2.483920 4.311109 2.520286 0.000000 15 C 3.431094 3.263090 3.765156 3.670971 0.000000 16 H 4.448257 2.889072 3.880945 4.408304 1.092342 17 C 2.905297 3.769455 3.266646 2.563406 1.409532 18 H 3.664707 3.895516 2.892243 2.496222 2.234507 19 C 2.432441 5.085368 4.494470 2.959240 2.330052 20 C 3.366582 4.484804 5.087453 4.465738 1.487466 21 O 4.231975 5.116874 6.113970 5.615279 2.502302 22 O 2.696009 6.107802 5.124082 3.112591 3.539471 23 O 2.776392 5.397065 5.405637 4.105966 2.359701 16 17 18 19 20 16 H 0.000000 17 C 2.235909 0.000000 18 H 2.697762 1.092679 0.000000 19 C 3.348626 1.488388 2.249355 0.000000 20 C 2.246721 2.329326 3.345892 2.279862 0.000000 21 O 2.925204 3.537701 4.530266 3.406556 1.220403 22 O 4.536647 2.504195 2.933135 1.221127 3.407601 23 O 3.345109 2.359973 3.345140 1.410018 1.409760 21 22 23 21 O 0.000000 22 O 4.438000 0.000000 23 O 2.234279 2.235216 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 0.988605 -0.776294 1.429176 2 6 0 0.949905 0.743809 1.447914 3 6 0 1.353259 1.365539 0.155659 4 6 0 2.293865 0.736598 -0.652956 5 6 0 2.315779 -0.658639 -0.677907 6 6 0 1.392998 -1.343255 0.112480 7 1 0 1.188516 2.451877 0.071638 8 1 0 -0.073666 1.096467 1.750247 9 1 0 1.656507 1.122131 2.239041 10 1 0 1.736107 -1.134935 2.191344 11 1 0 -0.007506 -1.191630 1.742997 12 1 0 2.892277 1.314814 -1.370991 13 1 0 2.927131 -1.191294 -1.420361 14 1 0 1.247599 -2.429516 -0.006920 15 6 0 -0.303264 0.715142 -1.094107 16 1 0 0.051155 1.371509 -1.892091 17 6 0 -0.286117 -0.694237 -1.105815 18 1 0 0.081236 -1.325959 -1.918172 19 6 0 -1.410388 -1.150399 -0.243707 20 6 0 -1.440984 1.129216 -0.229993 21 8 0 -1.929708 2.199277 0.094817 22 8 0 -1.857751 -2.238128 0.084715 23 8 0 -2.065204 -0.022194 0.291568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198549 0.8799634 0.6751298 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 470.5260423890 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.008688 -0.001272 0.002903 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503537648970E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 0.000128015 0.000627225 0.000062908 2 6 -0.000580971 -0.000856901 0.000049928 3 6 -0.002486492 -0.002099970 -0.000525169 4 6 0.002067566 -0.000756953 -0.001023068 5 6 -0.000797129 0.003132017 0.000896532 6 6 0.000821311 0.000277377 -0.001488246 7 1 -0.000468753 -0.000306019 0.000556241 8 1 0.000168089 -0.000335943 0.000178034 9 1 0.000258672 -0.000031686 -0.000134790 10 1 -0.000087841 0.000255475 -0.000000786 11 1 0.000071481 -0.000017394 0.000142791 12 1 0.000540171 -0.000141756 -0.000061878 13 1 -0.000050512 0.000206646 -0.000071761 14 1 0.000250197 -0.000213090 0.000009689 15 6 0.000279479 0.001149707 0.000563000 16 1 0.000187806 0.000110677 -0.000118601 17 6 0.000485945 -0.000593213 0.001303387 18 1 -0.000076642 -0.000070802 0.000121908 19 6 -0.001102840 0.000671111 -0.001295975 20 6 -0.000255076 0.000056683 0.000323211 21 8 -0.000340891 -0.000130047 -0.000466742 22 8 0.000689564 -0.001378697 -0.000043087 23 8 0.000298849 0.000445552 0.001022476 ------------------------------------------------------------------- Cartesian Forces: Max 0.003132017 RMS 0.000812877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002910724 RMS 0.000397612 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 13 14 15 18 19 20 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 --- -0.05229 0.00157 0.00541 0.01248 0.01545 Eigenvalues --- 0.01716 0.01848 0.02151 0.02664 0.02912 Eigenvalues --- 0.03122 0.03461 0.03548 0.03676 0.04049 Eigenvalues --- 0.04479 0.04723 0.05037 0.05452 0.06201 Eigenvalues --- 0.06644 0.06966 0.07334 0.07385 0.08321 Eigenvalues --- 0.08548 0.08773 0.09268 0.09554 0.10088 Eigenvalues --- 0.11051 0.12287 0.13138 0.14042 0.15672 Eigenvalues --- 0.16001 0.17615 0.19088 0.19723 0.24876 Eigenvalues --- 0.25415 0.26186 0.27514 0.29747 0.31443 Eigenvalues --- 0.35145 0.35605 0.35646 0.36107 0.36151 Eigenvalues --- 0.36186 0.36193 0.36414 0.36628 0.36768 Eigenvalues --- 0.37158 0.38247 0.38435 0.44269 0.49586 Eigenvalues --- 0.59603 0.88181 0.933241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D89 D80 D32 1 0.47070 0.43798 -0.21403 0.18103 -0.17501 D75 D31 D90 D19 D13 1 0.17391 -0.16451 -0.15677 0.14974 -0.14732 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00362 0.00565 0.00095 -0.05229 2 R2 0.02518 -0.00025 -0.00010 0.00157 3 R3 -0.01564 0.00168 0.00041 0.00541 4 R4 -0.01343 0.00597 -0.00031 0.01248 5 R5 -0.00194 0.00355 -0.00010 0.01545 6 R6 -0.00814 0.00858 -0.00026 0.01716 7 R7 -0.01372 0.00122 0.00026 0.01848 8 R8 0.06599 -0.08492 -0.00013 0.02151 9 R9 -0.00831 -0.00216 -0.00051 0.02664 10 R10 -0.25619 0.43798 -0.00025 0.02912 11 R11 -0.04007 0.08581 0.00023 0.03122 12 R12 -0.00782 0.00300 0.00056 0.03461 13 R13 0.06401 -0.06851 -0.00027 0.03548 14 R14 -0.00786 0.00371 0.00011 0.03676 15 R15 -0.00837 0.00159 -0.00023 0.04049 16 R16 -0.31508 0.47070 0.00018 0.04479 17 R17 0.22806 -0.09653 -0.00018 0.04723 18 R18 -0.00521 -0.00127 -0.00002 0.05037 19 R19 0.00556 -0.06952 0.00021 0.05452 20 R20 0.01610 0.03055 0.00008 0.06201 21 R21 -0.00526 -0.00353 -0.00016 0.06644 22 R22 0.01517 0.03413 0.00026 0.06966 23 R23 0.01491 0.01660 -0.00041 0.07334 24 R24 -0.00276 0.03320 0.00022 0.07385 25 R25 0.01491 0.01304 0.00014 0.08321 26 R26 0.00331 0.02884 -0.00001 0.08548 27 A1 -0.01008 0.01270 -0.00041 0.08773 28 A2 -0.00029 -0.00638 0.00018 0.09268 29 A3 -0.00093 -0.00014 0.00029 0.09554 30 A4 -0.00905 0.00714 -0.00028 0.10088 31 A5 0.00947 -0.00307 -0.00028 0.11051 32 A6 0.01202 -0.01178 -0.00030 0.12287 33 A7 -0.03561 0.02666 0.00015 0.13138 34 A8 0.03585 -0.00650 -0.00036 0.14042 35 A9 -0.00477 -0.01326 0.00027 0.15672 36 A10 -0.02345 -0.01059 0.00013 0.16001 37 A11 0.02813 -0.01507 -0.00013 0.17615 38 A12 0.00216 0.01806 0.00020 0.19088 39 A13 -0.03550 0.04047 0.00020 0.19723 40 A14 -0.00948 0.00858 -0.00008 0.24876 41 A15 0.05650 -0.06406 -0.00028 0.25415 42 A16 -0.01883 0.01079 0.00008 0.26186 43 A17 0.10280 -0.06786 0.00019 0.27514 44 A18 0.00036 -0.01870 0.00099 0.29747 45 A19 -0.02625 0.02085 -0.00054 0.31443 46 A20 0.00951 0.00648 -0.00014 0.35145 47 A21 0.01881 -0.02848 0.00010 0.35605 48 A22 -0.02841 0.02016 -0.00018 0.35646 49 A23 0.01670 -0.03155 0.00021 0.36107 50 A24 0.01333 0.01136 -0.00026 0.36151 51 A25 -0.03806 0.04200 0.00009 0.36186 52 A26 -0.01114 0.00230 0.00013 0.36193 53 A27 0.03716 -0.05547 0.00035 0.36414 54 A28 -0.01536 0.01440 -0.00037 0.36628 55 A29 0.08965 -0.06995 -0.00033 0.36768 56 A30 0.03524 -0.02206 0.00295 0.37158 57 A31 -0.04187 0.08964 0.00020 0.38247 58 A32 0.09183 -0.07762 -0.00146 0.38435 59 A33 -0.00721 -0.00138 0.00139 0.44269 60 A34 0.08657 -0.07022 -0.00001 0.49586 61 A35 -0.05004 0.04375 0.00250 0.59603 62 A36 -0.02269 0.00745 -0.00125 0.88181 63 A37 -0.01343 0.02321 -0.00120 0.93324 64 A38 0.02240 -0.02243 0.000001000.00000 65 A39 0.06998 -0.07238 0.000001000.00000 66 A40 0.07442 -0.04537 0.000001000.00000 67 A41 -0.05285 0.04360 0.000001000.00000 68 A42 -0.00447 0.01460 0.000001000.00000 69 A43 -0.02693 0.01317 0.000001000.00000 70 A44 -0.02938 0.01130 0.000001000.00000 71 A45 0.01888 -0.01749 0.000001000.00000 72 A46 0.01050 0.00646 0.000001000.00000 73 A47 -0.08795 0.05145 0.000001000.00000 74 A48 0.01579 -0.00763 0.000001000.00000 75 A49 0.08468 0.00297 0.000001000.00000 76 A50 -0.02659 0.01382 0.000001000.00000 77 A51 0.02228 -0.01964 0.000001000.00000 78 A52 0.00440 0.00515 0.000001000.00000 79 A53 -0.02156 0.00045 0.000001000.00000 80 D1 0.01622 -0.00133 0.000001000.00000 81 D2 -0.01303 -0.00071 0.000001000.00000 82 D3 0.00701 0.00978 0.000001000.00000 83 D4 -0.00191 0.01145 0.000001000.00000 84 D5 -0.03116 0.01207 0.000001000.00000 85 D6 -0.01112 0.02256 0.000001000.00000 86 D7 0.01190 -0.00653 0.000001000.00000 87 D8 -0.01735 -0.00591 0.000001000.00000 88 D9 0.00269 0.00457 0.000001000.00000 89 D10 0.13105 -0.14256 0.000001000.00000 90 D11 -0.04424 0.01678 0.000001000.00000 91 D12 0.01298 -0.03776 0.000001000.00000 92 D13 0.14385 -0.14732 0.000001000.00000 93 D14 -0.03144 0.01202 0.000001000.00000 94 D15 0.02578 -0.04252 0.000001000.00000 95 D16 0.12970 -0.13573 0.000001000.00000 96 D17 -0.04559 0.02361 0.000001000.00000 97 D18 0.01163 -0.03093 0.000001000.00000 98 D19 -0.18588 0.14974 0.000001000.00000 99 D20 -0.01094 -0.01263 0.000001000.00000 100 D21 -0.03917 0.04105 0.000001000.00000 101 D22 -0.18856 0.14675 0.000001000.00000 102 D23 -0.01361 -0.01563 0.000001000.00000 103 D24 -0.04185 0.03806 0.000001000.00000 104 D25 -0.19461 0.13927 0.000001000.00000 105 D26 -0.01966 -0.02311 0.000001000.00000 106 D27 -0.04790 0.03058 0.000001000.00000 107 D28 0.04429 0.01719 0.000001000.00000 108 D29 0.00758 0.03918 0.000001000.00000 109 D30 0.03017 0.02610 0.000001000.00000 110 D31 0.21500 -0.16451 0.000001000.00000 111 D32 0.23063 -0.17501 0.000001000.00000 112 D33 0.03444 0.00470 0.000001000.00000 113 D34 0.05008 -0.00579 0.000001000.00000 114 D35 0.09363 -0.05617 0.000001000.00000 115 D36 0.10926 -0.06666 0.000001000.00000 116 D37 0.01931 -0.03063 0.000001000.00000 117 D38 -0.00057 -0.01401 0.000001000.00000 118 D39 0.01693 -0.01695 0.000001000.00000 119 D40 0.01484 -0.01435 0.000001000.00000 120 D41 -0.00504 0.00227 0.000001000.00000 121 D42 0.01245 -0.00067 0.000001000.00000 122 D43 0.01512 -0.01874 0.000001000.00000 123 D44 -0.00476 -0.00211 0.000001000.00000 124 D45 0.01274 -0.00505 0.000001000.00000 125 D46 -0.05233 0.01185 0.000001000.00000 126 D47 -0.04052 0.01290 0.000001000.00000 127 D48 -0.06701 0.01885 0.000001000.00000 128 D49 -0.05520 0.01989 0.000001000.00000 129 D50 -0.11383 0.14128 0.000001000.00000 130 D51 0.06950 -0.02362 0.000001000.00000 131 D52 -0.02418 0.04272 0.000001000.00000 132 D53 -0.12601 0.14465 0.000001000.00000 133 D54 0.05732 -0.02025 0.000001000.00000 134 D55 -0.03637 0.04609 0.000001000.00000 135 D56 0.00293 0.00473 0.000001000.00000 136 D57 -0.02141 0.01818 0.000001000.00000 137 D58 -0.02947 0.01420 0.000001000.00000 138 D59 0.01545 -0.01349 0.000001000.00000 139 D60 -0.00889 -0.00004 0.000001000.00000 140 D61 -0.01695 -0.00403 0.000001000.00000 141 D62 0.00978 -0.01227 0.000001000.00000 142 D63 -0.01456 0.00119 0.000001000.00000 143 D64 -0.02262 -0.00280 0.000001000.00000 144 D65 -0.06567 0.02126 0.000001000.00000 145 D66 -0.03418 0.00445 0.000001000.00000 146 D67 -0.03689 -0.00115 0.000001000.00000 147 D68 -0.01192 0.01072 0.000001000.00000 148 D69 -0.09752 0.10401 0.000001000.00000 149 D70 0.07932 -0.04352 0.000001000.00000 150 D71 0.08025 -0.07261 0.000001000.00000 151 D72 -0.00535 0.02068 0.000001000.00000 152 D73 0.17149 -0.12685 0.000001000.00000 153 D74 -0.10069 0.08063 0.000001000.00000 154 D75 -0.18630 0.17391 0.000001000.00000 155 D76 -0.00946 0.02639 0.000001000.00000 156 D77 -0.04598 0.04875 0.000001000.00000 157 D78 -0.03743 -0.01375 0.000001000.00000 158 D79 -0.13309 0.13892 0.000001000.00000 159 D80 -0.20151 0.18103 0.000001000.00000 160 D81 -0.19295 0.11852 0.000001000.00000 161 D82 0.04467 -0.01555 0.000001000.00000 162 D83 -0.02375 0.02655 0.000001000.00000 163 D84 -0.01519 -0.03595 0.000001000.00000 164 D85 0.08509 -0.10400 0.000001000.00000 165 D86 0.08393 -0.04674 0.000001000.00000 166 D87 0.03243 -0.06596 0.000001000.00000 167 D88 0.03126 -0.00870 0.000001000.00000 168 D89 0.20684 -0.21403 0.000001000.00000 169 D90 0.20567 -0.15677 0.000001000.00000 170 D91 -0.04125 -0.01401 0.000001000.00000 171 D92 -0.04235 0.03123 0.000001000.00000 172 D93 0.10053 -0.02592 0.000001000.00000 173 D94 0.03520 0.03073 0.000001000.00000 174 D95 0.04163 -0.01851 0.000001000.00000 RFO step: Lambda0=1.739423087D-05 Lambda=-1.46856946D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00928035 RMS(Int)= 0.00005359 Iteration 2 RMS(Cart)= 0.00005847 RMS(Int)= 0.00002001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87373 0.00130 0.00000 0.00326 0.00325 2.87698 R2 2.81478 0.00039 0.00000 -0.00158 -0.00159 2.81319 R3 2.12817 0.00011 0.00000 0.00027 0.00027 2.12845 R4 2.12393 0.00003 0.00000 -0.00013 -0.00013 2.12379 R5 2.81510 -0.00003 0.00000 -0.00114 -0.00113 2.81397 R6 2.12413 0.00008 0.00000 0.00003 0.00005 2.12418 R7 2.12818 0.00006 0.00000 -0.00042 -0.00042 2.12776 R8 2.62812 0.00291 0.00000 0.01122 0.01123 2.63935 R9 2.08241 0.00039 0.00000 0.00118 0.00118 2.08359 R10 4.10945 0.00082 0.00000 -0.00232 -0.00234 4.10711 R11 2.63736 0.00235 0.00000 0.00358 0.00360 2.64096 R12 2.07698 0.00054 0.00000 0.00163 0.00163 2.07861 R13 2.63543 -0.00116 0.00000 -0.00424 -0.00423 2.63120 R14 2.07759 0.00007 0.00000 -0.00007 -0.00007 2.07752 R15 2.08330 -0.00020 0.00000 -0.00096 -0.00096 2.08234 R16 4.10767 0.00097 0.00000 -0.00268 -0.00268 4.10498 R17 4.54791 -0.00008 0.00000 -0.00134 -0.00132 4.54659 R18 2.06423 0.00008 0.00000 0.00026 0.00026 2.06449 R19 2.66363 -0.00026 0.00000 0.00022 0.00019 2.66382 R20 2.81090 0.00054 0.00000 0.00035 0.00034 2.81124 R21 2.06486 -0.00009 0.00000 -0.00015 -0.00015 2.06471 R22 2.81264 -0.00011 0.00000 -0.00137 -0.00137 2.81128 R23 2.30760 -0.00152 0.00000 -0.00248 -0.00248 2.30512 R24 2.66455 -0.00037 0.00000 -0.00191 -0.00190 2.66265 R25 2.30623 0.00017 0.00000 -0.00001 -0.00001 2.30622 R26 2.66406 -0.00002 0.00000 -0.00086 -0.00085 2.66321 A1 1.98044 0.00039 0.00000 0.00136 0.00136 1.98180 A2 1.90380 0.00017 0.00000 0.00300 0.00301 1.90681 A3 1.92133 -0.00027 0.00000 -0.00114 -0.00114 1.92019 A4 1.87217 -0.00026 0.00000 0.00063 0.00063 1.87280 A5 1.92493 -0.00010 0.00000 -0.00214 -0.00214 1.92279 A6 1.85627 0.00005 0.00000 -0.00180 -0.00180 1.85447 A7 1.98189 -0.00011 0.00000 -0.00016 -0.00015 1.98174 A8 1.91782 0.00001 0.00000 -0.00195 -0.00198 1.91585 A9 1.90550 0.00016 0.00000 0.00162 0.00162 1.90712 A10 1.92724 -0.00005 0.00000 -0.00191 -0.00192 1.92532 A11 1.87475 -0.00006 0.00000 -0.00225 -0.00225 1.87250 A12 1.85147 0.00006 0.00000 0.00510 0.00512 1.85659 A13 2.09296 -0.00017 0.00000 -0.00203 -0.00203 2.09093 A14 2.02317 -0.00006 0.00000 -0.00165 -0.00167 2.02149 A15 1.73905 -0.00007 0.00000 0.00120 0.00116 1.74021 A16 2.09740 0.00034 0.00000 0.00666 0.00665 2.10405 A17 1.61661 -0.00022 0.00000 -0.00226 -0.00226 1.61435 A18 1.70837 0.00006 0.00000 -0.00624 -0.00621 1.70216 A19 2.06363 -0.00060 0.00000 -0.00119 -0.00121 2.06242 A20 2.10618 0.00045 0.00000 0.00131 0.00130 2.10748 A21 2.10100 0.00012 0.00000 -0.00109 -0.00110 2.09990 A22 2.06036 0.00017 0.00000 0.00051 0.00050 2.06086 A23 2.10036 0.00010 0.00000 0.00184 0.00184 2.10220 A24 2.10928 -0.00027 0.00000 -0.00184 -0.00184 2.10744 A25 2.08722 0.00034 0.00000 0.00111 0.00112 2.08834 A26 2.02082 0.00011 0.00000 0.00201 0.00200 2.02281 A27 1.74373 -0.00040 0.00000 -0.00633 -0.00636 1.73737 A28 2.10550 -0.00041 0.00000 -0.00326 -0.00326 2.10224 A29 1.61772 0.00017 0.00000 0.00616 0.00617 1.62389 A30 1.70279 0.00012 0.00000 0.00018 0.00021 1.70300 A31 1.87582 0.00012 0.00000 0.00326 0.00321 1.87903 A32 1.56376 0.00002 0.00000 0.00392 0.00395 1.56772 A33 1.86979 0.00025 0.00000 0.00043 0.00039 1.87018 A34 1.73708 -0.00028 0.00000 -0.00442 -0.00443 1.73265 A35 2.20285 -0.00006 0.00000 -0.00231 -0.00231 2.20054 A36 2.10051 0.00004 0.00000 0.00095 0.00097 2.10147 A37 1.86761 0.00002 0.00000 0.00107 0.00106 1.86868 A38 1.87894 0.00023 0.00000 0.00112 0.00107 1.88001 A39 1.55516 -0.00014 0.00000 0.00050 0.00053 1.55569 A40 1.73894 -0.00014 0.00000 0.00570 0.00573 1.74467 A41 2.19981 0.00015 0.00000 0.00006 0.00006 2.19987 A42 1.86758 -0.00019 0.00000 -0.00211 -0.00214 1.86544 A43 2.10294 0.00007 0.00000 -0.00143 -0.00142 2.10152 A44 2.35394 -0.00014 0.00000 -0.00065 -0.00064 2.35330 A45 1.90229 0.00044 0.00000 0.00269 0.00260 1.90489 A46 2.02694 -0.00030 0.00000 -0.00198 -0.00197 2.02498 A47 1.61046 0.00009 0.00000 -0.00176 -0.00182 1.60864 A48 1.59125 -0.00024 0.00000 0.00423 0.00425 1.59550 A49 1.50679 0.00013 0.00000 -0.00396 -0.00394 1.50285 A50 2.35322 0.00010 0.00000 0.00043 0.00044 2.35366 A51 1.90312 -0.00007 0.00000 -0.00038 -0.00043 1.90268 A52 2.02678 -0.00003 0.00000 -0.00004 -0.00001 2.02677 A53 1.88328 -0.00018 0.00000 -0.00037 -0.00046 1.88283 D1 -0.02255 0.00009 0.00000 0.00024 0.00024 -0.02232 D2 2.14559 -0.00005 0.00000 -0.00390 -0.00392 2.14167 D3 -2.11382 0.00013 0.00000 0.00206 0.00205 -2.11177 D4 2.06332 0.00013 0.00000 0.00400 0.00401 2.06733 D5 -2.05173 -0.00001 0.00000 -0.00014 -0.00015 -2.05187 D6 -0.02794 0.00017 0.00000 0.00582 0.00582 -0.02212 D7 -2.18930 0.00014 0.00000 0.00292 0.00293 -2.18637 D8 -0.02116 0.00000 0.00000 -0.00122 -0.00123 -0.02239 D9 2.00262 0.00017 0.00000 0.00474 0.00474 2.00737 D10 0.58831 0.00022 0.00000 0.00160 0.00161 0.58991 D11 -2.94277 0.00022 0.00000 0.00045 0.00047 -2.94230 D12 -1.13705 0.00017 0.00000 -0.00216 -0.00213 -1.13919 D13 -1.51553 -0.00006 0.00000 -0.00343 -0.00344 -1.51897 D14 1.23658 -0.00006 0.00000 -0.00458 -0.00458 1.23200 D15 3.04229 -0.00011 0.00000 -0.00719 -0.00718 3.03511 D16 2.75309 0.00008 0.00000 -0.00054 -0.00055 2.75255 D17 -0.77798 0.00008 0.00000 -0.00169 -0.00168 -0.77967 D18 1.02773 0.00003 0.00000 -0.00430 -0.00429 1.02345 D19 -0.55389 0.00011 0.00000 0.00068 0.00068 -0.55321 D20 2.97911 -0.00024 0.00000 -0.00880 -0.00880 2.97030 D21 1.16882 -0.00024 0.00000 -0.00179 -0.00180 1.16702 D22 -2.71692 0.00021 0.00000 0.00486 0.00489 -2.71204 D23 0.81608 -0.00013 0.00000 -0.00462 -0.00460 0.81148 D24 -0.99421 -0.00014 0.00000 0.00239 0.00240 -0.99181 D25 1.55476 0.00020 0.00000 0.00106 0.00107 1.55583 D26 -1.19543 -0.00014 0.00000 -0.00843 -0.00842 -1.20385 D27 -3.00572 -0.00015 0.00000 -0.00141 -0.00142 -3.00713 D28 -1.47677 0.00031 0.00000 -0.00797 -0.00797 -1.48474 D29 0.72274 0.00014 0.00000 -0.01097 -0.01096 0.71178 D30 2.74882 0.00008 0.00000 -0.01175 -0.01174 2.73708 D31 0.59248 0.00000 0.00000 -0.00033 -0.00033 0.59215 D32 -2.71693 -0.00017 0.00000 -0.00702 -0.00704 -2.72397 D33 -2.95723 0.00026 0.00000 0.00759 0.00762 -2.94961 D34 0.01654 0.00009 0.00000 0.00090 0.00092 0.01745 D35 -1.19991 0.00025 0.00000 -0.00001 0.00002 -1.19989 D36 1.77386 0.00008 0.00000 -0.00670 -0.00669 1.76717 D37 2.98323 0.00013 0.00000 0.01485 0.01483 2.99807 D38 -1.06540 0.00013 0.00000 0.01399 0.01398 -1.05142 D39 0.87588 0.00011 0.00000 0.01353 0.01351 0.88938 D40 -1.18906 -0.00010 0.00000 0.01244 0.01242 -1.17664 D41 1.04548 -0.00011 0.00000 0.01158 0.01157 1.05706 D42 2.98677 -0.00012 0.00000 0.01112 0.01110 2.99786 D43 0.92189 0.00020 0.00000 0.01794 0.01794 0.93984 D44 -3.12674 0.00020 0.00000 0.01708 0.01709 -3.10965 D45 -1.18546 0.00019 0.00000 0.01663 0.01662 -1.16885 D46 -0.00176 -0.00010 0.00000 0.00007 0.00007 -0.00169 D47 2.96756 -0.00008 0.00000 0.00313 0.00313 2.97069 D48 -2.97605 0.00005 0.00000 0.00650 0.00651 -2.96954 D49 -0.00672 0.00006 0.00000 0.00956 0.00957 0.00284 D50 -0.60142 0.00013 0.00000 -0.00065 -0.00065 -0.60207 D51 2.94882 0.00001 0.00000 -0.00070 -0.00071 2.94811 D52 1.19608 -0.00017 0.00000 -0.00416 -0.00419 1.19189 D53 2.71336 0.00008 0.00000 -0.00411 -0.00410 2.70926 D54 -0.01958 -0.00005 0.00000 -0.00416 -0.00415 -0.02374 D55 -1.77233 -0.00023 0.00000 -0.00762 -0.00763 -1.77996 D56 1.07879 -0.00014 0.00000 0.01442 0.01442 1.09322 D57 -2.97434 0.00002 0.00000 0.01494 0.01494 -2.95941 D58 -0.86598 0.00005 0.00000 0.01406 0.01408 -0.85190 D59 -1.02719 -0.00047 0.00000 0.01287 0.01288 -1.01432 D60 1.20285 -0.00031 0.00000 0.01338 0.01340 1.21625 D61 -2.97196 -0.00027 0.00000 0.01250 0.01253 -2.95943 D62 3.13734 -0.00010 0.00000 0.01503 0.01502 -3.13082 D63 -0.91580 0.00006 0.00000 0.01555 0.01554 -0.90026 D64 1.19257 0.00010 0.00000 0.01466 0.01468 1.20725 D65 -0.04774 0.00007 0.00000 0.01769 0.01769 -0.03006 D66 -2.40310 -0.00002 0.00000 0.01705 0.01704 -2.38606 D67 1.85366 -0.00001 0.00000 0.01732 0.01728 1.87095 D68 -0.00995 -0.00021 0.00000 -0.01613 -0.01615 -0.02610 D69 -1.79364 -0.00029 0.00000 -0.01774 -0.01775 -1.81139 D70 1.84566 -0.00036 0.00000 -0.01014 -0.01015 1.83552 D71 1.77916 -0.00001 0.00000 -0.01167 -0.01168 1.76747 D72 -0.00453 -0.00009 0.00000 -0.01328 -0.01328 -0.01782 D73 -2.64841 -0.00016 0.00000 -0.00568 -0.00568 -2.65410 D74 -1.85976 -0.00001 0.00000 -0.01178 -0.01177 -1.87152 D75 2.63974 -0.00008 0.00000 -0.01339 -0.01337 2.62637 D76 -0.00414 -0.00016 0.00000 -0.00579 -0.00577 -0.00991 D77 1.24050 -0.00028 0.00000 -0.00718 -0.00715 1.23335 D78 -1.91541 -0.00021 0.00000 -0.00663 -0.00659 -1.92200 D79 -2.05959 0.00010 0.00000 -0.01361 -0.01359 -2.07319 D80 -0.42042 -0.00014 0.00000 -0.00935 -0.00936 -0.42978 D81 2.70685 -0.00007 0.00000 -0.00880 -0.00879 2.69806 D82 1.54433 0.00013 0.00000 -0.01239 -0.01239 1.53194 D83 -3.09968 -0.00011 0.00000 -0.00813 -0.00815 -3.10784 D84 0.02759 -0.00004 0.00000 -0.00758 -0.00759 0.02000 D85 -1.20217 -0.00001 0.00000 0.00708 0.00703 -1.19513 D86 1.93310 0.00043 0.00000 0.02017 0.02011 1.95322 D87 3.12733 -0.00014 0.00000 0.00423 0.00425 3.13158 D88 -0.02058 0.00030 0.00000 0.01733 0.01733 -0.00325 D89 0.45026 -0.00024 0.00000 0.01080 0.01081 0.46107 D90 -2.69765 0.00020 0.00000 0.02390 0.02389 -2.67377 D91 0.03784 -0.00032 0.00000 -0.02203 -0.02205 0.01579 D92 -3.10875 0.00002 0.00000 -0.01169 -0.01172 -3.12047 D93 -1.63116 0.00009 0.00000 0.02170 0.02173 -1.60943 D94 -0.04045 0.00024 0.00000 0.01849 0.01848 -0.02197 D95 3.08983 0.00029 0.00000 0.01892 0.01893 3.10876 Item Value Threshold Converged? Maximum Force 0.002911 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.041914 0.001800 NO RMS Displacement 0.009283 0.001200 NO Predicted change in Energy=-6.555126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141318 0.798476 -0.196028 2 6 0 -1.165383 -0.723758 -0.191250 3 6 0 0.158323 -1.338684 0.103790 4 6 0 1.329308 -0.690300 -0.295108 5 6 0 1.346649 0.707076 -0.282770 6 6 0 0.193919 1.373218 0.124860 7 1 0 0.153263 -2.426587 0.283087 8 1 0 -1.937156 -1.089522 0.539580 9 1 0 -1.487607 -1.093481 -1.204793 10 1 0 -1.429408 1.171242 -1.219092 11 1 0 -1.915770 1.197721 0.513826 12 1 0 2.259601 -1.255734 -0.452403 13 1 0 2.288554 1.253877 -0.432618 14 1 0 0.216152 2.456648 0.324677 15 6 0 0.401679 -0.710728 2.170202 16 1 0 1.284390 -1.348597 2.256547 17 6 0 0.391805 0.698833 2.180286 18 1 0 1.264270 1.347060 2.291528 19 6 0 -0.930882 1.117768 2.717072 20 6 0 -0.908255 -1.160425 2.713275 21 8 0 -1.414895 -2.244921 2.951083 22 8 0 -1.465239 2.189899 2.947172 23 8 0 -1.692717 -0.029324 3.015577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522432 0.000000 3 C 2.519208 1.489087 0.000000 4 C 2.886220 2.497076 1.396684 0.000000 5 C 2.491157 2.892398 2.397223 1.397538 0.000000 6 C 1.488676 2.518916 2.712217 2.392403 1.392370 7 H 3.508065 2.205322 1.102591 2.175335 3.400618 8 H 2.176927 1.124068 2.154769 3.394978 3.832415 9 H 2.171871 1.125963 2.116979 2.987490 3.482117 10 H 1.126325 2.171910 3.251251 3.453925 2.966251 11 H 1.123862 2.179977 3.302021 3.840512 3.393918 12 H 3.981427 3.475876 2.175224 1.099956 2.171377 13 H 3.468052 3.987352 3.398086 2.172300 1.099377 14 H 2.205311 3.505682 3.802194 3.395075 2.169797 15 C 3.202746 2.834133 2.173386 2.634134 2.986671 16 H 4.063140 3.519023 2.429504 2.635586 3.267690 17 C 2.829711 3.173765 2.918531 2.989344 2.641673 18 H 3.503674 4.044216 3.636280 3.293288 2.653935 19 C 2.938092 3.450297 3.748302 4.177415 3.788781 20 C 3.515061 2.948399 2.824673 3.778634 4.189086 21 O 4.386504 3.500064 3.376886 4.526063 5.176699 22 O 3.452636 4.292902 4.813696 5.159208 4.531888 23 O 3.362098 3.323261 3.690431 4.531022 4.545231 6 7 8 9 10 6 C 0.000000 7 H 3.803315 0.000000 8 H 3.283072 2.494671 0.000000 9 H 3.268044 2.585229 1.801374 0.000000 10 H 2.117119 4.207821 2.908915 2.265516 0.000000 11 H 2.152413 4.179683 2.287488 2.895960 1.800070 12 H 3.392885 2.519623 4.315603 3.825440 4.481832 13 H 2.170834 4.314802 4.928825 4.512841 3.801133 14 H 1.101927 4.883817 4.154304 4.224393 2.596797 15 C 2.927357 2.562632 2.876207 3.886707 4.287424 16 H 3.625120 2.517152 3.659708 4.441838 5.078814 17 C 2.172264 3.663948 3.363657 4.266537 3.885325 18 H 2.416771 4.416852 4.388095 5.074773 4.428460 19 C 2.837251 4.434197 3.259783 4.536584 3.967968 20 C 3.786031 2.938673 2.405954 3.961236 4.601280 21 O 4.864848 3.100052 2.724528 4.313051 5.390801 22 O 3.374199 5.570354 4.095584 5.293383 4.289138 23 O 3.725958 4.076888 2.704502 4.357296 4.409434 11 12 13 14 15 11 H 0.000000 12 H 4.938296 0.000000 13 H 4.309901 2.509856 0.000000 14 H 2.483096 4.308286 2.512967 0.000000 15 C 3.428751 3.259902 3.767577 3.670512 0.000000 16 H 4.445429 2.880637 3.874638 4.399222 1.092479 17 C 2.889789 3.773599 3.276125 2.562041 1.409632 18 H 3.646255 3.910802 2.911840 2.489627 2.234563 19 C 2.414682 5.085102 4.505978 2.971842 2.327699 20 C 3.378390 4.479500 5.093632 4.478048 1.487644 21 O 4.247692 5.105304 6.116090 5.626996 2.502692 22 O 2.666190 6.107695 5.137127 3.126614 3.535916 23 O 2.795380 5.399240 5.420994 4.130955 2.359124 16 17 18 19 20 16 H 0.000000 17 C 2.234837 0.000000 18 H 2.695959 1.092597 0.000000 19 C 3.347009 1.487664 2.247744 0.000000 20 C 2.247600 2.330467 3.344431 2.278309 0.000000 21 O 2.927784 3.538924 4.529378 3.405394 1.220396 22 O 4.534135 2.502000 2.930950 1.219815 3.404352 23 O 3.343618 2.360753 3.341025 1.409013 1.409311 21 22 23 21 O 0.000000 22 O 4.435107 0.000000 23 O 2.233879 2.231899 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 0.996509 -0.789635 1.417689 2 6 0 0.936449 0.731117 1.456482 3 6 0 1.334061 1.375039 0.174044 4 6 0 2.288991 0.764778 -0.642300 5 6 0 2.327303 -0.631662 -0.682285 6 6 0 1.411875 -1.334945 0.096225 7 1 0 1.145647 2.459036 0.102238 8 1 0 -0.094563 1.063367 1.756740 9 1 0 1.636602 1.110459 2.252521 10 1 0 1.743486 -1.151344 2.179136 11 1 0 0.004221 -1.221701 1.720593 12 1 0 2.878968 1.357083 -1.357146 13 1 0 2.948712 -1.150862 -1.425866 14 1 0 1.282007 -2.420843 -0.038694 15 6 0 -0.306264 0.716592 -1.090627 16 1 0 0.047513 1.375668 -1.886850 17 6 0 -0.279426 -0.692699 -1.106169 18 1 0 0.084680 -1.319786 -1.923455 19 6 0 -1.399289 -1.155667 -0.243202 20 6 0 -1.450071 1.122039 -0.230160 21 8 0 -1.942575 2.188462 0.100822 22 8 0 -1.837164 -2.245370 0.086588 23 8 0 -2.075023 -0.034444 0.277915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213298 0.8799289 0.6748332 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 470.5606981737 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003356 0.000617 -0.003889 Ang= -0.59 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) = -0.503667803384E-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 -0.000768899 -0.000213008 -0.000182962 2 6 -0.000112072 0.000564951 -0.000124634 3 6 0.003151370 0.001263378 -0.001012285 4 6 -0.002255212 -0.001712973 0.001010391 5 6 0.000924695 -0.001251683 0.000056848 6 6 -0.000787644 0.000949526 -0.000438351 7 1 0.000238092 0.000332753 -0.000085228 8 1 -0.000045342 -0.000398550 -0.000196054 9 1 -0.000145580 0.000167759 -0.000061927 10 1 0.000022033 -0.000188132 0.000007585 11 1 -0.000259955 -0.000048385 0.000006256 12 1 -0.000461146 0.000063290 -0.000145434 13 1 0.000199339 -0.000145266 -0.000013618 14 1 -0.000099233 0.000277842 0.000114011 15 6 0.000593539 0.000391333 -0.000091966 16 1 0.000038617 0.000029334 -0.000026775 17 6 0.000615232 -0.000797210 0.000550070 18 1 0.000033455 -0.000027794 -0.000091513 19 6 0.000423540 -0.000113473 0.000229320 20 6 0.000133093 -0.000194190 0.000552229 21 8 -0.000237519 -0.000260104 -0.000382883 22 8 -0.000767207 0.001771613 0.000257936 23 8 -0.000433197 -0.000461010 0.000068983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003151370 RMS 0.000708131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003227665 RMS 0.000376473 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 13 14 15 18 19 22 23 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 --- -0.04820 -0.00312 0.00500 0.00940 0.01528 Eigenvalues --- 0.01639 0.01818 0.02138 0.02614 0.02900 Eigenvalues --- 0.03103 0.03373 0.03578 0.03662 0.04040 Eigenvalues --- 0.04468 0.04770 0.05056 0.05428 0.06208 Eigenvalues --- 0.06653 0.06951 0.07342 0.07370 0.08316 Eigenvalues --- 0.08559 0.08725 0.09313 0.09514 0.10095 Eigenvalues --- 0.11075 0.12276 0.13094 0.14072 0.15673 Eigenvalues --- 0.15999 0.17621 0.19109 0.19746 0.24878 Eigenvalues --- 0.25450 0.26201 0.27531 0.29809 0.31457 Eigenvalues --- 0.35145 0.35605 0.35648 0.36116 0.36154 Eigenvalues --- 0.36186 0.36195 0.36412 0.36634 0.36772 Eigenvalues --- 0.38048 0.38316 0.38564 0.44253 0.49740 Eigenvalues --- 0.60065 0.88247 0.934991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D89 D32 D31 1 0.46892 0.43610 -0.20235 -0.18943 -0.17333 D75 D80 D19 D22 D13 1 0.17230 0.17213 0.15601 0.15564 -0.15406 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00320 0.00538 0.00066 -0.04820 2 R2 0.02508 -0.00662 0.00014 -0.00312 3 R3 -0.01581 0.00218 0.00001 0.00500 4 R4 -0.01358 0.00493 -0.00018 0.00940 5 R5 -0.00166 0.00027 0.00018 0.01528 6 R6 -0.00854 0.00822 0.00015 0.01639 7 R7 -0.01385 0.00097 0.00003 0.01818 8 R8 0.06533 -0.07065 0.00000 0.02138 9 R9 -0.00848 -0.00077 -0.00001 0.02614 10 R10 -0.25719 0.43610 -0.00003 0.02900 11 R11 -0.04020 0.08403 0.00010 0.03103 12 R12 -0.00801 0.00454 -0.00026 0.03373 13 R13 0.06479 -0.07518 0.00015 0.03578 14 R14 -0.00793 0.00312 0.00017 0.03662 15 R15 -0.00839 0.00033 -0.00008 0.04040 16 R16 -0.31578 0.46892 0.00006 0.04468 17 R17 0.22586 -0.09361 0.00028 0.04770 18 R18 -0.00530 -0.00120 -0.00026 0.05056 19 R19 0.00534 -0.06751 0.00009 0.05428 20 R20 0.01600 0.02702 0.00000 0.06208 21 R21 -0.00531 -0.00349 0.00012 0.06653 22 R22 0.01554 0.02952 -0.00002 0.06951 23 R23 0.01515 0.01301 0.00005 0.07342 24 R24 -0.00223 0.02913 0.00006 0.07370 25 R25 0.01498 0.01239 0.00000 0.08316 26 R26 0.00346 0.02624 -0.00028 0.08559 27 A1 -0.01024 0.01646 -0.00015 0.08725 28 A2 -0.00027 -0.00392 -0.00045 0.09313 29 A3 -0.00104 -0.00155 0.00061 0.09514 30 A4 -0.00916 0.00663 -0.00012 0.10095 31 A5 0.00976 -0.00736 0.00024 0.11075 32 A6 0.01220 -0.01196 -0.00022 0.12276 33 A7 -0.03567 0.02587 0.00006 0.13094 34 A8 0.03501 -0.01143 0.00033 0.14072 35 A9 -0.00478 -0.01071 -0.00024 0.15673 36 A10 -0.02278 -0.00469 -0.00005 0.15999 37 A11 0.02837 -0.01852 0.00023 0.17621 38 A12 0.00194 0.01903 -0.00072 0.19109 39 A13 -0.03515 0.03868 -0.00010 0.19746 40 A14 -0.00889 0.00762 0.00021 0.24878 41 A15 0.05662 -0.06477 0.00041 0.25450 42 A16 -0.01867 0.01543 0.00024 0.26201 43 A17 0.10270 -0.07253 -0.00036 0.27531 44 A18 0.00091 -0.02130 -0.00071 0.29809 45 A19 -0.02647 0.02194 0.00039 0.31457 46 A20 0.00954 0.00734 -0.00001 0.35145 47 A21 0.01918 -0.03128 -0.00002 0.35605 48 A22 -0.02840 0.01969 0.00009 0.35648 49 A23 0.01657 -0.03020 -0.00030 0.36116 50 A24 0.01347 0.01003 0.00011 0.36154 51 A25 -0.03827 0.04479 0.00000 0.36186 52 A26 -0.01117 0.00160 -0.00009 0.36195 53 A27 0.03789 -0.05902 0.00008 0.36412 54 A28 -0.01538 0.01388 0.00018 0.36634 55 A29 0.08913 -0.06937 0.00007 0.36772 56 A30 0.03561 -0.02300 -0.00313 0.38048 57 A31 -0.04152 0.08652 0.00180 0.38316 58 A32 0.09194 -0.07655 0.00147 0.38564 59 A33 -0.00708 -0.00246 0.00006 0.44253 60 A34 0.08659 -0.07105 0.00069 0.49740 61 A35 -0.05027 0.04534 -0.00071 0.60065 62 A36 -0.02298 0.00505 -0.00124 0.88247 63 A37 -0.01313 0.02429 0.00181 0.93499 64 A38 0.02227 -0.02086 0.000001000.00000 65 A39 0.06997 -0.07524 0.000001000.00000 66 A40 0.07462 -0.04884 0.000001000.00000 67 A41 -0.05327 0.04749 0.000001000.00000 68 A42 -0.00490 0.01142 0.000001000.00000 69 A43 -0.02735 0.01610 0.000001000.00000 70 A44 -0.02963 0.01017 0.000001000.00000 71 A45 0.01877 -0.01423 0.000001000.00000 72 A46 0.01087 0.00370 0.000001000.00000 73 A47 -0.08713 0.05122 0.000001000.00000 74 A48 0.01515 -0.00920 0.000001000.00000 75 A49 0.08494 0.01325 0.000001000.00000 76 A50 -0.02696 0.01423 0.000001000.00000 77 A51 0.02214 -0.01986 0.000001000.00000 78 A52 0.00490 0.00490 0.000001000.00000 79 A53 -0.02217 -0.00005 0.000001000.00000 80 D1 0.01522 -0.00032 0.000001000.00000 81 D2 -0.01371 0.00357 0.000001000.00000 82 D3 0.00576 0.01387 0.000001000.00000 83 D4 -0.00328 0.01607 0.000001000.00000 84 D5 -0.03221 0.01996 0.000001000.00000 85 D6 -0.01274 0.03026 0.000001000.00000 86 D7 0.01070 -0.00151 0.000001000.00000 87 D8 -0.01823 0.00238 0.000001000.00000 88 D9 0.00124 0.01267 0.000001000.00000 89 D10 0.13200 -0.14413 0.000001000.00000 90 D11 -0.04414 0.01938 0.000001000.00000 91 D12 0.01395 -0.03836 0.000001000.00000 92 D13 0.14507 -0.15406 0.000001000.00000 93 D14 -0.03107 0.00945 0.000001000.00000 94 D15 0.02703 -0.04829 0.000001000.00000 95 D16 0.13064 -0.13975 0.000001000.00000 96 D17 -0.04550 0.02376 0.000001000.00000 97 D18 0.01259 -0.03398 0.000001000.00000 98 D19 -0.18524 0.15601 0.000001000.00000 99 D20 -0.00988 -0.01590 0.000001000.00000 100 D21 -0.03879 0.04118 0.000001000.00000 101 D22 -0.18751 0.15564 0.000001000.00000 102 D23 -0.01215 -0.01627 0.000001000.00000 103 D24 -0.04107 0.04081 0.000001000.00000 104 D25 -0.19379 0.14583 0.000001000.00000 105 D26 -0.01842 -0.02608 0.000001000.00000 106 D27 -0.04734 0.03100 0.000001000.00000 107 D28 0.04429 0.00901 0.000001000.00000 108 D29 0.00746 0.03064 0.000001000.00000 109 D30 0.03048 0.01697 0.000001000.00000 110 D31 0.21541 -0.17333 0.000001000.00000 111 D32 0.23180 -0.18943 0.000001000.00000 112 D33 0.03357 0.00543 0.000001000.00000 113 D34 0.04996 -0.01067 0.000001000.00000 114 D35 0.09423 -0.06126 0.000001000.00000 115 D36 0.11062 -0.07737 0.000001000.00000 116 D37 0.01827 -0.02832 0.000001000.00000 117 D38 -0.00157 -0.01005 0.000001000.00000 118 D39 0.01622 -0.01238 0.000001000.00000 119 D40 0.01398 -0.01486 0.000001000.00000 120 D41 -0.00586 0.00341 0.000001000.00000 121 D42 0.01193 0.00108 0.000001000.00000 122 D43 0.01370 -0.01509 0.000001000.00000 123 D44 -0.00614 0.00318 0.000001000.00000 124 D45 0.01165 0.00085 0.000001000.00000 125 D46 -0.05324 0.01708 0.000001000.00000 126 D47 -0.04116 0.01501 0.000001000.00000 127 D48 -0.06858 0.02913 0.000001000.00000 128 D49 -0.05650 0.02706 0.000001000.00000 129 D50 -0.11350 0.14130 0.000001000.00000 130 D51 0.07013 -0.02742 0.000001000.00000 131 D52 -0.02326 0.03943 0.000001000.00000 132 D53 -0.12591 0.14745 0.000001000.00000 133 D54 0.05772 -0.02128 0.000001000.00000 134 D55 -0.03567 0.04557 0.000001000.00000 135 D56 0.00198 0.00697 0.000001000.00000 136 D57 -0.02270 0.02369 0.000001000.00000 137 D58 -0.03041 0.02115 0.000001000.00000 138 D59 0.01488 -0.01370 0.000001000.00000 139 D60 -0.00980 0.00302 0.000001000.00000 140 D61 -0.01751 0.00048 0.000001000.00000 141 D62 0.00872 -0.01152 0.000001000.00000 142 D63 -0.01596 0.00520 0.000001000.00000 143 D64 -0.02367 0.00266 0.000001000.00000 144 D65 -0.06677 0.03522 0.000001000.00000 145 D66 -0.03456 0.01794 0.000001000.00000 146 D67 -0.03801 0.01251 0.000001000.00000 147 D68 -0.01141 0.00755 0.000001000.00000 148 D69 -0.09664 0.10144 0.000001000.00000 149 D70 0.07986 -0.05130 0.000001000.00000 150 D71 0.08067 -0.07427 0.000001000.00000 151 D72 -0.00456 0.01962 0.000001000.00000 152 D73 0.17194 -0.13311 0.000001000.00000 153 D74 -0.10039 0.07841 0.000001000.00000 154 D75 -0.18562 0.17230 0.000001000.00000 155 D76 -0.00911 0.01956 0.000001000.00000 156 D77 -0.04570 0.03998 0.000001000.00000 157 D78 -0.03735 -0.03105 0.000001000.00000 158 D79 -0.13279 0.13235 0.000001000.00000 159 D80 -0.20149 0.17213 0.000001000.00000 160 D81 -0.19315 0.10111 0.000001000.00000 161 D82 0.04547 -0.02325 0.000001000.00000 162 D83 -0.02323 0.01654 0.000001000.00000 163 D84 -0.01489 -0.05449 0.000001000.00000 164 D85 0.08498 -0.08761 0.000001000.00000 165 D86 0.08313 -0.01740 0.000001000.00000 166 D87 0.03245 -0.04894 0.000001000.00000 167 D88 0.03061 0.02127 0.000001000.00000 168 D89 0.20652 -0.20235 0.000001000.00000 169 D90 0.20467 -0.13214 0.000001000.00000 170 D91 -0.04015 -0.05541 0.000001000.00000 171 D92 -0.04142 -0.00005 0.000001000.00000 172 D93 0.09874 0.00789 0.000001000.00000 173 D94 0.03422 0.06794 0.000001000.00000 174 D95 0.04049 0.01200 0.000001000.00000 RFO step: Lambda0=9.103764193D-06 Lambda=-3.12751199D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07020039 RMS(Int)= 0.00295197 Iteration 2 RMS(Cart)= 0.00329545 RMS(Int)= 0.00116366 Iteration 3 RMS(Cart)= 0.00000968 RMS(Int)= 0.00116363 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87698 -0.00035 0.00000 -0.00545 -0.00446 2.87252 R2 2.81319 0.00059 0.00000 0.00928 0.01040 2.82359 R3 2.12845 -0.00007 0.00000 0.00072 0.00072 2.12917 R4 2.12379 0.00017 0.00000 0.00209 0.00209 2.12588 R5 2.81397 0.00065 0.00000 0.01291 0.01207 2.82604 R6 2.12418 0.00008 0.00000 -0.00012 0.00193 2.12612 R7 2.12776 0.00004 0.00000 -0.00194 -0.00194 2.12582 R8 2.63935 -0.00323 0.00000 -0.04171 -0.04153 2.59782 R9 2.08359 -0.00034 0.00000 -0.00431 -0.00431 2.07928 R10 4.10711 0.00032 0.00000 0.00063 -0.00005 4.10705 R11 2.64096 -0.00024 0.00000 -0.00745 -0.00695 2.63402 R12 2.07861 -0.00040 0.00000 -0.00469 -0.00469 2.07393 R13 2.63120 0.00129 0.00000 0.02732 0.02763 2.65883 R14 2.07752 0.00010 0.00000 0.00162 0.00162 2.07915 R15 2.08234 0.00029 0.00000 0.00410 0.00410 2.08644 R16 4.10498 0.00054 0.00000 0.01619 0.01511 4.12009 R17 4.54659 0.00025 0.00000 -0.12781 -0.12658 4.42002 R18 2.06449 0.00001 0.00000 0.00018 0.00018 2.06467 R19 2.66382 -0.00015 0.00000 0.00055 -0.00008 2.66374 R20 2.81124 0.00041 0.00000 0.00052 0.00008 2.81132 R21 2.06471 0.00000 0.00000 0.00062 0.00062 2.06533 R22 2.81128 0.00086 0.00000 0.00940 0.00843 2.81970 R23 2.30512 0.00194 0.00000 0.00715 0.00715 2.31227 R24 2.66265 0.00089 0.00000 0.00591 0.00458 2.66723 R25 2.30622 0.00026 0.00000 -0.00140 -0.00140 2.30481 R26 2.66321 0.00053 0.00000 0.00151 0.00166 2.66487 A1 1.98180 -0.00053 0.00000 -0.01494 -0.01599 1.96581 A2 1.90681 -0.00010 0.00000 -0.00007 0.00001 1.90681 A3 1.92019 0.00021 0.00000 -0.00050 0.00013 1.92031 A4 1.87280 0.00032 0.00000 0.00939 0.01002 1.88281 A5 1.92279 0.00020 0.00000 0.00794 0.00787 1.93067 A6 1.85447 -0.00008 0.00000 -0.00077 -0.00099 1.85348 A7 1.98174 0.00027 0.00000 0.01065 0.00967 1.99140 A8 1.91585 -0.00003 0.00000 -0.01811 -0.01455 1.90130 A9 1.90712 -0.00018 0.00000 -0.00016 -0.00061 1.90651 A10 1.92532 -0.00009 0.00000 -0.01593 -0.01902 1.90630 A11 1.87250 -0.00002 0.00000 0.00797 0.00887 1.88137 A12 1.85659 0.00003 0.00000 0.01699 0.01684 1.87343 A13 2.09093 0.00035 0.00000 0.01604 0.01681 2.10774 A14 2.02149 -0.00002 0.00000 -0.00301 -0.00388 2.01761 A15 1.74021 -0.00004 0.00000 -0.00274 -0.00506 1.73515 A16 2.10405 -0.00037 0.00000 -0.00251 -0.00264 2.10141 A17 1.61435 0.00014 0.00000 -0.01053 -0.01015 1.60420 A18 1.70216 -0.00002 0.00000 -0.01372 -0.01228 1.68987 A19 2.06242 0.00044 0.00000 -0.00232 -0.00291 2.05951 A20 2.10748 -0.00036 0.00000 -0.00496 -0.00473 2.10275 A21 2.09990 -0.00006 0.00000 0.00358 0.00360 2.10350 A22 2.06086 -0.00016 0.00000 0.00611 0.00577 2.06663 A23 2.10220 -0.00014 0.00000 -0.01066 -0.01056 2.09164 A24 2.10744 0.00031 0.00000 0.00436 0.00450 2.11194 A25 2.08834 -0.00030 0.00000 -0.00893 -0.00874 2.07960 A26 2.02281 0.00001 0.00000 0.00982 0.01005 2.03286 A27 1.73737 0.00035 0.00000 -0.01267 -0.01489 1.72248 A28 2.10224 0.00034 0.00000 0.00082 0.00070 2.10294 A29 1.62389 -0.00039 0.00000 0.01393 0.01438 1.63827 A30 1.70300 -0.00007 0.00000 -0.00640 -0.00543 1.69758 A31 1.87903 0.00010 0.00000 0.06619 0.06261 1.94164 A32 1.56772 -0.00014 0.00000 0.02575 0.02695 1.59466 A33 1.87018 0.00010 0.00000 -0.00283 -0.00453 1.86565 A34 1.73265 -0.00001 0.00000 -0.03881 -0.03928 1.69338 A35 2.20054 0.00000 0.00000 -0.00504 -0.00517 2.19537 A36 2.10147 0.00004 0.00000 0.00764 0.00911 2.11059 A37 1.86868 -0.00001 0.00000 0.00296 0.00202 1.87069 A38 1.88001 -0.00025 0.00000 -0.00222 -0.00504 1.87496 A39 1.55569 0.00028 0.00000 -0.01518 -0.01258 1.54311 A40 1.74467 -0.00020 0.00000 0.05325 0.05240 1.79707 A41 2.19987 -0.00023 0.00000 0.00024 -0.00017 2.19970 A42 1.86544 0.00041 0.00000 0.00021 0.00089 1.86633 A43 2.10152 -0.00013 0.00000 -0.01663 -0.01704 2.08448 A44 2.35330 0.00011 0.00000 0.00264 0.00321 2.35651 A45 1.90489 -0.00053 0.00000 -0.00467 -0.00582 1.89907 A46 2.02498 0.00042 0.00000 0.00199 0.00257 2.02755 A47 1.60864 0.00003 0.00000 -0.00153 -0.00620 1.60244 A48 1.59550 -0.00021 0.00000 0.02669 0.02914 1.62465 A49 1.50285 0.00015 0.00000 -0.07157 -0.06999 1.43286 A50 2.35366 -0.00009 0.00000 -0.00056 0.00011 2.35378 A51 1.90268 0.00003 0.00000 -0.00103 -0.00166 1.90102 A52 2.02677 0.00007 0.00000 0.00200 0.00134 2.02811 A53 1.88283 0.00010 0.00000 0.00388 0.00341 1.88624 D1 -0.02232 -0.00010 0.00000 -0.07411 -0.07380 -0.09612 D2 2.14167 -0.00004 0.00000 -0.10114 -0.10274 2.03892 D3 -2.11177 -0.00013 0.00000 -0.09105 -0.09110 -2.20286 D4 2.06733 -0.00011 0.00000 -0.07196 -0.07147 1.99586 D5 -2.05187 -0.00005 0.00000 -0.09899 -0.10041 -2.15228 D6 -0.02212 -0.00013 0.00000 -0.08890 -0.08876 -0.11088 D7 -2.18637 -0.00014 0.00000 -0.07321 -0.07258 -2.25895 D8 -0.02239 -0.00008 0.00000 -0.10024 -0.10152 -0.12391 D9 2.00737 -0.00016 0.00000 -0.09015 -0.08987 1.91749 D10 0.58991 -0.00036 0.00000 0.03914 0.03837 0.62829 D11 -2.94230 -0.00015 0.00000 0.04402 0.04409 -2.89821 D12 -1.13919 -0.00004 0.00000 0.03268 0.03258 -1.10660 D13 -1.51897 -0.00013 0.00000 0.04202 0.04146 -1.47752 D14 1.23200 0.00008 0.00000 0.04691 0.04717 1.27917 D15 3.03511 0.00019 0.00000 0.03556 0.03567 3.07078 D16 2.75255 -0.00032 0.00000 0.03362 0.03283 2.78538 D17 -0.77967 -0.00011 0.00000 0.03851 0.03855 -0.74112 D18 1.02345 0.00000 0.00000 0.02717 0.02704 1.05049 D19 -0.55321 -0.00015 0.00000 0.05440 0.05522 -0.49798 D20 2.97030 0.00004 0.00000 0.02636 0.02651 2.99681 D21 1.16702 0.00008 0.00000 0.04446 0.04436 1.21138 D22 -2.71204 -0.00024 0.00000 0.08266 0.08175 -2.63029 D23 0.81148 -0.00005 0.00000 0.05462 0.05303 0.86451 D24 -0.99181 -0.00001 0.00000 0.07272 0.07089 -0.92092 D25 1.55583 -0.00022 0.00000 0.06635 0.06688 1.62271 D26 -1.20385 -0.00003 0.00000 0.03831 0.03816 -1.16568 D27 -3.00713 0.00001 0.00000 0.05641 0.05602 -2.95111 D28 -1.48474 -0.00020 0.00000 -0.10515 -0.10500 -1.58974 D29 0.71178 0.00006 0.00000 -0.11580 -0.11593 0.59586 D30 2.73708 0.00001 0.00000 -0.10504 -0.10598 2.63110 D31 0.59215 0.00004 0.00000 -0.00923 -0.00961 0.58254 D32 -2.72397 0.00016 0.00000 -0.03273 -0.03348 -2.75745 D33 -2.94961 -0.00007 0.00000 0.02032 0.02049 -2.92912 D34 0.01745 0.00005 0.00000 -0.00318 -0.00338 0.01407 D35 -1.19989 -0.00006 0.00000 -0.00253 -0.00036 -1.20025 D36 1.76717 0.00006 0.00000 -0.02603 -0.02423 1.74295 D37 2.99807 -0.00008 0.00000 0.08897 0.08799 3.08605 D38 -1.05142 -0.00010 0.00000 0.09291 0.09198 -0.95944 D39 0.88938 -0.00009 0.00000 0.07999 0.07793 0.96732 D40 -1.17664 0.00031 0.00000 0.10264 0.10223 -1.07441 D41 1.05706 0.00028 0.00000 0.10658 0.10622 1.16328 D42 2.99786 0.00030 0.00000 0.09366 0.09218 3.09004 D43 0.93984 -0.00004 0.00000 0.09638 0.09634 1.03618 D44 -3.10965 -0.00007 0.00000 0.10032 0.10033 -3.00932 D45 -1.16885 -0.00005 0.00000 0.08740 0.08629 -1.08256 D46 -0.00169 -0.00003 0.00000 -0.02208 -0.02179 -0.02348 D47 2.97069 0.00005 0.00000 -0.02285 -0.02319 2.94750 D48 -2.96954 -0.00013 0.00000 0.00220 0.00295 -2.96659 D49 0.00284 -0.00004 0.00000 0.00143 0.00155 0.00439 D50 -0.60207 0.00007 0.00000 0.00430 0.00468 -0.59740 D51 2.94811 -0.00006 0.00000 -0.00270 -0.00326 2.94486 D52 1.19189 0.00020 0.00000 -0.00381 -0.00578 1.18611 D53 2.70926 0.00003 0.00000 0.00658 0.00761 2.71687 D54 -0.02374 -0.00010 0.00000 -0.00041 -0.00032 -0.02406 D55 -1.77996 0.00016 0.00000 -0.00152 -0.00285 -1.78281 D56 1.09322 0.00010 0.00000 0.10422 0.10398 1.19719 D57 -2.95941 -0.00010 0.00000 0.09801 0.09788 -2.86153 D58 -0.85190 -0.00019 0.00000 0.08273 0.08252 -0.76937 D59 -1.01432 0.00044 0.00000 0.11227 0.11220 -0.90211 D60 1.21625 0.00024 0.00000 0.10607 0.10611 1.32235 D61 -2.95943 0.00015 0.00000 0.09079 0.09075 -2.86868 D62 -3.13082 0.00017 0.00000 0.10974 0.10958 -3.02124 D63 -0.90026 -0.00002 0.00000 0.10353 0.10349 -0.79677 D64 1.20725 -0.00012 0.00000 0.08825 0.08813 1.29538 D65 -0.03006 -0.00015 0.00000 0.15787 0.15968 0.12962 D66 -2.38606 -0.00004 0.00000 0.15646 0.15754 -2.22851 D67 1.87095 -0.00012 0.00000 0.15574 0.15851 2.02946 D68 -0.02610 0.00025 0.00000 -0.11068 -0.10989 -0.13599 D69 -1.81139 0.00019 0.00000 -0.08883 -0.08907 -1.90046 D70 1.83552 0.00010 0.00000 -0.05145 -0.05234 1.78318 D71 1.76747 0.00014 0.00000 -0.08123 -0.08033 1.68714 D72 -0.01782 0.00008 0.00000 -0.05938 -0.05951 -0.07733 D73 -2.65410 -0.00001 0.00000 -0.02199 -0.02278 -2.67687 D74 -1.87152 0.00022 0.00000 -0.06718 -0.06495 -1.93647 D75 2.62637 0.00016 0.00000 -0.04532 -0.04413 2.58224 D76 -0.00991 0.00007 0.00000 -0.00794 -0.00740 -0.01730 D77 1.23335 -0.00026 0.00000 -0.05624 -0.05556 1.17779 D78 -1.92200 -0.00014 0.00000 -0.01617 -0.01450 -1.93650 D79 -2.07319 0.00019 0.00000 -0.10102 -0.10032 -2.17351 D80 -0.42978 -0.00010 0.00000 -0.06484 -0.06525 -0.49503 D81 2.69806 0.00002 0.00000 -0.02477 -0.02419 2.67387 D82 1.53194 0.00012 0.00000 -0.10988 -0.11005 1.42189 D83 -3.10784 -0.00016 0.00000 -0.07370 -0.07498 3.10037 D84 0.02000 -0.00004 0.00000 -0.03363 -0.03392 -0.01392 D85 -1.19513 -0.00012 0.00000 0.05851 0.05696 -1.13818 D86 1.95322 -0.00030 0.00000 0.06598 0.06276 2.01597 D87 3.13158 0.00010 0.00000 0.03962 0.04053 -3.11107 D88 -0.00325 -0.00007 0.00000 0.04709 0.04633 0.04308 D89 0.46107 0.00006 0.00000 0.06899 0.06897 0.53004 D90 -2.67377 -0.00011 0.00000 0.07645 0.07477 -2.59899 D91 0.01579 0.00004 0.00000 -0.06810 -0.06761 -0.05181 D92 -3.12047 -0.00009 0.00000 -0.06222 -0.06305 3.09967 D93 -1.60943 -0.00009 0.00000 0.08918 0.09352 -1.51591 D94 -0.02197 0.00000 0.00000 0.06303 0.06304 0.04107 D95 3.10876 0.00009 0.00000 0.09466 0.09547 -3.07896 Item Value Threshold Converged? Maximum Force 0.003228 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.296743 0.001800 NO RMS Displacement 0.070134 0.001200 NO Predicted change in Energy=-9.974986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122398 0.848625 -0.231580 2 6 0 -1.185486 -0.668147 -0.153821 3 6 0 0.133597 -1.321431 0.110148 4 6 0 1.305521 -0.729400 -0.297176 5 6 0 1.372073 0.662858 -0.290710 6 6 0 0.231094 1.385739 0.103284 7 1 0 0.096793 -2.402356 0.312446 8 1 0 -1.912614 -0.962460 0.652712 9 1 0 -1.581178 -1.072936 -1.125959 10 1 0 -1.375724 1.177786 -1.278934 11 1 0 -1.905050 1.301564 0.437640 12 1 0 2.213169 -1.330147 -0.437633 13 1 0 2.340690 1.165335 -0.431494 14 1 0 0.295380 2.470233 0.300195 15 6 0 0.440951 -0.684468 2.165216 16 1 0 1.365582 -1.262481 2.233659 17 6 0 0.345229 0.721820 2.176859 18 1 0 1.172078 1.421323 2.323498 19 6 0 -1.005768 1.061037 2.711810 20 6 0 -0.835656 -1.216430 2.713404 21 8 0 -1.297143 -2.331239 2.891703 22 8 0 -1.622269 2.099094 2.910704 23 8 0 -1.669588 -0.134161 3.062527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520073 0.000000 3 C 2.530503 1.495474 0.000000 4 C 2.896421 2.495880 1.374707 0.000000 5 C 2.502078 2.886420 2.373165 1.393862 0.000000 6 C 1.494177 2.508236 2.708934 2.405946 1.406991 7 H 3.514437 2.206610 1.100308 2.152079 3.374266 8 H 2.164819 1.125092 2.147141 3.363480 3.784293 9 H 2.168592 1.124935 2.128419 3.022901 3.525948 10 H 1.126708 2.170147 3.233216 3.433698 2.965152 11 H 1.124968 2.178844 3.338179 3.869437 3.417306 12 H 3.989425 3.474140 2.150525 1.097474 2.168201 13 H 3.483281 3.984052 3.368774 2.163246 1.100237 14 H 2.218668 3.499788 3.799869 3.408062 2.185187 15 C 3.246393 2.832578 2.173360 2.610148 2.951923 16 H 4.089525 3.544184 2.455720 2.587065 3.174809 17 C 2.823223 3.115632 2.913925 3.024740 2.673347 18 H 3.481526 4.007630 3.674243 3.392838 2.729350 19 C 2.953348 3.351748 3.707149 4.195440 3.850688 20 C 3.608268 2.940063 2.779823 3.726315 4.174984 21 O 4.460601 3.471824 3.286910 4.416865 5.120262 22 O 3.418697 4.152073 4.756697 5.182936 4.612798 23 O 3.480866 3.296118 3.657544 4.526940 4.596862 6 7 8 9 10 6 C 0.000000 7 H 3.796242 0.000000 8 H 3.226669 2.495354 0.000000 9 H 3.292484 2.579138 1.812657 0.000000 10 H 2.129703 4.185477 2.932603 2.265251 0.000000 11 H 2.163791 4.212134 2.274230 2.861466 1.800592 12 H 3.405474 2.488232 4.283238 3.864844 4.458438 13 H 2.187455 4.279829 4.877869 4.568718 3.811829 14 H 1.104098 4.876649 4.096692 4.255517 2.637546 15 C 2.929397 2.549968 2.811444 3.882235 4.316303 16 H 3.583103 2.569085 3.651845 4.472846 5.080154 17 C 2.180259 3.646674 3.202761 4.223837 3.887427 18 H 2.411652 4.452088 4.241376 5.069566 4.419063 19 C 2.905110 4.355189 3.026019 4.428703 4.009555 20 C 3.836921 2.835573 2.338971 3.913707 4.686438 21 O 4.891494 2.932691 2.695448 4.219670 5.451022 22 O 3.438813 5.474410 3.815225 5.134015 4.296819 23 O 3.831424 3.978411 2.559756 4.293313 4.544870 11 12 13 14 15 11 H 0.000000 12 H 4.965052 0.000000 13 H 4.335927 2.498745 0.000000 14 H 2.495309 4.320323 2.534052 0.000000 15 C 3.525985 3.214418 3.711291 3.667647 0.000000 16 H 4.527366 2.803352 3.734724 4.337830 1.092577 17 C 2.902541 3.812524 3.313922 2.565405 1.409591 18 H 3.611027 4.034638 3.003526 2.441837 2.234716 19 C 2.457318 5.098853 4.592387 3.081348 2.332070 20 C 3.558511 4.386034 5.064816 4.549099 1.487689 21 O 4.425973 4.940542 6.041812 5.683852 2.502120 22 O 2.613822 6.138537 5.267564 3.260349 3.544128 23 O 3.001131 5.362584 5.475327 4.274862 2.358470 16 17 18 19 20 16 H 0.000000 17 C 2.231994 0.000000 18 H 2.692270 1.092926 0.000000 19 C 3.354201 1.492123 2.241340 0.000000 20 C 2.253380 2.332206 3.337778 2.283812 0.000000 21 O 2.943700 3.539711 4.527872 3.409515 1.219655 22 O 4.548167 2.511266 2.934716 1.223599 3.413266 23 O 3.342511 2.361482 3.322764 1.411438 1.410190 21 22 23 21 O 0.000000 22 O 4.442287 0.000000 23 O 2.234960 2.238910 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.055779 -0.919926 1.360389 2 6 0 0.864804 0.582003 1.495888 3 6 0 1.268773 1.360637 0.284699 4 6 0 2.250264 0.893149 -0.556697 5 6 0 2.363084 -0.485501 -0.728300 6 6 0 1.488623 -1.323039 -0.011731 7 1 0 1.010636 2.430139 0.299122 8 1 0 -0.215494 0.793157 1.728698 9 1 0 1.474252 0.956238 2.364220 10 1 0 1.846771 -1.260874 2.086721 11 1 0 0.110603 -1.456237 1.651191 12 1 0 2.795748 1.583022 -1.213184 13 1 0 3.006831 -0.887187 -1.525018 14 1 0 1.417995 -2.397858 -0.254234 15 6 0 -0.301788 0.734355 -1.080806 16 1 0 0.074247 1.400943 -1.860538 17 6 0 -0.275038 -0.674507 -1.117368 18 1 0 0.061706 -1.289616 -1.955659 19 6 0 -1.400629 -1.152870 -0.262590 20 6 0 -1.453847 1.130041 -0.226751 21 8 0 -1.909266 2.191146 0.165943 22 8 0 -1.821784 -2.249447 0.079961 23 8 0 -2.111882 -0.033920 0.221381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213440 0.8809762 0.6743004 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 470.5723165026 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999633 -0.025910 0.001660 -0.007678 Ang= -3.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.486466215970E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.005199038 0.001775666 0.000556741 2 6 0.001434056 -0.002228214 0.002068035 3 6 -0.020525152 -0.008312861 0.003178382 4 6 0.013324963 0.006357801 -0.003451577 5 6 -0.009327119 0.015395653 0.003477206 6 6 0.008306692 -0.007482468 -0.004986574 7 1 -0.001220818 -0.002409266 -0.000059149 8 1 -0.001707095 -0.001532939 -0.002552989 9 1 0.000062399 -0.000490667 0.000636454 10 1 0.000970382 0.000299145 0.000625027 11 1 0.001262436 0.000070921 -0.000163844 12 1 0.002440331 -0.000496902 -0.001512622 13 1 -0.001352027 0.000965554 0.000151939 14 1 -0.000161961 -0.002339749 -0.000966618 15 6 -0.000912870 0.002743720 0.002974891 16 1 -0.000596004 -0.000379209 -0.000236056 17 6 -0.000086026 -0.000245958 0.001726252 18 1 0.000387623 -0.000092947 -0.001457028 19 6 -0.001201952 0.002477810 0.001488022 20 6 0.000825650 0.002574318 -0.000245898 21 8 -0.000235080 -0.001530521 0.001746409 22 8 0.003903774 -0.006820743 -0.001023365 23 8 -0.000791242 0.001701856 -0.001973638 ------------------------------------------------------------------- Cartesian Forces: Max 0.020525152 RMS 0.004527787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018510832 RMS 0.002295949 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 12 15 17 18 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04969 0.00107 0.00382 0.00950 0.01484 Eigenvalues --- 0.01655 0.01771 0.02067 0.02546 0.02892 Eigenvalues --- 0.03005 0.03437 0.03584 0.03597 0.04070 Eigenvalues --- 0.04484 0.04764 0.04992 0.05397 0.06195 Eigenvalues --- 0.06702 0.06934 0.07332 0.07391 0.08173 Eigenvalues --- 0.08394 0.08512 0.09228 0.09643 0.10091 Eigenvalues --- 0.11087 0.12344 0.12959 0.14143 0.15619 Eigenvalues --- 0.15980 0.17595 0.19077 0.19766 0.24875 Eigenvalues --- 0.25505 0.26225 0.27605 0.29790 0.31399 Eigenvalues --- 0.35146 0.35604 0.35637 0.36104 0.36155 Eigenvalues --- 0.36186 0.36195 0.36338 0.36637 0.36761 Eigenvalues --- 0.38220 0.38254 0.39478 0.44288 0.49731 Eigenvalues --- 0.59947 0.88299 0.935571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D32 D89 D31 1 0.47464 0.43657 -0.18988 -0.18573 -0.17690 D75 D19 D22 D25 D80 1 0.17583 0.16894 0.16237 0.15900 0.15773 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00184 0.00495 0.00133 -0.04969 2 R2 0.02117 -0.00899 -0.00108 0.00107 3 R3 -0.01566 0.00047 0.00008 0.00382 4 R4 -0.01352 0.00654 0.00043 0.00950 5 R5 -0.00007 -0.00621 0.00031 0.01484 6 R6 -0.01059 0.01058 -0.00063 0.01655 7 R7 -0.01352 0.00083 -0.00020 0.01771 8 R8 0.06795 -0.06420 0.00028 0.02067 9 R9 -0.00807 -0.00047 0.00060 0.02546 10 R10 -0.25566 0.43657 0.00016 0.02892 11 R11 -0.03980 0.08563 -0.00043 0.03005 12 R12 -0.00759 0.00584 -0.00041 0.03437 13 R13 0.06248 -0.08124 -0.00015 0.03584 14 R14 -0.00794 0.00387 -0.00024 0.03597 15 R15 -0.00856 0.00015 -0.00034 0.04070 16 R16 -0.31477 0.47464 0.00028 0.04484 17 R17 0.23766 -0.07243 0.00009 0.04764 18 R18 -0.00523 -0.00157 -0.00090 0.04992 19 R19 0.00578 -0.07257 0.00042 0.05397 20 R20 0.01431 0.02113 -0.00128 0.06195 21 R21 -0.00527 -0.00486 0.00126 0.06702 22 R22 0.01611 0.02353 -0.00028 0.06934 23 R23 0.01456 0.01206 -0.00022 0.07332 24 R24 -0.00073 0.02468 0.00002 0.07391 25 R25 0.01497 0.01189 0.00124 0.08173 26 R26 0.00311 0.02040 0.00081 0.08394 27 A1 -0.00936 0.02097 -0.00008 0.08512 28 A2 0.00009 -0.00443 -0.00126 0.09228 29 A3 -0.00119 -0.00346 0.00134 0.09643 30 A4 -0.00978 0.00105 0.00025 0.10091 31 A5 0.00917 -0.00853 -0.00103 0.11087 32 A6 0.01208 -0.00717 0.00012 0.12344 33 A7 -0.03441 0.02138 -0.00007 0.12959 34 A8 0.02918 -0.00589 -0.00199 0.14143 35 A9 -0.00338 -0.00938 0.00142 0.15619 36 A10 -0.01680 -0.00082 0.00071 0.15980 37 A11 0.02555 -0.01648 -0.00216 0.17595 38 A12 0.00148 0.01083 0.00455 0.19077 39 A13 -0.03477 0.03876 0.00135 0.19766 40 A14 -0.00711 0.00284 -0.00038 0.24875 41 A15 0.05795 -0.06122 -0.00227 0.25505 42 A16 -0.01597 0.01297 -0.00195 0.26225 43 A17 0.10113 -0.08257 0.00135 0.27605 44 A18 0.00068 -0.00730 -0.00395 0.29790 45 A19 -0.02622 0.02372 -0.00179 0.31399 46 A20 0.00959 0.00609 -0.00085 0.35146 47 A21 0.01936 -0.03147 0.00015 0.35604 48 A22 -0.02927 0.01658 -0.00040 0.35637 49 A23 0.01738 -0.02731 0.00111 0.36104 50 A24 0.01348 0.01017 -0.00047 0.36155 51 A25 -0.03705 0.04723 -0.00003 0.36186 52 A26 -0.01139 0.00013 0.00058 0.36195 53 A27 0.04023 -0.05045 -0.00016 0.36338 54 A28 -0.01536 0.01200 -0.00091 0.36637 55 A29 0.08682 -0.07765 -0.00068 0.36761 56 A30 0.03568 -0.02326 -0.00637 0.38220 57 A31 -0.04634 0.07766 -0.00244 0.38254 58 A32 0.09044 -0.07997 0.02592 0.39478 59 A33 -0.00659 0.00352 0.00486 0.44288 60 A34 0.08829 -0.07361 0.00058 0.49731 61 A35 -0.05006 0.04647 0.00306 0.59947 62 A36 -0.02443 0.00529 0.00738 0.88299 63 A37 -0.00990 0.02107 -0.00527 0.93557 64 A38 0.02126 -0.02616 0.000001000.00000 65 A39 0.06886 -0.07291 0.000001000.00000 66 A40 0.07477 -0.04964 0.000001000.00000 67 A41 -0.05282 0.04951 0.000001000.00000 68 A42 -0.00872 0.01331 0.000001000.00000 69 A43 -0.02853 0.01913 0.000001000.00000 70 A44 -0.02980 0.01023 0.000001000.00000 71 A45 0.01972 -0.01611 0.000001000.00000 72 A46 0.01009 0.00541 0.000001000.00000 73 A47 -0.08049 0.04895 0.000001000.00000 74 A48 0.01016 -0.02112 0.000001000.00000 75 A49 0.08884 0.01515 0.000001000.00000 76 A50 -0.02707 0.01374 0.000001000.00000 77 A51 0.02061 -0.01859 0.000001000.00000 78 A52 0.00637 0.00596 0.000001000.00000 79 A53 -0.02367 -0.00255 0.000001000.00000 80 D1 0.01979 -0.00911 0.000001000.00000 81 D2 -0.00388 0.00016 0.000001000.00000 82 D3 0.01251 0.00454 0.000001000.00000 83 D4 0.00152 0.00267 0.000001000.00000 84 D5 -0.02214 0.01194 0.000001000.00000 85 D6 -0.00575 0.01632 0.000001000.00000 86 D7 0.01548 -0.01052 0.000001000.00000 87 D8 -0.00819 -0.00124 0.000001000.00000 88 D9 0.00821 0.00314 0.000001000.00000 89 D10 0.12892 -0.13896 0.000001000.00000 90 D11 -0.04723 0.02431 0.000001000.00000 91 D12 0.01262 -0.02987 0.000001000.00000 92 D13 0.14124 -0.14718 0.000001000.00000 93 D14 -0.03492 0.01609 0.000001000.00000 94 D15 0.02494 -0.03809 0.000001000.00000 95 D16 0.12743 -0.13460 0.000001000.00000 96 D17 -0.04873 0.02866 0.000001000.00000 97 D18 0.01113 -0.02551 0.000001000.00000 98 D19 -0.19081 0.16894 0.000001000.00000 99 D20 -0.01362 0.00235 0.000001000.00000 100 D21 -0.04296 0.04214 0.000001000.00000 101 D22 -0.19223 0.16237 0.000001000.00000 102 D23 -0.01504 -0.00422 0.000001000.00000 103 D24 -0.04437 0.03557 0.000001000.00000 104 D25 -0.19907 0.15900 0.000001000.00000 105 D26 -0.02188 -0.00759 0.000001000.00000 106 D27 -0.05122 0.03220 0.000001000.00000 107 D28 0.05321 -0.00040 0.000001000.00000 108 D29 0.01849 0.02185 0.000001000.00000 109 D30 0.04069 0.00787 0.000001000.00000 110 D31 0.21641 -0.17690 0.000001000.00000 111 D32 0.23394 -0.18988 0.000001000.00000 112 D33 0.03227 -0.00402 0.000001000.00000 113 D34 0.04980 -0.01700 0.000001000.00000 114 D35 0.09165 -0.06038 0.000001000.00000 115 D36 0.10919 -0.07336 0.000001000.00000 116 D37 0.01177 -0.02180 0.000001000.00000 117 D38 -0.00738 -0.00311 0.000001000.00000 118 D39 0.01303 -0.00686 0.000001000.00000 119 D40 0.00615 -0.00857 0.000001000.00000 120 D41 -0.01299 0.01012 0.000001000.00000 121 D42 0.00742 0.00638 0.000001000.00000 122 D43 0.00617 -0.00940 0.000001000.00000 123 D44 -0.01297 0.00929 0.000001000.00000 124 D45 0.00744 0.00555 0.000001000.00000 125 D46 -0.05154 0.01210 0.000001000.00000 126 D47 -0.03990 0.00952 0.000001000.00000 127 D48 -0.06792 0.02063 0.000001000.00000 128 D49 -0.05628 0.01805 0.000001000.00000 129 D50 -0.11408 0.14709 0.000001000.00000 130 D51 0.06868 -0.02065 0.000001000.00000 131 D52 -0.02361 0.05204 0.000001000.00000 132 D53 -0.12619 0.15349 0.000001000.00000 133 D54 0.05657 -0.01425 0.000001000.00000 134 D55 -0.03572 0.05845 0.000001000.00000 135 D56 -0.00417 0.00500 0.000001000.00000 136 D57 -0.03044 0.02522 0.000001000.00000 137 D58 -0.03517 0.02177 0.000001000.00000 138 D59 0.00829 -0.01817 0.000001000.00000 139 D60 -0.01798 0.00205 0.000001000.00000 140 D61 -0.02271 -0.00140 0.000001000.00000 141 D62 0.00180 -0.01196 0.000001000.00000 142 D63 -0.02447 0.00826 0.000001000.00000 143 D64 -0.02920 0.00481 0.000001000.00000 144 D65 -0.08370 0.05244 0.000001000.00000 145 D66 -0.04876 0.03541 0.000001000.00000 146 D67 -0.05320 0.02680 0.000001000.00000 147 D68 -0.00756 0.00886 0.000001000.00000 148 D69 -0.09111 0.10322 0.000001000.00000 149 D70 0.08281 -0.05306 0.000001000.00000 150 D71 0.08231 -0.07140 0.000001000.00000 151 D72 -0.00125 0.02296 0.000001000.00000 152 D73 0.17268 -0.13333 0.000001000.00000 153 D74 -0.09963 0.08147 0.000001000.00000 154 D75 -0.18319 0.17583 0.000001000.00000 155 D76 -0.00926 0.01954 0.000001000.00000 156 D77 -0.04015 0.01905 0.000001000.00000 157 D78 -0.03606 -0.03510 0.000001000.00000 158 D79 -0.12646 0.13659 0.000001000.00000 159 D80 -0.19667 0.15773 0.000001000.00000 160 D81 -0.19258 0.10357 0.000001000.00000 161 D82 0.05363 -0.02073 0.000001000.00000 162 D83 -0.01659 0.00041 0.000001000.00000 163 D84 -0.01250 -0.05374 0.000001000.00000 164 D85 0.08221 -0.07567 0.000001000.00000 165 D86 0.08104 -0.02490 0.000001000.00000 166 D87 0.02982 -0.03035 0.000001000.00000 167 D88 0.02865 0.02042 0.000001000.00000 168 D89 0.19960 -0.18573 0.000001000.00000 169 D90 0.19843 -0.13496 0.000001000.00000 170 D91 -0.03586 -0.05376 0.000001000.00000 171 D92 -0.03644 -0.01384 0.000001000.00000 172 D93 0.08814 0.00629 0.000001000.00000 173 D94 0.02994 0.06641 0.000001000.00000 174 D95 0.03382 0.02340 0.000001000.00000 RFO step: Lambda0=3.538187362D-05 Lambda=-2.79094924D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02808892 RMS(Int)= 0.00048839 Iteration 2 RMS(Cart)= 0.00053793 RMS(Int)= 0.00018482 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00018482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87252 0.00263 0.00000 0.00358 0.00378 2.87630 R2 2.82359 -0.00350 0.00000 -0.01208 -0.01189 2.81169 R3 2.12917 -0.00071 0.00000 -0.00164 -0.00164 2.12753 R4 2.12588 -0.00095 0.00000 -0.00242 -0.00242 2.12346 R5 2.82604 -0.00467 0.00000 -0.01174 -0.01183 2.81420 R6 2.12612 -0.00018 0.00000 -0.00163 -0.00129 2.12483 R7 2.12582 -0.00040 0.00000 -0.00002 -0.00002 2.12580 R8 2.59782 0.01851 0.00000 0.04304 0.04303 2.64085 R9 2.07928 0.00240 0.00000 0.00484 0.00484 2.08412 R10 4.10705 0.00140 0.00000 -0.00332 -0.00333 4.10373 R11 2.63402 0.00490 0.00000 0.00695 0.00695 2.64097 R12 2.07393 0.00248 0.00000 0.00491 0.00491 2.07884 R13 2.65883 -0.01454 0.00000 -0.02993 -0.02992 2.62891 R14 2.07915 -0.00077 0.00000 -0.00176 -0.00176 2.07739 R15 2.08644 -0.00248 0.00000 -0.00496 -0.00496 2.08148 R16 4.12009 0.00120 0.00000 -0.01449 -0.01470 4.10539 R17 4.42002 0.00144 0.00000 0.05945 0.05960 4.47962 R18 2.06467 -0.00032 0.00000 -0.00076 -0.00076 2.06392 R19 2.66374 -0.00094 0.00000 -0.00093 -0.00097 2.66277 R20 2.81132 0.00010 0.00000 -0.00103 -0.00111 2.81022 R21 2.06533 0.00004 0.00000 -0.00013 -0.00013 2.06520 R22 2.81970 -0.00217 0.00000 -0.00684 -0.00699 2.81271 R23 2.31227 -0.00792 0.00000 -0.00711 -0.00711 2.30516 R24 2.66723 -0.00209 0.00000 -0.00392 -0.00416 2.66307 R25 2.30481 0.00174 0.00000 0.00140 0.00140 2.30621 R26 2.66487 -0.00109 0.00000 -0.00231 -0.00231 2.66257 A1 1.96581 0.00382 0.00000 0.01255 0.01249 1.97830 A2 1.90681 0.00032 0.00000 0.00042 0.00043 1.90725 A3 1.92031 -0.00170 0.00000 -0.00053 -0.00045 1.91987 A4 1.88281 -0.00238 0.00000 -0.00889 -0.00888 1.87394 A5 1.93067 -0.00104 0.00000 -0.00669 -0.00672 1.92395 A6 1.85348 0.00081 0.00000 0.00247 0.00242 1.85590 A7 1.99140 -0.00231 0.00000 -0.00760 -0.00774 1.98366 A8 1.90130 0.00117 0.00000 0.00753 0.00821 1.90950 A9 1.90651 0.00099 0.00000 0.00238 0.00222 1.90873 A10 1.90630 0.00056 0.00000 0.01110 0.01056 1.91686 A11 1.88137 0.00048 0.00000 -0.00418 -0.00398 1.87739 A12 1.87343 -0.00085 0.00000 -0.00969 -0.00974 1.86369 A13 2.10774 -0.00237 0.00000 -0.01302 -0.01289 2.09484 A14 2.01761 0.00008 0.00000 -0.00118 -0.00139 2.01622 A15 1.73515 0.00078 0.00000 0.00519 0.00488 1.74003 A16 2.10141 0.00239 0.00000 0.00732 0.00721 2.10862 A17 1.60420 -0.00168 0.00000 0.00154 0.00158 1.60578 A18 1.68987 0.00073 0.00000 0.01298 0.01318 1.70305 A19 2.05951 -0.00283 0.00000 0.00087 0.00075 2.06027 A20 2.10275 0.00258 0.00000 0.00557 0.00560 2.10835 A21 2.10350 0.00028 0.00000 -0.00391 -0.00393 2.09957 A22 2.06663 0.00144 0.00000 -0.00446 -0.00454 2.06209 A23 2.09164 0.00079 0.00000 0.00932 0.00934 2.10099 A24 2.11194 -0.00216 0.00000 -0.00512 -0.00509 2.10685 A25 2.07960 0.00218 0.00000 0.00602 0.00604 2.08564 A26 2.03286 0.00001 0.00000 -0.00498 -0.00497 2.02789 A27 1.72248 -0.00192 0.00000 0.00686 0.00650 1.72898 A28 2.10294 -0.00247 0.00000 -0.00599 -0.00604 2.09690 A29 1.63827 0.00202 0.00000 -0.00039 -0.00032 1.63795 A30 1.69758 0.00049 0.00000 0.00638 0.00654 1.70411 A31 1.94164 -0.00104 0.00000 -0.02909 -0.02946 1.91218 A32 1.59466 0.00094 0.00000 -0.00830 -0.00817 1.58649 A33 1.86565 -0.00021 0.00000 0.00220 0.00202 1.86766 A34 1.69338 -0.00112 0.00000 0.01408 0.01403 1.70741 A35 2.19537 -0.00046 0.00000 -0.00036 -0.00034 2.19503 A36 2.11059 -0.00023 0.00000 -0.00359 -0.00334 2.10724 A37 1.87069 0.00078 0.00000 0.00086 0.00061 1.87130 A38 1.87496 0.00091 0.00000 0.00438 0.00405 1.87902 A39 1.54311 -0.00159 0.00000 0.00220 0.00256 1.54567 A40 1.79707 0.00095 0.00000 -0.01622 -0.01640 1.78067 A41 2.19970 0.00128 0.00000 0.00108 0.00104 2.20074 A42 1.86633 -0.00175 0.00000 -0.00325 -0.00314 1.86319 A43 2.08448 0.00051 0.00000 0.00701 0.00696 2.09144 A44 2.35651 -0.00096 0.00000 -0.00320 -0.00308 2.35343 A45 1.89907 0.00242 0.00000 0.00660 0.00632 1.90539 A46 2.02755 -0.00146 0.00000 -0.00330 -0.00318 2.02437 A47 1.60244 0.00018 0.00000 0.00394 0.00323 1.60567 A48 1.62465 0.00018 0.00000 -0.00951 -0.00916 1.61549 A49 1.43286 -0.00031 0.00000 0.01973 0.02000 1.45286 A50 2.35378 0.00046 0.00000 -0.00042 -0.00025 2.35353 A51 1.90102 -0.00042 0.00000 0.00079 0.00065 1.90167 A52 2.02811 -0.00004 0.00000 -0.00012 -0.00021 2.02790 A53 1.88624 -0.00101 0.00000 -0.00302 -0.00320 1.88304 D1 -0.09612 0.00058 0.00000 0.02562 0.02574 -0.07038 D2 2.03892 0.00060 0.00000 0.04038 0.04019 2.07912 D3 -2.20286 0.00080 0.00000 0.03437 0.03441 -2.16845 D4 1.99586 0.00026 0.00000 0.02277 0.02289 2.01875 D5 -2.15228 0.00028 0.00000 0.03753 0.03734 -2.11494 D6 -0.11088 0.00048 0.00000 0.03151 0.03155 -0.07932 D7 -2.25895 0.00046 0.00000 0.02569 0.02580 -2.23315 D8 -0.12391 0.00047 0.00000 0.04045 0.04025 -0.08366 D9 1.91749 0.00067 0.00000 0.03444 0.03447 1.95196 D10 0.62829 0.00220 0.00000 -0.00414 -0.00426 0.62403 D11 -2.89821 0.00090 0.00000 -0.01895 -0.01896 -2.91717 D12 -1.10660 0.00043 0.00000 -0.00923 -0.00928 -1.11588 D13 -1.47752 0.00102 0.00000 -0.00647 -0.00651 -1.48403 D14 1.27917 -0.00028 0.00000 -0.02127 -0.02121 1.25796 D15 3.07078 -0.00075 0.00000 -0.01155 -0.01153 3.05925 D16 2.78538 0.00198 0.00000 -0.00071 -0.00081 2.78457 D17 -0.74112 0.00068 0.00000 -0.01552 -0.01551 -0.75663 D18 1.05049 0.00021 0.00000 -0.00579 -0.00583 1.04466 D19 -0.49798 0.00133 0.00000 -0.02006 -0.01986 -0.51784 D20 2.99681 0.00048 0.00000 -0.00102 -0.00097 2.99584 D21 1.21138 -0.00078 0.00000 -0.01825 -0.01823 1.19315 D22 -2.63029 0.00099 0.00000 -0.03286 -0.03302 -2.66330 D23 0.86451 0.00014 0.00000 -0.01382 -0.01413 0.85038 D24 -0.92092 -0.00112 0.00000 -0.03105 -0.03139 -0.95231 D25 1.62271 0.00143 0.00000 -0.02499 -0.02486 1.59785 D26 -1.16568 0.00059 0.00000 -0.00594 -0.00597 -1.17165 D27 -2.95111 -0.00068 0.00000 -0.02317 -0.02323 -2.97435 D28 -1.58974 0.00219 0.00000 0.04212 0.04197 -1.54778 D29 0.59586 0.00046 0.00000 0.04505 0.04496 0.64082 D30 2.63110 0.00086 0.00000 0.04063 0.04039 2.67149 D31 0.58254 -0.00028 0.00000 0.00752 0.00752 0.59006 D32 -2.75745 -0.00009 0.00000 0.02128 0.02123 -2.73622 D33 -2.92912 0.00008 0.00000 -0.01440 -0.01440 -2.94351 D34 0.01407 0.00027 0.00000 -0.00064 -0.00068 0.01339 D35 -1.20025 0.00023 0.00000 0.00259 0.00295 -1.19730 D36 1.74295 0.00042 0.00000 0.01635 0.01666 1.75960 D37 3.08605 0.00052 0.00000 -0.02944 -0.02956 3.05650 D38 -0.95944 0.00035 0.00000 -0.03260 -0.03268 -0.99212 D39 0.96732 0.00072 0.00000 -0.02593 -0.02626 0.94106 D40 -1.07441 -0.00216 0.00000 -0.04170 -0.04172 -1.11613 D41 1.16328 -0.00233 0.00000 -0.04486 -0.04484 1.11844 D42 3.09004 -0.00196 0.00000 -0.03819 -0.03842 3.05162 D43 1.03618 0.00008 0.00000 -0.03260 -0.03260 1.00358 D44 -3.00932 -0.00009 0.00000 -0.03576 -0.03572 -3.04504 D45 -1.08256 0.00028 0.00000 -0.02909 -0.02930 -1.11186 D46 -0.02348 -0.00016 0.00000 0.00594 0.00599 -0.01750 D47 2.94750 0.00008 0.00000 0.00369 0.00362 2.95112 D48 -2.96659 -0.00062 0.00000 -0.00895 -0.00878 -2.97536 D49 0.00439 -0.00038 0.00000 -0.01119 -0.01114 -0.00675 D50 -0.59740 0.00026 0.00000 -0.00527 -0.00522 -0.60262 D51 2.94486 0.00100 0.00000 0.00977 0.00968 2.95454 D52 1.18611 -0.00037 0.00000 0.00360 0.00331 1.18941 D53 2.71687 -0.00029 0.00000 -0.00447 -0.00431 2.71256 D54 -0.02406 0.00045 0.00000 0.01057 0.01059 -0.01347 D55 -1.78281 -0.00092 0.00000 0.00440 0.00422 -1.77859 D56 1.19719 -0.00102 0.00000 -0.04123 -0.04131 1.15588 D57 -2.86153 -0.00006 0.00000 -0.03835 -0.03838 -2.89991 D58 -0.76937 0.00017 0.00000 -0.03220 -0.03221 -0.80158 D59 -0.90211 -0.00338 0.00000 -0.04847 -0.04854 -0.95065 D60 1.32235 -0.00241 0.00000 -0.04559 -0.04561 1.27674 D61 -2.86868 -0.00218 0.00000 -0.03944 -0.03944 -2.90811 D62 -3.02124 -0.00132 0.00000 -0.04329 -0.04335 -3.06459 D63 -0.79677 -0.00036 0.00000 -0.04041 -0.04042 -0.83719 D64 1.29538 -0.00013 0.00000 -0.03426 -0.03424 1.26114 D65 0.12962 0.00048 0.00000 -0.06054 -0.06017 0.06945 D66 -2.22851 -0.00003 0.00000 -0.05960 -0.05938 -2.28789 D67 2.02946 0.00004 0.00000 -0.06055 -0.06009 1.96936 D68 -0.13599 -0.00164 0.00000 0.03799 0.03815 -0.09784 D69 -1.90046 -0.00087 0.00000 0.03107 0.03102 -1.86944 D70 1.78318 -0.00094 0.00000 0.02005 0.01991 1.80309 D71 1.68714 -0.00079 0.00000 0.02858 0.02878 1.71592 D72 -0.07733 -0.00002 0.00000 0.02165 0.02165 -0.05568 D73 -2.67687 -0.00009 0.00000 0.01063 0.01054 -2.66634 D74 -1.93647 -0.00061 0.00000 0.02111 0.02146 -1.91501 D75 2.58224 0.00017 0.00000 0.01418 0.01432 2.59657 D76 -0.01730 0.00009 0.00000 0.00316 0.00321 -0.01409 D77 1.17779 0.00090 0.00000 0.02406 0.02413 1.20192 D78 -1.93650 0.00066 0.00000 0.01145 0.01166 -1.92484 D79 -2.17351 0.00003 0.00000 0.03545 0.03558 -2.13793 D80 -0.49503 0.00052 0.00000 0.02587 0.02581 -0.46921 D81 2.67387 0.00029 0.00000 0.01326 0.01334 2.68721 D82 1.42189 -0.00005 0.00000 0.04149 0.04154 1.46343 D83 3.10037 0.00045 0.00000 0.03191 0.03177 3.13214 D84 -0.01392 0.00021 0.00000 0.01930 0.01930 0.00537 D85 -1.13818 0.00061 0.00000 -0.01634 -0.01652 -1.15470 D86 2.01597 0.00045 0.00000 -0.02777 -0.02822 1.98775 D87 -3.11107 -0.00014 0.00000 -0.01303 -0.01292 -3.12399 D88 0.04308 -0.00031 0.00000 -0.02447 -0.02462 0.01846 D89 0.53004 -0.00056 0.00000 -0.02128 -0.02128 0.50876 D90 -2.59899 -0.00072 0.00000 -0.03272 -0.03298 -2.63198 D91 -0.05181 0.00042 0.00000 0.03659 0.03673 -0.01509 D92 3.09967 0.00029 0.00000 0.02760 0.02751 3.12718 D93 -1.51591 -0.00060 0.00000 -0.04575 -0.04507 -1.56098 D94 0.04107 -0.00046 0.00000 -0.03486 -0.03483 0.00624 D95 -3.07896 -0.00065 0.00000 -0.04481 -0.04467 -3.12363 Item Value Threshold Converged? Maximum Force 0.018511 0.000450 NO RMS Force 0.002296 0.000300 NO Maximum Displacement 0.119246 0.001800 NO RMS Displacement 0.028160 0.001200 NO Predicted change in Energy=-1.504210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122278 0.827126 -0.217918 2 6 0 -1.180861 -0.692917 -0.165587 3 6 0 0.135036 -1.332385 0.112345 4 6 0 1.316247 -0.708752 -0.298471 5 6 0 1.360362 0.688039 -0.286401 6 6 0 0.219923 1.377265 0.113208 7 1 0 0.105291 -2.418878 0.299349 8 1 0 -1.930918 -1.011440 0.609174 9 1 0 -1.547544 -1.086255 -1.153655 10 1 0 -1.380293 1.173455 -1.257629 11 1 0 -1.900864 1.265433 0.463523 12 1 0 2.235891 -1.291701 -0.455275 13 1 0 2.314642 1.215330 -0.427057 14 1 0 0.267323 2.460846 0.305162 15 6 0 0.424095 -0.695742 2.168306 16 1 0 1.333593 -1.295650 2.244308 17 6 0 0.362973 0.711988 2.176363 18 1 0 1.207994 1.392344 2.308241 19 6 0 -0.975044 1.080253 2.714407 20 6 0 -0.864136 -1.195434 2.718072 21 8 0 -1.341312 -2.299561 2.924407 22 8 0 -1.559167 2.130768 2.922298 23 8 0 -1.681671 -0.094373 3.041329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522072 0.000000 3 C 2.520595 1.489211 0.000000 4 C 2.883022 2.500691 1.397479 0.000000 5 C 2.487476 2.894728 2.396359 1.397540 0.000000 6 C 1.487884 2.515069 2.710979 2.392252 1.391158 7 H 3.508709 2.202111 1.102870 2.179068 3.401653 8 H 2.172167 1.124410 2.148956 3.385192 3.810881 9 H 2.171977 1.124922 2.120002 3.012499 3.515134 10 H 1.125840 2.171561 3.233000 3.425495 2.947898 11 H 1.123686 2.179293 3.319168 3.850694 3.395786 12 H 3.977822 3.480899 2.176566 1.100074 2.171277 13 H 3.465092 3.991030 3.395952 2.171501 1.099305 14 H 2.207633 3.502151 3.800432 3.392781 2.165069 15 C 3.225595 2.832481 2.171600 2.623184 2.969349 16 H 4.074314 3.534594 2.446049 2.609689 3.215623 17 C 2.819895 3.137182 2.914033 3.008659 2.657172 18 H 3.482975 4.021786 3.660238 3.349815 2.692847 19 C 2.946910 3.388341 3.718040 4.186643 3.822669 20 C 3.574552 2.944202 2.794086 3.753727 4.186015 21 O 4.438282 3.486417 3.320049 4.469925 5.151124 22 O 3.428018 4.201351 4.770701 5.167613 4.571746 23 O 3.432895 3.300511 3.662246 4.529817 4.576016 6 7 8 9 10 6 C 0.000000 7 H 3.802432 0.000000 8 H 3.252386 2.494599 0.000000 9 H 3.286002 2.572736 1.805586 0.000000 10 H 2.116938 4.187601 2.926075 2.268276 0.000000 11 H 2.152432 4.198305 2.281725 2.875854 1.800505 12 H 3.392739 2.525756 4.309745 3.852833 4.449445 13 H 2.169322 4.314669 4.904801 4.554308 3.787368 14 H 1.101473 4.882417 4.120857 4.243091 2.610428 15 C 2.926170 2.561998 2.841944 3.882691 4.299622 16 H 3.595319 2.559928 3.662167 4.459927 5.072004 17 C 2.172479 3.659495 3.269285 4.239431 3.878690 18 H 2.407215 4.447135 4.303229 5.071604 4.411641 19 C 2.877916 4.386747 3.117832 4.470281 3.993743 20 C 3.818283 2.878685 2.370512 3.933095 4.656636 21 O 4.884602 2.999638 2.714257 4.259722 5.436247 22 O 3.409386 5.509044 3.919466 5.192569 4.291880 23 O 3.788888 4.014351 2.611228 4.312738 4.492133 11 12 13 14 15 11 H 0.000000 12 H 4.949330 0.000000 13 H 4.308844 2.508427 0.000000 14 H 2.480953 4.305245 2.505787 0.000000 15 C 3.486822 3.243601 3.736613 3.668778 0.000000 16 H 4.493557 2.846385 3.795217 4.359871 1.092177 17 C 2.892245 3.801067 3.292440 2.563015 1.409079 18 H 3.617194 3.987190 2.955987 2.457414 2.234767 19 C 2.440883 5.097367 4.550723 3.042034 2.325935 20 C 3.494805 4.437293 5.080183 4.524458 1.487103 21 O 4.367863 5.023386 6.078879 5.666535 2.502116 22 O 2.628904 6.125664 5.202173 3.208491 3.534260 23 O 2.922704 5.385827 5.451197 4.220703 2.357555 16 17 18 19 20 16 H 0.000000 17 C 2.230992 0.000000 18 H 2.691685 1.092858 0.000000 19 C 3.345999 1.488422 2.242327 0.000000 20 C 2.250446 2.331846 3.340402 2.278391 0.000000 21 O 2.936917 3.540279 4.528662 3.406081 1.220395 22 O 4.535203 2.502794 2.929081 1.219836 3.404174 23 O 3.342173 2.361981 3.331353 1.409236 1.408969 21 22 23 21 O 0.000000 22 O 4.435682 0.000000 23 O 2.234360 2.231688 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043951 -0.857272 1.379829 2 6 0 0.883991 0.652873 1.482671 3 6 0 1.275828 1.380969 0.244087 4 6 0 2.262774 0.854789 -0.593779 5 6 0 2.353087 -0.534930 -0.710576 6 6 0 1.470076 -1.314521 0.029592 7 1 0 1.038942 2.458019 0.230978 8 1 0 -0.180460 0.898547 1.748915 9 1 0 1.526137 1.039674 2.321410 10 1 0 1.827075 -1.198869 2.113003 11 1 0 0.087773 -1.366268 1.678690 12 1 0 2.830983 1.506926 -1.273499 13 1 0 2.987225 -0.987586 -1.486103 14 1 0 1.389735 -2.395627 -0.165339 15 6 0 -0.310692 0.722619 -1.084587 16 1 0 0.051145 1.385849 -1.873290 17 6 0 -0.269640 -0.685641 -1.109514 18 1 0 0.083263 -1.304867 -1.937980 19 6 0 -1.389864 -1.162727 -0.253426 20 6 0 -1.464454 1.114342 -0.232025 21 8 0 -1.945684 2.175720 0.130272 22 8 0 -1.805780 -2.257551 0.087713 23 8 0 -2.095057 -0.050520 0.248215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2233144 0.8807209 0.6748405 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 470.6824648425 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.011337 -0.000660 -0.001038 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500164153600E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000957075 -0.000182159 -0.000231889 2 6 -0.000033134 0.000785892 0.000728670 3 6 0.004026172 0.001317722 -0.001404378 4 6 -0.002793803 -0.001813250 0.001902607 5 6 0.002393300 -0.002199086 0.000018800 6 6 -0.001698116 0.001943895 0.000204088 7 1 0.000750294 0.000362143 -0.000215267 8 1 -0.001008537 -0.000887976 -0.001219613 9 1 -0.000260497 -0.000020576 -0.000148179 10 1 -0.000070970 0.000005456 -0.000233470 11 1 -0.000198530 0.000061174 0.000110495 12 1 -0.000665876 -0.000003844 -0.000342758 13 1 0.000266902 -0.000097874 -0.000392267 14 1 -0.000600490 0.000589970 0.000316107 15 6 0.000736700 -0.000387007 -0.000076964 16 1 -0.000114158 -0.000534892 -0.000090228 17 6 0.001116379 0.000416934 0.001196261 18 1 0.000354365 -0.000172088 -0.000666571 19 6 0.000168329 0.000189850 -0.000353519 20 6 -0.000112301 -0.000223706 -0.000175396 21 8 0.000091233 -0.000372151 0.000808664 22 8 -0.000619836 0.001560986 0.000638885 23 8 -0.000770351 -0.000339414 -0.000374079 ------------------------------------------------------------------- Cartesian Forces: Max 0.004026172 RMS 0.001003711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003827255 RMS 0.000507325 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 12 13 14 15 16 17 18 19 24 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 --- -0.05286 -0.00605 0.00401 0.00928 0.01458 Eigenvalues --- 0.01685 0.01792 0.02116 0.02577 0.02905 Eigenvalues --- 0.02969 0.03399 0.03549 0.03614 0.04079 Eigenvalues --- 0.04462 0.04748 0.04974 0.05375 0.06042 Eigenvalues --- 0.06548 0.06930 0.07311 0.07360 0.08138 Eigenvalues --- 0.08470 0.08593 0.09266 0.09555 0.10105 Eigenvalues --- 0.11066 0.12304 0.12926 0.14118 0.15663 Eigenvalues --- 0.15987 0.17622 0.19165 0.19763 0.24878 Eigenvalues --- 0.25512 0.26229 0.27575 0.29832 0.31464 Eigenvalues --- 0.35149 0.35604 0.35643 0.36117 0.36154 Eigenvalues --- 0.36186 0.36196 0.36375 0.36638 0.36768 Eigenvalues --- 0.38248 0.38423 0.41332 0.44343 0.50076 Eigenvalues --- 0.60276 0.88345 0.939651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D89 D32 D75 1 0.47829 0.44104 -0.19160 -0.18697 0.17623 D31 D19 D22 D53 D25 1 -0.17224 0.16520 0.15783 0.15714 0.15418 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00234 0.00384 0.00028 -0.05286 2 R2 0.02335 -0.01053 0.00172 -0.00605 3 R3 -0.01581 -0.00002 -0.00057 0.00401 4 R4 -0.01362 0.00576 0.00024 0.00928 5 R5 0.00003 -0.00729 0.00013 0.01458 6 R6 -0.00979 0.00985 -0.00003 0.01685 7 R7 -0.01379 0.00047 0.00005 0.01792 8 R8 0.06507 -0.06707 0.00014 0.02116 9 R9 -0.00856 -0.00059 -0.00024 0.02577 10 R10 -0.25762 0.44104 0.00017 0.02905 11 R11 -0.04025 0.08598 -0.00012 0.02969 12 R12 -0.00806 0.00566 0.00001 0.03399 13 R13 0.06534 -0.08482 -0.00005 0.03549 14 R14 -0.00796 0.00317 0.00012 0.03614 15 R15 -0.00837 -0.00056 -0.00019 0.04079 16 R16 -0.31556 0.47829 0.00005 0.04462 17 R17 0.22965 -0.07048 -0.00003 0.04748 18 R18 -0.00529 -0.00145 -0.00012 0.04974 19 R19 0.00554 -0.07434 0.00020 0.05375 20 R20 0.01505 0.02286 0.00064 0.06042 21 R21 -0.00538 -0.00516 0.00037 0.06548 22 R22 0.01625 0.02471 -0.00035 0.06930 23 R23 0.01517 0.01350 -0.00007 0.07311 24 R24 -0.00114 0.02627 0.00044 0.07360 25 R25 0.01501 0.01347 -0.00007 0.08138 26 R26 0.00342 0.02226 0.00012 0.08470 27 A1 -0.01034 0.02095 -0.00008 0.08593 28 A2 0.00030 -0.00463 0.00036 0.09266 29 A3 -0.00145 -0.00312 0.00036 0.09555 30 A4 -0.00955 0.00207 0.00024 0.10105 31 A5 0.01017 -0.00921 -0.00011 0.11066 32 A6 0.01207 -0.00774 0.00008 0.12304 33 A7 -0.03480 0.02223 0.00000 0.12926 34 A8 0.03149 -0.00679 0.00061 0.14118 35 A9 -0.00419 -0.00974 -0.00027 0.15663 36 A10 -0.01965 0.00048 -0.00007 0.15987 37 A11 0.02717 -0.01825 0.00018 0.17622 38 A12 0.00184 0.01139 -0.00026 0.19165 39 A13 -0.03462 0.03784 -0.00016 0.19763 40 A14 -0.00824 0.00326 0.00017 0.24878 41 A15 0.05750 -0.06154 0.00072 0.25512 42 A16 -0.01843 0.01596 0.00034 0.26229 43 A17 0.10190 -0.07961 -0.00016 0.27575 44 A18 0.00072 -0.00830 0.00028 0.29832 45 A19 -0.02674 0.02357 0.00026 0.31464 46 A20 0.00963 0.00675 0.00012 0.35149 47 A21 0.01958 -0.03218 -0.00008 0.35604 48 A22 -0.02852 0.01718 0.00006 0.35643 49 A23 0.01665 -0.02798 -0.00014 0.36117 50 A24 0.01363 0.00938 0.00004 0.36154 51 A25 -0.03880 0.04607 -0.00002 0.36186 52 A26 -0.01161 0.00199 -0.00006 0.36196 53 A27 0.03946 -0.04730 0.00015 0.36375 54 A28 -0.01582 0.01233 0.00012 0.36638 55 A29 0.08779 -0.07833 0.00017 0.36768 56 A30 0.03585 -0.02294 -0.00018 0.38248 57 A31 -0.04348 0.07726 -0.00055 0.38423 58 A32 0.09129 -0.07892 -0.00547 0.41332 59 A33 -0.00672 0.00379 -0.00114 0.44343 60 A34 0.08751 -0.07217 0.00135 0.50076 61 A35 -0.05040 0.04519 0.00048 0.60276 62 A36 -0.02411 0.00522 -0.00099 0.88345 63 A37 -0.01106 0.02208 0.00192 0.93965 64 A38 0.02165 -0.02672 0.000001000.00000 65 A39 0.06977 -0.07074 0.000001000.00000 66 A40 0.07435 -0.05301 0.000001000.00000 67 A41 -0.05350 0.04879 0.000001000.00000 68 A42 -0.00714 0.01384 0.000001000.00000 69 A43 -0.02836 0.01854 0.000001000.00000 70 A44 -0.03004 0.01034 0.000001000.00000 71 A45 0.01930 -0.01568 0.000001000.00000 72 A46 0.01073 0.00531 0.000001000.00000 73 A47 -0.08319 0.05103 0.000001000.00000 74 A48 0.01199 -0.03002 0.000001000.00000 75 A49 0.08803 0.02030 0.000001000.00000 76 A50 -0.02731 0.01385 0.000001000.00000 77 A51 0.02120 -0.01844 0.000001000.00000 78 A52 0.00604 0.00514 0.000001000.00000 79 A53 -0.02289 -0.00229 0.000001000.00000 80 D1 0.01782 -0.01121 0.000001000.00000 81 D2 -0.00862 0.00002 0.000001000.00000 82 D3 0.00915 0.00431 0.000001000.00000 83 D4 -0.00079 0.00179 0.000001000.00000 84 D5 -0.02723 0.01302 0.000001000.00000 85 D6 -0.00946 0.01731 0.000001000.00000 86 D7 0.01313 -0.01202 0.000001000.00000 87 D8 -0.01330 -0.00080 0.000001000.00000 88 D9 0.00446 0.00349 0.000001000.00000 89 D10 0.13078 -0.13682 0.000001000.00000 90 D11 -0.04566 0.02342 0.000001000.00000 91 D12 0.01371 -0.02805 0.000001000.00000 92 D13 0.14341 -0.14546 0.000001000.00000 93 D14 -0.03303 0.01478 0.000001000.00000 94 D15 0.02633 -0.03668 0.000001000.00000 95 D16 0.12910 -0.13262 0.000001000.00000 96 D17 -0.04734 0.02762 0.000001000.00000 97 D18 0.01202 -0.02385 0.000001000.00000 98 D19 -0.18759 0.16520 0.000001000.00000 99 D20 -0.01195 0.00203 0.000001000.00000 100 D21 -0.04093 0.04326 0.000001000.00000 101 D22 -0.18899 0.15783 0.000001000.00000 102 D23 -0.01335 -0.00534 0.000001000.00000 103 D24 -0.04233 0.03590 0.000001000.00000 104 D25 -0.19588 0.15418 0.000001000.00000 105 D26 -0.02024 -0.00899 0.000001000.00000 106 D27 -0.04921 0.03224 0.000001000.00000 107 D28 0.04908 0.00367 0.000001000.00000 108 D29 0.01329 0.02746 0.000001000.00000 109 D30 0.03627 0.01243 0.000001000.00000 110 D31 0.21630 -0.17224 0.000001000.00000 111 D32 0.23339 -0.18697 0.000001000.00000 112 D33 0.03318 -0.00271 0.000001000.00000 113 D34 0.05027 -0.01744 0.000001000.00000 114 D35 0.09378 -0.05890 0.000001000.00000 115 D36 0.11087 -0.07363 0.000001000.00000 116 D37 0.01389 -0.02725 0.000001000.00000 117 D38 -0.00558 -0.00920 0.000001000.00000 118 D39 0.01391 -0.01178 0.000001000.00000 119 D40 0.00908 -0.01482 0.000001000.00000 120 D41 -0.01039 0.00323 0.000001000.00000 121 D42 0.00910 0.00066 0.000001000.00000 122 D43 0.00851 -0.01373 0.000001000.00000 123 D44 -0.01096 0.00432 0.000001000.00000 124 D45 0.00854 0.00174 0.000001000.00000 125 D46 -0.05277 0.01007 0.000001000.00000 126 D47 -0.04014 0.00192 0.000001000.00000 127 D48 -0.06871 0.02048 0.000001000.00000 128 D49 -0.05608 0.01233 0.000001000.00000 129 D50 -0.11311 0.14511 0.000001000.00000 130 D51 0.06970 -0.01959 0.000001000.00000 131 D52 -0.02250 0.05241 0.000001000.00000 132 D53 -0.12608 0.15714 0.000001000.00000 133 D54 0.05673 -0.00756 0.000001000.00000 134 D55 -0.03547 0.06444 0.000001000.00000 135 D56 -0.00200 -0.00181 0.000001000.00000 136 D57 -0.02798 0.01767 0.000001000.00000 137 D58 -0.03386 0.01527 0.000001000.00000 138 D59 0.01125 -0.02330 0.000001000.00000 139 D60 -0.01473 -0.00382 0.000001000.00000 140 D61 -0.02062 -0.00622 0.000001000.00000 141 D62 0.00437 -0.01679 0.000001000.00000 142 D63 -0.02161 0.00270 0.000001000.00000 143 D64 -0.02750 0.00029 0.000001000.00000 144 D65 -0.07684 0.04310 0.000001000.00000 145 D66 -0.04234 0.02699 0.000001000.00000 146 D67 -0.04638 0.01868 0.000001000.00000 147 D68 -0.00870 0.01345 0.000001000.00000 148 D69 -0.09332 0.10569 0.000001000.00000 149 D70 0.08166 -0.05196 0.000001000.00000 150 D71 0.08212 -0.06592 0.000001000.00000 151 D72 -0.00251 0.02633 0.000001000.00000 152 D73 0.17247 -0.13132 0.000001000.00000 153 D74 -0.09955 0.08398 0.000001000.00000 154 D75 -0.18418 0.17623 0.000001000.00000 155 D76 -0.00920 0.01858 0.000001000.00000 156 D77 -0.04270 0.01209 0.000001000.00000 157 D78 -0.03720 -0.03737 0.000001000.00000 158 D79 -0.12910 0.13784 0.000001000.00000 159 D80 -0.19918 0.14833 0.000001000.00000 160 D81 -0.19367 0.09887 0.000001000.00000 161 D82 0.05069 -0.01611 0.000001000.00000 162 D83 -0.01939 -0.00562 0.000001000.00000 163 D84 -0.01388 -0.05508 0.000001000.00000 164 D85 0.08297 -0.08127 0.000001000.00000 165 D86 0.08218 -0.02313 0.000001000.00000 166 D87 0.03068 -0.03465 0.000001000.00000 167 D88 0.02989 0.02349 0.000001000.00000 168 D89 0.20223 -0.19160 0.000001000.00000 169 D90 0.20145 -0.13346 0.000001000.00000 170 D91 -0.03843 -0.05783 0.000001000.00000 171 D92 -0.03903 -0.01197 0.000001000.00000 172 D93 0.09321 0.00620 0.000001000.00000 173 D94 0.03243 0.06969 0.000001000.00000 174 D95 0.03713 0.03048 0.000001000.00000 RFO step: Lambda0=1.528971074D-06 Lambda=-6.51291439D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06545150 RMS(Int)= 0.00312162 Iteration 2 RMS(Cart)= 0.00339309 RMS(Int)= 0.00119092 Iteration 3 RMS(Cart)= 0.00001547 RMS(Int)= 0.00119085 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00119085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87630 0.00026 0.00000 0.00197 0.00288 2.87917 R2 2.81169 0.00084 0.00000 0.01276 0.01397 2.82567 R3 2.12753 0.00023 0.00000 0.00291 0.00291 2.13044 R4 2.12346 0.00023 0.00000 0.00270 0.00270 2.12616 R5 2.81420 0.00131 0.00000 0.01019 0.00940 2.82360 R6 2.12483 0.00027 0.00000 0.00005 0.00195 2.12677 R7 2.12580 0.00022 0.00000 0.00494 0.00494 2.13073 R8 2.64085 -0.00383 0.00000 -0.03894 -0.03863 2.60222 R9 2.08412 -0.00041 0.00000 -0.00488 -0.00488 2.07925 R10 4.10373 0.00011 0.00000 -0.01004 -0.01050 4.09323 R11 2.64097 -0.00010 0.00000 -0.00691 -0.00636 2.63461 R12 2.07884 -0.00051 0.00000 -0.00547 -0.00547 2.07337 R13 2.62891 0.00297 0.00000 0.03460 0.03481 2.66372 R14 2.07739 0.00023 0.00000 0.00214 0.00214 2.07952 R15 2.08148 0.00061 0.00000 0.00689 0.00689 2.08837 R16 4.10539 0.00000 0.00000 -0.01037 -0.01116 4.09423 R17 4.47962 0.00089 0.00000 0.16810 0.16874 4.64836 R18 2.06392 0.00019 0.00000 0.00249 0.00249 2.06640 R19 2.66277 0.00084 0.00000 0.00928 0.00869 2.67146 R20 2.81022 0.00063 0.00000 0.00483 0.00460 2.81481 R21 2.06520 0.00009 0.00000 -0.00017 -0.00017 2.06503 R22 2.81271 0.00093 0.00000 0.00410 0.00320 2.81591 R23 2.30516 0.00175 0.00000 0.00647 0.00647 2.31163 R24 2.66307 0.00107 0.00000 0.00515 0.00375 2.66682 R25 2.30621 0.00044 0.00000 0.00024 0.00024 2.30645 R26 2.66257 0.00080 0.00000 0.00433 0.00433 2.66689 A1 1.97830 -0.00053 0.00000 -0.00249 -0.00362 1.97469 A2 1.90725 -0.00004 0.00000 -0.00182 -0.00180 1.90544 A3 1.91987 0.00028 0.00000 0.00390 0.00456 1.92442 A4 1.87394 0.00025 0.00000 -0.00012 0.00080 1.87474 A5 1.92395 0.00014 0.00000 0.00209 0.00185 1.92580 A6 1.85590 -0.00008 0.00000 -0.00169 -0.00187 1.85403 A7 1.98366 0.00024 0.00000 0.00133 0.00009 1.98376 A8 1.90950 -0.00004 0.00000 0.01285 0.01654 1.92604 A9 1.90873 -0.00012 0.00000 -0.00553 -0.00578 1.90295 A10 1.91686 0.00015 0.00000 0.01933 0.01579 1.93265 A11 1.87739 -0.00010 0.00000 -0.00987 -0.00877 1.86862 A12 1.86369 -0.00016 0.00000 -0.02016 -0.02036 1.84333 A13 2.09484 0.00049 0.00000 -0.00242 -0.00180 2.09304 A14 2.01622 0.00004 0.00000 0.00835 0.00731 2.02353 A15 1.74003 -0.00009 0.00000 0.01029 0.00781 1.74783 A16 2.10862 -0.00057 0.00000 -0.02001 -0.02016 2.08847 A17 1.60578 0.00012 0.00000 0.01337 0.01387 1.61965 A18 1.70305 0.00004 0.00000 0.01264 0.01422 1.71727 A19 2.06027 0.00081 0.00000 0.00502 0.00460 2.06487 A20 2.10835 -0.00065 0.00000 -0.00722 -0.00715 2.10119 A21 2.09957 -0.00010 0.00000 0.00661 0.00664 2.10622 A22 2.06209 -0.00041 0.00000 -0.00071 -0.00115 2.06095 A23 2.10099 -0.00007 0.00000 -0.00309 -0.00290 2.09809 A24 2.10685 0.00051 0.00000 0.00532 0.00549 2.11233 A25 2.08564 -0.00047 0.00000 -0.00204 -0.00188 2.08376 A26 2.02789 -0.00012 0.00000 -0.01202 -0.01181 2.01608 A27 1.72898 0.00049 0.00000 0.02050 0.01840 1.74738 A28 2.09690 0.00066 0.00000 0.01472 0.01469 2.11158 A29 1.63795 -0.00061 0.00000 -0.02749 -0.02679 1.61115 A30 1.70411 -0.00003 0.00000 0.00672 0.00749 1.71160 A31 1.91218 -0.00025 0.00000 -0.07500 -0.07809 1.83408 A32 1.58649 -0.00020 0.00000 -0.03046 -0.02931 1.55719 A33 1.86766 0.00005 0.00000 0.01002 0.00847 1.87614 A34 1.70741 0.00016 0.00000 0.03918 0.03865 1.74605 A35 2.19503 0.00012 0.00000 0.00804 0.00776 2.20279 A36 2.10724 0.00000 0.00000 -0.00793 -0.00643 2.10081 A37 1.87130 -0.00011 0.00000 -0.00677 -0.00758 1.86373 A38 1.87902 -0.00013 0.00000 -0.00288 -0.00541 1.87361 A39 1.54567 0.00024 0.00000 0.01850 0.02095 1.56662 A40 1.78067 -0.00040 0.00000 -0.05072 -0.05154 1.72913 A41 2.20074 -0.00029 0.00000 -0.00629 -0.00684 2.19391 A42 1.86319 0.00033 0.00000 0.00700 0.00775 1.87093 A43 2.09144 0.00008 0.00000 0.01549 0.01515 2.10659 A44 2.35343 0.00014 0.00000 0.00085 0.00127 2.35470 A45 1.90539 -0.00047 0.00000 -0.00535 -0.00635 1.89904 A46 2.02437 0.00033 0.00000 0.00448 0.00492 2.02928 A47 1.60567 0.00009 0.00000 0.00766 0.00283 1.60850 A48 1.61549 0.00007 0.00000 -0.03094 -0.02830 1.58719 A49 1.45286 0.00002 0.00000 0.07348 0.07485 1.52770 A50 2.35353 -0.00009 0.00000 -0.00069 0.00014 2.35367 A51 1.90167 0.00001 0.00000 0.00277 0.00213 1.90380 A52 2.02790 0.00008 0.00000 -0.00160 -0.00248 2.02542 A53 1.88304 0.00024 0.00000 0.00306 0.00308 1.88612 D1 -0.07038 -0.00016 0.00000 0.08224 0.08226 0.01188 D2 2.07912 0.00018 0.00000 0.11799 0.11591 2.19503 D3 -2.16845 -0.00011 0.00000 0.09790 0.09743 -2.07103 D4 2.01875 -0.00021 0.00000 0.07920 0.07970 2.09845 D5 -2.11494 0.00013 0.00000 0.11496 0.11335 -2.00159 D6 -0.07932 -0.00016 0.00000 0.09486 0.09486 0.01554 D7 -2.23315 -0.00017 0.00000 0.07833 0.07899 -2.15416 D8 -0.08366 0.00017 0.00000 0.11409 0.11264 0.02898 D9 1.95196 -0.00012 0.00000 0.09399 0.09415 2.04612 D10 0.62403 -0.00051 0.00000 -0.06228 -0.06290 0.56112 D11 -2.91717 -0.00015 0.00000 -0.05718 -0.05696 -2.97413 D12 -1.11588 0.00004 0.00000 -0.04170 -0.04187 -1.15775 D13 -1.48403 -0.00030 0.00000 -0.05837 -0.05896 -1.54298 D14 1.25796 0.00005 0.00000 -0.05328 -0.05302 1.20494 D15 3.05925 0.00025 0.00000 -0.03779 -0.03793 3.02132 D16 2.78457 -0.00042 0.00000 -0.05738 -0.05815 2.72641 D17 -0.75663 -0.00007 0.00000 -0.05229 -0.05221 -0.80884 D18 1.04466 0.00013 0.00000 -0.03680 -0.03712 1.00753 D19 -0.51784 -0.00012 0.00000 -0.07252 -0.07226 -0.59010 D20 2.99584 0.00011 0.00000 -0.02873 -0.02879 2.96705 D21 1.19315 0.00010 0.00000 -0.05107 -0.05155 1.14160 D22 -2.66330 -0.00035 0.00000 -0.10483 -0.10640 -2.76971 D23 0.85038 -0.00012 0.00000 -0.06103 -0.06293 0.78745 D24 -0.95231 -0.00014 0.00000 -0.08338 -0.08569 -1.03800 D25 1.59785 -0.00019 0.00000 -0.08562 -0.08558 1.51226 D26 -1.17165 0.00004 0.00000 -0.04182 -0.04211 -1.21377 D27 -2.97435 0.00003 0.00000 -0.06417 -0.06487 -3.03922 D28 -1.54778 -0.00024 0.00000 0.09368 0.09327 -1.45451 D29 0.64082 0.00015 0.00000 0.11757 0.11662 0.75744 D30 2.67149 0.00002 0.00000 0.10474 0.10298 2.77446 D31 0.59006 -0.00006 0.00000 0.01682 0.01578 0.60584 D32 -2.73622 0.00027 0.00000 0.04439 0.04336 -2.69286 D33 -2.94351 -0.00015 0.00000 -0.02299 -0.02323 -2.96675 D34 0.01339 0.00018 0.00000 0.00459 0.00435 0.01774 D35 -1.19730 -0.00011 0.00000 -0.00281 -0.00137 -1.19867 D36 1.75960 0.00023 0.00000 0.02477 0.02622 1.78582 D37 3.05650 -0.00031 0.00000 -0.07955 -0.08066 2.97584 D38 -0.99212 -0.00024 0.00000 -0.08049 -0.08182 -1.07394 D39 0.94106 -0.00029 0.00000 -0.07029 -0.07241 0.86865 D40 -1.11613 0.00021 0.00000 -0.07761 -0.07813 -1.19425 D41 1.11844 0.00028 0.00000 -0.07855 -0.07929 1.03915 D42 3.05162 0.00023 0.00000 -0.06836 -0.06989 2.98173 D43 1.00358 -0.00034 0.00000 -0.09403 -0.09415 0.90943 D44 -3.04504 -0.00028 0.00000 -0.09497 -0.09531 -3.14035 D45 -1.11186 -0.00032 0.00000 -0.08478 -0.08591 -1.19777 D46 -0.01750 0.00005 0.00000 0.01899 0.01946 0.00196 D47 2.95112 0.00026 0.00000 0.02940 0.02960 2.98071 D48 -2.97536 -0.00022 0.00000 -0.00692 -0.00669 -2.98206 D49 -0.00675 -0.00001 0.00000 0.00349 0.00345 -0.00330 D50 -0.60262 0.00007 0.00000 0.00244 0.00324 -0.59938 D51 2.95454 -0.00011 0.00000 0.00350 0.00333 2.95787 D52 1.18941 0.00018 0.00000 0.00958 0.00845 1.19787 D53 2.71256 -0.00008 0.00000 -0.00714 -0.00612 2.70644 D54 -0.01347 -0.00025 0.00000 -0.00608 -0.00602 -0.01949 D55 -1.77859 0.00003 0.00000 0.00000 -0.00090 -1.77949 D56 1.15588 -0.00008 0.00000 -0.08723 -0.08715 1.06873 D57 -2.89991 -0.00033 0.00000 -0.08751 -0.08759 -2.98750 D58 -0.80158 -0.00023 0.00000 -0.07213 -0.07257 -0.87414 D59 -0.95065 0.00046 0.00000 -0.08248 -0.08209 -1.03275 D60 1.27674 0.00021 0.00000 -0.08276 -0.08253 1.19421 D61 -2.90811 0.00031 0.00000 -0.06737 -0.06751 -2.97562 D62 -3.06459 -0.00009 0.00000 -0.09316 -0.09297 3.12563 D63 -0.83719 -0.00034 0.00000 -0.09344 -0.09340 -0.93060 D64 1.26114 -0.00024 0.00000 -0.07806 -0.07838 1.18276 D65 0.06945 -0.00036 0.00000 -0.16214 -0.15969 -0.09025 D66 -2.28789 -0.00029 0.00000 -0.15928 -0.15774 -2.44563 D67 1.96936 -0.00036 0.00000 -0.16047 -0.15696 1.81240 D68 -0.09784 0.00048 0.00000 0.10383 0.10448 0.00665 D69 -1.86944 0.00041 0.00000 0.08462 0.08438 -1.78506 D70 1.80309 0.00011 0.00000 0.04820 0.04734 1.85043 D71 1.71592 0.00031 0.00000 0.07555 0.07626 1.79218 D72 -0.05568 0.00024 0.00000 0.05635 0.05616 0.00047 D73 -2.66634 -0.00006 0.00000 0.01992 0.01912 -2.64722 D74 -1.91501 0.00032 0.00000 0.05870 0.06080 -1.85422 D75 2.59657 0.00025 0.00000 0.03950 0.04070 2.63726 D76 -0.01409 -0.00005 0.00000 0.00308 0.00366 -0.01043 D77 1.20192 0.00025 0.00000 0.05038 0.05095 1.25287 D78 -1.92484 0.00001 0.00000 0.00631 0.00798 -1.91686 D79 -2.13793 0.00021 0.00000 0.10018 0.10064 -2.03728 D80 -0.46921 0.00039 0.00000 0.06394 0.06344 -0.40577 D81 2.68721 0.00015 0.00000 0.01988 0.02047 2.70768 D82 1.46343 0.00015 0.00000 0.11064 0.11020 1.57362 D83 3.13214 0.00033 0.00000 0.07440 0.07300 -3.07805 D84 0.00537 0.00010 0.00000 0.03034 0.03003 0.03540 D85 -1.15470 -0.00027 0.00000 -0.07838 -0.07994 -1.23464 D86 1.98775 -0.00023 0.00000 -0.05742 -0.06050 1.92725 D87 -3.12399 -0.00007 0.00000 -0.05659 -0.05564 3.10355 D88 0.01846 -0.00003 0.00000 -0.03563 -0.03620 -0.01774 D89 0.50876 -0.00021 0.00000 -0.08256 -0.08260 0.42616 D90 -2.63198 -0.00017 0.00000 -0.06160 -0.06316 -2.69513 D91 -0.01509 0.00009 0.00000 0.05470 0.05505 0.03996 D92 3.12718 0.00013 0.00000 0.07123 0.07041 -3.08560 D93 -1.56098 -0.00022 0.00000 -0.08568 -0.08146 -1.64244 D94 0.00624 -0.00012 0.00000 -0.05258 -0.05287 -0.04663 D95 -3.12363 -0.00030 0.00000 -0.08740 -0.08679 3.07276 Item Value Threshold Converged? Maximum Force 0.003827 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.259785 0.001800 NO RMS Displacement 0.065944 0.001200 NO Predicted change in Energy=-3.075588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161060 0.787558 -0.184359 2 6 0 -1.155905 -0.735800 -0.210625 3 6 0 0.175321 -1.336478 0.104985 4 6 0 1.328904 -0.693148 -0.284383 5 6 0 1.344124 0.700905 -0.274151 6 6 0 0.176151 1.374268 0.137348 7 1 0 0.186426 -2.425017 0.264979 8 1 0 -1.949249 -1.141849 0.476648 9 1 0 -1.440678 -1.086674 -1.243643 10 1 0 -1.463945 1.174359 -1.199068 11 1 0 -1.936837 1.162147 0.539338 12 1 0 2.252206 -1.261834 -0.451453 13 1 0 2.287339 1.245545 -0.431219 14 1 0 0.184675 2.462494 0.329656 15 6 0 0.396572 -0.711576 2.167095 16 1 0 1.270088 -1.363436 2.255280 17 6 0 0.404248 0.701973 2.184302 18 1 0 1.289862 1.333655 2.288250 19 6 0 -0.912521 1.143141 2.724609 20 6 0 -0.921656 -1.141201 2.711531 21 8 0 -1.436753 -2.216925 2.970705 22 8 0 -1.421695 2.225157 2.982194 23 8 0 -1.696332 0.002494 3.000479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523593 0.000000 3 C 2.526097 1.494185 0.000000 4 C 2.898692 2.486269 1.377037 0.000000 5 C 2.508290 2.884147 2.379238 1.394174 0.000000 6 C 1.495278 2.519493 2.710939 2.404351 1.409578 7 H 3.512586 2.209413 1.100290 2.146258 3.376731 8 H 2.186500 1.125439 2.165598 3.395112 3.847824 9 H 2.170947 1.127534 2.119588 2.957300 3.448257 10 H 1.127381 2.172698 3.269870 3.481987 2.994141 11 H 1.125116 2.185064 3.300455 3.845218 3.411629 12 H 3.990204 3.456867 2.151428 1.097179 2.169883 13 H 3.487427 3.978734 3.378606 2.167647 1.100435 14 H 2.209214 3.509721 3.805621 3.412386 2.193649 15 C 3.194207 2.839775 2.166046 2.622846 2.975338 16 H 4.060677 3.515687 2.413091 2.627286 3.265732 17 C 2.840436 3.199523 2.920831 2.982576 2.631988 18 H 3.524066 4.063102 3.624701 3.275347 2.639928 19 C 2.941141 3.493601 3.767538 4.177317 3.778965 20 C 3.487637 2.959429 2.834710 3.773761 4.176292 21 O 4.365473 3.520435 3.403869 4.535014 5.174563 22 O 3.487360 4.362568 4.849128 5.172313 4.536174 23 O 3.323558 3.338911 3.698624 4.519545 4.522759 6 7 8 9 10 6 C 0.000000 7 H 3.801442 0.000000 8 H 3.311086 2.500486 0.000000 9 H 3.252307 2.591249 1.794739 0.000000 10 H 2.125061 4.221689 2.899718 2.261591 0.000000 11 H 2.161321 4.177471 2.304882 2.912454 1.801619 12 H 3.406717 2.476634 4.304415 3.780957 4.505967 13 H 2.190195 4.286205 4.946974 4.471844 3.829725 14 H 1.105120 4.887939 4.191244 4.208756 2.591184 15 C 2.918767 2.568674 2.923290 3.892212 4.283611 16 H 3.630063 2.502514 3.684666 4.434784 5.084079 17 C 2.166571 3.675502 3.443068 4.284136 3.893647 18 H 2.422475 4.408947 4.461150 5.078199 4.446371 19 C 2.816478 4.470930 3.368873 4.582362 3.962358 20 C 3.762869 2.976852 2.459807 3.989456 4.576973 21 O 4.850365 3.162114 2.763831 4.363280 5.374807 22 O 3.371983 5.620803 4.229988 5.369011 4.311486 23 O 3.685848 4.113459 2.782662 4.389101 4.366173 11 12 13 14 15 11 H 0.000000 12 H 4.940185 0.000000 13 H 4.335043 2.507707 0.000000 14 H 2.497135 4.330754 2.545798 0.000000 15 C 3.406645 3.256217 3.762520 3.673663 0.000000 16 H 4.428023 2.881195 3.880574 4.418584 1.093493 17 C 2.897990 3.770768 3.268402 2.566585 1.413675 18 H 3.674193 3.894694 2.897971 2.516308 2.235087 19 C 2.413502 5.087904 4.495425 2.946240 2.337632 20 C 3.324820 4.482457 5.086363 4.459138 1.489535 21 O 4.192822 5.121697 6.118059 5.612586 2.504585 22 O 2.713467 6.119361 5.134974 3.110098 3.548927 23 O 2.731273 5.394934 5.402903 4.089387 2.363192 16 17 18 19 20 16 H 0.000000 17 C 2.240676 0.000000 18 H 2.697364 1.092766 0.000000 19 C 3.356632 1.490115 2.253263 0.000000 20 C 2.249732 2.330941 3.345877 2.284398 0.000000 21 O 2.926989 3.539447 4.528442 3.409607 1.220523 22 O 4.544458 2.508144 2.937494 1.223261 3.414040 23 O 3.349736 2.359630 3.346134 1.411219 1.411259 21 22 23 21 O 0.000000 22 O 4.442122 0.000000 23 O 2.234745 2.239641 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 0.962339 -0.778038 1.440345 2 6 0 0.988654 0.745315 1.446479 3 6 0 1.385499 1.343479 0.136020 4 6 0 2.301609 0.698162 -0.664318 5 6 0 2.299484 -0.695920 -0.680226 6 6 0 1.356128 -1.367273 0.123686 7 1 0 1.253505 2.431950 0.044116 8 1 0 -0.004026 1.152611 1.786051 9 1 0 1.738698 1.097001 2.211388 10 1 0 1.686956 -1.163998 2.212972 11 1 0 -0.053518 -1.151421 1.747760 12 1 0 2.910596 1.265213 -1.379433 13 1 0 2.909091 -1.242231 -1.415672 14 1 0 1.193448 -2.455567 0.021503 15 6 0 -0.286246 0.717588 -1.090879 16 1 0 0.077115 1.367832 -1.891428 17 6 0 -0.298207 -0.695978 -1.103739 18 1 0 0.056752 -1.329300 -1.920468 19 6 0 -1.427560 -1.134902 -0.236359 20 6 0 -1.419320 1.149457 -0.225809 21 8 0 -1.901602 2.226042 0.087313 22 8 0 -1.906933 -2.216063 0.076145 23 8 0 -2.059326 0.007091 0.300543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2165306 0.8785557 0.6741484 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 470.1876525127 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999571 0.020176 -0.002411 0.021093 Ang= 3.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494325347341E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 0.004380408 -0.000334150 0.000752654 2 6 -0.000323527 -0.000843718 -0.000182103 3 6 -0.020545481 -0.008299773 0.004565856 4 6 0.014487410 0.010277276 -0.005917186 5 6 -0.010472158 0.011093286 0.003090805 6 6 0.008532281 -0.007913452 -0.003495316 7 1 -0.001737101 -0.002076026 0.001440674 8 1 0.001949159 0.000973082 0.000724377 9 1 0.000576674 0.000343831 0.000342610 10 1 0.000504810 -0.000334538 0.000951774 11 1 0.000965018 -0.000546080 -0.000430737 12 1 0.002870334 -0.000162412 -0.000267013 13 1 -0.001598442 0.000485672 0.000522206 14 1 0.001260150 -0.002817932 -0.000473218 15 6 -0.002507064 0.002001909 0.000628579 16 1 -0.000424410 0.000873028 0.000706968 17 6 -0.001250780 -0.001008994 -0.002556343 18 1 -0.000405033 0.000071127 0.000528073 19 6 -0.000350000 0.000926274 0.002005036 20 6 0.000927666 0.001728699 0.000379307 21 8 -0.000269329 0.000479156 -0.001207655 22 8 0.002273579 -0.006098617 -0.002141123 23 8 0.001155835 0.001182351 0.000031774 ------------------------------------------------------------------- Cartesian Forces: Max 0.020545481 RMS 0.004495118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019501482 RMS 0.002270004 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 14 15 18 19 20 22 23 24 25 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 --- -0.05984 0.00174 0.00497 0.00928 0.01451 Eigenvalues --- 0.01662 0.01852 0.02089 0.02385 0.02899 Eigenvalues --- 0.02948 0.03267 0.03543 0.03629 0.03958 Eigenvalues --- 0.04395 0.04736 0.04879 0.05297 0.05676 Eigenvalues --- 0.06445 0.06939 0.07258 0.07353 0.08100 Eigenvalues --- 0.08494 0.08705 0.09229 0.09355 0.10027 Eigenvalues --- 0.11039 0.12239 0.12927 0.14041 0.15762 Eigenvalues --- 0.16024 0.17664 0.19216 0.19862 0.24876 Eigenvalues --- 0.25571 0.26300 0.27541 0.29887 0.31503 Eigenvalues --- 0.35152 0.35604 0.35651 0.36126 0.36155 Eigenvalues --- 0.36186 0.36196 0.36445 0.36641 0.36783 Eigenvalues --- 0.38281 0.38521 0.44277 0.46493 0.50469 Eigenvalues --- 0.60797 0.88459 0.942391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D32 D75 D31 1 0.48042 0.43599 -0.20361 0.17150 -0.16656 D22 D89 D53 D19 D13 1 0.16473 -0.16387 0.16109 0.14794 -0.14659 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00378 0.01271 -0.00171 -0.05984 2 R2 0.02570 -0.01476 -0.00020 0.00174 3 R3 -0.01619 0.00129 0.00019 0.00497 4 R4 -0.01398 0.00620 -0.00084 0.00928 5 R5 -0.00312 -0.00378 0.00004 0.01451 6 R6 -0.00802 0.00849 0.00031 0.01662 7 R7 -0.01431 -0.00165 -0.00020 0.01852 8 R8 0.06861 -0.09888 -0.00014 0.02089 9 R9 -0.00831 -0.00394 0.00040 0.02385 10 R10 -0.25694 0.43599 -0.00035 0.02899 11 R11 -0.03999 0.08762 0.00047 0.02948 12 R12 -0.00776 0.00156 0.00028 0.03267 13 R13 0.06246 -0.06841 -0.00019 0.03543 14 R14 -0.00820 0.00506 -0.00036 0.03629 15 R15 -0.00897 0.00226 0.00022 0.03958 16 R16 -0.31735 0.48042 0.00008 0.04395 17 R17 0.21453 -0.13046 0.00016 0.04736 18 R18 -0.00554 -0.00115 -0.00016 0.04879 19 R19 0.00467 -0.07543 -0.00037 0.05297 20 R20 0.01668 0.02503 0.00062 0.05676 21 R21 -0.00544 -0.00440 -0.00004 0.06445 22 R22 0.01488 0.02799 0.00062 0.06939 23 R23 0.01481 0.01516 -0.00048 0.07258 24 R24 -0.00325 0.02931 0.00041 0.07353 25 R25 0.01509 0.01221 -0.00044 0.08100 26 R26 0.00331 0.02218 -0.00038 0.08494 27 A1 -0.00929 0.01063 -0.00008 0.08705 28 A2 -0.00113 -0.00073 -0.00032 0.09229 29 A3 -0.00082 0.00219 -0.00054 0.09355 30 A4 -0.00893 0.00883 -0.00022 0.10027 31 A5 0.00882 -0.00933 -0.00013 0.11039 32 A6 0.01242 -0.01285 0.00003 0.12239 33 A7 -0.03666 0.02766 -0.00023 0.12927 34 A8 0.03675 -0.02359 -0.00169 0.14041 35 A9 -0.00491 -0.00695 0.00101 0.15762 36 A10 -0.02432 -0.00819 -0.00001 0.16024 37 A11 0.02916 -0.02006 -0.00091 0.17664 38 A12 0.00273 0.03181 0.00131 0.19216 39 A13 -0.03745 0.04055 0.00106 0.19862 40 A14 -0.01040 0.00716 -0.00040 0.24876 41 A15 0.05500 -0.06387 -0.00216 0.25571 42 A16 -0.01972 0.01865 -0.00166 0.26300 43 A17 0.10375 -0.06410 0.00104 0.27541 44 A18 0.00113 -0.02990 0.00053 0.29887 45 A19 -0.02642 0.02428 -0.00051 0.31503 46 A20 0.00998 0.00234 -0.00043 0.35152 47 A21 0.01839 -0.03141 0.00014 0.35604 48 A22 -0.02870 0.01700 -0.00013 0.35651 49 A23 0.01698 -0.03085 0.00029 0.36126 50 A24 0.01325 0.00973 -0.00001 0.36155 51 A25 -0.03772 0.03931 0.00000 0.36186 52 A26 -0.01149 0.00534 0.00023 0.36196 53 A27 0.03746 -0.05843 -0.00063 0.36445 54 A28 -0.01667 0.01404 -0.00029 0.36641 55 A29 0.08988 -0.06258 -0.00063 0.36783 56 A30 0.03541 -0.02456 0.00085 0.38281 57 A31 -0.03677 0.10070 -0.00003 0.38521 58 A32 0.09251 -0.07594 -0.00166 0.44277 59 A33 -0.00675 -0.00223 -0.02630 0.46493 60 A34 0.08579 -0.07247 -0.00978 0.50469 61 A35 -0.05080 0.04503 0.00046 0.60797 62 A36 -0.02270 0.00650 0.00524 0.88459 63 A37 -0.01427 0.02453 -0.00730 0.94239 64 A38 0.02246 -0.02196 0.000001000.00000 65 A39 0.07049 -0.07423 0.000001000.00000 66 A40 0.07464 -0.03977 0.000001000.00000 67 A41 -0.05279 0.04688 0.000001000.00000 68 A42 -0.00374 0.01266 0.000001000.00000 69 A43 -0.02769 0.00947 0.000001000.00000 70 A44 -0.02999 0.00957 0.000001000.00000 71 A45 0.01896 -0.01466 0.000001000.00000 72 A46 0.01108 0.00471 0.000001000.00000 73 A47 -0.08952 0.05435 0.000001000.00000 74 A48 0.01712 -0.02811 0.000001000.00000 75 A49 0.08330 0.01212 0.000001000.00000 76 A50 -0.02721 0.01021 0.000001000.00000 77 A51 0.02295 -0.01826 0.000001000.00000 78 A52 0.00447 0.00706 0.000001000.00000 79 A53 -0.02203 -0.00126 0.000001000.00000 80 D1 0.01074 -0.00125 0.000001000.00000 81 D2 -0.02028 -0.00987 0.000001000.00000 82 D3 0.00076 0.01124 0.000001000.00000 83 D4 -0.00728 0.01622 0.000001000.00000 84 D5 -0.03830 0.00760 0.000001000.00000 85 D6 -0.01726 0.02871 0.000001000.00000 86 D7 0.00661 0.00151 0.000001000.00000 87 D8 -0.02441 -0.00711 0.000001000.00000 88 D9 -0.00337 0.01400 0.000001000.00000 89 D10 0.13363 -0.13493 0.000001000.00000 90 D11 -0.04189 0.02117 0.000001000.00000 91 D12 0.01541 -0.03679 0.000001000.00000 92 D13 0.14685 -0.14659 0.000001000.00000 93 D14 -0.02867 0.00951 0.000001000.00000 94 D15 0.02863 -0.04845 0.000001000.00000 95 D16 0.13248 -0.13138 0.000001000.00000 96 D17 -0.04304 0.02472 0.000001000.00000 97 D18 0.01426 -0.03324 0.000001000.00000 98 D19 -0.18243 0.14794 0.000001000.00000 99 D20 -0.00772 -0.02341 0.000001000.00000 100 D21 -0.03600 0.04396 0.000001000.00000 101 D22 -0.18394 0.16473 0.000001000.00000 102 D23 -0.00923 -0.00662 0.000001000.00000 103 D24 -0.03751 0.06075 0.000001000.00000 104 D25 -0.19100 0.14240 0.000001000.00000 105 D26 -0.01629 -0.02896 0.000001000.00000 106 D27 -0.04457 0.03841 0.000001000.00000 107 D28 0.03993 0.00669 0.000001000.00000 108 D29 0.00155 0.01897 0.000001000.00000 109 D30 0.02543 0.00895 0.000001000.00000 110 D31 0.21468 -0.16656 0.000001000.00000 111 D32 0.23022 -0.20361 0.000001000.00000 112 D33 0.03546 0.00872 0.000001000.00000 113 D34 0.05100 -0.02833 0.000001000.00000 114 D35 0.09482 -0.06083 0.000001000.00000 115 D36 0.11036 -0.09788 0.000001000.00000 116 D37 0.02018 -0.02971 0.000001000.00000 117 D38 0.00013 -0.01145 0.000001000.00000 118 D39 0.01734 -0.01482 0.000001000.00000 119 D40 0.01544 -0.01379 0.000001000.00000 120 D41 -0.00462 0.00447 0.000001000.00000 121 D42 0.01260 0.00110 0.000001000.00000 122 D43 0.01623 -0.01187 0.000001000.00000 123 D44 -0.00383 0.00639 0.000001000.00000 124 D45 0.01339 0.00302 0.000001000.00000 125 D46 -0.05414 0.02027 0.000001000.00000 126 D47 -0.04247 -0.00693 0.000001000.00000 127 D48 -0.06892 0.05425 0.000001000.00000 128 D49 -0.05726 0.02704 0.000001000.00000 129 D50 -0.11400 0.12970 0.000001000.00000 130 D51 0.07052 -0.03358 0.000001000.00000 131 D52 -0.02420 0.03188 0.000001000.00000 132 D53 -0.12609 0.16109 0.000001000.00000 133 D54 0.05843 -0.00220 0.000001000.00000 134 D55 -0.03628 0.06327 0.000001000.00000 135 D56 0.00308 0.01074 0.000001000.00000 136 D57 -0.02076 0.02688 0.000001000.00000 137 D58 -0.02912 0.01922 0.000001000.00000 138 D59 0.01542 -0.00635 0.000001000.00000 139 D60 -0.00842 0.00979 0.000001000.00000 140 D61 -0.01679 0.00213 0.000001000.00000 141 D62 0.01039 -0.00535 0.000001000.00000 142 D63 -0.01345 0.01079 0.000001000.00000 143 D64 -0.02182 0.00314 0.000001000.00000 144 D65 -0.05915 0.04286 0.000001000.00000 145 D66 -0.02761 0.03127 0.000001000.00000 146 D67 -0.03117 0.02311 0.000001000.00000 147 D68 -0.01271 0.00602 0.000001000.00000 148 D69 -0.09861 0.09931 0.000001000.00000 149 D70 0.07888 -0.04248 0.000001000.00000 150 D71 0.08029 -0.07509 0.000001000.00000 151 D72 -0.00561 0.01820 0.000001000.00000 152 D73 0.17188 -0.12359 0.000001000.00000 153 D74 -0.10052 0.07820 0.000001000.00000 154 D75 -0.18641 0.17150 0.000001000.00000 155 D76 -0.00893 0.02970 0.000001000.00000 156 D77 -0.04824 0.01252 0.000001000.00000 157 D78 -0.03825 -0.03412 0.000001000.00000 158 D79 -0.13623 0.12896 0.000001000.00000 159 D80 -0.20413 0.14452 0.000001000.00000 160 D81 -0.19414 0.09787 0.000001000.00000 161 D82 0.04182 -0.02651 0.000001000.00000 162 D83 -0.02608 -0.01096 0.000001000.00000 163 D84 -0.01609 -0.05760 0.000001000.00000 164 D85 0.08761 -0.05383 0.000001000.00000 165 D86 0.08423 -0.02861 0.000001000.00000 166 D87 0.03479 -0.01795 0.000001000.00000 167 D88 0.03141 0.00727 0.000001000.00000 168 D89 0.21061 -0.16387 0.000001000.00000 169 D90 0.20723 -0.13864 0.000001000.00000 170 D91 -0.04205 -0.04363 0.000001000.00000 171 D92 -0.04414 -0.02382 0.000001000.00000 172 D93 0.10315 0.00048 0.000001000.00000 173 D94 0.03632 0.06284 0.000001000.00000 174 D95 0.04355 0.02619 0.000001000.00000 RFO step: Lambda0=4.895111949D-05 Lambda=-1.99113173D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00957092 RMS(Int)= 0.00006974 Iteration 2 RMS(Cart)= 0.00007879 RMS(Int)= 0.00002250 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87917 -0.00153 0.00000 -0.00519 -0.00516 2.87401 R2 2.82567 -0.00275 0.00000 -0.01020 -0.01018 2.81549 R3 2.13044 -0.00111 0.00000 -0.00258 -0.00258 2.12786 R4 2.12616 -0.00112 0.00000 -0.00197 -0.00197 2.12419 R5 2.82360 -0.00472 0.00000 -0.00898 -0.00897 2.81463 R6 2.12677 -0.00152 0.00000 -0.00269 -0.00268 2.12409 R7 2.13073 -0.00057 0.00000 -0.00138 -0.00138 2.12935 R8 2.60222 0.01950 0.00000 0.03733 0.03732 2.63955 R9 2.07925 0.00225 0.00000 0.00442 0.00442 2.08366 R10 4.09323 -0.00025 0.00000 0.01437 0.01439 4.10762 R11 2.63461 0.00087 0.00000 0.00517 0.00513 2.63974 R12 2.07337 0.00254 0.00000 0.00502 0.00502 2.07839 R13 2.66372 -0.01425 0.00000 -0.03165 -0.03167 2.63204 R14 2.07952 -0.00120 0.00000 -0.00206 -0.00206 2.07746 R15 2.08837 -0.00285 0.00000 -0.00575 -0.00575 2.08263 R16 4.09423 -0.00029 0.00000 0.01494 0.01493 4.10916 R17 4.64836 -0.00106 0.00000 -0.01662 -0.01663 4.63173 R18 2.06640 -0.00080 0.00000 -0.00174 -0.00174 2.06466 R19 2.67146 -0.00244 0.00000 -0.00647 -0.00646 2.66500 R20 2.81481 -0.00160 0.00000 -0.00276 -0.00277 2.81204 R21 2.06503 -0.00024 0.00000 -0.00049 -0.00049 2.06454 R22 2.81591 -0.00265 0.00000 -0.00333 -0.00333 2.81258 R23 2.31163 -0.00679 0.00000 -0.00467 -0.00467 2.30696 R24 2.66682 -0.00300 0.00000 -0.00230 -0.00231 2.66451 R25 2.30645 -0.00057 0.00000 0.00021 0.00021 2.30666 R26 2.66689 -0.00220 0.00000 -0.00226 -0.00227 2.66462 A1 1.97469 0.00317 0.00000 0.00774 0.00779 1.98247 A2 1.90544 -0.00006 0.00000 -0.00066 -0.00068 1.90476 A3 1.92442 -0.00180 0.00000 -0.00476 -0.00477 1.91965 A4 1.87474 -0.00159 0.00000 -0.00159 -0.00160 1.87314 A5 1.92580 -0.00050 0.00000 -0.00141 -0.00143 1.92437 A6 1.85403 0.00064 0.00000 0.00034 0.00034 1.85437 A7 1.98376 -0.00174 0.00000 -0.00184 -0.00183 1.98193 A8 1.92604 0.00098 0.00000 -0.00380 -0.00380 1.92225 A9 1.90295 0.00041 0.00000 0.00115 0.00115 1.90410 A10 1.93265 -0.00027 0.00000 -0.00092 -0.00096 1.93169 A11 1.86862 0.00077 0.00000 0.00156 0.00155 1.87017 A12 1.84333 -0.00002 0.00000 0.00459 0.00459 1.84792 A13 2.09304 -0.00230 0.00000 -0.00532 -0.00536 2.08768 A14 2.02353 0.00004 0.00000 -0.00129 -0.00132 2.02220 A15 1.74783 0.00087 0.00000 -0.00070 -0.00075 1.74708 A16 2.08847 0.00251 0.00000 0.01309 0.01304 2.10151 A17 1.61965 -0.00132 0.00000 -0.00739 -0.00737 1.61228 A18 1.71727 -0.00010 0.00000 -0.00702 -0.00697 1.71030 A19 2.06487 -0.00367 0.00000 -0.00285 -0.00287 2.06200 A20 2.10119 0.00315 0.00000 0.00710 0.00710 2.10830 A21 2.10622 0.00043 0.00000 -0.00506 -0.00505 2.10116 A22 2.06095 0.00198 0.00000 0.00076 0.00073 2.06167 A23 2.09809 0.00030 0.00000 0.00385 0.00387 2.10196 A24 2.11233 -0.00228 0.00000 -0.00456 -0.00454 2.10779 A25 2.08376 0.00225 0.00000 0.00751 0.00753 2.09129 A26 2.01608 0.00045 0.00000 0.00428 0.00426 2.02034 A27 1.74738 -0.00186 0.00000 -0.00549 -0.00552 1.74186 A28 2.11158 -0.00290 0.00000 -0.00868 -0.00871 2.10288 A29 1.61115 0.00225 0.00000 0.00300 0.00301 1.61416 A30 1.71160 -0.00004 0.00000 -0.00580 -0.00578 1.70582 A31 1.83408 0.00009 0.00000 0.01030 0.01029 1.84437 A32 1.55719 0.00098 0.00000 0.00291 0.00290 1.56009 A33 1.87614 -0.00018 0.00000 -0.00159 -0.00158 1.87455 A34 1.74605 -0.00101 0.00000 -0.00595 -0.00595 1.74011 A35 2.20279 -0.00049 0.00000 -0.00180 -0.00178 2.20101 A36 2.10081 -0.00022 0.00000 -0.00041 -0.00039 2.10042 A37 1.86373 0.00070 0.00000 0.00407 0.00403 1.86776 A38 1.87361 0.00066 0.00000 0.00167 0.00167 1.87527 A39 1.56662 -0.00112 0.00000 -0.00475 -0.00474 1.56188 A40 1.72913 0.00112 0.00000 0.00467 0.00467 1.73380 A41 2.19391 0.00137 0.00000 0.00536 0.00537 2.19928 A42 1.87093 -0.00154 0.00000 -0.00377 -0.00378 1.86715 A43 2.10659 -0.00004 0.00000 -0.00206 -0.00205 2.10454 A44 2.35470 -0.00067 0.00000 -0.00115 -0.00114 2.35357 A45 1.89904 0.00202 0.00000 0.00409 0.00404 1.90308 A46 2.02928 -0.00134 0.00000 -0.00281 -0.00279 2.02649 A47 1.60850 -0.00002 0.00000 0.00075 0.00069 1.60920 A48 1.58719 -0.00019 0.00000 -0.01090 -0.01088 1.57631 A49 1.52770 -0.00015 0.00000 0.00421 0.00425 1.53195 A50 2.35367 0.00032 0.00000 0.00053 0.00054 2.35421 A51 1.90380 -0.00005 0.00000 -0.00089 -0.00095 1.90285 A52 2.02542 -0.00027 0.00000 0.00057 0.00058 2.02600 A53 1.88612 -0.00112 0.00000 -0.00241 -0.00250 1.88362 D1 0.01188 0.00089 0.00000 -0.00283 -0.00285 0.00903 D2 2.19503 -0.00001 0.00000 -0.00849 -0.00851 2.18652 D3 -2.07103 0.00075 0.00000 -0.00442 -0.00445 -2.07547 D4 2.09845 0.00089 0.00000 -0.00032 -0.00033 2.09812 D5 -2.00159 -0.00002 0.00000 -0.00598 -0.00598 -2.00758 D6 0.01554 0.00074 0.00000 -0.00192 -0.00192 0.01362 D7 -2.15416 0.00060 0.00000 -0.00302 -0.00302 -2.15718 D8 0.02898 -0.00031 0.00000 -0.00867 -0.00868 0.02031 D9 2.04612 0.00045 0.00000 -0.00461 -0.00462 2.04150 D10 0.56112 0.00207 0.00000 0.00400 0.00397 0.56509 D11 -2.97413 0.00086 0.00000 0.01006 0.01009 -2.96404 D12 -1.15775 -0.00006 0.00000 0.00175 0.00175 -1.15600 D13 -1.54298 0.00127 0.00000 0.00113 0.00110 -1.54189 D14 1.20494 0.00005 0.00000 0.00720 0.00722 1.21216 D15 3.02132 -0.00086 0.00000 -0.00111 -0.00112 3.02020 D16 2.72641 0.00166 0.00000 0.00236 0.00233 2.72874 D17 -0.80884 0.00045 0.00000 0.00842 0.00845 -0.80039 D18 1.00753 -0.00047 0.00000 0.00012 0.00012 1.00765 D19 -0.59010 0.00107 0.00000 0.01358 0.01354 -0.57657 D20 2.96705 -0.00022 0.00000 -0.00597 -0.00595 2.96110 D21 1.14160 -0.00060 0.00000 0.00292 0.00291 1.14451 D22 -2.76971 0.00131 0.00000 0.02080 0.02075 -2.74896 D23 0.78745 0.00002 0.00000 0.00125 0.00126 0.78870 D24 -1.03800 -0.00036 0.00000 0.01014 0.01012 -1.02788 D25 1.51226 0.00105 0.00000 0.01496 0.01492 1.52719 D26 -1.21377 -0.00024 0.00000 -0.00459 -0.00457 -1.21834 D27 -3.03922 -0.00062 0.00000 0.00430 0.00430 -3.03492 D28 -1.45451 0.00156 0.00000 -0.00493 -0.00496 -1.45947 D29 0.75744 -0.00017 0.00000 -0.01087 -0.01087 0.74656 D30 2.77446 0.00059 0.00000 -0.00695 -0.00697 2.76749 D31 0.60584 0.00005 0.00000 -0.00941 -0.00943 0.59641 D32 -2.69286 -0.00053 0.00000 -0.01564 -0.01566 -2.70852 D33 -2.96675 0.00073 0.00000 0.00724 0.00729 -2.95945 D34 0.01774 0.00015 0.00000 0.00102 0.00106 0.01880 D35 -1.19867 0.00025 0.00000 -0.00314 -0.00317 -1.20184 D36 1.78582 -0.00033 0.00000 -0.00937 -0.00941 1.77641 D37 2.97584 0.00075 0.00000 0.00681 0.00681 2.98266 D38 -1.07394 0.00057 0.00000 0.00565 0.00567 -1.06827 D39 0.86865 0.00087 0.00000 0.00719 0.00717 0.87582 D40 -1.19425 -0.00179 0.00000 -0.00054 -0.00055 -1.19480 D41 1.03915 -0.00197 0.00000 -0.00170 -0.00169 1.03745 D42 2.98173 -0.00167 0.00000 -0.00017 -0.00019 2.98154 D43 0.90943 0.00050 0.00000 0.01034 0.01035 0.91978 D44 -3.14035 0.00032 0.00000 0.00918 0.00921 -3.13115 D45 -1.19777 0.00062 0.00000 0.01071 0.01071 -1.18706 D46 0.00196 -0.00016 0.00000 0.00058 0.00061 0.00257 D47 2.98071 -0.00035 0.00000 0.00050 0.00052 2.98123 D48 -2.98206 0.00017 0.00000 0.00569 0.00568 -2.97637 D49 -0.00330 -0.00002 0.00000 0.00560 0.00559 0.00229 D50 -0.59938 -0.00001 0.00000 0.00316 0.00315 -0.59623 D51 2.95787 0.00042 0.00000 -0.00649 -0.00647 2.95140 D52 1.19787 -0.00047 0.00000 -0.00017 -0.00018 1.19769 D53 2.70644 -0.00008 0.00000 0.00242 0.00242 2.70886 D54 -0.01949 0.00035 0.00000 -0.00723 -0.00720 -0.02670 D55 -1.77949 -0.00054 0.00000 -0.00091 -0.00092 -1.78041 D56 1.06873 -0.00077 0.00000 0.00190 0.00189 1.07062 D57 -2.98750 0.00042 0.00000 0.00620 0.00620 -2.98130 D58 -0.87414 0.00027 0.00000 0.00365 0.00365 -0.87049 D59 -1.03275 -0.00331 0.00000 -0.00567 -0.00569 -1.03844 D60 1.19421 -0.00213 0.00000 -0.00138 -0.00138 1.19283 D61 -2.97562 -0.00227 0.00000 -0.00392 -0.00393 -2.97955 D62 3.12563 -0.00079 0.00000 0.00339 0.00339 3.12902 D63 -0.93060 0.00040 0.00000 0.00768 0.00769 -0.92290 D64 1.18276 0.00026 0.00000 0.00514 0.00515 1.18791 D65 -0.09025 0.00074 0.00000 0.01701 0.01705 -0.07319 D66 -2.44563 0.00043 0.00000 0.01719 0.01718 -2.42845 D67 1.81240 0.00069 0.00000 0.01619 0.01619 1.82860 D68 0.00665 -0.00161 0.00000 -0.00729 -0.00728 -0.00063 D69 -1.78506 -0.00131 0.00000 -0.00494 -0.00495 -1.79001 D70 1.85043 -0.00071 0.00000 -0.00290 -0.00291 1.84752 D71 1.79218 -0.00068 0.00000 -0.00559 -0.00557 1.78661 D72 0.00047 -0.00039 0.00000 -0.00324 -0.00324 -0.00277 D73 -2.64722 0.00021 0.00000 -0.00120 -0.00120 -2.64843 D74 -1.85422 -0.00069 0.00000 -0.00165 -0.00162 -1.85584 D75 2.63726 -0.00040 0.00000 0.00070 0.00071 2.63797 D76 -0.01043 0.00020 0.00000 0.00274 0.00275 -0.00769 D77 1.25287 -0.00020 0.00000 -0.02238 -0.02239 1.23048 D78 -1.91686 0.00023 0.00000 -0.01247 -0.01246 -1.92933 D79 -2.03728 -0.00044 0.00000 -0.00752 -0.00751 -2.04479 D80 -0.40577 -0.00070 0.00000 -0.02213 -0.02214 -0.42791 D81 2.70768 -0.00027 0.00000 -0.01222 -0.01222 2.69546 D82 1.57362 -0.00032 0.00000 -0.01059 -0.01059 1.56303 D83 -3.07805 -0.00057 0.00000 -0.02520 -0.02523 -3.10328 D84 0.03540 -0.00014 0.00000 -0.01528 -0.01530 0.02010 D85 -1.23464 0.00088 0.00000 0.02208 0.02207 -1.21256 D86 1.92725 0.00050 0.00000 0.01317 0.01317 1.94042 D87 3.10355 0.00017 0.00000 0.01953 0.01954 3.12309 D88 -0.01774 -0.00021 0.00000 0.01061 0.01063 -0.00711 D89 0.42616 0.00023 0.00000 0.01888 0.01888 0.44504 D90 -2.69513 -0.00015 0.00000 0.00997 0.00997 -2.68516 D91 0.03996 0.00010 0.00000 -0.02024 -0.02026 0.01971 D92 -3.08560 -0.00019 0.00000 -0.02728 -0.02729 -3.11289 D93 -1.64244 0.00015 0.00000 0.01988 0.01989 -1.62256 D94 -0.04663 0.00007 0.00000 0.02216 0.02211 -0.02451 D95 3.07276 0.00042 0.00000 0.02999 0.02995 3.10271 Item Value Threshold Converged? Maximum Force 0.019501 0.000450 NO RMS Force 0.002270 0.000300 NO Maximum Displacement 0.038710 0.001800 NO RMS Displacement 0.009575 0.001200 NO Predicted change in Energy=-9.858682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151389 0.785196 -0.187197 2 6 0 -1.159869 -0.735509 -0.207381 3 6 0 0.164235 -1.342334 0.103955 4 6 0 1.333466 -0.686264 -0.287823 5 6 0 1.340629 0.710561 -0.276446 6 6 0 0.182280 1.369812 0.127972 7 1 0 0.165941 -2.431677 0.274578 8 1 0 -1.949809 -1.127349 0.489669 9 1 0 -1.453736 -1.088903 -1.236185 10 1 0 -1.454775 1.169487 -1.201195 11 1 0 -1.923377 1.164168 0.536651 12 1 0 2.266356 -1.246116 -0.448820 13 1 0 2.278012 1.263893 -0.430371 14 1 0 0.195608 2.454238 0.323986 15 6 0 0.395701 -0.712216 2.171363 16 1 0 1.269386 -1.362321 2.259390 17 6 0 0.404422 0.697956 2.184082 18 1 0 1.286851 1.333918 2.286253 19 6 0 -0.911278 1.135893 2.724763 20 6 0 -0.920721 -1.144426 2.714107 21 8 0 -1.441674 -2.221866 2.954266 22 8 0 -1.427149 2.216040 2.964531 23 8 0 -1.689827 -0.002422 3.018351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520862 0.000000 3 C 2.518336 1.489436 0.000000 4 C 2.889606 2.495119 1.396788 0.000000 5 C 2.494732 2.889356 2.396452 1.396890 0.000000 6 C 1.489893 2.519167 2.712312 2.392815 1.392816 7 H 3.506689 2.206138 1.102626 2.173908 3.399585 8 H 2.180241 1.124021 2.159670 3.402785 3.846014 9 H 2.168879 1.126802 2.116136 2.971532 3.459428 10 H 1.126017 2.168788 3.260958 3.471649 2.979942 11 H 1.124074 2.178371 3.290577 3.835477 3.394204 12 H 3.984427 3.472468 2.175714 1.099835 2.171467 13 H 3.471178 3.983260 3.397937 2.171543 1.099344 14 H 2.204861 3.506302 3.803072 3.395849 2.170715 15 C 3.193514 2.842316 2.173661 2.632047 2.984786 16 H 4.056817 3.518399 2.422325 2.636181 3.276031 17 C 2.837451 3.197018 2.923594 2.981527 2.632649 18 H 3.516258 4.060441 3.631118 3.272488 2.637971 19 C 2.942814 3.487322 3.763904 4.175501 3.776141 20 C 3.492022 2.959645 2.833583 3.781912 4.183072 21 O 4.358380 3.504951 3.387742 4.535484 5.174730 22 O 3.472283 4.340980 4.835020 5.159668 4.520065 23 O 3.344518 3.350167 3.704944 4.531967 4.532956 6 7 8 9 10 6 C 0.000000 7 H 3.804350 0.000000 8 H 3.303398 2.494782 0.000000 9 H 3.253114 2.590135 1.796145 0.000000 10 H 2.118199 4.215805 2.894743 2.258661 0.000000 11 H 2.154785 4.167018 2.292151 2.905140 1.799924 12 H 3.393986 2.518056 4.320986 3.805751 4.499780 13 H 2.171419 4.314515 4.943580 4.484521 3.812713 14 H 1.102080 4.886255 4.178281 4.208125 2.588538 15 C 2.925035 2.570434 2.915792 3.895342 4.282430 16 H 3.631706 2.510098 3.681079 4.439503 5.080034 17 C 2.174471 3.673919 3.427124 4.282971 3.890894 18 H 2.424776 4.413954 4.445393 5.078233 4.439127 19 C 2.827350 4.459974 3.346111 4.575269 3.963542 20 C 3.771750 2.964651 2.451008 3.986477 4.579192 21 O 4.850290 3.131960 2.744158 4.340925 5.363702 22 O 3.369337 5.601345 4.192418 5.345032 4.295266 23 O 3.707034 4.107730 2.779799 4.397415 4.385566 11 12 13 14 15 11 H 0.000000 12 H 4.932999 0.000000 13 H 4.312395 2.510103 0.000000 14 H 2.489901 4.310203 2.514435 0.000000 15 C 3.401649 3.263397 3.770559 3.671412 0.000000 16 H 4.420940 2.888226 3.892189 4.411905 1.092571 17 C 2.889642 3.765420 3.265882 2.566727 1.410256 18 H 3.659984 3.885438 2.892637 2.509266 2.234729 19 C 2.411012 5.083596 4.488076 2.954142 2.330225 20 C 3.328099 4.491315 5.091133 4.461978 1.488067 21 O 4.188331 5.126653 6.119015 5.609368 2.503583 22 O 2.692077 6.105691 5.114700 3.108465 3.539291 23 O 2.752147 5.405500 5.407493 4.104832 2.360216 16 17 18 19 20 16 H 0.000000 17 C 2.235749 0.000000 18 H 2.696429 1.092505 0.000000 19 C 3.348572 1.488352 2.250172 0.000000 20 C 2.247402 2.330515 3.346434 2.280363 0.000000 21 O 2.927715 3.539295 4.531522 3.407130 1.220633 22 O 4.535768 2.503664 2.933257 1.220791 3.407626 23 O 3.343992 2.360596 3.344007 1.409998 1.410057 21 22 23 21 O 0.000000 22 O 4.437941 0.000000 23 O 2.234192 2.234608 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 0.976497 -0.763260 1.434632 2 6 0 0.973621 0.757559 1.445773 3 6 0 1.364163 1.363111 0.142238 4 6 0 2.297787 0.713475 -0.668526 5 6 0 2.306303 -0.683376 -0.674615 6 6 0 1.381114 -1.349099 0.125870 7 1 0 1.206064 2.450473 0.050402 8 1 0 -0.030258 1.140204 1.776276 9 1 0 1.711198 1.121973 2.215750 10 1 0 1.704277 -1.136665 2.208465 11 1 0 -0.033375 -1.151647 1.739355 12 1 0 2.900250 1.276689 -1.396170 13 1 0 2.916666 -1.233345 -1.405058 14 1 0 1.229864 -2.435632 0.020282 15 6 0 -0.299470 0.710230 -1.095046 16 1 0 0.057048 1.360796 -1.897150 17 6 0 -0.291189 -0.699979 -1.103102 18 1 0 0.071080 -1.335541 -1.914514 19 6 0 -1.415622 -1.146200 -0.236080 20 6 0 -1.435236 1.134076 -0.232067 21 8 0 -1.916196 2.207862 0.092902 22 8 0 -1.870912 -2.229848 0.093688 23 8 0 -2.072969 -0.012581 0.284398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185880 0.8789410 0.6745938 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 470.3461879403 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001229 0.000045 -0.005273 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) = -0.503573186557E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 -0.000026576 0.000532247 0.000444333 2 6 -0.000291951 -0.000870795 -0.000643789 3 6 0.002697737 0.001175798 -0.001397767 4 6 -0.002424927 -0.002128623 0.000261371 5 6 0.000308377 -0.000293228 -0.000510344 6 6 -0.000889498 0.000567373 -0.000461476 7 1 0.000081825 0.000476966 0.000401898 8 1 0.000824690 0.000086639 0.000903065 9 1 0.000179916 0.000057871 -0.000100177 10 1 0.000028493 0.000124633 -0.000123103 11 1 0.000008401 0.000119921 0.000021929 12 1 -0.000342927 0.000073323 0.000260052 13 1 0.000214929 -0.000037189 0.000220536 14 1 0.000033783 0.000130558 0.000229814 15 6 -0.000129221 0.000889261 0.000286788 16 1 0.000053249 0.000137321 0.000082800 17 6 -0.000521825 -0.001264194 0.000194148 18 1 -0.000162356 0.000046797 0.000007655 19 6 0.000221626 0.000013753 0.000885231 20 6 -0.000197925 0.000243839 0.000441557 21 8 -0.000004720 0.000370587 -0.000722435 22 8 0.000108007 -0.000564623 -0.000413857 23 8 0.000230893 0.000111766 -0.000268230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002697737 RMS 0.000683447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003022552 RMS 0.000314187 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 13 14 15 18 19 20 22 23 24 25 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 --- -0.05740 -0.00311 0.00276 0.00580 0.01491 Eigenvalues --- 0.01645 0.01898 0.02095 0.02594 0.02845 Eigenvalues --- 0.02940 0.03169 0.03550 0.03593 0.03916 Eigenvalues --- 0.04380 0.04689 0.04870 0.05282 0.05653 Eigenvalues --- 0.06434 0.06938 0.07284 0.07372 0.08089 Eigenvalues --- 0.08549 0.08711 0.09209 0.09383 0.10067 Eigenvalues --- 0.11059 0.12242 0.12932 0.14051 0.15753 Eigenvalues --- 0.16017 0.17657 0.19265 0.19904 0.24880 Eigenvalues --- 0.25604 0.26319 0.27537 0.29930 0.31502 Eigenvalues --- 0.35155 0.35604 0.35650 0.36128 0.36155 Eigenvalues --- 0.36186 0.36196 0.36443 0.36641 0.36785 Eigenvalues --- 0.38293 0.38522 0.44326 0.48683 0.50674 Eigenvalues --- 0.61759 0.88480 0.943081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D32 D75 D31 1 0.48608 0.43450 -0.20447 0.17120 -0.16987 D22 D53 D19 D89 D13 1 0.16436 0.15572 0.14985 -0.14980 -0.14968 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00392 0.01217 0.00090 -0.05740 2 R2 0.02597 -0.01557 -0.00065 -0.00311 3 R3 -0.01595 0.00116 -0.00002 0.00276 4 R4 -0.01379 0.00617 -0.00003 0.00580 5 R5 -0.00232 -0.00340 0.00019 0.01491 6 R6 -0.00807 0.00838 0.00020 0.01645 7 R7 -0.01415 -0.00111 -0.00015 0.01898 8 R8 0.06551 -0.08739 -0.00005 0.02095 9 R9 -0.00859 -0.00266 0.00054 0.02594 10 R10 -0.25817 0.43450 0.00032 0.02845 11 R11 -0.04030 0.08881 -0.00031 0.02940 12 R12 -0.00809 0.00292 0.00023 0.03169 13 R13 0.06501 -0.07097 -0.00031 0.03550 14 R14 -0.00802 0.00506 -0.00013 0.03593 15 R15 -0.00852 0.00157 0.00014 0.03916 16 R16 -0.31745 0.48608 -0.00004 0.04380 17 R17 0.21668 -0.10486 0.00003 0.04689 18 R18 -0.00539 -0.00077 -0.00033 0.04870 19 R19 0.00506 -0.07353 -0.00035 0.05282 20 R20 0.01646 0.02533 0.00045 0.05653 21 R21 -0.00538 -0.00457 -0.00016 0.06434 22 R22 0.01534 0.02762 0.00011 0.06938 23 R23 0.01512 0.01455 -0.00006 0.07284 24 R24 -0.00266 0.02941 0.00005 0.07372 25 R25 0.01505 0.01211 0.00000 0.08089 26 R26 0.00345 0.02186 0.00002 0.08549 27 A1 -0.00992 0.01270 -0.00027 0.08711 28 A2 -0.00052 -0.00142 0.00011 0.09209 29 A3 -0.00091 0.00094 0.00017 0.09383 30 A4 -0.00919 0.00850 -0.00023 0.10067 31 A5 0.00940 -0.00912 -0.00003 0.11059 32 A6 0.01237 -0.01312 -0.00014 0.12242 33 A7 -0.03633 0.02803 0.00041 0.12932 34 A8 0.03615 -0.02572 0.00002 0.14051 35 A9 -0.00492 -0.00710 -0.00006 0.15753 36 A10 -0.02405 -0.00199 0.00013 0.16017 37 A11 0.02919 -0.02214 -0.00005 0.17657 38 A12 0.00248 0.02934 -0.00020 0.19265 39 A13 -0.03567 0.03716 -0.00033 0.19904 40 A14 -0.00964 0.00530 -0.00006 0.24880 41 A15 0.05557 -0.06197 0.00015 0.25604 42 A16 -0.01966 0.02209 0.00031 0.26319 43 A17 0.10368 -0.06792 -0.00012 0.27537 44 A18 0.00107 -0.02999 0.00074 0.29930 45 A19 -0.02636 0.02460 -0.00031 0.31502 46 A20 0.00951 0.00365 0.00011 0.35155 47 A21 0.01891 -0.03281 -0.00002 0.35604 48 A22 -0.02823 0.01648 0.00006 0.35650 49 A23 0.01649 -0.02911 -0.00012 0.36128 50 A24 0.01331 0.00949 -0.00005 0.36155 51 A25 -0.03817 0.04103 0.00006 0.36186 52 A26 -0.01112 0.00543 0.00005 0.36196 53 A27 0.03744 -0.05597 0.00005 0.36443 54 A28 -0.01528 0.01273 0.00003 0.36641 55 A29 0.08994 -0.06737 -0.00002 0.36785 56 A30 0.03572 -0.02652 -0.00028 0.38293 57 A31 -0.03783 0.09223 -0.00013 0.38522 58 A32 0.09241 -0.07439 0.00114 0.44326 59 A33 -0.00703 -0.00043 0.00279 0.48683 60 A34 0.08624 -0.07140 0.00082 0.50674 61 A35 -0.05036 0.04348 -0.00172 0.61759 62 A36 -0.02250 0.00455 -0.00012 0.88480 63 A37 -0.01419 0.02507 -0.00072 0.94308 64 A38 0.02273 -0.02316 0.000001000.00000 65 A39 0.07022 -0.07246 0.000001000.00000 66 A40 0.07466 -0.04307 0.000001000.00000 67 A41 -0.05316 0.04814 0.000001000.00000 68 A42 -0.00402 0.01153 0.000001000.00000 69 A43 -0.02720 0.01077 0.000001000.00000 70 A44 -0.02984 0.00950 0.000001000.00000 71 A45 0.01868 -0.01414 0.000001000.00000 72 A46 0.01118 0.00434 0.000001000.00000 73 A47 -0.08913 0.05293 0.000001000.00000 74 A48 0.01737 -0.04723 0.000001000.00000 75 A49 0.08301 0.03342 0.000001000.00000 76 A50 -0.02770 0.01102 0.000001000.00000 77 A51 0.02283 -0.01896 0.000001000.00000 78 A52 0.00499 0.00739 0.000001000.00000 79 A53 -0.02241 -0.00091 0.000001000.00000 80 D1 0.01195 -0.00027 0.000001000.00000 81 D2 -0.01870 -0.00210 0.000001000.00000 82 D3 0.00178 0.01469 0.000001000.00000 83 D4 -0.00651 0.01777 0.000001000.00000 84 D5 -0.03715 0.01593 0.000001000.00000 85 D6 -0.01668 0.03272 0.000001000.00000 86 D7 0.00757 0.00167 0.000001000.00000 87 D8 -0.02307 -0.00016 0.000001000.00000 88 D9 -0.00259 0.01663 0.000001000.00000 89 D10 0.13429 -0.13766 0.000001000.00000 90 D11 -0.04263 0.02413 0.000001000.00000 91 D12 0.01528 -0.03485 0.000001000.00000 92 D13 0.14748 -0.14968 0.000001000.00000 93 D14 -0.02943 0.01211 0.000001000.00000 94 D15 0.02847 -0.04687 0.000001000.00000 95 D16 0.13305 -0.13411 0.000001000.00000 96 D17 -0.04387 0.02768 0.000001000.00000 97 D18 0.01404 -0.03130 0.000001000.00000 98 D19 -0.18302 0.14985 0.000001000.00000 99 D20 -0.00811 -0.02444 0.000001000.00000 100 D21 -0.03666 0.04226 0.000001000.00000 101 D22 -0.18457 0.16436 0.000001000.00000 102 D23 -0.00967 -0.00993 0.000001000.00000 103 D24 -0.03821 0.05676 0.000001000.00000 104 D25 -0.19145 0.14297 0.000001000.00000 105 D26 -0.01655 -0.03132 0.000001000.00000 106 D27 -0.04509 0.03537 0.000001000.00000 107 D28 0.04064 0.00051 0.000001000.00000 108 D29 0.00262 0.01637 0.000001000.00000 109 D30 0.02644 0.00559 0.000001000.00000 110 D31 0.21528 -0.16987 0.000001000.00000 111 D32 0.23119 -0.20447 0.000001000.00000 112 D33 0.03438 0.00883 0.000001000.00000 113 D34 0.05029 -0.02577 0.000001000.00000 114 D35 0.09536 -0.06396 0.000001000.00000 115 D36 0.11127 -0.09856 0.000001000.00000 116 D37 0.01953 -0.02918 0.000001000.00000 117 D38 -0.00019 -0.01156 0.000001000.00000 118 D39 0.01697 -0.01314 0.000001000.00000 119 D40 0.01545 -0.01628 0.000001000.00000 120 D41 -0.00427 0.00135 0.000001000.00000 121 D42 0.01289 -0.00023 0.000001000.00000 122 D43 0.01518 -0.01062 0.000001000.00000 123 D44 -0.00455 0.00700 0.000001000.00000 124 D45 0.01261 0.00542 0.000001000.00000 125 D46 -0.05426 0.02110 0.000001000.00000 126 D47 -0.04231 0.00045 0.000001000.00000 127 D48 -0.06921 0.05204 0.000001000.00000 128 D49 -0.05726 0.03139 0.000001000.00000 129 D50 -0.11403 0.13125 0.000001000.00000 130 D51 0.07075 -0.03706 0.000001000.00000 131 D52 -0.02330 0.03291 0.000001000.00000 132 D53 -0.12632 0.15572 0.000001000.00000 133 D54 0.05846 -0.01259 0.000001000.00000 134 D55 -0.03558 0.05738 0.000001000.00000 135 D56 0.00307 0.00549 0.000001000.00000 136 D57 -0.02126 0.02345 0.000001000.00000 137 D58 -0.02926 0.01711 0.000001000.00000 138 D59 0.01606 -0.01272 0.000001000.00000 139 D60 -0.00827 0.00525 0.000001000.00000 140 D61 -0.01627 -0.00110 0.000001000.00000 141 D62 0.01021 -0.00967 0.000001000.00000 142 D63 -0.01412 0.00829 0.000001000.00000 143 D64 -0.02212 0.00195 0.000001000.00000 144 D65 -0.06107 0.04727 0.000001000.00000 145 D66 -0.03024 0.03661 0.000001000.00000 146 D67 -0.03346 0.02772 0.000001000.00000 147 D68 -0.01240 0.00931 0.000001000.00000 148 D69 -0.09842 0.10109 0.000001000.00000 149 D70 0.07913 -0.04377 0.000001000.00000 150 D71 0.08035 -0.06891 0.000001000.00000 151 D72 -0.00567 0.02287 0.000001000.00000 152 D73 0.17188 -0.12199 0.000001000.00000 153 D74 -0.10067 0.07942 0.000001000.00000 154 D75 -0.18670 0.17120 0.000001000.00000 155 D76 -0.00915 0.02634 0.000001000.00000 156 D77 -0.04633 -0.01741 0.000001000.00000 157 D78 -0.03738 -0.05745 0.000001000.00000 158 D79 -0.13553 0.12536 0.000001000.00000 159 D80 -0.20234 0.11239 0.000001000.00000 160 D81 -0.19338 0.07235 0.000001000.00000 161 D82 0.04274 -0.02561 0.000001000.00000 162 D83 -0.02406 -0.03859 0.000001000.00000 163 D84 -0.01511 -0.07863 0.000001000.00000 164 D85 0.08620 -0.04034 0.000001000.00000 165 D86 0.08367 -0.00467 0.000001000.00000 166 D87 0.03332 -0.00165 0.000001000.00000 167 D88 0.03079 0.03402 0.000001000.00000 168 D89 0.20864 -0.14980 0.000001000.00000 169 D90 0.20611 -0.11412 0.000001000.00000 170 D91 -0.04051 -0.08335 0.000001000.00000 171 D92 -0.04219 -0.05525 0.000001000.00000 172 D93 0.10106 0.03207 0.000001000.00000 173 D94 0.03462 0.10013 0.000001000.00000 174 D95 0.04125 0.06865 0.000001000.00000 RFO step: Lambda0=1.403623963D-05 Lambda=-3.24226015D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04975126 RMS(Int)= 0.00297529 Iteration 2 RMS(Cart)= 0.00344500 RMS(Int)= 0.00056767 Iteration 3 RMS(Cart)= 0.00001898 RMS(Int)= 0.00056730 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87401 0.00049 0.00000 0.01238 0.01227 2.88629 R2 2.81549 -0.00044 0.00000 -0.01046 -0.01070 2.80479 R3 2.12786 0.00015 0.00000 0.00238 0.00238 2.13024 R4 2.12419 0.00005 0.00000 0.00009 0.00009 2.12428 R5 2.81463 -0.00009 0.00000 -0.00011 -0.00048 2.81415 R6 2.12409 -0.00016 0.00000 -0.00154 -0.00123 2.12286 R7 2.12935 0.00003 0.00000 0.00007 0.00007 2.12941 R8 2.63955 -0.00302 0.00000 -0.02533 -0.02499 2.61455 R9 2.08366 -0.00041 0.00000 -0.00458 -0.00458 2.07908 R10 4.10762 0.00048 0.00000 -0.03459 -0.03498 4.07265 R11 2.63974 0.00043 0.00000 -0.00145 -0.00080 2.63894 R12 2.07839 -0.00037 0.00000 -0.00430 -0.00430 2.07408 R13 2.63204 0.00068 0.00000 0.01843 0.01870 2.65074 R14 2.07746 0.00013 0.00000 0.00281 0.00281 2.08027 R15 2.08263 0.00017 0.00000 0.00166 0.00166 2.08429 R16 4.10916 0.00053 0.00000 -0.00636 -0.00656 4.10260 R17 4.63173 -0.00056 0.00000 -0.04613 -0.04562 4.58612 R18 2.06466 -0.00003 0.00000 0.00004 0.00004 2.06470 R19 2.66500 -0.00110 0.00000 -0.00623 -0.00673 2.65827 R20 2.81204 -0.00020 0.00000 -0.00731 -0.00754 2.80450 R21 2.06454 -0.00010 0.00000 -0.00154 -0.00154 2.06300 R22 2.81258 -0.00033 0.00000 -0.00697 -0.00688 2.80570 R23 2.30696 -0.00063 0.00000 -0.00488 -0.00488 2.30208 R24 2.66451 -0.00047 0.00000 -0.00637 -0.00636 2.65815 R25 2.30666 -0.00047 0.00000 -0.00329 -0.00329 2.30337 R26 2.66462 -0.00034 0.00000 -0.00706 -0.00713 2.65750 A1 1.98247 -0.00042 0.00000 -0.00704 -0.00739 1.97509 A2 1.90476 0.00013 0.00000 0.00646 0.00634 1.91111 A3 1.91965 0.00025 0.00000 0.00674 0.00702 1.92667 A4 1.87314 0.00013 0.00000 -0.00119 -0.00076 1.87238 A5 1.92437 0.00000 0.00000 -0.00491 -0.00508 1.91929 A6 1.85437 -0.00007 0.00000 0.00036 0.00026 1.85463 A7 1.98193 0.00018 0.00000 0.00275 0.00265 1.98457 A8 1.92225 -0.00021 0.00000 -0.03305 -0.03258 1.88967 A9 1.90410 0.00007 0.00000 0.01039 0.01021 1.91431 A10 1.93169 -0.00013 0.00000 0.00595 0.00491 1.93660 A11 1.87017 -0.00012 0.00000 -0.00127 -0.00102 1.86915 A12 1.84792 0.00022 0.00000 0.01761 0.01805 1.86597 A13 2.08768 0.00021 0.00000 -0.00035 -0.00016 2.08752 A14 2.02220 0.00001 0.00000 0.00062 0.00031 2.02252 A15 1.74708 -0.00015 0.00000 0.01065 0.00956 1.75664 A16 2.10151 -0.00020 0.00000 0.01005 0.00992 2.11142 A17 1.61228 0.00028 0.00000 0.00207 0.00244 1.61472 A18 1.71030 -0.00020 0.00000 -0.03832 -0.03786 1.67244 A19 2.06200 0.00036 0.00000 0.00304 0.00268 2.06468 A20 2.10830 -0.00034 0.00000 -0.00991 -0.01039 2.09790 A21 2.10116 -0.00005 0.00000 -0.00133 -0.00194 2.09922 A22 2.06167 -0.00021 0.00000 -0.00245 -0.00265 2.05902 A23 2.10196 -0.00001 0.00000 -0.00214 -0.00243 2.09953 A24 2.10779 0.00019 0.00000 -0.00127 -0.00155 2.10624 A25 2.09129 -0.00021 0.00000 -0.01245 -0.01250 2.07879 A26 2.02034 0.00000 0.00000 0.01236 0.01236 2.03269 A27 1.74186 0.00011 0.00000 0.00421 0.00346 1.74533 A28 2.10288 0.00026 0.00000 0.00414 0.00427 2.10714 A29 1.61416 -0.00018 0.00000 0.00808 0.00845 1.62261 A30 1.70582 -0.00004 0.00000 -0.02335 -0.02313 1.68269 A31 1.84437 0.00037 0.00000 0.03333 0.03072 1.87509 A32 1.56009 -0.00010 0.00000 0.03806 0.03851 1.59860 A33 1.87455 0.00004 0.00000 -0.00342 -0.00359 1.87096 A34 1.74011 0.00006 0.00000 -0.01091 -0.01134 1.72877 A35 2.20101 0.00000 0.00000 -0.01336 -0.01355 2.18746 A36 2.10042 0.00007 0.00000 -0.00302 -0.00264 2.09778 A37 1.86776 -0.00005 0.00000 0.00228 0.00181 1.86956 A38 1.87527 0.00008 0.00000 0.00724 0.00644 1.88171 A39 1.56188 0.00004 0.00000 -0.00796 -0.00732 1.55457 A40 1.73380 -0.00009 0.00000 0.03849 0.03861 1.77241 A41 2.19928 -0.00013 0.00000 -0.00179 -0.00185 2.19743 A42 1.86715 0.00016 0.00000 -0.00330 -0.00402 1.86313 A43 2.10454 -0.00006 0.00000 -0.01235 -0.01219 2.09235 A44 2.35357 0.00004 0.00000 0.00129 0.00131 2.35488 A45 1.90308 0.00003 0.00000 0.00413 0.00216 1.90524 A46 2.02649 -0.00006 0.00000 -0.00481 -0.00479 2.02170 A47 1.60920 -0.00005 0.00000 -0.00778 -0.00937 1.59983 A48 1.57631 -0.00022 0.00000 -0.08360 -0.08302 1.49329 A49 1.53195 0.00014 0.00000 0.01099 0.01161 1.54356 A50 2.35421 -0.00008 0.00000 -0.00266 -0.00482 2.34938 A51 1.90285 0.00007 0.00000 0.00138 -0.00078 1.90207 A52 2.02600 0.00002 0.00000 0.00288 0.00205 2.02805 A53 1.88362 -0.00020 0.00000 -0.00149 -0.00385 1.87977 D1 0.00903 -0.00003 0.00000 -0.04392 -0.04404 -0.03501 D2 2.18652 -0.00022 0.00000 -0.05993 -0.06070 2.12582 D3 -2.07547 -0.00004 0.00000 -0.05132 -0.05166 -2.12713 D4 2.09812 -0.00004 0.00000 -0.04547 -0.04538 2.05274 D5 -2.00758 -0.00024 0.00000 -0.06149 -0.06205 -2.06962 D6 0.01362 -0.00005 0.00000 -0.05287 -0.05301 -0.03939 D7 -2.15718 0.00009 0.00000 -0.03751 -0.03733 -2.19451 D8 0.02031 -0.00011 0.00000 -0.05352 -0.05399 -0.03369 D9 2.04150 0.00008 0.00000 -0.04491 -0.04495 1.99655 D10 0.56509 -0.00017 0.00000 0.04420 0.04386 0.60895 D11 -2.96404 0.00002 0.00000 0.05627 0.05627 -2.90777 D12 -1.15600 0.00003 0.00000 0.03535 0.03514 -1.12086 D13 -1.54189 -0.00016 0.00000 0.04129 0.04102 -1.50087 D14 1.21216 0.00003 0.00000 0.05336 0.05343 1.26559 D15 3.02020 0.00004 0.00000 0.03244 0.03230 3.05250 D16 2.72874 -0.00015 0.00000 0.04408 0.04376 2.77250 D17 -0.80039 0.00004 0.00000 0.05615 0.05617 -0.74422 D18 1.00765 0.00005 0.00000 0.03523 0.03504 1.04269 D19 -0.57657 -0.00029 0.00000 0.01559 0.01578 -0.56079 D20 2.96110 -0.00030 0.00000 -0.01384 -0.01394 2.94716 D21 1.14451 0.00001 0.00000 0.02434 0.02439 1.16890 D22 -2.74896 -0.00005 0.00000 0.05270 0.05304 -2.69592 D23 0.78870 -0.00005 0.00000 0.02327 0.02333 0.81203 D24 -1.02788 0.00025 0.00000 0.06146 0.06165 -0.96623 D25 1.52719 -0.00017 0.00000 0.02943 0.02954 1.55673 D26 -1.21834 -0.00018 0.00000 0.00000 -0.00018 -1.21851 D27 -3.03492 0.00012 0.00000 0.03818 0.03815 -2.99677 D28 -1.45947 0.00007 0.00000 -0.07769 -0.07846 -1.53793 D29 0.74656 0.00006 0.00000 -0.09418 -0.09512 0.65144 D30 2.76749 -0.00003 0.00000 -0.08290 -0.08356 2.68394 D31 0.59641 0.00014 0.00000 0.01112 0.01084 0.60724 D32 -2.70852 -0.00005 0.00000 -0.04558 -0.04588 -2.75440 D33 -2.95945 0.00021 0.00000 0.03961 0.03975 -2.91970 D34 0.01880 0.00001 0.00000 -0.01710 -0.01696 0.00184 D35 -1.20184 0.00012 0.00000 -0.00243 -0.00171 -1.20355 D36 1.77641 -0.00008 0.00000 -0.05913 -0.05842 1.71799 D37 2.98266 -0.00004 0.00000 0.04791 0.04745 3.03011 D38 -1.06827 -0.00008 0.00000 0.04760 0.04739 -1.02088 D39 0.87582 -0.00010 0.00000 0.04464 0.04377 0.91959 D40 -1.19480 0.00021 0.00000 0.04967 0.04938 -1.14543 D41 1.03745 0.00018 0.00000 0.04936 0.04932 1.08678 D42 2.98154 0.00016 0.00000 0.04640 0.04570 3.02724 D43 0.91978 0.00004 0.00000 0.05518 0.05517 0.97495 D44 -3.13115 0.00000 0.00000 0.05487 0.05511 -3.07604 D45 -1.18706 -0.00002 0.00000 0.05191 0.05149 -1.13557 D46 0.00257 -0.00002 0.00000 -0.00958 -0.00956 -0.00699 D47 2.98123 -0.00023 0.00000 -0.04998 -0.05012 2.93112 D48 -2.97637 0.00020 0.00000 0.04772 0.04802 -2.92836 D49 0.00229 -0.00001 0.00000 0.00732 0.00746 0.00975 D50 -0.59623 -0.00010 0.00000 -0.02058 -0.02041 -0.61664 D51 2.95140 -0.00023 0.00000 -0.03481 -0.03494 2.91646 D52 1.19769 -0.00012 0.00000 -0.01301 -0.01363 1.18405 D53 2.70886 0.00013 0.00000 0.02005 0.02040 2.72926 D54 -0.02670 0.00000 0.00000 0.00582 0.00587 -0.02083 D55 -1.78041 0.00011 0.00000 0.02762 0.02718 -1.75323 D56 1.07062 0.00016 0.00000 0.04457 0.04464 1.11526 D57 -2.98130 0.00006 0.00000 0.04122 0.04126 -2.94004 D58 -0.87049 0.00000 0.00000 0.03057 0.03095 -0.83954 D59 -1.03844 0.00041 0.00000 0.05486 0.05499 -0.98345 D60 1.19283 0.00031 0.00000 0.05151 0.05161 1.24444 D61 -2.97955 0.00025 0.00000 0.04086 0.04129 -2.93825 D62 3.12902 0.00018 0.00000 0.05225 0.05221 -3.10196 D63 -0.92290 0.00008 0.00000 0.04891 0.04883 -0.87407 D64 1.18791 0.00002 0.00000 0.03826 0.03852 1.22642 D65 -0.07319 -0.00006 0.00000 0.10990 0.11094 0.03774 D66 -2.42845 0.00004 0.00000 0.11793 0.11659 -2.31186 D67 1.82860 0.00001 0.00000 0.11180 0.11065 1.93925 D68 -0.00063 0.00018 0.00000 -0.05300 -0.05315 -0.05378 D69 -1.79001 0.00012 0.00000 -0.04747 -0.04777 -1.83778 D70 1.84752 0.00018 0.00000 -0.00815 -0.00861 1.83891 D71 1.78661 0.00008 0.00000 -0.01167 -0.01167 1.77494 D72 -0.00277 0.00002 0.00000 -0.00614 -0.00629 -0.00906 D73 -2.64843 0.00007 0.00000 0.03318 0.03287 -2.61555 D74 -1.85584 0.00012 0.00000 -0.04027 -0.03968 -1.89552 D75 2.63797 0.00006 0.00000 -0.03474 -0.03430 2.60367 D76 -0.00769 0.00012 0.00000 0.00458 0.00486 -0.00283 D77 1.23048 -0.00032 0.00000 -0.18442 -0.18418 1.04630 D78 -1.92933 -0.00007 0.00000 -0.06720 -0.06690 -1.99623 D79 -2.04479 0.00012 0.00000 -0.09588 -0.09585 -2.14064 D80 -0.42791 -0.00025 0.00000 -0.22208 -0.22217 -0.65008 D81 2.69546 -0.00001 0.00000 -0.10487 -0.10489 2.59058 D82 1.56303 0.00011 0.00000 -0.06558 -0.06571 1.49732 D83 -3.10328 -0.00027 0.00000 -0.19178 -0.19203 2.98788 D84 0.02010 -0.00002 0.00000 -0.07457 -0.07475 -0.05465 D85 -1.21256 0.00020 0.00000 0.16030 0.15991 -1.05265 D86 1.94042 -0.00007 0.00000 0.08887 0.08789 2.02831 D87 3.12309 0.00010 0.00000 0.13827 0.13862 -3.02148 D88 -0.00711 -0.00017 0.00000 0.06684 0.06659 0.05948 D89 0.44504 0.00018 0.00000 0.17160 0.17161 0.61664 D90 -2.68516 -0.00010 0.00000 0.10017 0.09958 -2.58558 D91 0.01971 0.00015 0.00000 -0.11353 -0.11333 -0.09362 D92 -3.11289 -0.00006 0.00000 -0.16996 -0.17001 3.00029 D93 -1.62256 -0.00007 0.00000 0.12091 0.12207 -1.50049 D94 -0.02451 -0.00008 0.00000 0.11642 0.11616 0.09165 D95 3.10271 0.00011 0.00000 0.20882 0.20909 -2.97139 Item Value Threshold Converged? Maximum Force 0.003023 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.250372 0.001800 NO RMS Displacement 0.049917 0.001200 NO Predicted change in Energy=-1.399385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142574 0.814327 -0.213580 2 6 0 -1.172224 -0.712506 -0.186757 3 6 0 0.147418 -1.331745 0.117797 4 6 0 1.308880 -0.703437 -0.295096 5 6 0 1.342284 0.692628 -0.294965 6 6 0 0.189970 1.378302 0.116882 7 1 0 0.133299 -2.410375 0.334143 8 1 0 -1.949387 -1.036640 0.556825 9 1 0 -1.497419 -1.103499 -1.192309 10 1 0 -1.413421 1.177845 -1.245687 11 1 0 -1.919977 1.233429 0.481864 12 1 0 2.235759 -1.279125 -0.413893 13 1 0 2.297113 1.225259 -0.423176 14 1 0 0.225539 2.458290 0.337963 15 6 0 0.420569 -0.702473 2.160854 16 1 0 1.321104 -1.313087 2.260562 17 6 0 0.385924 0.703757 2.171106 18 1 0 1.247141 1.364529 2.287206 19 6 0 -0.928719 1.095244 2.739277 20 6 0 -0.868072 -1.175305 2.725055 21 8 0 -1.413080 -2.261267 2.821774 22 8 0 -1.525358 2.147770 2.881543 23 8 0 -1.625487 -0.062164 3.131110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527356 0.000000 3 C 2.525770 1.489183 0.000000 4 C 2.884421 2.483485 1.383563 0.000000 5 C 2.489168 2.882510 2.386664 1.396465 0.000000 6 C 1.484233 2.513811 2.710381 2.399026 1.402710 7 H 3.510919 2.204197 1.100203 2.166003 3.389107 8 H 2.161145 1.123370 2.162504 3.384243 3.814579 9 H 2.182173 1.126837 2.115174 2.973274 3.477818 10 H 1.127275 2.180124 3.254743 3.442931 2.955202 11 H 1.124119 2.189258 3.314632 3.844560 3.396804 12 H 3.979422 3.462224 2.155604 1.097557 2.168006 13 H 3.470482 3.980845 3.384097 2.170917 1.100832 14 H 2.208744 3.504714 3.797228 3.401604 2.182951 15 C 3.222117 2.836964 2.155152 2.611664 2.971012 16 H 4.088641 3.544962 2.443222 2.627396 3.248701 17 C 2.834654 3.161194 2.901075 2.985665 2.645043 18 H 3.502484 4.035827 3.631201 3.308864 2.669852 19 C 2.973889 3.448033 3.731020 4.177263 3.811322 20 C 3.559433 2.964008 2.802408 3.752745 4.182747 21 O 4.329645 3.392334 3.257401 4.421626 5.102116 22 O 3.391811 4.209554 4.747999 5.123799 4.520067 23 O 3.491188 3.411251 3.719555 4.556384 4.595146 6 7 8 9 10 6 C 0.000000 7 H 3.795324 0.000000 8 H 3.256124 2.504859 0.000000 9 H 3.274232 2.587899 1.807821 0.000000 10 H 2.113679 4.214680 2.905212 2.283514 0.000000 11 H 2.146177 4.185101 2.271497 2.905623 1.801144 12 H 3.395422 2.501923 4.303085 3.817511 4.477175 13 H 2.180628 4.298076 4.910128 4.518092 3.800900 14 H 1.102957 4.869540 4.122225 4.242246 2.614130 15 C 2.925854 2.517206 2.881192 3.883710 4.301586 16 H 3.621934 2.515157 3.698007 4.462098 5.096681 17 C 2.171001 3.624372 3.329949 4.257431 3.890614 18 H 2.414148 4.393746 4.356331 5.072554 4.426599 19 C 2.865056 4.381999 3.217109 4.540403 4.015184 20 C 3.800386 2.871342 2.426869 3.968246 4.647744 21 O 4.809644 2.932888 2.630082 4.178565 5.326513 22 O 3.343319 5.478784 3.965423 5.212274 4.241146 23 O 3.802157 4.053449 2.771544 4.448903 4.554004 11 12 13 14 15 11 H 0.000000 12 H 4.938163 0.000000 13 H 4.313122 2.505152 0.000000 14 H 2.474719 4.309819 2.528066 0.000000 15 C 3.470574 3.202619 3.730253 3.653955 0.000000 16 H 4.489223 2.826740 3.820765 4.372635 1.092591 17 C 2.907107 3.746456 3.264186 2.542542 1.406695 18 H 3.647889 3.906687 2.909985 2.457546 2.229727 19 C 2.469333 5.059054 4.519293 2.992744 2.320977 20 C 3.455491 4.415602 5.068774 4.482991 1.484078 21 O 4.236157 4.974753 6.037474 5.579301 2.495780 22 O 2.598116 6.062137 5.136485 3.103525 3.525607 23 O 2.963747 5.381195 5.447679 4.192930 2.353240 16 17 18 19 20 16 H 0.000000 17 C 2.224910 0.000000 18 H 2.678769 1.091693 0.000000 19 C 3.330305 1.484711 2.238582 0.000000 20 C 2.242149 2.325993 3.334156 2.271403 0.000000 21 O 2.947841 3.528619 4.528678 3.392282 1.218893 22 O 4.523880 2.498578 2.941675 1.218207 3.391067 23 O 3.317388 2.356697 3.316568 1.406632 1.406286 21 22 23 21 O 0.000000 22 O 4.410870 0.000000 23 O 2.230887 2.226234 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015537 -0.826461 1.410383 2 6 0 0.927290 0.697453 1.462517 3 6 0 1.306136 1.363191 0.185436 4 6 0 2.266646 0.787226 -0.626925 5 6 0 2.329184 -0.606299 -0.692429 6 6 0 1.417355 -1.342781 0.078128 7 1 0 1.076618 2.437016 0.117115 8 1 0 -0.116122 0.979523 1.768600 9 1 0 1.620266 1.090692 2.259329 10 1 0 1.783542 -1.184532 2.153822 11 1 0 0.038036 -1.286245 1.721405 12 1 0 2.815657 1.400521 -1.352934 13 1 0 2.936788 -1.099105 -1.466891 14 1 0 1.279633 -2.423791 -0.092061 15 6 0 -0.301812 0.714027 -1.094318 16 1 0 0.043982 1.357854 -1.906518 17 6 0 -0.281844 -0.692474 -1.106383 18 1 0 0.071831 -1.320698 -1.926164 19 6 0 -1.419930 -1.143770 -0.266467 20 6 0 -1.451822 1.127365 -0.252227 21 8 0 -1.844678 2.189544 0.198481 22 8 0 -1.807784 -2.220905 0.149921 23 8 0 -2.146370 -0.020651 0.168849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2260996 0.8857124 0.6803904 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 471.2173143411 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.012238 0.000140 -0.005872 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) = -0.484310792306E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001436899 -0.002411895 -0.002034780 2 6 -0.003070712 0.004484833 -0.000345503 3 6 -0.012054681 -0.004496027 0.005520466 4 6 0.011425751 0.007416464 -0.001146244 5 6 -0.003617906 0.004639971 0.003841617 6 6 0.009405730 -0.003304351 0.000205047 7 1 -0.000356992 -0.002290557 -0.000984241 8 1 0.000266786 -0.002892362 -0.000220978 9 1 -0.000307717 0.001138933 0.000914215 10 1 -0.000188544 -0.000987790 0.000516451 11 1 -0.000319678 -0.000883709 0.000047707 12 1 0.002008469 -0.000519360 -0.002393403 13 1 -0.001371825 -0.000245614 -0.001022675 14 1 0.000117034 -0.000685179 -0.001375611 15 6 0.004938699 -0.004888604 0.000369797 16 1 0.000352829 -0.000856907 -0.001178927 17 6 0.003021235 0.005872563 -0.000514661 18 1 0.001113629 0.000553886 -0.000542734 19 6 -0.000796286 0.000681616 -0.003096914 20 6 -0.002324724 -0.000672799 -0.004962935 21 8 -0.000720938 -0.004949222 0.004682818 22 8 -0.001672968 0.006320498 0.003381312 23 8 -0.004410290 -0.001024389 0.000340177 ------------------------------------------------------------------- Cartesian Forces: Max 0.012054681 RMS 0.003545335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013964304 RMS 0.001834160 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 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05772 0.00020 0.00415 0.00566 0.01528 Eigenvalues --- 0.01655 0.01877 0.02124 0.02662 0.02819 Eigenvalues --- 0.02932 0.03217 0.03583 0.03628 0.03957 Eigenvalues --- 0.04354 0.04718 0.04885 0.05304 0.05756 Eigenvalues --- 0.06448 0.06859 0.07314 0.07375 0.08126 Eigenvalues --- 0.08460 0.08610 0.09251 0.09395 0.10046 Eigenvalues --- 0.11033 0.12345 0.12956 0.13975 0.15540 Eigenvalues --- 0.15905 0.17549 0.19187 0.20011 0.24841 Eigenvalues --- 0.25665 0.26307 0.27522 0.29969 0.31383 Eigenvalues --- 0.35156 0.35606 0.35650 0.36126 0.36155 Eigenvalues --- 0.36186 0.36197 0.36435 0.36641 0.36792 Eigenvalues --- 0.38265 0.38400 0.44365 0.49174 0.50658 Eigenvalues --- 0.61912 0.88480 0.944151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D32 D75 D31 1 0.48427 0.43725 -0.20218 0.17163 -0.17049 D22 D89 D53 D13 D19 1 0.16108 -0.15954 0.15352 -0.15056 0.15007 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00219 0.01244 -0.00188 -0.05772 2 R2 0.02618 -0.01537 -0.00016 0.00020 3 R3 -0.01767 0.00121 0.00089 0.00415 4 R4 -0.01534 0.00608 -0.00342 0.00566 5 R5 0.00058 -0.00457 -0.00144 0.01528 6 R6 -0.01155 0.00948 -0.00107 0.01655 7 R7 -0.01580 -0.00082 0.00080 0.01877 8 R8 0.07060 -0.08853 0.00090 0.02124 9 R9 -0.00910 -0.00281 -0.00246 0.02662 10 R10 -0.26600 0.43725 -0.00064 0.02819 11 R11 -0.04047 0.08921 0.00129 0.02932 12 R12 -0.00853 0.00264 -0.00043 0.03217 13 R13 0.06550 -0.07067 0.00117 0.03583 14 R14 -0.00909 0.00520 0.00090 0.03628 15 R15 -0.00957 0.00164 -0.00044 0.03957 16 R16 -0.32744 0.48427 0.00031 0.04354 17 R17 0.19646 -0.10805 0.00029 0.04718 18 R18 -0.00606 -0.00106 -0.00069 0.04885 19 R19 0.00419 -0.07443 -0.00005 0.05304 20 R20 0.01728 0.02422 -0.00108 0.05756 21 R21 -0.00590 -0.00477 0.00050 0.06448 22 R22 0.01855 0.02658 -0.00070 0.06859 23 R23 0.01632 0.01390 -0.00009 0.07314 24 R24 0.00068 0.02766 -0.00021 0.07375 25 R25 0.01612 0.01174 -0.00089 0.08126 26 R26 0.00451 0.02120 -0.00114 0.08460 27 A1 -0.00983 0.01456 -0.00124 0.08610 28 A2 -0.00030 -0.00126 -0.00009 0.09251 29 A3 -0.00268 0.00020 -0.00049 0.09395 30 A4 -0.01009 0.00753 0.00007 0.10046 31 A5 0.01106 -0.00947 0.00147 0.11033 32 A6 0.01305 -0.01309 0.00021 0.12345 33 A7 -0.03719 0.02788 -0.00049 0.12956 34 A8 0.03244 -0.02098 -0.00020 0.13975 35 A9 -0.00473 -0.00740 0.00032 0.15540 36 A10 -0.02102 -0.00501 -0.00109 0.15905 37 A11 0.02980 -0.02135 0.00030 0.17549 38 A12 0.00242 0.02747 0.00020 0.19187 39 A13 -0.03648 0.03770 0.00147 0.20011 40 A14 -0.00702 0.00288 0.00047 0.24841 41 A15 0.05401 -0.06419 -0.00066 0.25665 42 A16 -0.01858 0.01878 -0.00019 0.26307 43 A17 0.10357 -0.06764 0.00087 0.27522 44 A18 0.00728 -0.02668 -0.00546 0.29969 45 A19 -0.02740 0.02579 0.00232 0.31383 46 A20 0.01083 0.00230 -0.00070 0.35156 47 A21 0.02071 -0.03350 0.00070 0.35606 48 A22 -0.02979 0.01724 -0.00114 0.35650 49 A23 0.01751 -0.02946 0.00036 0.36126 50 A24 0.01544 0.00882 0.00023 0.36155 51 A25 -0.03951 0.04241 -0.00023 0.36186 52 A26 -0.01142 0.00287 -0.00077 0.36197 53 A27 0.04149 -0.05635 -0.00072 0.36435 54 A28 -0.01428 0.01165 -0.00016 0.36641 55 A29 0.08825 -0.06806 -0.00006 0.36792 56 A30 0.04072 -0.02462 0.00160 0.38265 57 A31 -0.03463 0.09366 -0.00339 0.38400 58 A32 0.09205 -0.07804 -0.00442 0.44365 59 A33 -0.00400 -0.00053 -0.01641 0.49174 60 A34 0.08592 -0.07068 0.00070 0.50658 61 A35 -0.05312 0.04740 0.01056 0.61912 62 A36 -0.02725 0.00932 0.00043 0.88480 63 A37 -0.01283 0.02248 0.00928 0.94415 64 A38 0.02063 -0.02205 0.000001000.00000 65 A39 0.07314 -0.07131 0.000001000.00000 66 A40 0.07464 -0.04625 0.000001000.00000 67 A41 -0.05581 0.05002 0.000001000.00000 68 A42 -0.00656 0.01139 0.000001000.00000 69 A43 -0.02889 0.01476 0.000001000.00000 70 A44 -0.03290 0.01136 0.000001000.00000 71 A45 0.01944 -0.01617 0.000001000.00000 72 A46 0.01364 0.00654 0.000001000.00000 73 A47 -0.08488 0.05055 0.000001000.00000 74 A48 0.02083 -0.03634 0.000001000.00000 75 A49 0.08042 0.02916 0.000001000.00000 76 A50 -0.03414 0.01490 0.000001000.00000 77 A51 0.02320 -0.02089 0.000001000.00000 78 A52 0.01110 0.00941 0.000001000.00000 79 A53 -0.02651 -0.00531 0.000001000.00000 80 D1 0.00502 0.00053 0.000001000.00000 81 D2 -0.02355 -0.00240 0.000001000.00000 82 D3 -0.00500 0.01456 0.000001000.00000 83 D4 -0.01437 0.01867 0.000001000.00000 84 D5 -0.04294 0.01575 0.000001000.00000 85 D6 -0.02439 0.03271 0.000001000.00000 86 D7 -0.00024 0.00213 0.000001000.00000 87 D8 -0.02881 -0.00079 0.000001000.00000 88 D9 -0.01026 0.01617 0.000001000.00000 89 D10 0.13841 -0.13797 0.000001000.00000 90 D11 -0.04573 0.02252 0.000001000.00000 91 D12 0.02070 -0.03596 0.000001000.00000 92 D13 0.15177 -0.15056 0.000001000.00000 93 D14 -0.03238 0.00994 0.000001000.00000 94 D15 0.03406 -0.04855 0.000001000.00000 95 D16 0.13618 -0.13434 0.000001000.00000 96 D17 -0.04796 0.02615 0.000001000.00000 97 D18 0.01847 -0.03233 0.000001000.00000 98 D19 -0.17933 0.15007 0.000001000.00000 99 D20 0.00098 -0.02248 0.000001000.00000 100 D21 -0.03424 0.04171 0.000001000.00000 101 D22 -0.17874 0.16108 0.000001000.00000 102 D23 0.00156 -0.01147 0.000001000.00000 103 D24 -0.03366 0.05272 0.000001000.00000 104 D25 -0.18771 0.14327 0.000001000.00000 105 D26 -0.00741 -0.02928 0.000001000.00000 106 D27 -0.04262 0.03491 0.000001000.00000 107 D28 0.04232 -0.00072 0.000001000.00000 108 D29 0.00381 0.01643 0.000001000.00000 109 D30 0.02967 0.00416 0.000001000.00000 110 D31 0.21872 -0.17049 0.000001000.00000 111 D32 0.24227 -0.20218 0.000001000.00000 112 D33 0.03124 0.00793 0.000001000.00000 113 D34 0.05479 -0.02376 0.000001000.00000 114 D35 0.10082 -0.06237 0.000001000.00000 115 D36 0.12437 -0.09406 0.000001000.00000 116 D37 0.01681 -0.03004 0.000001000.00000 117 D38 -0.00371 -0.01117 0.000001000.00000 118 D39 0.01501 -0.01472 0.000001000.00000 119 D40 0.01340 -0.01823 0.000001000.00000 120 D41 -0.00712 0.00065 0.000001000.00000 121 D42 0.01160 -0.00291 0.000001000.00000 122 D43 0.01061 -0.01218 0.000001000.00000 123 D44 -0.00991 0.00669 0.000001000.00000 124 D45 0.00881 0.00313 0.000001000.00000 125 D46 -0.06082 0.02152 0.000001000.00000 126 D47 -0.04184 0.00409 0.000001000.00000 127 D48 -0.08310 0.04855 0.000001000.00000 128 D49 -0.06411 0.03113 0.000001000.00000 129 D50 -0.11073 0.13137 0.000001000.00000 130 D51 0.08117 -0.03462 0.000001000.00000 131 D52 -0.01836 0.03409 0.000001000.00000 132 D53 -0.13001 0.15352 0.000001000.00000 133 D54 0.06188 -0.01246 0.000001000.00000 134 D55 -0.03764 0.05625 0.000001000.00000 135 D56 -0.00088 0.00528 0.000001000.00000 136 D57 -0.02739 0.02597 0.000001000.00000 137 D58 -0.03287 0.02024 0.000001000.00000 138 D59 0.01232 -0.01321 0.000001000.00000 139 D60 -0.01420 0.00748 0.000001000.00000 140 D61 -0.01967 0.00175 0.000001000.00000 141 D62 0.00713 -0.01073 0.000001000.00000 142 D63 -0.01939 0.00996 0.000001000.00000 143 D64 -0.02486 0.00423 0.000001000.00000 144 D65 -0.06447 0.04926 0.000001000.00000 145 D66 -0.03629 0.03707 0.000001000.00000 146 D67 -0.03795 0.02802 0.000001000.00000 147 D68 -0.01123 0.01303 0.000001000.00000 148 D69 -0.09787 0.10121 0.000001000.00000 149 D70 0.07920 -0.04372 0.000001000.00000 150 D71 0.08068 -0.06688 0.000001000.00000 151 D72 -0.00597 0.02130 0.000001000.00000 152 D73 0.17110 -0.12363 0.000001000.00000 153 D74 -0.10085 0.08345 0.000001000.00000 154 D75 -0.18749 0.17163 0.000001000.00000 155 D76 -0.01042 0.02670 0.000001000.00000 156 D77 -0.03220 -0.00407 0.000001000.00000 157 D78 -0.03583 -0.04988 0.000001000.00000 158 D79 -0.13379 0.13066 0.000001000.00000 159 D80 -0.18660 0.12874 0.000001000.00000 160 D81 -0.19023 0.08293 0.000001000.00000 161 D82 0.04624 -0.02392 0.000001000.00000 162 D83 -0.00656 -0.02584 0.000001000.00000 163 D84 -0.01019 -0.07165 0.000001000.00000 164 D85 0.07396 -0.05143 0.000001000.00000 165 D86 0.07916 -0.01298 0.000001000.00000 166 D87 0.02275 -0.01205 0.000001000.00000 167 D88 0.02795 0.02641 0.000001000.00000 168 D89 0.19749 -0.15954 0.000001000.00000 169 D90 0.20269 -0.12108 0.000001000.00000 170 D91 -0.03281 -0.07069 0.000001000.00000 171 D92 -0.03061 -0.04007 0.000001000.00000 172 D93 0.08904 0.02313 0.000001000.00000 173 D94 0.02642 0.08704 0.000001000.00000 174 D95 0.02663 0.04996 0.000001000.00000 RFO step: Lambda0=6.091807054D-05 Lambda=-3.16312332D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02502174 RMS(Int)= 0.00102006 Iteration 2 RMS(Cart)= 0.00125828 RMS(Int)= 0.00024515 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00024514 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88629 -0.00216 0.00000 -0.00945 -0.00962 2.87666 R2 2.80479 0.00471 0.00000 0.00981 0.00961 2.81440 R3 2.13024 -0.00075 0.00000 -0.00195 -0.00195 2.12829 R4 2.12428 -0.00008 0.00000 -0.00014 -0.00014 2.12414 R5 2.81415 0.00135 0.00000 0.00198 0.00195 2.81610 R6 2.12286 0.00067 0.00000 0.00139 0.00132 2.12418 R7 2.12941 -0.00112 0.00000 -0.00160 -0.00160 2.12781 R8 2.61455 0.01396 0.00000 0.01967 0.01979 2.63434 R9 2.07908 0.00206 0.00000 0.00378 0.00378 2.08287 R10 4.07265 -0.00105 0.00000 0.02381 0.02362 4.09626 R11 2.63894 -0.00026 0.00000 -0.00005 0.00015 2.63909 R12 2.07408 0.00223 0.00000 0.00363 0.00363 2.07771 R13 2.65074 -0.00581 0.00000 -0.01449 -0.01441 2.63632 R14 2.08027 -0.00119 0.00000 -0.00251 -0.00251 2.07777 R15 2.08429 -0.00094 0.00000 -0.00150 -0.00150 2.08279 R16 4.10260 -0.00088 0.00000 0.00139 0.00148 4.10407 R17 4.58612 -0.00019 0.00000 -0.02819 -0.02809 4.55803 R18 2.06470 0.00066 0.00000 0.00019 0.00019 2.06489 R19 2.65827 0.00669 0.00000 0.00711 0.00695 2.66521 R20 2.80450 0.00447 0.00000 0.00745 0.00733 2.81183 R21 2.06300 0.00116 0.00000 0.00189 0.00189 2.06489 R22 2.80570 0.00502 0.00000 0.00745 0.00760 2.81330 R23 2.30208 0.00668 0.00000 0.00462 0.00462 2.30670 R24 2.65815 0.00564 0.00000 0.00658 0.00680 2.66495 R25 2.30337 0.00510 0.00000 0.00308 0.00308 2.30645 R26 2.65750 0.00445 0.00000 0.00648 0.00647 2.66396 A1 1.97509 0.00187 0.00000 0.00452 0.00455 1.97964 A2 1.91111 -0.00106 0.00000 -0.00539 -0.00539 1.90572 A3 1.92667 -0.00116 0.00000 -0.00607 -0.00611 1.92056 A4 1.87238 -0.00019 0.00000 0.00094 0.00098 1.87336 A5 1.91929 0.00007 0.00000 0.00478 0.00474 1.92403 A6 1.85463 0.00041 0.00000 0.00115 0.00112 1.85575 A7 1.98457 -0.00106 0.00000 -0.00188 -0.00183 1.98274 A8 1.88967 0.00182 0.00000 0.02290 0.02242 1.91209 A9 1.91431 -0.00078 0.00000 -0.00758 -0.00754 1.90677 A10 1.93660 -0.00048 0.00000 -0.00951 -0.00928 1.92732 A11 1.86915 0.00095 0.00000 0.00447 0.00441 1.87356 A12 1.86597 -0.00049 0.00000 -0.00954 -0.00931 1.85667 A13 2.08752 -0.00076 0.00000 0.00385 0.00378 2.09130 A14 2.02252 -0.00015 0.00000 -0.00183 -0.00174 2.02078 A15 1.75664 0.00051 0.00000 -0.01093 -0.01107 1.74557 A16 2.11142 0.00082 0.00000 -0.00647 -0.00653 2.10489 A17 1.61472 -0.00084 0.00000 -0.00311 -0.00299 1.61174 A18 1.67244 0.00065 0.00000 0.02583 0.02582 1.69826 A19 2.06468 -0.00210 0.00000 -0.00241 -0.00252 2.06215 A20 2.09790 0.00221 0.00000 0.00883 0.00853 2.10643 A21 2.09922 0.00011 0.00000 0.00156 0.00122 2.10044 A22 2.05902 0.00157 0.00000 0.00225 0.00220 2.06122 A23 2.09953 -0.00042 0.00000 0.00168 0.00147 2.10100 A24 2.10624 -0.00090 0.00000 0.00184 0.00164 2.10788 A25 2.07879 0.00097 0.00000 0.00687 0.00686 2.08564 A26 2.03269 0.00013 0.00000 -0.00709 -0.00714 2.02555 A27 1.74533 -0.00132 0.00000 -0.00473 -0.00481 1.74051 A28 2.10714 -0.00132 0.00000 -0.00388 -0.00387 2.10328 A29 1.62261 0.00173 0.00000 0.00042 0.00049 1.62310 A30 1.68269 0.00010 0.00000 0.01510 0.01515 1.69784 A31 1.87509 0.00022 0.00000 0.00416 0.00355 1.87864 A32 1.59860 0.00060 0.00000 -0.01960 -0.01953 1.57906 A33 1.87096 -0.00021 0.00000 0.00011 0.00016 1.87112 A34 1.72877 -0.00073 0.00000 0.00026 0.00014 1.72890 A35 2.18746 -0.00028 0.00000 0.00788 0.00785 2.19531 A36 2.09778 -0.00001 0.00000 0.00401 0.00390 2.10168 A37 1.86956 0.00040 0.00000 -0.00068 -0.00076 1.86880 A38 1.88171 -0.00082 0.00000 -0.00284 -0.00291 1.87880 A39 1.55457 -0.00010 0.00000 0.00079 0.00081 1.55538 A40 1.77241 0.00090 0.00000 -0.01636 -0.01618 1.75623 A41 2.19743 0.00021 0.00000 0.00024 0.00027 2.19770 A42 1.86313 -0.00018 0.00000 0.00305 0.00269 1.86582 A43 2.09235 0.00003 0.00000 0.00603 0.00617 2.09851 A44 2.35488 -0.00004 0.00000 -0.00071 -0.00082 2.35406 A45 1.90524 -0.00082 0.00000 -0.00081 -0.00162 1.90362 A46 2.02170 0.00091 0.00000 0.00388 0.00377 2.02547 A47 1.59983 -0.00003 0.00000 0.00656 0.00641 1.60624 A48 1.49329 0.00145 0.00000 0.07429 0.07420 1.56749 A49 1.54356 -0.00047 0.00000 -0.03041 -0.03035 1.51321 A50 2.34938 0.00045 0.00000 0.00462 0.00309 2.35247 A51 1.90207 -0.00061 0.00000 0.00164 0.00070 1.90277 A52 2.02805 0.00027 0.00000 -0.00023 -0.00023 2.02782 A53 1.87977 0.00122 0.00000 0.00465 0.00372 1.88349 D1 -0.03501 0.00022 0.00000 0.00234 0.00225 -0.03276 D2 2.12582 0.00023 0.00000 0.00591 0.00588 2.13170 D3 -2.12713 0.00025 0.00000 0.00327 0.00317 -2.12397 D4 2.05274 0.00045 0.00000 0.00273 0.00269 2.05543 D5 -2.06962 0.00047 0.00000 0.00630 0.00633 -2.06330 D6 -0.03939 0.00049 0.00000 0.00366 0.00361 -0.03578 D7 -2.19451 -0.00035 0.00000 -0.00261 -0.00263 -2.19714 D8 -0.03369 -0.00034 0.00000 0.00096 0.00100 -0.03268 D9 1.99655 -0.00032 0.00000 -0.00168 -0.00171 1.99484 D10 0.60895 0.00071 0.00000 -0.01025 -0.01022 0.59874 D11 -2.90777 -0.00022 0.00000 -0.02257 -0.02251 -2.93028 D12 -1.12086 -0.00079 0.00000 -0.00979 -0.00975 -1.13061 D13 -1.50087 0.00102 0.00000 -0.00695 -0.00696 -1.50783 D14 1.26559 0.00009 0.00000 -0.01926 -0.01925 1.24634 D15 3.05250 -0.00049 0.00000 -0.00648 -0.00649 3.04601 D16 2.77250 0.00060 0.00000 -0.01127 -0.01128 2.76123 D17 -0.74422 -0.00033 0.00000 -0.02359 -0.02357 -0.76779 D18 1.04269 -0.00091 0.00000 -0.01081 -0.01081 1.03188 D19 -0.56079 0.00131 0.00000 0.01118 0.01119 -0.54959 D20 2.94716 0.00139 0.00000 0.02527 0.02521 2.97237 D21 1.16890 0.00041 0.00000 0.00196 0.00198 1.17088 D22 -2.69592 0.00005 0.00000 -0.01029 -0.00985 -2.70576 D23 0.81203 0.00013 0.00000 0.00380 0.00417 0.81620 D24 -0.96623 -0.00085 0.00000 -0.01951 -0.01906 -0.98529 D25 1.55673 0.00033 0.00000 0.00359 0.00364 1.56037 D26 -1.21851 0.00041 0.00000 0.01768 0.01766 -1.20085 D27 -2.99677 -0.00056 0.00000 -0.00563 -0.00557 -3.00234 D28 -1.53793 0.00058 0.00000 0.03279 0.03266 -1.50527 D29 0.65144 0.00020 0.00000 0.04011 0.03983 0.69127 D30 2.68394 0.00081 0.00000 0.03489 0.03494 2.71888 D31 0.60724 -0.00038 0.00000 -0.01110 -0.01112 0.59613 D32 -2.75440 0.00071 0.00000 0.02956 0.02954 -2.72485 D33 -2.91970 -0.00069 0.00000 -0.02478 -0.02466 -2.94436 D34 0.00184 0.00040 0.00000 0.01588 0.01601 0.01784 D35 -1.20355 -0.00033 0.00000 0.00278 0.00289 -1.20066 D36 1.71799 0.00076 0.00000 0.04344 0.04355 1.76154 D37 3.03011 0.00012 0.00000 -0.01610 -0.01611 3.01400 D38 -1.02088 0.00001 0.00000 -0.01565 -0.01553 -1.03641 D39 0.91959 0.00010 0.00000 -0.01625 -0.01626 0.90333 D40 -1.14543 -0.00078 0.00000 -0.01467 -0.01468 -1.16010 D41 1.08678 -0.00089 0.00000 -0.01422 -0.01410 1.07267 D42 3.02724 -0.00080 0.00000 -0.01483 -0.01483 3.01242 D43 0.97495 0.00000 0.00000 -0.01873 -0.01868 0.95626 D44 -3.07604 -0.00011 0.00000 -0.01828 -0.01811 -3.09414 D45 -1.13557 -0.00002 0.00000 -0.01888 -0.01883 -1.15440 D46 -0.00699 -0.00004 0.00000 0.00043 0.00037 -0.00662 D47 2.93112 0.00121 0.00000 0.03221 0.03212 2.96324 D48 -2.92836 -0.00140 0.00000 -0.04120 -0.04111 -2.96946 D49 0.00975 -0.00016 0.00000 -0.00943 -0.00935 0.00040 D50 -0.61664 0.00079 0.00000 0.01266 0.01265 -0.60399 D51 2.91646 0.00141 0.00000 0.02607 0.02607 2.94253 D52 1.18405 0.00044 0.00000 0.00868 0.00861 1.19266 D53 2.72926 -0.00052 0.00000 -0.01923 -0.01922 2.71004 D54 -0.02083 0.00010 0.00000 -0.00581 -0.00580 -0.02663 D55 -1.75323 -0.00087 0.00000 -0.02320 -0.02326 -1.77650 D56 1.11526 -0.00016 0.00000 -0.01001 -0.00997 1.10529 D57 -2.94004 -0.00016 0.00000 -0.01008 -0.01003 -2.95006 D58 -0.83954 -0.00007 0.00000 -0.00537 -0.00511 -0.84465 D59 -0.98345 -0.00134 0.00000 -0.01640 -0.01635 -0.99981 D60 1.24444 -0.00135 0.00000 -0.01647 -0.01641 1.22803 D61 -2.93825 -0.00125 0.00000 -0.01176 -0.01149 -2.94974 D62 -3.10196 -0.00030 0.00000 -0.01449 -0.01454 -3.11650 D63 -0.87407 -0.00030 0.00000 -0.01456 -0.01460 -0.88867 D64 1.22642 -0.00020 0.00000 -0.00985 -0.00968 1.21675 D65 0.03774 -0.00051 0.00000 -0.04300 -0.04264 -0.00490 D66 -2.31186 -0.00091 0.00000 -0.04444 -0.04598 -2.35784 D67 1.93925 -0.00113 0.00000 -0.04213 -0.04276 1.89649 D68 -0.05378 -0.00136 0.00000 0.01232 0.01221 -0.04156 D69 -1.83778 -0.00066 0.00000 0.01345 0.01337 -1.82441 D70 1.83891 -0.00076 0.00000 -0.00607 -0.00615 1.83276 D71 1.77494 -0.00087 0.00000 -0.00959 -0.00965 1.76530 D72 -0.00906 -0.00017 0.00000 -0.00846 -0.00849 -0.01755 D73 -2.61555 -0.00027 0.00000 -0.02799 -0.02801 -2.64356 D74 -1.89552 -0.00062 0.00000 0.01226 0.01231 -1.88321 D75 2.60367 0.00008 0.00000 0.01339 0.01346 2.61713 D76 -0.00283 -0.00002 0.00000 -0.00613 -0.00606 -0.00889 D77 1.04630 0.00200 0.00000 0.13084 0.13086 1.17716 D78 -1.99623 0.00054 0.00000 0.05004 0.04997 -1.94626 D79 -2.14064 -0.00025 0.00000 0.04221 0.04217 -2.09847 D80 -0.65008 0.00174 0.00000 0.15288 0.15295 -0.49714 D81 2.59058 0.00027 0.00000 0.07209 0.07206 2.66263 D82 1.49732 -0.00038 0.00000 0.02019 0.02009 1.51742 D83 2.98788 0.00161 0.00000 0.13086 0.13087 3.11875 D84 -0.05465 0.00014 0.00000 0.05007 0.04998 -0.00467 D85 -1.05265 -0.00175 0.00000 -0.10112 -0.10115 -1.15381 D86 2.02831 -0.00073 0.00000 -0.04859 -0.04870 1.97961 D87 -3.02148 -0.00116 0.00000 -0.09231 -0.09225 -3.11373 D88 0.05948 -0.00014 0.00000 -0.03978 -0.03980 0.01969 D89 0.61664 -0.00133 0.00000 -0.10838 -0.10835 0.50829 D90 -2.58558 -0.00031 0.00000 -0.05585 -0.05590 -2.64148 D91 -0.09362 0.00015 0.00000 0.07101 0.07103 -0.02259 D92 3.00029 0.00093 0.00000 0.11218 0.11226 3.11255 D93 -1.50049 0.00002 0.00000 -0.07102 -0.07097 -1.57145 D94 0.09165 -0.00016 0.00000 -0.07455 -0.07463 0.01702 D95 -2.97139 -0.00135 0.00000 -0.13891 -0.13881 -3.11020 Item Value Threshold Converged? Maximum Force 0.013964 0.000450 NO RMS Force 0.001834 0.000300 NO Maximum Displacement 0.171221 0.001800 NO RMS Displacement 0.024896 0.001200 NO Predicted change in Energy=-1.858273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140592 0.804942 -0.204846 2 6 0 -1.170018 -0.716942 -0.187716 3 6 0 0.152655 -1.336001 0.109006 4 6 0 1.323723 -0.695548 -0.293171 5 6 0 1.348096 0.700746 -0.282625 6 6 0 0.195849 1.375005 0.122294 7 1 0 0.142653 -2.422408 0.294689 8 1 0 -1.942480 -1.070045 0.548594 9 1 0 -1.497991 -1.093280 -1.197000 10 1 0 -1.417953 1.169002 -1.233899 11 1 0 -1.919432 1.213161 0.495326 12 1 0 2.250788 -1.266154 -0.447488 13 1 0 2.294215 1.241472 -0.428874 14 1 0 0.223602 2.457825 0.325996 15 6 0 0.409945 -0.707000 2.167370 16 1 0 1.301256 -1.332749 2.256690 17 6 0 0.387861 0.703153 2.178597 18 1 0 1.255823 1.356947 2.293367 19 6 0 -0.935422 1.111013 2.725318 20 6 0 -0.892960 -1.168745 2.718049 21 8 0 -1.406451 -2.258806 2.912381 22 8 0 -1.490778 2.178561 2.930036 23 8 0 -1.673105 -0.044392 3.056406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522265 0.000000 3 C 2.520838 1.490215 0.000000 4 C 2.886541 2.496062 1.394033 0.000000 5 C 2.492082 2.891322 2.393908 1.396546 0.000000 6 C 1.489317 2.517526 2.711382 2.394138 1.395083 7 H 3.508851 2.205546 1.102206 2.173143 3.397127 8 H 2.173999 1.124069 2.157211 3.393656 3.828121 9 H 2.171486 1.125988 2.118772 2.989510 3.486376 10 H 1.126241 2.170888 3.247344 3.446492 2.962298 11 H 1.124044 2.180244 3.307721 3.844861 3.397722 12 H 3.981177 3.474339 2.171802 1.099479 2.170421 13 H 3.469674 3.986784 3.393959 2.170786 1.099506 14 H 2.207904 3.505029 3.800689 3.396674 2.173070 15 C 3.212093 2.835986 2.167650 2.624764 2.977306 16 H 4.073266 3.530090 2.435537 2.628368 3.253524 17 C 2.833254 3.169084 2.914906 2.990291 2.641907 18 H 3.505507 4.042461 3.638733 3.302653 2.659859 19 C 2.953241 3.447059 3.743912 4.180750 3.798749 20 C 3.535545 2.953703 2.815740 3.768958 4.185854 21 O 4.378851 3.470425 3.337857 4.491457 5.153110 22 O 3.440486 4.266989 4.797002 5.154705 4.534791 23 O 3.411847 3.351081 3.699840 4.541437 4.564210 6 7 8 9 10 6 C 0.000000 7 H 3.801695 0.000000 8 H 3.276042 2.498225 0.000000 9 H 3.271400 2.585232 1.801446 0.000000 10 H 2.118030 4.203605 2.909595 2.263998 0.000000 11 H 2.154010 4.184473 2.283944 2.891583 1.801013 12 H 3.394576 2.516343 4.314409 3.826878 4.473040 13 H 2.173651 4.310078 4.924239 4.519060 3.799145 14 H 1.102164 4.881005 4.145761 4.230101 2.605579 15 C 2.926246 2.553626 2.878566 3.886954 4.292927 16 H 3.620704 2.525701 3.675381 4.452089 5.083017 17 C 2.171782 3.657645 3.351362 4.263597 3.888844 18 H 2.416078 4.417848 4.377632 5.076392 4.430125 19 C 2.850473 4.422133 3.241806 4.534310 3.988934 20 C 3.793958 2.918363 2.412006 3.962243 4.621534 21 O 4.853507 3.046112 2.699624 4.272451 5.379743 22 O 3.372511 5.548158 4.053238 5.266632 4.285191 23 O 3.757218 4.071734 2.722802 4.384323 4.465887 11 12 13 14 15 11 H 0.000000 12 H 4.942331 0.000000 13 H 4.313904 2.508071 0.000000 14 H 2.484041 4.309963 2.517296 0.000000 15 C 3.450906 3.246358 3.753332 3.666265 0.000000 16 H 4.467314 2.866813 3.850303 4.388322 1.092692 17 C 2.901226 3.774253 3.274581 2.556949 1.410370 18 H 3.651832 3.922103 2.915851 2.479508 2.234113 19 C 2.439585 5.086212 4.516248 2.985630 2.329482 20 C 3.415791 4.462428 5.086291 4.485604 1.487957 21 O 4.261440 5.064530 6.091868 5.620772 2.502486 22 O 2.653970 6.105165 5.146512 3.130193 3.538483 23 O 2.863783 5.400639 5.435094 4.160977 2.359773 16 17 18 19 20 16 H 0.000000 17 C 2.232775 0.000000 18 H 2.690329 1.092693 0.000000 19 C 3.345790 1.488735 2.246914 0.000000 20 C 2.248184 2.331418 3.343163 2.280165 0.000000 21 O 2.935846 3.539942 4.532610 3.407718 1.220521 22 O 4.536314 2.504151 2.936702 1.220651 3.406873 23 O 3.338597 2.361557 3.335356 1.410233 1.409709 21 22 23 21 O 0.000000 22 O 4.438204 0.000000 23 O 2.235056 2.233995 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.007344 -0.806095 1.414944 2 6 0 0.930909 0.713521 1.461993 3 6 0 1.323528 1.370572 0.183370 4 6 0 2.281302 0.775506 -0.636321 5 6 0 2.327448 -0.619226 -0.690495 6 6 0 1.417241 -1.337418 0.085379 7 1 0 1.124878 2.452863 0.119793 8 1 0 -0.105084 1.028974 1.763224 9 1 0 1.624501 1.095497 2.262539 10 1 0 1.766309 -1.162039 2.167072 11 1 0 0.022722 -1.251067 1.724775 12 1 0 2.864835 1.378616 -1.346673 13 1 0 2.947817 -1.126211 -1.443505 14 1 0 1.288815 -2.421959 -0.063095 15 6 0 -0.303023 0.716508 -1.091479 16 1 0 0.050581 1.369541 -1.893032 17 6 0 -0.280489 -0.693604 -1.106198 18 1 0 0.078725 -1.320439 -1.925968 19 6 0 -1.407555 -1.153511 -0.249146 20 6 0 -1.449962 1.126225 -0.236680 21 8 0 -1.910330 2.195545 0.129772 22 8 0 -1.831661 -2.241893 0.105181 23 8 0 -2.101078 -0.028482 0.242881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200452 0.8808430 0.6753727 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 470.5154915448 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002844 0.000843 -0.000847 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) = -0.502673037819E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120230 0.000090087 -0.000054048 2 6 -0.000108000 0.000370806 0.000012114 3 6 -0.000935955 -0.000012344 0.000915681 4 6 0.000656007 0.000370926 0.000105970 5 6 -0.000213388 0.000314257 0.000398889 6 6 0.000443221 -0.000482677 0.000413002 7 1 0.000077486 -0.000144617 -0.000214544 8 1 0.000180831 -0.000834919 -0.000099805 9 1 -0.000000626 0.000092933 0.000034811 10 1 0.000000458 0.000009628 0.000065665 11 1 0.000104279 -0.000028298 0.000070835 12 1 0.000020327 -0.000066675 -0.000408934 13 1 -0.000074404 0.000009910 -0.000129554 14 1 -0.000126728 -0.000025196 -0.000301813 15 6 0.000094798 -0.000072613 0.000195164 16 1 -0.000141276 -0.000176996 -0.000273047 17 6 -0.000149101 0.000457487 0.000140511 18 1 0.000038132 0.000003366 -0.000183889 19 6 -0.000126210 -0.000111215 -0.000226511 20 6 -0.000423283 0.000397256 -0.000846121 21 8 0.000189098 0.000054597 0.000960097 22 8 0.000375513 -0.000260041 0.000565351 23 8 -0.000001409 0.000044339 -0.001139824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139824 RMS 0.000359249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732310 RMS 0.000144513 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 13 14 15 17 18 19 22 23 24 25 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05662 0.00152 0.00473 0.00622 0.01475 Eigenvalues --- 0.01649 0.01842 0.02111 0.02695 0.02821 Eigenvalues --- 0.02917 0.03135 0.03541 0.03595 0.03924 Eigenvalues --- 0.04356 0.04654 0.04857 0.05275 0.05647 Eigenvalues --- 0.06447 0.06907 0.07299 0.07356 0.08088 Eigenvalues --- 0.08521 0.08669 0.09249 0.09395 0.10075 Eigenvalues --- 0.11055 0.12289 0.12940 0.14042 0.15702 Eigenvalues --- 0.15993 0.17635 0.19269 0.19925 0.24883 Eigenvalues --- 0.25634 0.26325 0.27552 0.30042 0.31483 Eigenvalues --- 0.35156 0.35606 0.35652 0.36125 0.36155 Eigenvalues --- 0.36186 0.36198 0.36418 0.36642 0.36782 Eigenvalues --- 0.38297 0.38589 0.44410 0.49363 0.50739 Eigenvalues --- 0.62253 0.88490 0.945391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D32 D75 D31 1 0.49007 0.43980 -0.19853 0.17391 -0.16863 D22 D53 D89 D19 D13 1 0.15795 0.15601 -0.15476 0.14961 -0.14921 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00311 0.00973 -0.00061 -0.05662 2 R2 0.02497 -0.01198 0.00047 0.00152 3 R3 -0.01639 0.00111 0.00010 0.00473 4 R4 -0.01420 0.00569 -0.00112 0.00622 5 R5 -0.00092 -0.00405 -0.00032 0.01475 6 R6 -0.00963 0.00875 -0.00019 0.01649 7 R7 -0.01448 -0.00092 0.00013 0.01842 8 R8 0.06667 -0.08422 0.00008 0.02111 9 R9 -0.00878 -0.00237 -0.00024 0.02695 10 R10 -0.26039 0.43980 -0.00009 0.02821 11 R11 -0.04026 0.08979 -0.00020 0.02917 12 R12 -0.00826 0.00370 0.00006 0.03135 13 R13 0.06529 -0.07538 0.00007 0.03541 14 R14 -0.00826 0.00441 0.00014 0.03595 15 R15 -0.00878 0.00097 -0.00005 0.03924 16 R16 -0.31964 0.49007 0.00005 0.04356 17 R17 0.21575 -0.09351 0.00007 0.04654 18 R18 -0.00559 -0.00085 0.00000 0.04857 19 R19 0.00472 -0.07557 -0.00011 0.05275 20 R20 0.01612 0.02566 -0.00022 0.05647 21 R21 -0.00559 -0.00477 -0.00003 0.06447 22 R22 0.01624 0.02768 -0.00014 0.06907 23 R23 0.01534 0.01447 -0.00004 0.07299 24 R24 -0.00152 0.02875 -0.00008 0.07356 25 R25 0.01527 0.01239 -0.00012 0.08088 26 R26 0.00361 0.02286 -0.00002 0.08521 27 A1 -0.01008 0.01480 0.00006 0.08669 28 A2 -0.00002 -0.00329 -0.00011 0.09249 29 A3 -0.00151 -0.00013 -0.00014 0.09395 30 A4 -0.00961 0.00770 -0.00011 0.10075 31 A5 0.01001 -0.00822 0.00012 0.11055 32 A6 0.01241 -0.01243 0.00006 0.12289 33 A7 -0.03591 0.02662 -0.00009 0.12940 34 A8 0.03348 -0.01964 0.00007 0.14042 35 A9 -0.00449 -0.00882 -0.00002 0.15702 36 A10 -0.02190 -0.00270 -0.00008 0.15993 37 A11 0.02858 -0.02172 0.00014 0.17635 38 A12 0.00243 0.02652 0.00015 0.19269 39 A13 -0.03550 0.03679 0.00013 0.19925 40 A14 -0.00855 0.00408 0.00000 0.24883 41 A15 0.05574 -0.06170 0.00008 0.25634 42 A16 -0.01892 0.02034 0.00010 0.26325 43 A17 0.10299 -0.06811 0.00006 0.27552 44 A18 0.00268 -0.02786 0.00006 0.30042 45 A19 -0.02665 0.02389 0.00007 0.31483 46 A20 0.00978 0.00518 -0.00001 0.35156 47 A21 0.01940 -0.03329 0.00004 0.35606 48 A22 -0.02879 0.01732 -0.00003 0.35652 49 A23 0.01685 -0.02995 0.00005 0.36125 50 A24 0.01383 0.00966 0.00002 0.36155 51 A25 -0.03878 0.04236 0.00001 0.36186 52 A26 -0.01131 0.00426 -0.00001 0.36198 53 A27 0.03911 -0.05484 -0.00002 0.36418 54 A28 -0.01516 0.01268 -0.00001 0.36642 55 A29 0.08881 -0.06949 0.00003 0.36782 56 A30 0.03721 -0.02597 0.00010 0.38297 57 A31 -0.03903 0.08921 0.00028 0.38589 58 A32 0.09200 -0.07481 0.00022 0.44410 59 A33 -0.00603 -0.00003 -0.00075 0.49363 60 A34 0.08642 -0.07149 -0.00055 0.50739 61 A35 -0.05121 0.04436 0.00021 0.62253 62 A36 -0.02447 0.00642 0.00026 0.88490 63 A37 -0.01294 0.02349 -0.00028 0.94539 64 A38 0.02178 -0.02344 0.000001000.00000 65 A39 0.07094 -0.07130 0.000001000.00000 66 A40 0.07465 -0.04690 0.000001000.00000 67 A41 -0.05385 0.04845 0.000001000.00000 68 A42 -0.00564 0.01277 0.000001000.00000 69 A43 -0.02803 0.01328 0.000001000.00000 70 A44 -0.03079 0.01046 0.000001000.00000 71 A45 0.01908 -0.01555 0.000001000.00000 72 A46 0.01171 0.00531 0.000001000.00000 73 A47 -0.08629 0.05154 0.000001000.00000 74 A48 0.01620 -0.04607 0.000001000.00000 75 A49 0.08386 0.03496 0.000001000.00000 76 A50 -0.02941 0.01290 0.000001000.00000 77 A51 0.02242 -0.01952 0.000001000.00000 78 A52 0.00691 0.00719 0.000001000.00000 79 A53 -0.02382 -0.00293 0.000001000.00000 80 D1 0.01209 0.00047 0.000001000.00000 81 D2 -0.01689 0.00113 0.000001000.00000 82 D3 0.00236 0.01692 0.000001000.00000 83 D4 -0.00663 0.01751 0.000001000.00000 84 D5 -0.03561 0.01817 0.000001000.00000 85 D6 -0.01636 0.03396 0.000001000.00000 86 D7 0.00748 0.00053 0.000001000.00000 87 D8 -0.02150 0.00118 0.000001000.00000 88 D9 -0.00225 0.01698 0.000001000.00000 89 D10 0.13424 -0.13885 0.000001000.00000 90 D11 -0.04441 0.02316 0.000001000.00000 91 D12 0.01631 -0.03520 0.000001000.00000 92 D13 0.14714 -0.14921 0.000001000.00000 93 D14 -0.03151 0.01280 0.000001000.00000 94 D15 0.02921 -0.04556 0.000001000.00000 95 D16 0.13255 -0.13447 0.000001000.00000 96 D17 -0.04610 0.02754 0.000001000.00000 97 D18 0.01462 -0.03082 0.000001000.00000 98 D19 -0.18369 0.14961 0.000001000.00000 99 D20 -0.00695 -0.02258 0.000001000.00000 100 D21 -0.03748 0.04140 0.000001000.00000 101 D22 -0.18443 0.15795 0.000001000.00000 102 D23 -0.00770 -0.01425 0.000001000.00000 103 D24 -0.03823 0.04973 0.000001000.00000 104 D25 -0.19191 0.14005 0.000001000.00000 105 D26 -0.01517 -0.03215 0.000001000.00000 106 D27 -0.04571 0.03183 0.000001000.00000 107 D28 0.04341 0.00225 0.000001000.00000 108 D29 0.00593 0.02035 0.000001000.00000 109 D30 0.02991 0.00812 0.000001000.00000 110 D31 0.21676 -0.16863 0.000001000.00000 111 D32 0.23455 -0.19853 0.000001000.00000 112 D33 0.03343 0.00866 0.000001000.00000 113 D34 0.05122 -0.02125 0.000001000.00000 114 D35 0.09641 -0.06240 0.000001000.00000 115 D36 0.11419 -0.09230 0.000001000.00000 116 D37 0.01749 -0.03022 0.000001000.00000 117 D38 -0.00246 -0.01232 0.000001000.00000 118 D39 0.01575 -0.01496 0.000001000.00000 119 D40 0.01327 -0.01756 0.000001000.00000 120 D41 -0.00668 0.00034 0.000001000.00000 121 D42 0.01153 -0.00230 0.000001000.00000 122 D43 0.01239 -0.01230 0.000001000.00000 123 D44 -0.00755 0.00560 0.000001000.00000 124 D45 0.01065 0.00296 0.000001000.00000 125 D46 -0.05556 0.01893 0.000001000.00000 126 D47 -0.04197 0.00065 0.000001000.00000 127 D48 -0.07228 0.04465 0.000001000.00000 128 D49 -0.05869 0.02637 0.000001000.00000 129 D50 -0.11276 0.13359 0.000001000.00000 130 D51 0.07344 -0.03428 0.000001000.00000 131 D52 -0.02176 0.03639 0.000001000.00000 132 D53 -0.12669 0.15601 0.000001000.00000 133 D54 0.05951 -0.01186 0.000001000.00000 134 D55 -0.03569 0.05881 0.000001000.00000 135 D56 0.00071 0.00279 0.000001000.00000 136 D57 -0.02452 0.02171 0.000001000.00000 137 D58 -0.03139 0.01602 0.000001000.00000 138 D59 0.01378 -0.01585 0.000001000.00000 139 D60 -0.01145 0.00306 0.000001000.00000 140 D61 -0.01832 -0.00263 0.000001000.00000 141 D62 0.00795 -0.01255 0.000001000.00000 142 D63 -0.01728 0.00636 0.000001000.00000 143 D64 -0.02416 0.00067 0.000001000.00000 144 D65 -0.06600 0.04426 0.000001000.00000 145 D66 -0.03468 0.03192 0.000001000.00000 146 D67 -0.03784 0.02281 0.000001000.00000 147 D68 -0.01114 0.01306 0.000001000.00000 148 D69 -0.09686 0.10321 0.000001000.00000 149 D70 0.07988 -0.04424 0.000001000.00000 150 D71 0.08085 -0.06444 0.000001000.00000 151 D72 -0.00487 0.02571 0.000001000.00000 152 D73 0.17187 -0.12174 0.000001000.00000 153 D74 -0.10043 0.08376 0.000001000.00000 154 D75 -0.18615 0.17391 0.000001000.00000 155 D76 -0.00941 0.02646 0.000001000.00000 156 D77 -0.04258 -0.01323 0.000001000.00000 157 D78 -0.03723 -0.05466 0.000001000.00000 158 D79 -0.13335 0.12995 0.000001000.00000 159 D80 -0.19821 0.11705 0.000001000.00000 160 D81 -0.19286 0.07562 0.000001000.00000 161 D82 0.04581 -0.02154 0.000001000.00000 162 D83 -0.01905 -0.03444 0.000001000.00000 163 D84 -0.01370 -0.07586 0.000001000.00000 164 D85 0.08253 -0.04541 0.000001000.00000 165 D86 0.08217 -0.00952 0.000001000.00000 166 D87 0.03026 -0.00490 0.000001000.00000 167 D88 0.02989 0.03099 0.000001000.00000 168 D89 0.20461 -0.15476 0.000001000.00000 169 D90 0.20424 -0.11887 0.000001000.00000 170 D91 -0.03814 -0.07835 0.000001000.00000 171 D92 -0.03866 -0.04999 0.000001000.00000 172 D93 0.09587 0.02745 0.000001000.00000 173 D94 0.03216 0.09506 0.000001000.00000 174 D95 0.03686 0.06216 0.000001000.00000 RFO step: Lambda0=6.569000021D-06 Lambda=-3.32190538D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02221941 RMS(Int)= 0.00043496 Iteration 2 RMS(Cart)= 0.00051717 RMS(Int)= 0.00013204 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00013204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87666 0.00006 0.00000 0.00159 0.00163 2.87830 R2 2.81440 -0.00005 0.00000 -0.00188 -0.00184 2.81256 R3 2.12829 -0.00006 0.00000 0.00002 0.00002 2.12831 R4 2.12414 -0.00004 0.00000 -0.00013 -0.00013 2.12400 R5 2.81610 -0.00016 0.00000 -0.00281 -0.00294 2.81315 R6 2.12418 -0.00004 0.00000 -0.00053 -0.00038 2.12380 R7 2.12781 -0.00006 0.00000 0.00117 0.00117 2.12898 R8 2.63434 0.00073 0.00000 -0.00214 -0.00210 2.63224 R9 2.08287 0.00011 0.00000 -0.00015 -0.00015 2.08272 R10 4.09626 -0.00032 0.00000 0.01243 0.01239 4.10865 R11 2.63909 0.00001 0.00000 0.00217 0.00230 2.64139 R12 2.07771 0.00011 0.00000 -0.00023 -0.00023 2.07748 R13 2.63632 -0.00040 0.00000 -0.00275 -0.00267 2.63365 R14 2.07777 -0.00004 0.00000 0.00017 0.00017 2.07794 R15 2.08279 -0.00008 0.00000 0.00007 0.00007 2.08286 R16 4.10407 -0.00036 0.00000 0.00386 0.00375 4.10782 R17 4.55803 -0.00020 0.00000 0.04934 0.04946 4.60749 R18 2.06489 -0.00004 0.00000 -0.00074 -0.00074 2.06415 R19 2.66521 0.00012 0.00000 -0.00364 -0.00375 2.66146 R20 2.81183 -0.00008 0.00000 -0.00165 -0.00167 2.81016 R21 2.06489 0.00001 0.00000 -0.00060 -0.00060 2.06429 R22 2.81330 -0.00027 0.00000 -0.00343 -0.00347 2.80983 R23 2.30670 -0.00030 0.00000 -0.00181 -0.00181 2.30489 R24 2.66495 -0.00026 0.00000 -0.00331 -0.00341 2.66155 R25 2.30645 0.00002 0.00000 -0.00054 -0.00054 2.30591 R26 2.66396 -0.00032 0.00000 -0.00205 -0.00207 2.66190 A1 1.97964 0.00014 0.00000 0.00177 0.00157 1.98121 A2 1.90572 -0.00003 0.00000 0.00015 0.00016 1.90587 A3 1.92056 -0.00003 0.00000 0.00224 0.00236 1.92292 A4 1.87336 -0.00007 0.00000 -0.00226 -0.00214 1.87122 A5 1.92403 -0.00006 0.00000 -0.00100 -0.00101 1.92302 A6 1.85575 0.00004 0.00000 -0.00120 -0.00123 1.85452 A7 1.98274 -0.00011 0.00000 -0.00078 -0.00093 1.98181 A8 1.91209 0.00017 0.00000 0.00795 0.00835 1.92044 A9 1.90677 0.00000 0.00000 -0.00045 -0.00052 1.90625 A10 1.92732 -0.00005 0.00000 0.00042 0.00006 1.92738 A11 1.87356 0.00006 0.00000 -0.00349 -0.00333 1.87023 A12 1.85667 -0.00007 0.00000 -0.00420 -0.00421 1.85246 A13 2.09130 -0.00005 0.00000 -0.00343 -0.00340 2.08790 A14 2.02078 -0.00001 0.00000 0.00150 0.00140 2.02218 A15 1.74557 0.00003 0.00000 0.00138 0.00112 1.74668 A16 2.10489 0.00001 0.00000 -0.00284 -0.00283 2.10206 A17 1.61174 -0.00005 0.00000 0.00314 0.00321 1.61495 A18 1.69826 0.00015 0.00000 0.00771 0.00785 1.70611 A19 2.06215 -0.00012 0.00000 -0.00013 -0.00021 2.06194 A20 2.10643 0.00010 0.00000 0.00045 0.00048 2.10691 A21 2.10044 0.00004 0.00000 0.00101 0.00104 2.10148 A22 2.06122 0.00006 0.00000 0.00053 0.00049 2.06171 A23 2.10100 -0.00001 0.00000 -0.00001 0.00001 2.10101 A24 2.10788 -0.00003 0.00000 -0.00042 -0.00041 2.10747 A25 2.08564 0.00007 0.00000 0.00368 0.00363 2.08928 A26 2.02555 -0.00007 0.00000 -0.00441 -0.00435 2.02120 A27 1.74051 -0.00008 0.00000 -0.00182 -0.00207 1.73845 A28 2.10328 -0.00004 0.00000 -0.00051 -0.00049 2.10279 A29 1.62310 0.00009 0.00000 -0.00315 -0.00302 1.62008 A30 1.69784 0.00010 0.00000 0.00836 0.00840 1.70624 A31 1.87864 -0.00008 0.00000 -0.02325 -0.02370 1.85494 A32 1.57906 0.00001 0.00000 -0.01507 -0.01500 1.56406 A33 1.87112 0.00002 0.00000 0.00282 0.00278 1.87390 A34 1.72890 -0.00001 0.00000 0.00565 0.00559 1.73450 A35 2.19531 0.00000 0.00000 0.00475 0.00475 2.20006 A36 2.10168 0.00000 0.00000 0.00016 0.00034 2.10202 A37 1.86880 -0.00002 0.00000 -0.00068 -0.00087 1.86794 A38 1.87880 0.00001 0.00000 -0.00210 -0.00231 1.87649 A39 1.55538 -0.00003 0.00000 0.00254 0.00271 1.55809 A40 1.75623 0.00009 0.00000 -0.01242 -0.01245 1.74378 A41 2.19770 0.00001 0.00000 0.00197 0.00198 2.19968 A42 1.86582 -0.00010 0.00000 0.00079 0.00071 1.86654 A43 2.09851 0.00007 0.00000 0.00294 0.00295 2.10147 A44 2.35406 -0.00001 0.00000 -0.00046 -0.00031 2.35375 A45 1.90362 0.00006 0.00000 0.00090 0.00053 1.90416 A46 2.02547 -0.00006 0.00000 -0.00036 -0.00021 2.02526 A47 1.60624 0.00003 0.00000 0.00425 0.00381 1.61005 A48 1.56749 0.00017 0.00000 0.00934 0.00958 1.57707 A49 1.51321 -0.00006 0.00000 0.00527 0.00540 1.51861 A50 2.35247 0.00012 0.00000 0.00075 0.00080 2.35327 A51 1.90277 -0.00006 0.00000 0.00050 0.00024 1.90300 A52 2.02782 -0.00006 0.00000 -0.00091 -0.00093 2.02689 A53 1.88349 0.00012 0.00000 -0.00036 -0.00082 1.88266 D1 -0.03276 0.00005 0.00000 0.03553 0.03554 0.00279 D2 2.13170 0.00004 0.00000 0.04161 0.04138 2.17308 D3 -2.12397 0.00005 0.00000 0.04079 0.04074 -2.08323 D4 2.05543 0.00003 0.00000 0.03391 0.03396 2.08939 D5 -2.06330 0.00002 0.00000 0.03999 0.03980 -2.02350 D6 -0.03578 0.00003 0.00000 0.03917 0.03916 0.00338 D7 -2.19714 0.00005 0.00000 0.03382 0.03390 -2.16324 D8 -0.03268 0.00004 0.00000 0.03990 0.03974 0.00706 D9 1.99484 0.00005 0.00000 0.03908 0.03910 2.03394 D10 0.59874 0.00004 0.00000 -0.02764 -0.02774 0.57100 D11 -2.93028 -0.00009 0.00000 -0.03116 -0.03115 -2.96144 D12 -1.13061 -0.00003 0.00000 -0.02381 -0.02388 -1.15450 D13 -1.50783 0.00004 0.00000 -0.02737 -0.02743 -1.53526 D14 1.24634 -0.00009 0.00000 -0.03089 -0.03085 1.21549 D15 3.04601 -0.00004 0.00000 -0.02354 -0.02358 3.02243 D16 2.76123 0.00006 0.00000 -0.02417 -0.02426 2.73697 D17 -0.76779 -0.00007 0.00000 -0.02768 -0.02768 -0.79547 D18 1.03188 -0.00002 0.00000 -0.02033 -0.02041 1.01147 D19 -0.54959 0.00000 0.00000 -0.02666 -0.02659 -0.57618 D20 2.97237 0.00013 0.00000 -0.01298 -0.01297 2.95940 D21 1.17088 -0.00005 0.00000 -0.02302 -0.02302 1.14786 D22 -2.70576 -0.00011 0.00000 -0.03688 -0.03695 -2.74272 D23 0.81620 0.00003 0.00000 -0.02320 -0.02334 0.79286 D24 -0.98529 -0.00016 0.00000 -0.03324 -0.03339 -1.01868 D25 1.56037 -0.00003 0.00000 -0.03015 -0.03013 1.53024 D26 -1.20085 0.00010 0.00000 -0.01646 -0.01652 -1.21737 D27 -3.00234 -0.00008 0.00000 -0.02650 -0.02656 -3.02890 D28 -1.50527 0.00021 0.00000 0.03851 0.03834 -1.46693 D29 0.69127 0.00016 0.00000 0.04350 0.04321 0.73448 D30 2.71888 0.00016 0.00000 0.03724 0.03697 2.75585 D31 0.59613 0.00005 0.00000 0.00529 0.00518 0.60130 D32 -2.72485 0.00020 0.00000 0.01376 0.01366 -2.71120 D33 -2.94436 -0.00010 0.00000 -0.00812 -0.00815 -2.95251 D34 0.01784 0.00006 0.00000 0.00035 0.00033 0.01818 D35 -1.20066 0.00005 0.00000 0.00240 0.00256 -1.19810 D36 1.76154 0.00020 0.00000 0.01088 0.01104 1.77258 D37 3.01400 -0.00002 0.00000 -0.02006 -0.02016 2.99383 D38 -1.03641 -0.00001 0.00000 -0.02024 -0.02031 -1.05672 D39 0.90333 -0.00002 0.00000 -0.01794 -0.01822 0.88512 D40 -1.16010 -0.00008 0.00000 -0.02265 -0.02274 -1.18285 D41 1.07267 -0.00007 0.00000 -0.02283 -0.02289 1.04978 D42 3.01242 -0.00008 0.00000 -0.02053 -0.02079 2.99162 D43 0.95626 -0.00006 0.00000 -0.02402 -0.02403 0.93224 D44 -3.09414 -0.00005 0.00000 -0.02420 -0.02417 -3.11832 D45 -1.15440 -0.00006 0.00000 -0.02190 -0.02208 -1.17648 D46 -0.00662 -0.00003 0.00000 0.00485 0.00489 -0.00173 D47 2.96324 0.00011 0.00000 0.00542 0.00545 2.96869 D48 -2.96946 -0.00019 0.00000 -0.00353 -0.00350 -2.97297 D49 0.00040 -0.00005 0.00000 -0.00296 -0.00295 -0.00255 D50 -0.60399 0.00003 0.00000 0.00631 0.00641 -0.59758 D51 2.94253 0.00017 0.00000 0.01079 0.01080 2.95332 D52 1.19266 0.00000 0.00000 0.00299 0.00287 1.19553 D53 2.71004 -0.00010 0.00000 0.00569 0.00582 2.71585 D54 -0.02663 0.00004 0.00000 0.01018 0.01020 -0.01643 D55 -1.77650 -0.00014 0.00000 0.00238 0.00228 -1.77422 D56 1.10529 -0.00002 0.00000 -0.02002 -0.02006 1.08522 D57 -2.95006 -0.00002 0.00000 -0.01739 -0.01740 -2.96747 D58 -0.84465 0.00005 0.00000 -0.01501 -0.01498 -0.85963 D59 -0.99981 -0.00010 0.00000 -0.02277 -0.02278 -1.02258 D60 1.22803 -0.00010 0.00000 -0.02014 -0.02012 1.20791 D61 -2.94974 -0.00003 0.00000 -0.01777 -0.01769 -2.96743 D62 -3.11650 -0.00009 0.00000 -0.02285 -0.02289 -3.13939 D63 -0.88867 -0.00009 0.00000 -0.02022 -0.02023 -0.90890 D64 1.21675 -0.00002 0.00000 -0.01784 -0.01780 1.19894 D65 -0.00490 -0.00019 0.00000 -0.05178 -0.05157 -0.05647 D66 -2.35784 -0.00032 0.00000 -0.05310 -0.05304 -2.41087 D67 1.89649 -0.00025 0.00000 -0.05140 -0.05139 1.84510 D68 -0.04156 -0.00007 0.00000 0.02624 0.02626 -0.01531 D69 -1.82441 -0.00004 0.00000 0.02363 0.02358 -1.80083 D70 1.83276 -0.00001 0.00000 0.01167 0.01156 1.84433 D71 1.76530 -0.00004 0.00000 0.01087 0.01092 1.77622 D72 -0.01755 -0.00001 0.00000 0.00827 0.00824 -0.00931 D73 -2.64356 0.00002 0.00000 -0.00370 -0.00377 -2.64734 D74 -1.88321 -0.00006 0.00000 0.01903 0.01920 -1.86401 D75 2.61713 -0.00003 0.00000 0.01642 0.01652 2.63365 D76 -0.00889 0.00000 0.00000 0.00446 0.00451 -0.00438 D77 1.17716 0.00036 0.00000 0.04524 0.04526 1.22242 D78 -1.94626 0.00014 0.00000 0.02075 0.02085 -1.92541 D79 -2.09847 0.00008 0.00000 0.04212 0.04212 -2.05635 D80 -0.49714 0.00036 0.00000 0.05956 0.05951 -0.43763 D81 2.66263 0.00013 0.00000 0.03508 0.03510 2.69773 D82 1.51742 0.00010 0.00000 0.03287 0.03283 1.55025 D83 3.11875 0.00038 0.00000 0.05031 0.05022 -3.11422 D84 -0.00467 0.00015 0.00000 0.02582 0.02581 0.02114 D85 -1.15381 -0.00028 0.00000 -0.05344 -0.05358 -1.20739 D86 1.97961 -0.00014 0.00000 -0.04043 -0.04073 1.93888 D87 -3.11373 -0.00028 0.00000 -0.04636 -0.04629 3.12317 D88 0.01969 -0.00015 0.00000 -0.03335 -0.03343 -0.01375 D89 0.50829 -0.00024 0.00000 -0.05721 -0.05720 0.45110 D90 -2.64148 -0.00011 0.00000 -0.04420 -0.04434 -2.68582 D91 -0.02259 0.00024 0.00000 0.04952 0.04957 0.02698 D92 3.11255 0.00035 0.00000 0.05978 0.05971 -3.11093 D93 -1.57145 -0.00025 0.00000 -0.05299 -0.05260 -1.62405 D94 0.01702 -0.00024 0.00000 -0.04670 -0.04671 -0.02970 D95 -3.11020 -0.00042 0.00000 -0.06609 -0.06602 3.10697 Item Value Threshold Converged? Maximum Force 0.000732 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.086618 0.001800 NO RMS Displacement 0.022265 0.001200 NO Predicted change in Energy=-1.782300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147403 0.791973 -0.189471 2 6 0 -1.161350 -0.731036 -0.202652 3 6 0 0.161293 -1.340639 0.105731 4 6 0 1.328022 -0.692188 -0.292374 5 6 0 1.342055 0.705462 -0.281281 6 6 0 0.187058 1.370903 0.125513 7 1 0 0.159724 -2.428424 0.282940 8 1 0 -1.945001 -1.115015 0.505538 9 1 0 -1.462104 -1.090319 -1.227201 10 1 0 -1.444767 1.173884 -1.206410 11 1 0 -1.918310 1.180480 0.530310 12 1 0 2.257797 -1.256714 -0.451799 13 1 0 2.283853 1.253317 -0.429564 14 1 0 0.205779 2.455731 0.319525 15 6 0 0.399693 -0.707217 2.171913 16 1 0 1.279352 -1.348838 2.259372 17 6 0 0.396565 0.701120 2.182879 18 1 0 1.272768 1.344845 2.288553 19 6 0 -0.920275 1.127331 2.726145 20 6 0 -0.912434 -1.149763 2.714000 21 8 0 -1.426724 -2.231756 2.945886 22 8 0 -1.444942 2.201961 2.966032 23 8 0 -1.691368 -0.015342 3.014914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523130 0.000000 3 C 2.519497 1.488657 0.000000 4 C 2.888088 2.491291 1.392923 0.000000 5 C 2.492652 2.887342 2.393848 1.397764 0.000000 6 C 1.488341 2.518738 2.711737 2.394321 1.393669 7 H 3.507522 2.205031 1.102125 2.170351 3.396688 8 H 2.180780 1.123869 2.155743 3.395310 3.839005 9 H 2.172314 1.126606 2.115370 2.969380 3.461633 10 H 1.126254 2.171768 3.259443 3.464975 2.973493 11 H 1.123975 2.182685 3.295612 3.836974 3.393273 12 H 3.982627 3.468281 2.170993 1.099357 2.172047 13 H 3.470447 3.982282 3.394173 2.171963 1.099598 14 H 2.204148 3.506735 3.802646 3.397535 2.171529 15 C 3.196437 2.841826 2.174204 2.633387 2.983600 16 H 4.058207 3.521401 2.426580 2.635330 3.267874 17 C 2.831984 3.188875 2.922102 2.989281 2.639329 18 H 3.507634 4.054665 3.634820 3.288425 2.649087 19 C 2.943615 3.476995 3.758621 4.180544 3.786915 20 C 3.500813 2.957050 2.827081 3.777208 4.182857 21 O 4.364794 3.497982 3.373776 4.521640 5.167978 22 O 3.468976 4.327060 4.828180 5.165524 4.533421 23 O 3.348991 3.338542 3.694876 4.529127 4.537193 6 7 8 9 10 6 C 0.000000 7 H 3.802685 0.000000 8 H 3.296950 2.490875 0.000000 9 H 3.256868 2.588702 1.798940 0.000000 10 H 2.115583 4.215350 2.901733 2.264364 0.000000 11 H 2.152370 4.171763 2.295784 2.907490 1.800135 12 H 3.394940 2.512898 4.312781 3.803498 4.492908 13 H 2.172208 4.309849 4.936255 4.490106 3.809516 14 H 1.102200 4.884509 4.172611 4.212917 2.587647 15 C 2.924303 2.566779 2.905287 3.894488 4.284115 16 H 3.625390 2.515026 3.677915 4.442815 5.079035 17 C 2.173766 3.668775 3.405107 4.276980 3.886038 18 H 2.420369 4.415757 4.425392 5.076424 4.430462 19 C 2.837041 4.447363 3.318023 4.565140 3.967651 20 C 3.776626 2.948652 2.438177 3.979791 4.588282 21 O 4.851592 3.105926 2.733317 4.326522 5.370314 22 O 3.379738 5.586985 4.160098 5.331286 4.297234 23 O 3.714674 4.088177 2.751468 4.382200 4.392568 11 12 13 14 15 11 H 0.000000 12 H 4.933996 0.000000 13 H 4.311014 2.510264 0.000000 14 H 2.486453 4.311376 2.515020 0.000000 15 C 3.410484 3.261649 3.763168 3.670584 0.000000 16 H 4.428560 2.883798 3.874353 4.403444 1.092303 17 C 2.884340 3.773437 3.269807 2.566544 1.408384 18 H 3.647110 3.904858 2.901522 2.499921 2.233120 19 C 2.412590 5.087547 4.498978 2.970600 2.327027 20 C 3.348182 4.481527 5.086555 4.470291 1.487072 21 O 4.209515 5.105944 6.108009 5.615637 2.501810 22 O 2.683327 6.111814 5.131658 3.129422 3.535056 23 O 2.766722 5.399537 5.410759 4.119526 2.358364 16 17 18 19 20 16 H 0.000000 17 C 2.233270 0.000000 18 H 2.693850 1.092374 0.000000 19 C 3.344794 1.486896 2.246828 0.000000 20 C 2.247274 2.328377 3.343529 2.277140 0.000000 21 O 2.928086 3.536711 4.528954 3.404150 1.220235 22 O 4.530929 2.501399 2.929091 1.219693 3.403107 23 O 3.342788 2.359039 3.341230 1.408430 1.408616 21 22 23 21 O 0.000000 22 O 4.433800 0.000000 23 O 2.233224 2.231490 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 0.981411 -0.779892 1.426461 2 6 0 0.965377 0.742983 1.449200 3 6 0 1.356560 1.361335 0.152775 4 6 0 2.296494 0.727569 -0.656606 5 6 0 2.312697 -0.669937 -0.678034 6 6 0 1.388761 -1.349924 0.113339 7 1 0 1.188097 2.447190 0.067811 8 1 0 -0.046087 1.112592 1.770779 9 1 0 1.694349 1.109999 2.225821 10 1 0 1.715443 -1.154048 2.194349 11 1 0 -0.023305 -1.182701 1.729137 12 1 0 2.894692 1.302082 -1.378188 13 1 0 2.922221 -1.207707 -1.418575 14 1 0 1.245096 -2.436468 -0.003398 15 6 0 -0.300061 0.708981 -1.095105 16 1 0 0.058577 1.357602 -1.897473 17 6 0 -0.292246 -0.699365 -1.101671 18 1 0 0.066135 -1.336188 -1.913644 19 6 0 -1.418760 -1.143004 -0.238531 20 6 0 -1.434823 1.134073 -0.233131 21 8 0 -1.908537 2.208941 0.097363 22 8 0 -1.875722 -2.224733 0.091163 23 8 0 -2.071700 -0.010366 0.285372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207720 0.8794766 0.6748919 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 470.5160841107 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.006768 -0.000840 0.006436 Ang= 1.07 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) = -0.503823660103E-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 -0.000769096 -0.000836416 -0.000228435 2 6 -0.001116841 0.000807730 -0.000078910 3 6 0.000095565 -0.000734770 -0.001148692 4 6 0.000634730 0.000297825 0.000152373 5 6 -0.000054421 0.000308692 0.000428251 6 6 0.001016246 0.000341279 -0.001184183 7 1 -0.000039793 -0.000087331 0.000382106 8 1 0.000268283 0.000093016 0.000461619 9 1 -0.000011682 0.000313219 0.000042118 10 1 -0.000170511 -0.000215064 -0.000055074 11 1 -0.000185726 -0.000318708 -0.000028800 12 1 0.000209858 0.000077973 -0.000024370 13 1 -0.000048543 -0.000105773 -0.000093069 14 1 0.000107782 0.000004509 0.000301322 15 6 0.000982457 -0.000326816 0.000467445 16 1 0.000152394 -0.000154360 -0.000118590 17 6 0.001425673 0.000029593 0.000599404 18 1 0.000170112 0.000151467 -0.000178845 19 6 0.000023507 0.000327860 -0.000367075 20 6 -0.000364937 -0.000910694 -0.000521510 21 8 -0.000396671 -0.000705787 -0.000061063 22 8 -0.000851476 0.002072252 0.000317456 23 8 -0.001076910 -0.000429695 0.000936524 ------------------------------------------------------------------- Cartesian Forces: Max 0.002072252 RMS 0.000573718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002254501 RMS 0.000357582 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 13 14 15 18 19 20 22 23 24 25 27 28 29 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 --- -0.05610 0.00140 0.00440 0.00752 0.01439 Eigenvalues --- 0.01649 0.01856 0.02149 0.02703 0.02757 Eigenvalues --- 0.02905 0.02979 0.03512 0.03569 0.03875 Eigenvalues --- 0.04352 0.04610 0.04815 0.05212 0.05546 Eigenvalues --- 0.06452 0.06925 0.07277 0.07350 0.08065 Eigenvalues --- 0.08572 0.08711 0.09198 0.09376 0.10041 Eigenvalues --- 0.11073 0.12245 0.12923 0.14033 0.15723 Eigenvalues --- 0.16014 0.17654 0.19273 0.19904 0.24883 Eigenvalues --- 0.25603 0.26331 0.27538 0.30287 0.31551 Eigenvalues --- 0.35158 0.35605 0.35659 0.36128 0.36155 Eigenvalues --- 0.36186 0.36198 0.36437 0.36642 0.36783 Eigenvalues --- 0.38316 0.38738 0.44339 0.49953 0.50911 Eigenvalues --- 0.62698 0.88547 0.948321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D32 D75 D53 1 0.49162 0.44355 -0.19094 0.17320 0.16548 D13 D89 D31 D10 D16 1 -0.16338 -0.16113 -0.15754 -0.15351 -0.14582 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00354 0.01330 0.00112 -0.05610 2 R2 0.02592 -0.01509 -0.00004 0.00140 3 R3 -0.01598 0.00159 -0.00006 0.00440 4 R4 -0.01377 0.00577 0.00036 0.00752 5 R5 -0.00201 -0.00537 0.00008 0.01439 6 R6 -0.00829 0.00739 0.00015 0.01649 7 R7 -0.01413 -0.00071 0.00003 0.01856 8 R8 0.06598 -0.08556 0.00024 0.02149 9 R9 -0.00853 -0.00274 0.00003 0.02703 10 R10 -0.25825 0.44355 0.00024 0.02757 11 R11 -0.04035 0.09096 -0.00011 0.02905 12 R12 -0.00802 0.00360 -0.00008 0.02979 13 R13 0.06503 -0.07488 -0.00001 0.03512 14 R14 -0.00806 0.00462 -0.00010 0.03569 15 R15 -0.00854 0.00103 -0.00003 0.03875 16 R16 -0.31735 0.49162 -0.00006 0.04352 17 R17 0.21845 -0.05548 -0.00005 0.04610 18 R18 -0.00535 -0.00095 -0.00011 0.04815 19 R19 0.00533 -0.07729 -0.00005 0.05212 20 R20 0.01639 0.02482 0.00016 0.05546 21 R21 -0.00536 -0.00499 0.00017 0.06452 22 R22 0.01571 0.02535 0.00015 0.06925 23 R23 0.01526 0.01252 -0.00009 0.07277 24 R24 -0.00234 0.02641 0.00010 0.07350 25 R25 0.01510 0.01176 -0.00004 0.08065 26 R26 0.00354 0.02131 -0.00031 0.08572 27 A1 -0.00998 0.01301 -0.00042 0.08711 28 A2 -0.00062 -0.00176 0.00030 0.09198 29 A3 -0.00108 0.00375 -0.00011 0.09376 30 A4 -0.00897 0.00584 0.00010 0.10041 31 A5 0.00952 -0.00886 0.00018 0.11073 32 A6 0.01233 -0.01370 -0.00005 0.12245 33 A7 -0.03631 0.02764 -0.00007 0.12923 34 A8 0.03566 -0.01939 -0.00015 0.14033 35 A9 -0.00496 -0.00688 0.00005 0.15723 36 A10 -0.02330 -0.00507 -0.00020 0.16014 37 A11 0.02906 -0.02526 0.00013 0.17654 38 A12 0.00216 0.02922 -0.00024 0.19273 39 A13 -0.03599 0.03322 0.00014 0.19904 40 A14 -0.00940 0.00384 0.00015 0.24883 41 A15 0.05584 -0.05600 -0.00025 0.25603 42 A16 -0.01930 0.02458 -0.00017 0.26331 43 A17 0.10332 -0.06688 0.00010 0.27538 44 A18 0.00128 -0.03044 -0.00153 0.30287 45 A19 -0.02664 0.02212 0.00064 0.31551 46 A20 0.00971 0.00564 -0.00007 0.35158 47 A21 0.01916 -0.03234 0.00003 0.35605 48 A22 -0.02839 0.01870 -0.00024 0.35659 49 A23 0.01660 -0.03051 0.00000 0.36128 50 A24 0.01352 0.00808 0.00000 0.36155 51 A25 -0.03823 0.04316 -0.00006 0.36186 52 A26 -0.01119 0.00537 -0.00009 0.36198 53 A27 0.03792 -0.06032 -0.00017 0.36437 54 A28 -0.01566 0.01017 0.00000 0.36642 55 A29 0.08946 -0.06501 -0.00010 0.36783 56 A30 0.03568 -0.02219 0.00028 0.38316 57 A31 -0.03874 0.07643 -0.00134 0.38738 58 A32 0.09230 -0.07524 -0.00115 0.44339 59 A33 -0.00698 0.00230 -0.00121 0.49953 60 A34 0.08644 -0.07542 -0.00147 0.50911 61 A35 -0.05048 0.04200 0.00166 0.62698 62 A36 -0.02274 0.00770 -0.00079 0.88547 63 A37 -0.01361 0.02426 0.00260 0.94832 64 A38 0.02241 -0.02598 0.000001000.00000 65 A39 0.07042 -0.07284 0.000001000.00000 66 A40 0.07433 -0.03783 0.000001000.00000 67 A41 -0.05340 0.04981 0.000001000.00000 68 A42 -0.00448 0.01209 0.000001000.00000 69 A43 -0.02753 0.00862 0.000001000.00000 70 A44 -0.03000 0.00971 0.000001000.00000 71 A45 0.01891 -0.01290 0.000001000.00000 72 A46 0.01110 0.00306 0.000001000.00000 73 A47 -0.08854 0.05378 0.000001000.00000 74 A48 0.01687 -0.05537 0.000001000.00000 75 A49 0.08392 0.03595 0.000001000.00000 76 A50 -0.02776 0.01144 0.000001000.00000 77 A51 0.02259 -0.01831 0.000001000.00000 78 A52 0.00520 0.00672 0.000001000.00000 79 A53 -0.02221 -0.00239 0.000001000.00000 80 D1 0.01218 0.02182 0.000001000.00000 81 D2 -0.01767 0.02051 0.000001000.00000 82 D3 0.00229 0.04077 0.000001000.00000 83 D4 -0.00609 0.03641 0.000001000.00000 84 D5 -0.03594 0.03510 0.000001000.00000 85 D6 -0.01598 0.05536 0.000001000.00000 86 D7 0.00785 0.02097 0.000001000.00000 87 D8 -0.02201 0.01966 0.000001000.00000 88 D9 -0.00205 0.03992 0.000001000.00000 89 D10 0.13380 -0.15351 0.000001000.00000 90 D11 -0.04286 0.00479 0.000001000.00000 91 D12 0.01526 -0.05160 0.000001000.00000 92 D13 0.14694 -0.16338 0.000001000.00000 93 D14 -0.02973 -0.00508 0.000001000.00000 94 D15 0.02839 -0.06146 0.000001000.00000 95 D16 0.13238 -0.14582 0.000001000.00000 96 D17 -0.04428 0.01248 0.000001000.00000 97 D18 0.01384 -0.04390 0.000001000.00000 98 D19 -0.18299 0.12851 0.000001000.00000 99 D20 -0.00798 -0.03966 0.000001000.00000 100 D21 -0.03692 0.02463 0.000001000.00000 101 D22 -0.18488 0.13747 0.000001000.00000 102 D23 -0.00987 -0.03069 0.000001000.00000 103 D24 -0.03881 0.03360 0.000001000.00000 104 D25 -0.19158 0.11952 0.000001000.00000 105 D26 -0.01657 -0.04864 0.000001000.00000 106 D27 -0.04552 0.01565 0.000001000.00000 107 D28 0.04148 0.01336 0.000001000.00000 108 D29 0.00375 0.03122 0.000001000.00000 109 D30 0.02752 0.01507 0.000001000.00000 110 D31 0.21494 -0.15754 0.000001000.00000 111 D32 0.23142 -0.19094 0.000001000.00000 112 D33 0.03383 0.01384 0.000001000.00000 113 D34 0.05030 -0.01956 0.000001000.00000 114 D35 0.09495 -0.05851 0.000001000.00000 115 D36 0.11142 -0.09191 0.000001000.00000 116 D37 0.01858 -0.02079 0.000001000.00000 117 D38 -0.00116 -0.00458 0.000001000.00000 118 D39 0.01649 -0.00762 0.000001000.00000 119 D40 0.01441 -0.01101 0.000001000.00000 120 D41 -0.00533 0.00520 0.000001000.00000 121 D42 0.01232 0.00216 0.000001000.00000 122 D43 0.01413 -0.00249 0.000001000.00000 123 D44 -0.00560 0.01371 0.000001000.00000 124 D45 0.01205 0.01068 0.000001000.00000 125 D46 -0.05399 0.01610 0.000001000.00000 126 D47 -0.04147 -0.00736 0.000001000.00000 127 D48 -0.06946 0.04555 0.000001000.00000 128 D49 -0.05694 0.02209 0.000001000.00000 129 D50 -0.11385 0.13799 0.000001000.00000 130 D51 0.07050 -0.02721 0.000001000.00000 131 D52 -0.02320 0.03670 0.000001000.00000 132 D53 -0.12671 0.16548 0.000001000.00000 133 D54 0.05763 0.00029 0.000001000.00000 134 D55 -0.03606 0.06420 0.000001000.00000 135 D56 0.00227 0.01137 0.000001000.00000 136 D57 -0.02248 0.03052 0.000001000.00000 137 D58 -0.03011 0.02166 0.000001000.00000 138 D59 0.01527 -0.00868 0.000001000.00000 139 D60 -0.00949 0.01046 0.000001000.00000 140 D61 -0.01711 0.00161 0.000001000.00000 141 D62 0.00927 -0.00361 0.000001000.00000 142 D63 -0.01549 0.01554 0.000001000.00000 143 D64 -0.02311 0.00668 0.000001000.00000 144 D65 -0.06292 0.03478 0.000001000.00000 145 D66 -0.03190 0.02416 0.000001000.00000 146 D67 -0.03461 0.01505 0.000001000.00000 147 D68 -0.01186 0.00555 0.000001000.00000 148 D69 -0.09783 0.09935 0.000001000.00000 149 D70 0.07922 -0.04269 0.000001000.00000 150 D71 0.08061 -0.07218 0.000001000.00000 151 D72 -0.00536 0.02162 0.000001000.00000 152 D73 0.17169 -0.12042 0.000001000.00000 153 D74 -0.10058 0.07939 0.000001000.00000 154 D75 -0.18655 0.17320 0.000001000.00000 155 D76 -0.00950 0.03115 0.000001000.00000 156 D77 -0.04546 -0.02241 0.000001000.00000 157 D78 -0.03753 -0.05487 0.000001000.00000 158 D79 -0.13483 0.13392 0.000001000.00000 159 D80 -0.20170 0.11031 0.000001000.00000 160 D81 -0.19377 0.07785 0.000001000.00000 161 D82 0.04384 -0.01880 0.000001000.00000 162 D83 -0.02303 -0.04241 0.000001000.00000 163 D84 -0.01510 -0.07487 0.000001000.00000 164 D85 0.08597 -0.05416 0.000001000.00000 165 D86 0.08396 -0.01750 0.000001000.00000 166 D87 0.03330 -0.01451 0.000001000.00000 167 D88 0.03129 0.02215 0.000001000.00000 168 D89 0.20786 -0.16113 0.000001000.00000 169 D90 0.20585 -0.12447 0.000001000.00000 170 D91 -0.04109 -0.06919 0.000001000.00000 171 D92 -0.04254 -0.04030 0.000001000.00000 172 D93 0.10086 0.01877 0.000001000.00000 173 D94 0.03498 0.08888 0.000001000.00000 174 D95 0.04109 0.06328 0.000001000.00000 RFO step: Lambda0=2.226967734D-05 Lambda=-7.15258359D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00383315 RMS(Int)= 0.00001270 Iteration 2 RMS(Cart)= 0.00001539 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87830 -0.00079 0.00000 -0.00287 -0.00286 2.87544 R2 2.81256 0.00137 0.00000 0.00327 0.00327 2.81583 R3 2.12831 0.00002 0.00000 -0.00006 -0.00006 2.12825 R4 2.12400 0.00000 0.00000 -0.00006 -0.00006 2.12395 R5 2.81315 0.00089 0.00000 0.00239 0.00239 2.81554 R6 2.12380 0.00011 0.00000 0.00012 0.00012 2.12393 R7 2.12898 -0.00014 0.00000 -0.00039 -0.00039 2.12859 R8 2.63224 0.00077 0.00000 0.00328 0.00328 2.63552 R9 2.08272 0.00015 0.00000 0.00033 0.00033 2.08304 R10 4.10865 0.00049 0.00000 -0.00821 -0.00820 4.10045 R11 2.64139 0.00004 0.00000 -0.00242 -0.00241 2.63898 R12 2.07748 0.00014 0.00000 0.00024 0.00024 2.07772 R13 2.63365 -0.00017 0.00000 0.00133 0.00133 2.63498 R14 2.07794 -0.00008 0.00000 -0.00032 -0.00032 2.07762 R15 2.08286 0.00006 0.00000 0.00000 0.00000 2.08286 R16 4.10782 0.00068 0.00000 -0.00732 -0.00732 4.10050 R17 4.60749 -0.00018 0.00000 -0.01411 -0.01411 4.59338 R18 2.06415 0.00020 0.00000 0.00052 0.00052 2.06467 R19 2.66146 0.00097 0.00000 0.00349 0.00348 2.66494 R20 2.81016 0.00117 0.00000 0.00184 0.00184 2.81199 R21 2.06429 0.00021 0.00000 0.00051 0.00051 2.06479 R22 2.80983 0.00160 0.00000 0.00275 0.00275 2.81258 R23 2.30489 0.00225 0.00000 0.00181 0.00181 2.30670 R24 2.66155 0.00164 0.00000 0.00261 0.00261 2.66415 R25 2.30591 0.00078 0.00000 0.00039 0.00039 2.30630 R26 2.66190 0.00130 0.00000 0.00201 0.00201 2.66391 A1 1.98121 0.00003 0.00000 -0.00023 -0.00024 1.98096 A2 1.90587 -0.00023 0.00000 -0.00131 -0.00131 1.90456 A3 1.92292 -0.00019 0.00000 -0.00249 -0.00249 1.92043 A4 1.87122 0.00020 0.00000 0.00160 0.00160 1.87282 A5 1.92302 0.00018 0.00000 0.00179 0.00179 1.92481 A6 1.85452 0.00001 0.00000 0.00081 0.00080 1.85532 A7 1.98181 0.00005 0.00000 -0.00045 -0.00046 1.98135 A8 1.92044 0.00010 0.00000 -0.00097 -0.00096 1.91948 A9 1.90625 -0.00025 0.00000 -0.00150 -0.00151 1.90474 A10 1.92738 -0.00011 0.00000 -0.00011 -0.00011 1.92727 A11 1.87023 0.00012 0.00000 0.00245 0.00246 1.87269 A12 1.85246 0.00009 0.00000 0.00073 0.00073 1.85319 A13 2.08790 0.00005 0.00000 0.00088 0.00087 2.08877 A14 2.02218 -0.00003 0.00000 -0.00003 -0.00003 2.02215 A15 1.74668 -0.00006 0.00000 -0.00063 -0.00064 1.74604 A16 2.10206 0.00007 0.00000 0.00049 0.00049 2.10255 A17 1.61495 -0.00003 0.00000 0.00112 0.00112 1.61607 A18 1.70611 -0.00015 0.00000 -0.00387 -0.00387 1.70224 A19 2.06194 -0.00012 0.00000 -0.00035 -0.00035 2.06159 A20 2.10691 0.00024 0.00000 0.00069 0.00069 2.10760 A21 2.10148 -0.00011 0.00000 -0.00008 -0.00008 2.10140 A22 2.06171 0.00012 0.00000 -0.00058 -0.00059 2.06112 A23 2.10101 -0.00013 0.00000 0.00059 0.00059 2.10160 A24 2.10747 0.00003 0.00000 0.00046 0.00046 2.10793 A25 2.08928 0.00006 0.00000 -0.00123 -0.00123 2.08805 A26 2.02120 0.00012 0.00000 0.00118 0.00119 2.02238 A27 1.73845 -0.00009 0.00000 0.00315 0.00315 1.74159 A28 2.10279 -0.00012 0.00000 0.00020 0.00020 2.10299 A29 1.62008 0.00009 0.00000 0.00019 0.00020 1.62028 A30 1.70624 -0.00019 0.00000 -0.00377 -0.00377 1.70247 A31 1.85494 0.00033 0.00000 0.00553 0.00553 1.86047 A32 1.56406 0.00000 0.00000 0.00369 0.00369 1.56775 A33 1.87390 -0.00001 0.00000 -0.00109 -0.00108 1.87281 A34 1.73450 -0.00019 0.00000 0.00263 0.00263 1.73713 A35 2.20006 -0.00003 0.00000 -0.00165 -0.00165 2.19841 A36 2.10202 0.00002 0.00000 -0.00067 -0.00068 2.10134 A37 1.86794 0.00011 0.00000 -0.00036 -0.00037 1.86757 A38 1.87649 -0.00025 0.00000 0.00079 0.00079 1.87728 A39 1.55809 0.00011 0.00000 0.00254 0.00255 1.56064 A40 1.74378 -0.00011 0.00000 -0.00120 -0.00120 1.74259 A41 2.19968 0.00001 0.00000 -0.00165 -0.00165 2.19803 A42 1.86654 0.00021 0.00000 0.00043 0.00043 1.86697 A43 2.10147 -0.00011 0.00000 -0.00003 -0.00003 2.10144 A44 2.35375 0.00000 0.00000 -0.00008 -0.00008 2.35367 A45 1.90416 -0.00040 0.00000 -0.00083 -0.00084 1.90331 A46 2.02526 0.00041 0.00000 0.00093 0.00093 2.02620 A47 1.61005 0.00005 0.00000 -0.00168 -0.00169 1.60837 A48 1.57707 -0.00004 0.00000 -0.00368 -0.00368 1.57340 A49 1.51861 0.00000 0.00000 0.00362 0.00362 1.52223 A50 2.35327 0.00001 0.00000 0.00005 0.00005 2.35332 A51 1.90300 -0.00006 0.00000 0.00023 0.00022 1.90323 A52 2.02689 0.00005 0.00000 -0.00027 -0.00026 2.02663 A53 1.88266 0.00016 0.00000 0.00083 0.00081 1.88347 D1 0.00279 -0.00002 0.00000 -0.00803 -0.00803 -0.00524 D2 2.17308 -0.00005 0.00000 -0.00926 -0.00926 2.16382 D3 -2.08323 -0.00004 0.00000 -0.00980 -0.00980 -2.09302 D4 2.08939 0.00010 0.00000 -0.00708 -0.00707 2.08232 D5 -2.02350 0.00007 0.00000 -0.00831 -0.00831 -2.03181 D6 0.00338 0.00008 0.00000 -0.00884 -0.00884 -0.00546 D7 -2.16324 -0.00013 0.00000 -0.00828 -0.00828 -2.17152 D8 0.00706 -0.00016 0.00000 -0.00952 -0.00952 -0.00246 D9 2.03394 -0.00015 0.00000 -0.01005 -0.01005 2.02389 D10 0.57100 -0.00010 0.00000 0.00847 0.00847 0.57947 D11 -2.96144 0.00006 0.00000 0.00895 0.00895 -2.95249 D12 -1.15450 -0.00017 0.00000 0.00666 0.00666 -1.14783 D13 -1.53526 0.00003 0.00000 0.00916 0.00916 -1.52609 D14 1.21549 0.00019 0.00000 0.00964 0.00964 1.22514 D15 3.02243 -0.00004 0.00000 0.00735 0.00735 3.02979 D16 2.73697 -0.00019 0.00000 0.00640 0.00640 2.74336 D17 -0.79547 -0.00003 0.00000 0.00688 0.00688 -0.78859 D18 1.01147 -0.00026 0.00000 0.00459 0.00459 1.01606 D19 -0.57618 0.00023 0.00000 0.00476 0.00476 -0.57142 D20 2.95940 -0.00003 0.00000 0.00112 0.00112 2.96051 D21 1.14786 0.00018 0.00000 0.00593 0.00593 1.15379 D22 -2.74272 0.00015 0.00000 0.00646 0.00646 -2.73626 D23 0.79286 -0.00011 0.00000 0.00282 0.00282 0.79568 D24 -1.01868 0.00010 0.00000 0.00764 0.00764 -1.01104 D25 1.53024 0.00004 0.00000 0.00428 0.00428 1.53452 D26 -1.21737 -0.00023 0.00000 0.00065 0.00064 -1.21672 D27 -3.02890 -0.00002 0.00000 0.00546 0.00546 -3.02344 D28 -1.46693 -0.00013 0.00000 -0.00397 -0.00398 -1.47091 D29 0.73448 -0.00007 0.00000 -0.00534 -0.00535 0.72913 D30 2.75585 0.00007 0.00000 -0.00210 -0.00210 2.75375 D31 0.60130 -0.00020 0.00000 -0.00052 -0.00052 0.60078 D32 -2.71120 -0.00014 0.00000 0.00119 0.00119 -2.71000 D33 -2.95251 0.00005 0.00000 0.00318 0.00318 -2.94933 D34 0.01818 0.00012 0.00000 0.00489 0.00489 0.02307 D35 -1.19810 -0.00013 0.00000 -0.00060 -0.00060 -1.19870 D36 1.77258 -0.00006 0.00000 0.00111 0.00111 1.77370 D37 2.99383 -0.00007 0.00000 -0.00219 -0.00219 2.99165 D38 -1.05672 -0.00011 0.00000 -0.00277 -0.00277 -1.05949 D39 0.88512 -0.00007 0.00000 -0.00244 -0.00244 0.88267 D40 -1.18285 -0.00003 0.00000 -0.00113 -0.00113 -1.18398 D41 1.04978 -0.00007 0.00000 -0.00171 -0.00171 1.04808 D42 2.99162 -0.00003 0.00000 -0.00138 -0.00138 2.99024 D43 0.93224 0.00001 0.00000 -0.00094 -0.00094 0.93130 D44 -3.11832 -0.00003 0.00000 -0.00152 -0.00152 -3.11984 D45 -1.17648 0.00001 0.00000 -0.00119 -0.00120 -1.17767 D46 -0.00173 0.00004 0.00000 0.00057 0.00058 -0.00115 D47 2.96869 0.00014 0.00000 0.00366 0.00367 2.97235 D48 -2.97297 -0.00006 0.00000 -0.00121 -0.00121 -2.97417 D49 -0.00255 0.00004 0.00000 0.00188 0.00188 -0.00067 D50 -0.59758 0.00017 0.00000 -0.00432 -0.00431 -0.60189 D51 2.95332 -0.00005 0.00000 -0.00502 -0.00501 2.94831 D52 1.19553 0.00013 0.00000 -0.00075 -0.00075 1.19478 D53 2.71585 0.00009 0.00000 -0.00743 -0.00742 2.70843 D54 -0.01643 -0.00013 0.00000 -0.00813 -0.00813 -0.02456 D55 -1.77422 0.00005 0.00000 -0.00386 -0.00387 -1.77808 D56 1.08522 -0.00004 0.00000 -0.00298 -0.00299 1.08223 D57 -2.96747 -0.00004 0.00000 -0.00358 -0.00358 -2.97105 D58 -0.85963 -0.00014 0.00000 -0.00322 -0.00321 -0.86284 D59 -1.02258 -0.00011 0.00000 -0.00227 -0.00227 -1.02485 D60 1.20791 -0.00011 0.00000 -0.00286 -0.00286 1.20505 D61 -2.96743 -0.00021 0.00000 -0.00250 -0.00250 -2.96993 D62 -3.13939 0.00002 0.00000 -0.00198 -0.00198 -3.14138 D63 -0.90890 0.00002 0.00000 -0.00257 -0.00257 -0.91147 D64 1.19894 -0.00008 0.00000 -0.00221 -0.00221 1.19673 D65 -0.05647 0.00003 0.00000 0.00267 0.00268 -0.05379 D66 -2.41087 0.00001 0.00000 0.00292 0.00292 -2.40796 D67 1.84510 -0.00004 0.00000 0.00306 0.00305 1.84816 D68 -0.01531 0.00000 0.00000 0.00190 0.00190 -0.01341 D69 -1.80083 0.00004 0.00000 -0.00133 -0.00133 -1.80216 D70 1.84433 -0.00015 0.00000 0.00105 0.00105 1.84538 D71 1.77622 -0.00003 0.00000 0.00511 0.00511 1.78133 D72 -0.00931 0.00002 0.00000 0.00188 0.00188 -0.00743 D73 -2.64734 -0.00017 0.00000 0.00427 0.00426 -2.64307 D74 -1.86401 0.00017 0.00000 -0.00047 -0.00046 -1.86448 D75 2.63365 0.00022 0.00000 -0.00369 -0.00369 2.62996 D76 -0.00438 0.00003 0.00000 -0.00131 -0.00131 -0.00569 D77 1.22242 -0.00008 0.00000 -0.00796 -0.00796 1.21446 D78 -1.92541 -0.00009 0.00000 -0.00435 -0.00435 -1.92976 D79 -2.05635 0.00003 0.00000 -0.00689 -0.00689 -2.06323 D80 -0.43763 0.00003 0.00000 -0.01376 -0.01376 -0.45138 D81 2.69773 0.00002 0.00000 -0.01015 -0.01015 2.68758 D82 1.55025 -0.00013 0.00000 -0.00135 -0.00135 1.54890 D83 -3.11422 -0.00013 0.00000 -0.00822 -0.00822 -3.12243 D84 0.02114 -0.00015 0.00000 -0.00461 -0.00461 0.01653 D85 -1.20739 -0.00011 0.00000 0.01146 0.01146 -1.19593 D86 1.93888 -0.00015 0.00000 0.00735 0.00734 1.94622 D87 3.12317 0.00014 0.00000 0.01094 0.01095 3.13412 D88 -0.01375 0.00010 0.00000 0.00683 0.00683 -0.00692 D89 0.45110 -0.00008 0.00000 0.01374 0.01374 0.46484 D90 -2.68582 -0.00011 0.00000 0.00963 0.00962 -2.67620 D91 0.02698 -0.00020 0.00000 -0.00970 -0.00970 0.01728 D92 -3.11093 -0.00022 0.00000 -0.01294 -0.01295 -3.12387 D93 -1.62405 0.00015 0.00000 0.00940 0.00941 -1.61464 D94 -0.02970 0.00021 0.00000 0.00886 0.00886 -0.02084 D95 3.10697 0.00020 0.00000 0.01171 0.01171 3.11868 Item Value Threshold Converged? Maximum Force 0.002255 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.016737 0.001800 NO RMS Displacement 0.003832 0.001200 NO Predicted change in Energy=-2.476615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147847 0.791390 -0.191748 2 6 0 -1.162511 -0.730131 -0.200188 3 6 0 0.162195 -1.339285 0.106320 4 6 0 1.329961 -0.689368 -0.292436 5 6 0 1.343023 0.707006 -0.280375 6 6 0 0.187031 1.370970 0.128411 7 1 0 0.161299 -2.426850 0.285934 8 1 0 -1.943574 -1.110586 0.512849 9 1 0 -1.468478 -1.090740 -1.222500 10 1 0 -1.441093 1.168847 -1.211504 11 1 0 -1.922993 1.179926 0.523401 12 1 0 2.259924 -1.253112 -0.454376 13 1 0 2.283343 1.256126 -0.432049 14 1 0 0.205504 2.454793 0.327986 15 6 0 0.399468 -0.710503 2.169483 16 1 0 1.279331 -1.351852 2.260251 17 6 0 0.397870 0.699676 2.181053 18 1 0 1.275835 1.341090 2.288905 19 6 0 -0.919426 1.128120 2.725439 20 6 0 -0.913232 -1.151630 2.714001 21 8 0 -1.431494 -2.233219 2.939933 22 8 0 -1.446308 2.204542 2.957175 23 8 0 -1.688544 -0.015452 3.022532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521615 0.000000 3 C 2.518894 1.489920 0.000000 4 C 2.888307 2.494512 1.394660 0.000000 5 C 2.493875 2.889550 2.393991 1.396487 0.000000 6 C 1.490071 2.518703 2.710458 2.393406 1.394372 7 H 3.507009 2.206274 1.102298 2.172356 3.396797 8 H 2.178795 1.123933 2.156811 3.397343 3.838563 9 H 2.169716 1.126400 2.118167 2.976135 3.467568 10 H 1.126220 2.169444 3.255444 3.460692 2.971801 11 H 1.123943 2.179502 3.296723 3.839474 3.396553 12 H 3.982695 3.471482 2.173079 1.099483 2.170954 13 H 3.470848 3.984079 3.394888 2.171031 1.099427 14 H 2.206489 3.506305 3.800794 3.396333 2.172283 15 C 3.197699 2.838222 2.169863 2.631978 2.983526 16 H 4.061647 3.521774 2.426432 2.637737 3.270738 17 C 2.833343 3.185820 2.918462 2.986032 2.636664 18 H 3.511416 4.053526 3.631567 3.284663 2.647220 19 C 2.945427 3.474404 3.757363 4.179782 3.785622 20 C 3.503390 2.955046 2.826970 3.779453 4.184674 21 O 4.363042 3.491702 3.371695 4.522977 5.168486 22 O 3.464360 4.319929 4.824248 5.161624 4.528213 23 O 3.357818 3.342664 3.698927 4.533712 4.541094 6 7 8 9 10 6 C 0.000000 7 H 3.801173 0.000000 8 H 3.293233 2.492897 0.000000 9 H 3.259706 2.591667 1.799318 0.000000 10 H 2.118257 4.211772 2.902016 2.259780 0.000000 11 H 2.155160 4.172469 2.290628 2.900117 1.800624 12 H 3.394456 2.515939 4.315696 3.810165 4.487388 13 H 2.172977 4.310787 4.935684 4.495415 3.806125 14 H 1.102200 4.882025 4.167090 4.216281 2.595182 15 C 2.922950 2.559361 2.897300 3.890932 4.283772 16 H 3.626516 2.510686 3.674063 4.443893 5.080129 17 C 2.169891 3.663688 3.397398 4.274695 3.887332 18 H 2.419529 4.410380 4.419240 5.076910 4.434437 19 C 2.833333 4.444881 3.310020 4.561910 3.971564 20 C 3.776157 2.945558 2.430712 3.975933 4.590517 21 O 4.849170 3.101321 2.722731 4.316535 5.367362 22 O 3.371134 5.582985 4.148744 5.322505 4.295414 23 O 3.716972 4.089710 2.750067 4.384629 4.403506 11 12 13 14 15 11 H 0.000000 12 H 4.936852 0.000000 13 H 4.314157 2.509446 0.000000 14 H 2.488769 4.310602 2.516321 0.000000 15 C 3.417182 3.261956 3.766242 3.667129 0.000000 16 H 4.436375 2.887994 3.880473 4.401966 1.092577 17 C 2.892206 3.771752 3.270007 2.559551 1.410228 18 H 3.657250 3.901782 2.902737 2.496227 2.234125 19 C 2.420496 5.088198 4.499316 2.961978 2.330044 20 C 3.354772 4.485290 5.090482 4.466646 1.488044 21 O 4.210790 5.109649 6.111121 5.610658 2.502934 22 O 2.683342 6.109845 5.128024 3.115083 3.539045 23 O 2.780207 5.404728 5.415434 4.117051 2.360208 16 17 18 19 20 16 H 0.000000 17 C 2.234281 0.000000 18 H 2.693097 1.092642 0.000000 19 C 3.346818 1.488351 2.248353 0.000000 20 C 2.247957 2.330312 3.344603 2.279786 0.000000 21 O 2.930418 3.538975 4.530911 3.406878 1.220441 22 O 4.534617 2.503593 2.932950 1.220652 3.406933 23 O 3.342950 2.360639 3.341550 1.409810 1.409681 21 22 23 21 O 0.000000 22 O 4.437819 0.000000 23 O 2.234141 2.234127 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 0.982642 -0.776916 1.428935 2 6 0 0.958759 0.744369 1.449769 3 6 0 1.352854 1.363093 0.152954 4 6 0 2.296317 0.729919 -0.655777 5 6 0 2.314310 -0.666295 -0.676732 6 6 0 1.388656 -1.346839 0.113392 7 1 0 1.180347 2.448324 0.065905 8 1 0 -0.056750 1.108190 1.765365 9 1 0 1.681358 1.114304 2.230649 10 1 0 1.720983 -1.144857 2.195644 11 1 0 -0.019691 -1.181955 1.736379 12 1 0 2.896416 1.304962 -1.375546 13 1 0 2.928158 -1.203996 -1.413486 14 1 0 1.242613 -2.432774 -0.006037 15 6 0 -0.298783 0.711635 -1.094444 16 1 0 0.056666 1.360686 -1.898256 17 6 0 -0.287546 -0.698525 -1.102530 18 1 0 0.072240 -1.332303 -1.916623 19 6 0 -1.415312 -1.146862 -0.240946 20 6 0 -1.437931 1.132804 -0.234658 21 8 0 -1.911307 2.206266 0.101600 22 8 0 -1.864330 -2.231298 0.094273 23 8 0 -2.077630 -0.014827 0.276155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198345 0.8798986 0.6749697 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 470.4756305507 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000063 0.000485 -0.001121 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504078778404E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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 0.000206683 0.000344635 0.000011610 2 6 -0.000067198 -0.000300768 -0.000153778 3 6 -0.000116472 -0.000082343 0.000263539 4 6 0.000042989 -0.000080380 -0.000092488 5 6 0.000169861 -0.000079236 -0.000032807 6 6 -0.000525622 -0.000009653 0.000207776 7 1 -0.000012677 0.000028257 0.000008539 8 1 0.000311854 -0.000147628 0.000348669 9 1 0.000102029 -0.000004496 0.000034650 10 1 -0.000006581 0.000081953 0.000037069 11 1 0.000059399 0.000054419 0.000063632 12 1 0.000003591 -0.000016971 -0.000001057 13 1 0.000036940 0.000012167 0.000003736 14 1 -0.000022175 0.000009915 -0.000025318 15 6 -0.000090646 -0.000117579 -0.000177594 16 1 0.000002020 -0.000013246 0.000011504 17 6 0.000016104 0.000309826 -0.000084472 18 1 -0.000015561 0.000010552 0.000046113 19 6 -0.000144112 0.000044771 -0.000152908 20 6 -0.000162788 0.000205565 -0.000426230 21 8 -0.000102069 -0.000101630 -0.000023385 22 8 0.000140015 -0.000245891 0.000033614 23 8 0.000174415 0.000097761 0.000099587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525622 RMS 0.000153529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377566 RMS 0.000069055 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 13 14 15 18 19 20 22 23 24 25 27 28 29 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05844 0.00176 0.00350 0.00630 0.01364 Eigenvalues --- 0.01650 0.01849 0.02133 0.02641 0.02712 Eigenvalues --- 0.02831 0.02964 0.03502 0.03559 0.03867 Eigenvalues --- 0.04343 0.04592 0.04788 0.05181 0.05510 Eigenvalues --- 0.06456 0.06910 0.07262 0.07350 0.08057 Eigenvalues --- 0.08546 0.08759 0.09233 0.09363 0.10038 Eigenvalues --- 0.11063 0.12252 0.12941 0.14025 0.15732 Eigenvalues --- 0.16016 0.17648 0.19272 0.19923 0.24885 Eigenvalues --- 0.25623 0.26333 0.27536 0.30461 0.31560 Eigenvalues --- 0.35159 0.35605 0.35657 0.36127 0.36155 Eigenvalues --- 0.36187 0.36198 0.36432 0.36643 0.36782 Eigenvalues --- 0.38324 0.38862 0.44326 0.50223 0.50992 Eigenvalues --- 0.62950 0.88576 0.949591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D32 D75 D89 1 0.49766 0.45191 -0.18602 0.17630 -0.17090 D53 D13 D31 D10 D16 1 0.16939 -0.15652 -0.15610 -0.15073 -0.14210 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00369 0.00415 -0.00017 -0.05844 2 R2 0.02571 -0.00875 0.00001 0.00176 3 R3 -0.01615 0.00203 -0.00014 0.00350 4 R4 -0.01394 0.00531 0.00006 0.00630 5 R5 -0.00195 -0.00412 0.00001 0.01364 6 R6 -0.00865 0.00780 0.00002 0.01650 7 R7 -0.01428 0.00129 0.00006 0.01849 8 R8 0.06615 -0.08755 0.00004 0.02133 9 R9 -0.00865 -0.00242 0.00010 0.02641 10 R10 -0.25894 0.45191 0.00000 0.02712 11 R11 -0.04016 0.08895 -0.00008 0.02831 12 R12 -0.00813 0.00319 -0.00004 0.02964 13 R13 0.06511 -0.07893 0.00005 0.03502 14 R14 -0.00813 0.00405 -0.00004 0.03559 15 R15 -0.00864 0.00109 0.00010 0.03867 16 R16 -0.31799 0.49766 -0.00001 0.04343 17 R17 0.21677 -0.02734 -0.00006 0.04592 18 R18 -0.00546 -0.00152 -0.00016 0.04788 19 R19 0.00485 -0.08167 -0.00017 0.05181 20 R20 0.01643 0.02295 0.00014 0.05510 21 R21 -0.00547 -0.00555 -0.00008 0.06456 22 R22 0.01570 0.02524 0.00003 0.06910 23 R23 0.01522 0.01370 -0.00008 0.07262 24 R24 -0.00230 0.02652 0.00000 0.07350 25 R25 0.01516 0.00959 0.00003 0.08057 26 R26 0.00349 0.02056 -0.00007 0.08546 27 A1 -0.01002 0.01357 0.00015 0.08759 28 A2 -0.00038 -0.00512 -0.00015 0.09233 29 A3 -0.00106 0.00236 -0.00017 0.09363 30 A4 -0.00923 0.00552 -0.00013 0.10038 31 A5 0.00954 -0.00582 -0.00003 0.11063 32 A6 0.01235 -0.01220 0.00001 0.12252 33 A7 -0.03626 0.02746 -0.00020 0.12941 34 A8 0.03527 -0.01786 0.00006 0.14025 35 A9 -0.00474 -0.00864 -0.00001 0.15732 36 A10 -0.02318 0.00015 -0.00005 0.16016 37 A11 0.02893 -0.02375 0.00005 0.17648 38 A12 0.00232 0.02228 -0.00004 0.19272 39 A13 -0.03600 0.03372 -0.00002 0.19923 40 A14 -0.00911 0.00322 -0.00001 0.24885 41 A15 0.05567 -0.05480 0.00005 0.25623 42 A16 -0.01918 0.02151 0.00000 0.26333 43 A17 0.10326 -0.06749 0.00002 0.27536 44 A18 0.00194 -0.02438 0.00049 0.30461 45 A19 -0.02659 0.02295 -0.00006 0.31560 46 A20 0.00969 0.00552 0.00000 0.35159 47 A21 0.01913 -0.03249 0.00005 0.35605 48 A22 -0.02854 0.01763 -0.00003 0.35657 49 A23 0.01669 -0.03017 0.00002 0.36127 50 A24 0.01358 0.00854 0.00001 0.36155 51 A25 -0.03858 0.04343 0.00004 0.36187 52 A26 -0.01128 0.00508 0.00001 0.36198 53 A27 0.03812 -0.05771 -0.00006 0.36432 54 A28 -0.01542 0.00939 0.00002 0.36643 55 A29 0.08941 -0.06731 -0.00001 0.36782 56 A30 0.03629 -0.02064 0.00005 0.38324 57 A31 -0.03855 0.06953 0.00028 0.38862 58 A32 0.09227 -0.07549 0.00003 0.44326 59 A33 -0.00660 0.00014 0.00019 0.50223 60 A34 0.08619 -0.07269 0.00000 0.50992 61 A35 -0.05078 0.04329 0.00015 0.62950 62 A36 -0.02346 0.00784 0.00027 0.88576 63 A37 -0.01362 0.02364 -0.00017 0.94959 64 A38 0.02225 -0.02515 0.000001000.00000 65 A39 0.07063 -0.07631 0.000001000.00000 66 A40 0.07455 -0.03970 0.000001000.00000 67 A41 -0.05366 0.05003 0.000001000.00000 68 A42 -0.00457 0.01324 0.000001000.00000 69 A43 -0.02772 0.00997 0.000001000.00000 70 A44 -0.03029 0.01047 0.000001000.00000 71 A45 0.01897 -0.01379 0.000001000.00000 72 A46 0.01132 0.00330 0.000001000.00000 73 A47 -0.08816 0.05265 0.000001000.00000 74 A48 0.01695 -0.04944 0.000001000.00000 75 A49 0.08351 0.02565 0.000001000.00000 76 A50 -0.02833 0.01143 0.000001000.00000 77 A51 0.02268 -0.01723 0.000001000.00000 78 A52 0.00567 0.00575 0.000001000.00000 79 A53 -0.02268 -0.00432 0.000001000.00000 80 D1 0.01166 0.01751 0.000001000.00000 81 D2 -0.01824 0.02410 0.000001000.00000 82 D3 0.00174 0.03589 0.000001000.00000 83 D4 -0.00678 0.02970 0.000001000.00000 84 D5 -0.03668 0.03630 0.000001000.00000 85 D6 -0.01670 0.04809 0.000001000.00000 86 D7 0.00730 0.01336 0.000001000.00000 87 D8 -0.02260 0.01996 0.000001000.00000 88 D9 -0.00262 0.03175 0.000001000.00000 89 D10 0.13410 -0.15073 0.000001000.00000 90 D11 -0.04322 0.00544 0.000001000.00000 91 D12 0.01576 -0.04794 0.000001000.00000 92 D13 0.14716 -0.15652 0.000001000.00000 93 D14 -0.03016 -0.00036 0.000001000.00000 94 D15 0.02882 -0.05373 0.000001000.00000 95 D16 0.13268 -0.14210 0.000001000.00000 96 D17 -0.04463 0.01407 0.000001000.00000 97 D18 0.01435 -0.03931 0.000001000.00000 98 D19 -0.18272 0.13153 0.000001000.00000 99 D20 -0.00706 -0.02906 0.000001000.00000 100 D21 -0.03669 0.02769 0.000001000.00000 101 D22 -0.18431 0.13457 0.000001000.00000 102 D23 -0.00866 -0.02602 0.000001000.00000 103 D24 -0.03829 0.03073 0.000001000.00000 104 D25 -0.19117 0.12132 0.000001000.00000 105 D26 -0.01552 -0.03927 0.000001000.00000 106 D27 -0.04515 0.01748 0.000001000.00000 107 D28 0.04136 0.01010 0.000001000.00000 108 D29 0.00354 0.03262 0.000001000.00000 109 D30 0.02728 0.01704 0.000001000.00000 110 D31 0.21547 -0.15610 0.000001000.00000 111 D32 0.23216 -0.18602 0.000001000.00000 112 D33 0.03364 0.00804 0.000001000.00000 113 D34 0.05033 -0.02187 0.000001000.00000 114 D35 0.09557 -0.05811 0.000001000.00000 115 D36 0.11225 -0.08803 0.000001000.00000 116 D37 0.01900 -0.02355 0.000001000.00000 117 D38 -0.00092 -0.00664 0.000001000.00000 118 D39 0.01669 -0.00989 0.000001000.00000 119 D40 0.01486 -0.01328 0.000001000.00000 120 D41 -0.00506 0.00363 0.000001000.00000 121 D42 0.01255 0.00038 0.000001000.00000 122 D43 0.01440 -0.00692 0.000001000.00000 123 D44 -0.00552 0.00999 0.000001000.00000 124 D45 0.01209 0.00674 0.000001000.00000 125 D46 -0.05473 0.01279 0.000001000.00000 126 D47 -0.04200 -0.01285 0.000001000.00000 127 D48 -0.07042 0.03879 0.000001000.00000 128 D49 -0.05769 0.01316 0.000001000.00000 129 D50 -0.11322 0.13977 0.000001000.00000 130 D51 0.07180 -0.02322 0.000001000.00000 131 D52 -0.02262 0.04038 0.000001000.00000 132 D53 -0.12628 0.16939 0.000001000.00000 133 D54 0.05873 0.00639 0.000001000.00000 134 D55 -0.03568 0.06999 0.000001000.00000 135 D56 0.00244 0.00794 0.000001000.00000 136 D57 -0.02232 0.02590 0.000001000.00000 137 D58 -0.02990 0.01748 0.000001000.00000 138 D59 0.01540 -0.01194 0.000001000.00000 139 D60 -0.00936 0.00601 0.000001000.00000 140 D61 -0.01695 -0.00241 0.000001000.00000 141 D62 0.00954 -0.00620 0.000001000.00000 142 D63 -0.01522 0.01176 0.000001000.00000 143 D64 -0.02281 0.00334 0.000001000.00000 144 D65 -0.06221 0.03278 0.000001000.00000 145 D66 -0.03116 0.02192 0.000001000.00000 146 D67 -0.03418 0.01409 0.000001000.00000 147 D68 -0.01213 0.00695 0.000001000.00000 148 D69 -0.09792 0.10439 0.000001000.00000 149 D70 0.07913 -0.04258 0.000001000.00000 150 D71 0.08033 -0.07213 0.000001000.00000 151 D72 -0.00546 0.02531 0.000001000.00000 152 D73 0.17159 -0.12167 0.000001000.00000 153 D74 -0.10070 0.07886 0.000001000.00000 154 D75 -0.18649 0.17630 0.000001000.00000 155 D76 -0.00944 0.02933 0.000001000.00000 156 D77 -0.04528 -0.01259 0.000001000.00000 157 D78 -0.03773 -0.04098 0.000001000.00000 158 D79 -0.13500 0.13525 0.000001000.00000 159 D80 -0.20114 0.11879 0.000001000.00000 160 D81 -0.19359 0.09040 0.000001000.00000 161 D82 0.04362 -0.01758 0.000001000.00000 162 D83 -0.02253 -0.03403 0.000001000.00000 163 D84 -0.01498 -0.06242 0.000001000.00000 164 D85 0.08525 -0.05899 0.000001000.00000 165 D86 0.08367 -0.02638 0.000001000.00000 166 D87 0.03268 -0.01984 0.000001000.00000 167 D88 0.03110 0.01278 0.000001000.00000 168 D89 0.20750 -0.17090 0.000001000.00000 169 D90 0.20592 -0.13828 0.000001000.00000 170 D91 -0.04070 -0.05201 0.000001000.00000 171 D92 -0.04193 -0.02627 0.000001000.00000 172 D93 0.10017 0.00532 0.000001000.00000 173 D94 0.03466 0.07059 0.000001000.00000 174 D95 0.04056 0.04818 0.000001000.00000 RFO step: Lambda0=4.803625243D-07 Lambda=-1.23125938D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00378426 RMS(Int)= 0.00000848 Iteration 2 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87544 0.00038 0.00000 0.00238 0.00238 2.87782 R2 2.81583 -0.00030 0.00000 -0.00169 -0.00169 2.81414 R3 2.12825 0.00000 0.00000 -0.00008 -0.00008 2.12817 R4 2.12395 0.00002 0.00000 0.00017 0.00017 2.12412 R5 2.81554 -0.00012 0.00000 -0.00049 -0.00048 2.81506 R6 2.12393 -0.00005 0.00000 0.00009 0.00009 2.12402 R7 2.12859 -0.00006 0.00000 -0.00012 -0.00012 2.12847 R8 2.63552 0.00006 0.00000 -0.00024 -0.00023 2.63529 R9 2.08304 -0.00003 0.00000 -0.00017 -0.00017 2.08287 R10 4.10045 -0.00018 0.00000 -0.00023 -0.00024 4.10021 R11 2.63898 0.00011 0.00000 0.00061 0.00061 2.63959 R12 2.07772 0.00001 0.00000 0.00001 0.00001 2.07773 R13 2.63498 0.00028 0.00000 0.00084 0.00084 2.63582 R14 2.07762 0.00004 0.00000 0.00013 0.00013 2.07774 R15 2.08286 0.00000 0.00000 -0.00006 -0.00006 2.08279 R16 4.10050 -0.00016 0.00000 -0.00048 -0.00048 4.10002 R17 4.59338 -0.00038 0.00000 -0.01383 -0.01383 4.57955 R18 2.06467 0.00001 0.00000 0.00010 0.00010 2.06477 R19 2.66494 0.00015 0.00000 0.00055 0.00055 2.66549 R20 2.81199 -0.00004 0.00000 0.00029 0.00029 2.81228 R21 2.06479 0.00000 0.00000 -0.00004 -0.00004 2.06475 R22 2.81258 -0.00013 0.00000 -0.00040 -0.00040 2.81218 R23 2.30670 -0.00027 0.00000 -0.00029 -0.00029 2.30641 R24 2.66415 -0.00012 0.00000 -0.00020 -0.00020 2.66395 R25 2.30630 0.00013 0.00000 0.00043 0.00043 2.30673 R26 2.66391 -0.00004 0.00000 0.00032 0.00032 2.66423 A1 1.98096 -0.00001 0.00000 0.00032 0.00032 1.98129 A2 1.90456 0.00005 0.00000 0.00127 0.00128 1.90584 A3 1.92043 0.00005 0.00000 0.00021 0.00021 1.92064 A4 1.87282 -0.00003 0.00000 -0.00098 -0.00098 1.87184 A5 1.92481 -0.00006 0.00000 -0.00125 -0.00125 1.92356 A6 1.85532 0.00000 0.00000 0.00044 0.00043 1.85576 A7 1.98135 0.00002 0.00000 -0.00010 -0.00010 1.98125 A8 1.91948 -0.00002 0.00000 -0.00083 -0.00084 1.91864 A9 1.90474 0.00005 0.00000 0.00142 0.00143 1.90617 A10 1.92727 -0.00004 0.00000 -0.00095 -0.00095 1.92632 A11 1.87269 -0.00004 0.00000 0.00028 0.00028 1.87297 A12 1.85319 0.00004 0.00000 0.00028 0.00028 1.85347 A13 2.08877 -0.00001 0.00000 0.00020 0.00020 2.08897 A14 2.02215 0.00000 0.00000 0.00037 0.00037 2.02252 A15 1.74604 -0.00003 0.00000 -0.00183 -0.00184 1.74421 A16 2.10255 0.00000 0.00000 0.00025 0.00024 2.10279 A17 1.61607 0.00001 0.00000 0.00052 0.00052 1.61659 A18 1.70224 0.00002 0.00000 -0.00079 -0.00079 1.70145 A19 2.06159 -0.00002 0.00000 0.00045 0.00045 2.06204 A20 2.10760 0.00000 0.00000 -0.00038 -0.00038 2.10722 A21 2.10140 0.00002 0.00000 -0.00002 -0.00002 2.10138 A22 2.06112 0.00000 0.00000 0.00007 0.00007 2.06119 A23 2.10160 -0.00001 0.00000 0.00016 0.00016 2.10176 A24 2.10793 0.00000 0.00000 -0.00007 -0.00007 2.10787 A25 2.08805 -0.00001 0.00000 -0.00039 -0.00039 2.08765 A26 2.02238 -0.00002 0.00000 -0.00007 -0.00007 2.02231 A27 1.74159 0.00003 0.00000 0.00229 0.00228 1.74387 A28 2.10299 0.00003 0.00000 0.00119 0.00119 2.10418 A29 1.62028 -0.00003 0.00000 -0.00237 -0.00237 1.61791 A30 1.70247 0.00001 0.00000 -0.00167 -0.00167 1.70080 A31 1.86047 0.00004 0.00000 0.00407 0.00407 1.86454 A32 1.56775 -0.00003 0.00000 -0.00075 -0.00075 1.56700 A33 1.87281 0.00006 0.00000 0.00031 0.00030 1.87311 A34 1.73713 -0.00001 0.00000 0.00190 0.00190 1.73903 A35 2.19841 0.00001 0.00000 0.00005 0.00005 2.19846 A36 2.10134 0.00001 0.00000 -0.00060 -0.00060 2.10073 A37 1.86757 -0.00003 0.00000 -0.00010 -0.00010 1.86747 A38 1.87728 -0.00001 0.00000 0.00022 0.00021 1.87749 A39 1.56064 0.00004 0.00000 0.00122 0.00122 1.56186 A40 1.74259 -0.00001 0.00000 -0.00412 -0.00412 1.73847 A41 2.19803 0.00001 0.00000 0.00008 0.00008 2.19811 A42 1.86697 -0.00003 0.00000 0.00007 0.00007 1.86704 A43 2.10144 0.00001 0.00000 0.00103 0.00104 2.10247 A44 2.35367 -0.00001 0.00000 -0.00017 -0.00017 2.35351 A45 1.90331 0.00004 0.00000 0.00014 0.00013 1.90344 A46 2.02620 -0.00003 0.00000 0.00003 0.00004 2.02623 A47 1.60837 0.00000 0.00000 0.00013 0.00013 1.60849 A48 1.57340 -0.00004 0.00000 -0.00611 -0.00611 1.56729 A49 1.52223 0.00008 0.00000 0.00854 0.00854 1.53077 A50 2.35332 0.00002 0.00000 0.00004 0.00003 2.35336 A51 1.90323 -0.00002 0.00000 -0.00019 -0.00020 1.90303 A52 2.02663 0.00000 0.00000 0.00016 0.00017 2.02680 A53 1.88347 0.00004 0.00000 0.00023 0.00022 1.88369 D1 -0.00524 0.00001 0.00000 -0.00173 -0.00173 -0.00697 D2 2.16382 -0.00004 0.00000 -0.00369 -0.00369 2.16012 D3 -2.09302 0.00002 0.00000 -0.00301 -0.00301 -2.09603 D4 2.08232 0.00001 0.00000 -0.00187 -0.00187 2.08045 D5 -2.03181 -0.00004 0.00000 -0.00384 -0.00384 -2.03565 D6 -0.00546 0.00002 0.00000 -0.00315 -0.00315 -0.00861 D7 -2.17152 0.00006 0.00000 -0.00049 -0.00049 -2.17200 D8 -0.00246 0.00001 0.00000 -0.00245 -0.00245 -0.00491 D9 2.02389 0.00007 0.00000 -0.00177 -0.00177 2.02212 D10 0.57947 -0.00001 0.00000 0.00086 0.00087 0.58033 D11 -2.95249 -0.00001 0.00000 0.00309 0.00309 -2.94939 D12 -1.14783 0.00001 0.00000 0.00238 0.00239 -1.14545 D13 -1.52609 -0.00005 0.00000 -0.00026 -0.00026 -1.52635 D14 1.22514 -0.00005 0.00000 0.00197 0.00197 1.22710 D15 3.02979 -0.00003 0.00000 0.00126 0.00126 3.03105 D16 2.74336 0.00000 0.00000 0.00042 0.00042 2.74378 D17 -0.78859 0.00000 0.00000 0.00265 0.00264 -0.78595 D18 1.01606 0.00002 0.00000 0.00194 0.00194 1.01800 D19 -0.57142 -0.00004 0.00000 0.00201 0.00201 -0.56942 D20 2.96051 -0.00004 0.00000 -0.00023 -0.00023 2.96028 D21 1.15379 -0.00005 0.00000 0.00156 0.00156 1.15536 D22 -2.73626 0.00000 0.00000 0.00391 0.00392 -2.73234 D23 0.79568 0.00000 0.00000 0.00168 0.00168 0.79736 D24 -1.01104 -0.00001 0.00000 0.00347 0.00347 -1.00757 D25 1.53452 0.00000 0.00000 0.00392 0.00393 1.53845 D26 -1.21672 0.00000 0.00000 0.00169 0.00169 -1.21504 D27 -3.02344 -0.00001 0.00000 0.00348 0.00348 -3.01996 D28 -1.47091 0.00006 0.00000 0.00360 0.00361 -1.46730 D29 0.72913 0.00004 0.00000 0.00219 0.00219 0.73132 D30 2.75375 -0.00001 0.00000 0.00219 0.00219 2.75594 D31 0.60078 0.00001 0.00000 -0.00138 -0.00138 0.59940 D32 -2.71000 0.00000 0.00000 -0.00100 -0.00101 -2.71101 D33 -2.94933 0.00001 0.00000 0.00099 0.00099 -2.94834 D34 0.02307 -0.00001 0.00000 0.00136 0.00136 0.02443 D35 -1.19870 0.00004 0.00000 0.00041 0.00042 -1.19828 D36 1.77370 0.00002 0.00000 0.00079 0.00079 1.77449 D37 2.99165 0.00001 0.00000 -0.00613 -0.00613 2.98551 D38 -1.05949 0.00002 0.00000 -0.00631 -0.00630 -1.06579 D39 0.88267 0.00000 0.00000 -0.00556 -0.00556 0.87712 D40 -1.18398 0.00000 0.00000 -0.00610 -0.00610 -1.19007 D41 1.04808 0.00001 0.00000 -0.00627 -0.00627 1.04181 D42 2.99024 -0.00001 0.00000 -0.00552 -0.00552 2.98472 D43 0.93130 0.00000 0.00000 -0.00586 -0.00586 0.92544 D44 -3.11984 0.00002 0.00000 -0.00603 -0.00603 -3.12587 D45 -1.17767 0.00000 0.00000 -0.00528 -0.00528 -1.18296 D46 -0.00115 -0.00001 0.00000 0.00050 0.00050 -0.00065 D47 2.97235 -0.00002 0.00000 0.00159 0.00158 2.97393 D48 -2.97417 0.00001 0.00000 0.00016 0.00017 -2.97401 D49 -0.00067 0.00000 0.00000 0.00125 0.00125 0.00058 D50 -0.60189 -0.00001 0.00000 -0.00029 -0.00029 -0.60218 D51 2.94831 -0.00001 0.00000 -0.00232 -0.00232 2.94599 D52 1.19478 0.00000 0.00000 0.00089 0.00089 1.19567 D53 2.70843 -0.00001 0.00000 -0.00140 -0.00140 2.70703 D54 -0.02456 0.00000 0.00000 -0.00343 -0.00343 -0.02798 D55 -1.77808 0.00001 0.00000 -0.00022 -0.00022 -1.77830 D56 1.08223 -0.00001 0.00000 -0.00694 -0.00694 1.07530 D57 -2.97105 0.00001 0.00000 -0.00632 -0.00632 -2.97737 D58 -0.86284 0.00003 0.00000 -0.00541 -0.00540 -0.86824 D59 -1.02485 0.00000 0.00000 -0.00636 -0.00635 -1.03120 D60 1.20505 0.00003 0.00000 -0.00574 -0.00573 1.19932 D61 -2.96993 0.00004 0.00000 -0.00482 -0.00482 -2.97474 D62 -3.14138 -0.00003 0.00000 -0.00690 -0.00690 3.13491 D63 -0.91147 0.00000 0.00000 -0.00628 -0.00629 -0.91776 D64 1.19673 0.00002 0.00000 -0.00537 -0.00537 1.19136 D65 -0.05379 -0.00004 0.00000 -0.00496 -0.00496 -0.05875 D66 -2.40796 -0.00005 0.00000 -0.00466 -0.00467 -2.41263 D67 1.84816 -0.00005 0.00000 -0.00496 -0.00495 1.84320 D68 -0.01341 0.00004 0.00000 0.00727 0.00727 -0.00614 D69 -1.80216 -0.00001 0.00000 0.00543 0.00543 -1.79673 D70 1.84538 0.00001 0.00000 0.00274 0.00274 1.84812 D71 1.78133 0.00005 0.00000 0.00654 0.00654 1.78786 D72 -0.00743 -0.00001 0.00000 0.00471 0.00471 -0.00272 D73 -2.64307 0.00002 0.00000 0.00202 0.00202 -2.64106 D74 -1.86448 0.00004 0.00000 0.00504 0.00504 -1.85943 D75 2.62996 -0.00001 0.00000 0.00321 0.00321 2.63317 D76 -0.00569 0.00001 0.00000 0.00052 0.00052 -0.00517 D77 1.21446 -0.00005 0.00000 -0.00506 -0.00506 1.20940 D78 -1.92976 -0.00008 0.00000 -0.00565 -0.00564 -1.93540 D79 -2.06323 0.00005 0.00000 0.00330 0.00331 -2.05993 D80 -0.45138 -0.00001 0.00000 -0.00519 -0.00519 -0.45657 D81 2.68758 -0.00004 0.00000 -0.00578 -0.00577 2.68181 D82 1.54890 0.00005 0.00000 0.00449 0.00449 1.55339 D83 -3.12243 0.00000 0.00000 -0.00401 -0.00401 -3.12644 D84 0.01653 -0.00003 0.00000 -0.00459 -0.00459 0.01194 D85 -1.19593 -0.00007 0.00000 0.00118 0.00118 -1.19475 D86 1.94622 -0.00001 0.00000 0.00233 0.00232 1.94854 D87 3.13412 -0.00004 0.00000 0.00256 0.00257 3.13668 D88 -0.00692 0.00001 0.00000 0.00371 0.00371 -0.00321 D89 0.46484 -0.00002 0.00000 0.00036 0.00036 0.46520 D90 -2.67620 0.00003 0.00000 0.00151 0.00151 -2.67469 D91 0.01728 -0.00003 0.00000 -0.00658 -0.00658 0.01070 D92 -3.12387 0.00001 0.00000 -0.00567 -0.00568 -3.12955 D93 -1.61464 0.00001 0.00000 0.00382 0.00383 -1.61081 D94 -0.02084 0.00004 0.00000 0.00691 0.00691 -0.01393 D95 3.11868 0.00002 0.00000 0.00645 0.00645 3.12513 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.018258 0.001800 NO RMS Displacement 0.003783 0.001200 NO Predicted change in Energy=-5.931709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148916 0.789526 -0.191458 2 6 0 -1.161156 -0.733273 -0.200296 3 6 0 0.164611 -1.340139 0.104919 4 6 0 1.331046 -0.687212 -0.292377 5 6 0 1.341438 0.709497 -0.279301 6 6 0 0.183762 1.371250 0.129814 7 1 0 0.166082 -2.427612 0.284542 8 1 0 -1.939872 -1.114319 0.515065 9 1 0 -1.468538 -1.095597 -1.221507 10 1 0 -1.441546 1.168109 -1.210930 11 1 0 -1.924442 1.176889 0.524058 12 1 0 2.262164 -1.249046 -0.454358 13 1 0 2.280543 1.260720 -0.431366 14 1 0 0.199427 2.454496 0.332554 15 6 0 0.397461 -0.712424 2.168779 16 1 0 1.274901 -1.356901 2.261439 17 6 0 0.400681 0.698037 2.180927 18 1 0 1.280990 1.336480 2.287049 19 6 0 -0.915162 1.130802 2.724830 20 6 0 -0.917435 -1.149181 2.711939 21 8 0 -1.441156 -2.229237 2.933817 22 8 0 -1.438995 2.208961 2.954597 23 8 0 -1.686601 -0.010068 3.025764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522874 0.000000 3 C 2.519656 1.489664 0.000000 4 C 2.888106 2.494328 1.394536 0.000000 5 C 2.493188 2.889775 2.394484 1.396809 0.000000 6 C 1.489177 2.519284 2.711571 2.394112 1.394815 7 H 3.507959 2.206222 1.102209 2.172319 3.397180 8 H 2.179315 1.123983 2.155937 3.396070 3.837228 9 H 2.171831 1.126336 2.118108 2.977874 3.470171 10 H 1.126179 2.171463 3.256148 3.460234 2.970397 11 H 1.124035 2.180829 3.297764 3.839224 3.395558 12 H 3.982506 3.471265 2.172744 1.099488 2.171237 13 H 3.469981 3.984305 3.395473 2.171474 1.099494 14 H 2.205616 3.506706 3.801616 3.397269 2.173380 15 C 3.196538 2.835884 2.169739 2.632396 2.984301 16 H 4.061864 3.519009 2.425614 2.640759 3.275635 17 C 2.835107 3.187194 2.918853 2.983577 2.633986 18 H 3.513773 4.053990 3.629364 3.278914 2.642521 19 C 2.945479 3.477305 3.759706 4.177818 3.780813 20 C 3.498841 2.951863 2.829106 3.780873 4.183863 21 O 4.354961 3.484103 3.372187 4.524519 5.167506 22 O 3.463611 4.322880 4.825798 5.157886 4.520763 23 O 3.358418 3.347623 3.705052 4.535943 4.539851 6 7 8 9 10 6 C 0.000000 7 H 3.802053 0.000000 8 H 3.291853 2.492574 0.000000 9 H 3.262131 2.591222 1.799497 0.000000 10 H 2.116715 4.213088 2.904628 2.263892 0.000000 11 H 2.153538 4.173738 2.291278 2.901558 1.800957 12 H 3.395138 2.515661 4.314515 3.811850 4.486926 13 H 2.173391 4.311295 4.934414 4.498018 3.803977 14 H 1.102167 4.882459 4.164896 4.219050 2.594210 15 C 2.923140 2.558468 2.891265 3.888807 4.282614 16 H 3.630044 2.506795 3.666529 4.441357 5.080561 17 C 2.169640 3.663468 3.396751 4.276408 3.888375 18 H 2.420492 4.406976 4.418177 5.077880 4.435809 19 C 2.828349 4.448191 3.312651 4.564718 3.970979 20 C 3.772609 2.949687 2.423396 3.972226 4.586221 21 O 4.844203 3.105032 2.709635 4.307274 5.359187 22 O 3.363703 5.585989 4.152876 5.325488 4.293599 23 O 3.713869 4.097713 2.754473 4.389218 4.404284 11 12 13 14 15 11 H 0.000000 12 H 4.936611 0.000000 13 H 4.312976 2.509939 0.000000 14 H 2.485915 4.311652 2.517880 0.000000 15 C 3.415530 3.262810 3.768295 3.666105 0.000000 16 H 4.435581 2.891690 3.887731 4.404996 1.092628 17 C 2.894945 3.768419 3.267196 2.557760 1.410517 18 H 3.661748 3.893964 2.897348 2.497957 2.234416 19 C 2.421604 5.085893 4.493437 2.952534 2.330162 20 C 3.348356 4.488347 5.090683 4.460420 1.488197 21 O 4.200262 5.114204 6.111898 5.603163 2.503301 22 O 2.684837 6.105519 5.118483 3.101584 3.539007 23 O 2.779202 5.407315 5.413398 4.109082 2.360305 16 17 18 19 20 16 H 0.000000 17 C 2.234617 0.000000 18 H 2.693509 1.092618 0.000000 19 C 3.346606 1.488139 2.248786 0.000000 20 C 2.247762 2.330583 3.345461 2.280021 0.000000 21 O 2.930875 3.539511 4.532408 3.407375 1.220670 22 O 4.534432 2.503170 2.933456 1.220500 3.407055 23 O 3.341952 2.360489 3.341479 1.409703 1.409852 21 22 23 21 O 0.000000 22 O 4.438247 0.000000 23 O 2.234593 2.233934 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 0.979293 -0.770122 1.432946 2 6 0 0.959953 0.752576 1.445686 3 6 0 1.357453 1.362975 0.146261 4 6 0 2.298088 0.721620 -0.659096 5 6 0 2.311116 -0.675063 -0.672570 6 6 0 1.382649 -1.348364 0.121234 7 1 0 1.188309 2.448101 0.052682 8 1 0 -0.055789 1.120256 1.756198 9 1 0 1.681288 1.125955 2.226005 10 1 0 1.716689 -1.137519 2.200765 11 1 0 -0.024482 -1.170763 1.741780 12 1 0 2.900244 1.290643 -1.381934 13 1 0 2.923940 -1.219072 -1.405637 14 1 0 1.230353 -2.433963 0.006992 15 6 0 -0.297832 0.710734 -1.095665 16 1 0 0.056311 1.358898 -1.900838 17 6 0 -0.287435 -0.699728 -1.102459 18 1 0 0.074051 -1.334515 -1.914978 19 6 0 -1.415208 -1.146637 -0.240508 20 6 0 -1.436356 1.133280 -0.235463 21 8 0 -1.906980 2.207520 0.102997 22 8 0 -1.863232 -2.230508 0.097308 23 8 0 -2.079942 -0.013967 0.271789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195576 0.8806307 0.6752657 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 470.5104150291 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001482 0.000129 0.000667 Ang= 0.19 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) = -0.504111139697E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283862 -0.000531899 -0.000032883 2 6 -0.000258669 0.000505331 -0.000100538 3 6 -0.000048515 0.000128241 0.000419797 4 6 0.000127484 0.000314746 -0.000202741 5 6 -0.000100621 -0.000159311 -0.000071521 6 6 0.000552652 -0.000297317 0.000267250 7 1 -0.000022770 -0.000035656 -0.000052336 8 1 0.000203172 -0.000126700 0.000199496 9 1 0.000098276 0.000189035 0.000038821 10 1 -0.000118372 -0.000114185 0.000004893 11 1 -0.000037970 -0.000101890 -0.000020452 12 1 0.000021636 0.000025273 -0.000008124 13 1 -0.000009030 -0.000045366 0.000075810 14 1 0.000087112 0.000059173 -0.000133094 15 6 -0.000093751 0.000085450 -0.000098695 16 1 -0.000006014 0.000031517 -0.000018616 17 6 -0.000118636 -0.000084008 -0.000249826 18 1 -0.000045170 0.000003550 0.000116694 19 6 0.000118251 -0.000205631 0.000149488 20 6 -0.000166096 0.000023683 -0.000086627 21 8 0.000105940 0.000398410 -0.000076941 22 8 -0.000049367 0.000107532 0.000094794 23 8 0.000044322 -0.000169980 -0.000214649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552652 RMS 0.000182435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677767 RMS 0.000094957 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 13 14 15 18 19 20 22 23 24 25 27 28 29 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05984 0.00013 0.00310 0.00745 0.01387 Eigenvalues --- 0.01641 0.01845 0.02116 0.02500 0.02717 Eigenvalues --- 0.02810 0.02966 0.03495 0.03552 0.03828 Eigenvalues --- 0.04344 0.04583 0.04692 0.05111 0.05475 Eigenvalues --- 0.06459 0.06906 0.07253 0.07358 0.08056 Eigenvalues --- 0.08544 0.08804 0.09206 0.09329 0.10024 Eigenvalues --- 0.11084 0.12246 0.12916 0.14015 0.15734 Eigenvalues --- 0.16013 0.17643 0.19267 0.19945 0.24888 Eigenvalues --- 0.25654 0.26329 0.27533 0.30774 0.31585 Eigenvalues --- 0.35160 0.35604 0.35655 0.36127 0.36156 Eigenvalues --- 0.36188 0.36198 0.36426 0.36644 0.36781 Eigenvalues --- 0.38336 0.38920 0.44341 0.50385 0.51127 Eigenvalues --- 0.63266 0.88653 0.950741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R10 D32 D89 D75 1 0.49654 0.45325 -0.18408 -0.17257 0.17022 D53 D31 D13 D10 D50 1 0.16883 -0.15727 -0.15651 -0.14922 0.14173 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00346 0.01245 -0.00021 -0.05984 2 R2 0.02587 -0.01659 -0.00011 0.00013 3 R3 -0.01614 0.00201 0.00000 0.00310 4 R4 -0.01395 0.00531 -0.00006 0.00745 5 R5 -0.00203 -0.00604 -0.00008 0.01387 6 R6 -0.00871 0.00791 0.00002 0.01641 7 R7 -0.01427 0.00257 0.00000 0.01845 8 R8 0.06623 -0.08958 -0.00001 0.02116 9 R9 -0.00864 -0.00284 0.00010 0.02500 10 R10 -0.25893 0.45325 0.00010 0.02717 11 R11 -0.04020 0.09258 -0.00006 0.02810 12 R12 -0.00813 0.00299 0.00002 0.02966 13 R13 0.06496 -0.07659 0.00000 0.03495 14 R14 -0.00813 0.00450 -0.00008 0.03552 15 R15 -0.00863 0.00052 0.00007 0.03828 16 R16 -0.31793 0.49654 -0.00003 0.04344 17 R17 0.21787 -0.01532 0.00004 0.04583 18 R18 -0.00547 -0.00168 -0.00016 0.04692 19 R19 0.00479 -0.08103 -0.00018 0.05111 20 R20 0.01647 0.02241 0.00010 0.05475 21 R21 -0.00547 -0.00546 0.00001 0.06459 22 R22 0.01573 0.02349 0.00004 0.06906 23 R23 0.01524 0.01179 0.00005 0.07253 24 R24 -0.00223 0.02556 0.00006 0.07358 25 R25 0.01513 0.01123 -0.00004 0.08056 26 R26 0.00350 0.02162 -0.00016 0.08544 27 A1 -0.01003 0.01363 -0.00016 0.08804 28 A2 -0.00045 -0.00222 -0.00005 0.09206 29 A3 -0.00111 0.00454 -0.00015 0.09329 30 A4 -0.00916 0.00236 -0.00002 0.10024 31 A5 0.00963 -0.00842 0.00019 0.11084 32 A6 0.01232 -0.01160 -0.00007 0.12246 33 A7 -0.03626 0.02841 -0.00002 0.12916 34 A8 0.03535 -0.01640 -0.00001 0.14015 35 A9 -0.00483 -0.00659 0.00000 0.15734 36 A10 -0.02323 -0.00024 -0.00005 0.16013 37 A11 0.02895 -0.02477 0.00009 0.17643 38 A12 0.00232 0.01893 0.00000 0.19267 39 A13 -0.03581 0.03325 -0.00004 0.19945 40 A14 -0.00901 0.00278 -0.00008 0.24888 41 A15 0.05570 -0.05254 -0.00019 0.25654 42 A16 -0.01912 0.02149 0.00003 0.26329 43 A17 0.10327 -0.07262 -0.00007 0.27533 44 A18 0.00196 -0.01982 -0.00073 0.30774 45 A19 -0.02656 0.02302 0.00026 0.31585 46 A20 0.00969 0.00503 0.00001 0.35160 47 A21 0.01909 -0.03161 0.00007 0.35604 48 A22 -0.02863 0.01895 -0.00008 0.35655 49 A23 0.01673 -0.03060 0.00005 0.36127 50 A24 0.01360 0.00805 -0.00003 0.36156 51 A25 -0.03849 0.04286 -0.00005 0.36188 52 A26 -0.01126 0.00418 -0.00003 0.36198 53 A27 0.03794 -0.05963 -0.00004 0.36426 54 A28 -0.01522 0.01040 0.00000 0.36644 55 A29 0.08956 -0.06683 -0.00005 0.36781 56 A30 0.03639 -0.01877 -0.00015 0.38336 57 A31 -0.03895 0.06805 -0.00017 0.38920 58 A32 0.09223 -0.07420 -0.00018 0.44341 59 A33 -0.00659 0.00013 -0.00004 0.50385 60 A34 0.08615 -0.07825 0.00046 0.51127 61 A35 -0.05075 0.04335 -0.00027 0.63266 62 A36 -0.02347 0.00919 -0.00042 0.88653 63 A37 -0.01384 0.02436 -0.00019 0.95074 64 A38 0.02230 -0.02370 0.000001000.00000 65 A39 0.07055 -0.08129 0.000001000.00000 66 A40 0.07475 -0.03409 0.000001000.00000 67 A41 -0.05363 0.05034 0.000001000.00000 68 A42 -0.00442 0.01254 0.000001000.00000 69 A43 -0.02753 0.00937 0.000001000.00000 70 A44 -0.03021 0.01018 0.000001000.00000 71 A45 0.01884 -0.01308 0.000001000.00000 72 A46 0.01137 0.00286 0.000001000.00000 73 A47 -0.08829 0.05155 0.000001000.00000 74 A48 0.01735 -0.03025 0.000001000.00000 75 A49 0.08283 0.00448 0.000001000.00000 76 A50 -0.02851 0.01141 0.000001000.00000 77 A51 0.02279 -0.01862 0.000001000.00000 78 A52 0.00573 0.00713 0.000001000.00000 79 A53 -0.02289 -0.00431 0.000001000.00000 80 D1 0.01184 0.01246 0.000001000.00000 81 D2 -0.01801 0.02033 0.000001000.00000 82 D3 0.00202 0.03006 0.000001000.00000 83 D4 -0.00658 0.02273 0.000001000.00000 84 D5 -0.03643 0.03059 0.000001000.00000 85 D6 -0.01640 0.04033 0.000001000.00000 86 D7 0.00740 0.01002 0.000001000.00000 87 D8 -0.02245 0.01788 0.000001000.00000 88 D9 -0.00242 0.02762 0.000001000.00000 89 D10 0.13401 -0.14922 0.000001000.00000 90 D11 -0.04336 0.00677 0.000001000.00000 91 D12 0.01565 -0.04579 0.000001000.00000 92 D13 0.14710 -0.15651 0.000001000.00000 93 D14 -0.03027 -0.00052 0.000001000.00000 94 D15 0.02874 -0.05307 0.000001000.00000 95 D16 0.13259 -0.13971 0.000001000.00000 96 D17 -0.04478 0.01628 0.000001000.00000 97 D18 0.01423 -0.03627 0.000001000.00000 98 D19 -0.18289 0.13618 0.000001000.00000 99 D20 -0.00705 -0.02290 0.000001000.00000 100 D21 -0.03675 0.02748 0.000001000.00000 101 D22 -0.18465 0.13695 0.000001000.00000 102 D23 -0.00881 -0.02213 0.000001000.00000 103 D24 -0.03851 0.02825 0.000001000.00000 104 D25 -0.19147 0.12843 0.000001000.00000 105 D26 -0.01563 -0.03064 0.000001000.00000 106 D27 -0.04533 0.01973 0.000001000.00000 107 D28 0.04127 -0.00038 0.000001000.00000 108 D29 0.00351 0.02413 0.000001000.00000 109 D30 0.02723 0.00528 0.000001000.00000 110 D31 0.21557 -0.15727 0.000001000.00000 111 D32 0.23223 -0.18408 0.000001000.00000 112 D33 0.03356 0.00521 0.000001000.00000 113 D34 0.05022 -0.02161 0.000001000.00000 114 D35 0.09556 -0.05874 0.000001000.00000 115 D36 0.11222 -0.08555 0.000001000.00000 116 D37 0.01951 -0.00748 0.000001000.00000 117 D38 -0.00039 0.01001 0.000001000.00000 118 D39 0.01706 0.00523 0.000001000.00000 119 D40 0.01537 0.00162 0.000001000.00000 120 D41 -0.00454 0.01911 0.000001000.00000 121 D42 0.01291 0.01433 0.000001000.00000 122 D43 0.01491 0.00766 0.000001000.00000 123 D44 -0.00500 0.02516 0.000001000.00000 124 D45 0.01245 0.02038 0.000001000.00000 125 D46 -0.05471 0.00989 0.000001000.00000 126 D47 -0.04208 -0.01327 0.000001000.00000 127 D48 -0.07039 0.03296 0.000001000.00000 128 D49 -0.05775 0.00980 0.000001000.00000 129 D50 -0.11320 0.14173 0.000001000.00000 130 D51 0.07206 -0.02077 0.000001000.00000 131 D52 -0.02273 0.04030 0.000001000.00000 132 D53 -0.12618 0.16883 0.000001000.00000 133 D54 0.05908 0.00633 0.000001000.00000 134 D55 -0.03571 0.06739 0.000001000.00000 135 D56 0.00293 0.02292 0.000001000.00000 136 D57 -0.02170 0.03945 0.000001000.00000 137 D58 -0.02942 0.03031 0.000001000.00000 138 D59 0.01575 0.00379 0.000001000.00000 139 D60 -0.00888 0.02033 0.000001000.00000 140 D61 -0.01660 0.01118 0.000001000.00000 141 D62 0.01006 0.00788 0.000001000.00000 142 D63 -0.01457 0.02442 0.000001000.00000 143 D64 -0.02228 0.01527 0.000001000.00000 144 D65 -0.06156 0.04903 0.000001000.00000 145 D66 -0.03101 0.03743 0.000001000.00000 146 D67 -0.03399 0.02900 0.000001000.00000 147 D68 -0.01249 -0.01036 0.000001000.00000 148 D69 -0.09821 0.09235 0.000001000.00000 149 D70 0.07900 -0.05322 0.000001000.00000 150 D71 0.07995 -0.08772 0.000001000.00000 151 D72 -0.00576 0.01498 0.000001000.00000 152 D73 0.17144 -0.13059 0.000001000.00000 153 D74 -0.10094 0.06751 0.000001000.00000 154 D75 -0.18666 0.17022 0.000001000.00000 155 D76 -0.00945 0.02464 0.000001000.00000 156 D77 -0.04498 0.00235 0.000001000.00000 157 D78 -0.03744 -0.02906 0.000001000.00000 158 D79 -0.13523 0.12577 0.000001000.00000 159 D80 -0.20067 0.13521 0.000001000.00000 160 D81 -0.19314 0.10381 0.000001000.00000 161 D82 0.04319 -0.03054 0.000001000.00000 162 D83 -0.02225 -0.02110 0.000001000.00000 163 D84 -0.01471 -0.05250 0.000001000.00000 164 D85 0.08508 -0.05799 0.000001000.00000 165 D86 0.08344 -0.02473 0.000001000.00000 166 D87 0.03250 -0.02248 0.000001000.00000 167 D88 0.03085 0.01078 0.000001000.00000 168 D89 0.20758 -0.17257 0.000001000.00000 169 D90 0.20593 -0.13932 0.000001000.00000 170 D91 -0.04020 -0.04375 0.000001000.00000 171 D92 -0.04145 -0.01751 0.000001000.00000 172 D93 0.09981 0.00270 0.000001000.00000 173 D94 0.03417 0.05937 0.000001000.00000 174 D95 0.04004 0.03459 0.000001000.00000 RFO step: Lambda0=7.164326643D-07 Lambda=-7.17190761D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05930026 RMS(Int)= 0.00167729 Iteration 2 RMS(Cart)= 0.00210260 RMS(Int)= 0.00071343 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00071343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87782 -0.00068 0.00000 -0.01249 -0.01262 2.86520 R2 2.81414 0.00044 0.00000 0.01315 0.01329 2.82743 R3 2.12817 -0.00001 0.00000 0.00019 0.00019 2.12836 R4 2.12412 -0.00002 0.00000 -0.00014 -0.00014 2.12398 R5 2.81506 0.00004 0.00000 0.00217 0.00197 2.81702 R6 2.12402 -0.00007 0.00000 -0.00127 -0.00059 2.12343 R7 2.12847 -0.00012 0.00000 -0.00224 -0.00224 2.12622 R8 2.63529 0.00016 0.00000 0.00034 0.00053 2.63582 R9 2.08287 0.00003 0.00000 -0.00024 -0.00024 2.08264 R10 4.10021 -0.00014 0.00000 0.00928 0.00812 4.10834 R11 2.63959 -0.00037 0.00000 -0.00439 -0.00380 2.63579 R12 2.07773 0.00001 0.00000 -0.00017 -0.00017 2.07756 R13 2.63582 -0.00015 0.00000 -0.00329 -0.00292 2.63290 R14 2.07774 -0.00004 0.00000 -0.00052 -0.00052 2.07723 R15 2.08279 0.00003 0.00000 0.00126 0.00126 2.08405 R16 4.10002 -0.00007 0.00000 0.00535 0.00540 4.10543 R17 4.57955 -0.00025 0.00000 -0.01542 -0.01470 4.56485 R18 2.06477 -0.00002 0.00000 0.00033 0.00033 2.06510 R19 2.66549 -0.00024 0.00000 -0.00283 -0.00363 2.66186 R20 2.81228 -0.00012 0.00000 0.00211 0.00159 2.81387 R21 2.06475 -0.00002 0.00000 -0.00068 -0.00068 2.06407 R22 2.81218 -0.00001 0.00000 0.00138 0.00119 2.81336 R23 2.30641 0.00013 0.00000 0.00253 0.00253 2.30895 R24 2.66395 -0.00009 0.00000 0.00011 0.00033 2.66428 R25 2.30673 -0.00041 0.00000 -0.00221 -0.00221 2.30452 R26 2.66423 -0.00025 0.00000 -0.00186 -0.00153 2.66270 A1 1.98129 -0.00005 0.00000 0.00171 0.00121 1.98250 A2 1.90584 -0.00010 0.00000 -0.00801 -0.00776 1.89808 A3 1.92064 -0.00003 0.00000 -0.00648 -0.00644 1.91420 A4 1.87184 0.00012 0.00000 0.00641 0.00689 1.87873 A5 1.92356 0.00008 0.00000 0.00540 0.00523 1.92879 A6 1.85576 -0.00001 0.00000 0.00110 0.00095 1.85671 A7 1.98125 0.00004 0.00000 -0.00424 -0.00440 1.97685 A8 1.91864 0.00002 0.00000 0.00532 0.00504 1.92368 A9 1.90617 -0.00009 0.00000 -0.00722 -0.00689 1.89928 A10 1.92632 -0.00005 0.00000 -0.00342 -0.00370 1.92262 A11 1.87297 0.00003 0.00000 0.00294 0.00287 1.87584 A12 1.85347 0.00005 0.00000 0.00722 0.00773 1.86119 A13 2.08897 0.00003 0.00000 -0.00155 -0.00127 2.08770 A14 2.02252 -0.00003 0.00000 0.00263 0.00239 2.02491 A15 1.74421 -0.00001 0.00000 -0.00881 -0.01025 1.73396 A16 2.10279 -0.00001 0.00000 0.00019 0.00036 2.10315 A17 1.61659 0.00004 0.00000 0.01900 0.01919 1.63578 A18 1.70145 0.00002 0.00000 -0.01410 -0.01340 1.68804 A19 2.06204 -0.00005 0.00000 -0.00063 -0.00102 2.06102 A20 2.10722 0.00006 0.00000 0.00276 0.00295 2.11017 A21 2.10138 -0.00001 0.00000 -0.00197 -0.00183 2.09955 A22 2.06119 -0.00001 0.00000 -0.00260 -0.00285 2.05835 A23 2.10176 -0.00001 0.00000 -0.00042 -0.00042 2.10134 A24 2.10787 0.00002 0.00000 0.00112 0.00123 2.10909 A25 2.08765 0.00003 0.00000 0.00407 0.00428 2.09193 A26 2.02231 0.00002 0.00000 0.00063 0.00054 2.02285 A27 1.74387 -0.00006 0.00000 0.01399 0.01265 1.75652 A28 2.10418 -0.00007 0.00000 -0.00192 -0.00193 2.10225 A29 1.61791 0.00010 0.00000 -0.01368 -0.01355 1.60436 A30 1.70080 0.00001 0.00000 -0.00701 -0.00621 1.69459 A31 1.86454 0.00003 0.00000 -0.01029 -0.01337 1.85117 A32 1.56700 -0.00001 0.00000 -0.01370 -0.01250 1.55450 A33 1.87311 0.00003 0.00000 0.00479 0.00335 1.87646 A34 1.73903 0.00000 0.00000 0.02648 0.02571 1.76474 A35 2.19846 -0.00001 0.00000 0.00020 -0.00008 2.19838 A36 2.10073 0.00002 0.00000 -0.00334 -0.00326 2.09747 A37 1.86747 -0.00001 0.00000 -0.00416 -0.00365 1.86382 A38 1.87749 -0.00008 0.00000 -0.00813 -0.01026 1.86723 A39 1.56186 0.00004 0.00000 0.02238 0.02363 1.58549 A40 1.73847 0.00010 0.00000 -0.03563 -0.03530 1.70317 A41 2.19811 0.00000 0.00000 0.00074 0.00062 2.19874 A42 1.86704 -0.00001 0.00000 0.00392 0.00384 1.87087 A43 2.10247 -0.00003 0.00000 0.00383 0.00407 2.10654 A44 2.35351 0.00003 0.00000 0.00046 0.00065 2.35416 A45 1.90344 -0.00002 0.00000 -0.00204 -0.00243 1.90102 A46 2.02623 -0.00002 0.00000 0.00158 0.00177 2.02800 A47 1.60849 0.00003 0.00000 0.00712 0.00479 1.61328 A48 1.56729 -0.00005 0.00000 -0.10195 -0.10069 1.46660 A49 1.53077 0.00002 0.00000 0.10505 0.10552 1.63629 A50 2.35336 0.00001 0.00000 0.00038 -0.00077 2.35258 A51 1.90303 0.00008 0.00000 0.00330 0.00263 1.90566 A52 2.02680 -0.00009 0.00000 -0.00363 -0.00200 2.02479 A53 1.88369 -0.00004 0.00000 -0.00082 -0.00061 1.88308 D1 -0.00697 0.00002 0.00000 0.04514 0.04480 0.03783 D2 2.16012 0.00000 0.00000 0.04164 0.04059 2.20071 D3 -2.09603 0.00002 0.00000 0.04921 0.04877 -2.04726 D4 2.08045 0.00007 0.00000 0.04879 0.04890 2.12935 D5 -2.03565 0.00005 0.00000 0.04529 0.04469 -1.99095 D6 -0.00861 0.00007 0.00000 0.05286 0.05287 0.04426 D7 -2.17200 -0.00003 0.00000 0.04178 0.04201 -2.12999 D8 -0.00491 -0.00005 0.00000 0.03829 0.03780 0.03289 D9 2.02212 -0.00002 0.00000 0.04585 0.04598 2.06810 D10 0.58033 0.00001 0.00000 -0.02984 -0.02981 0.55053 D11 -2.94939 -0.00005 0.00000 -0.02289 -0.02244 -2.97184 D12 -1.14545 -0.00007 0.00000 -0.02321 -0.02259 -1.16803 D13 -1.52635 0.00009 0.00000 -0.02528 -0.02559 -1.55194 D14 1.22710 0.00002 0.00000 -0.01833 -0.01823 1.20888 D15 3.03105 0.00000 0.00000 -0.01865 -0.01837 3.01268 D16 2.74378 0.00000 0.00000 -0.03294 -0.03335 2.71043 D17 -0.78595 -0.00007 0.00000 -0.02598 -0.02599 -0.81193 D18 1.01800 -0.00009 0.00000 -0.02630 -0.02613 0.99187 D19 -0.56942 -0.00002 0.00000 -0.03705 -0.03690 -0.60632 D20 2.96028 0.00003 0.00000 -0.04055 -0.04099 2.91929 D21 1.15536 0.00003 0.00000 -0.02034 -0.02078 1.13458 D22 -2.73234 -0.00004 0.00000 -0.03828 -0.03744 -2.76978 D23 0.79736 0.00002 0.00000 -0.04178 -0.04153 0.75583 D24 -1.00757 0.00001 0.00000 -0.02157 -0.02131 -1.02888 D25 1.53845 -0.00009 0.00000 -0.04671 -0.04628 1.49217 D26 -1.21504 -0.00004 0.00000 -0.05021 -0.05038 -1.26541 D27 -3.01996 -0.00004 0.00000 -0.03000 -0.03016 -3.05012 D28 -1.46730 -0.00001 0.00000 0.08416 0.08496 -1.38235 D29 0.73132 0.00002 0.00000 0.08010 0.08028 0.81159 D30 2.75594 0.00006 0.00000 0.08585 0.08608 2.84202 D31 0.59940 0.00004 0.00000 0.00873 0.00857 0.60798 D32 -2.71101 0.00002 0.00000 0.00959 0.00899 -2.70202 D33 -2.94834 -0.00003 0.00000 0.01291 0.01328 -2.93506 D34 0.02443 -0.00004 0.00000 0.01377 0.01370 0.03813 D35 -1.19828 0.00002 0.00000 0.00796 0.00930 -1.18898 D36 1.77449 0.00001 0.00000 0.00881 0.00972 1.78421 D37 2.98551 -0.00002 0.00000 -0.08382 -0.08406 2.90145 D38 -1.06579 -0.00003 0.00000 -0.08784 -0.08824 -1.15403 D39 0.87712 -0.00004 0.00000 -0.08030 -0.08064 0.79648 D40 -1.19007 0.00002 0.00000 -0.08241 -0.08264 -1.27271 D41 1.04181 0.00001 0.00000 -0.08643 -0.08681 0.95499 D42 2.98472 0.00000 0.00000 -0.07889 -0.07921 2.90551 D43 0.92544 0.00001 0.00000 -0.08065 -0.08071 0.84473 D44 -3.12587 0.00000 0.00000 -0.08467 -0.08489 3.07243 D45 -1.18296 0.00000 0.00000 -0.07713 -0.07729 -1.26025 D46 -0.00065 -0.00001 0.00000 0.01082 0.01069 0.01004 D47 2.97393 -0.00001 0.00000 -0.00185 -0.00230 2.97163 D48 -2.97401 0.00000 0.00000 0.00949 0.00979 -2.96421 D49 0.00058 -0.00001 0.00000 -0.00317 -0.00320 -0.00262 D50 -0.60218 0.00002 0.00000 0.00149 0.00160 -0.60058 D51 2.94599 0.00006 0.00000 -0.00646 -0.00674 2.93925 D52 1.19567 0.00001 0.00000 0.01038 0.00901 1.20468 D53 2.70703 0.00003 0.00000 0.01435 0.01482 2.72185 D54 -0.02798 0.00007 0.00000 0.00641 0.00648 -0.02150 D55 -1.77830 0.00002 0.00000 0.02325 0.02223 -1.75608 D56 1.07530 0.00003 0.00000 -0.08583 -0.08542 0.98988 D57 -2.97737 0.00003 0.00000 -0.07812 -0.07790 -3.05526 D58 -0.86824 0.00002 0.00000 -0.07316 -0.07288 -0.94113 D59 -1.03120 -0.00001 0.00000 -0.08907 -0.08859 -1.11979 D60 1.19932 -0.00001 0.00000 -0.08136 -0.08107 1.11825 D61 -2.97474 -0.00002 0.00000 -0.07639 -0.07605 -3.05080 D62 3.13491 0.00004 0.00000 -0.08368 -0.08350 3.05140 D63 -0.91776 0.00004 0.00000 -0.07597 -0.07598 -0.99374 D64 1.19136 0.00003 0.00000 -0.07101 -0.07097 1.12040 D65 -0.05875 -0.00007 0.00000 -0.12225 -0.12178 -0.18053 D66 -2.41263 -0.00007 0.00000 -0.11780 -0.12053 -2.53316 D67 1.84320 0.00001 0.00000 -0.11641 -0.11406 1.72914 D68 -0.00614 -0.00004 0.00000 0.09893 0.09848 0.09234 D69 -1.79673 -0.00004 0.00000 0.07547 0.07516 -1.72156 D70 1.84812 0.00004 0.00000 0.05710 0.05632 1.90444 D71 1.78786 -0.00004 0.00000 0.08475 0.08459 1.87246 D72 -0.00272 -0.00003 0.00000 0.06129 0.06127 0.05856 D73 -2.64106 0.00005 0.00000 0.04292 0.04243 -2.59863 D74 -1.85943 -0.00005 0.00000 0.06891 0.06967 -1.78977 D75 2.63317 -0.00004 0.00000 0.04545 0.04635 2.67952 D76 -0.00517 0.00003 0.00000 0.02708 0.02750 0.02233 D77 1.20940 -0.00002 0.00000 -0.06261 -0.06189 1.14751 D78 -1.93540 -0.00002 0.00000 -0.03949 -0.03825 -1.97365 D79 -2.05993 0.00002 0.00000 0.07514 0.07539 -1.98454 D80 -0.45657 -0.00002 0.00000 -0.06170 -0.06185 -0.51843 D81 2.68181 -0.00002 0.00000 -0.03857 -0.03821 2.64360 D82 1.55339 0.00004 0.00000 0.08866 0.08816 1.64155 D83 -3.12644 0.00000 0.00000 -0.04817 -0.04908 3.10766 D84 0.01194 0.00000 0.00000 -0.02505 -0.02544 -0.01350 D85 -1.19475 -0.00008 0.00000 -0.03808 -0.03944 -1.23419 D86 1.94854 -0.00011 0.00000 -0.04250 -0.04478 1.90376 D87 3.13668 -0.00003 0.00000 -0.01629 -0.01570 3.12098 D88 -0.00321 -0.00006 0.00000 -0.02071 -0.02105 -0.02426 D89 0.46520 0.00003 0.00000 -0.03237 -0.03216 0.43304 D90 -2.67469 0.00000 0.00000 -0.03679 -0.03751 -2.71220 D91 0.01070 0.00006 0.00000 0.00493 0.00497 0.01567 D92 -3.12955 0.00004 0.00000 0.00145 0.00074 -3.12881 D93 -1.61081 -0.00008 0.00000 -0.03160 -0.02965 -1.64046 D94 -0.01393 -0.00004 0.00000 0.01198 0.01220 -0.00173 D95 3.12513 -0.00004 0.00000 0.03025 0.03087 -3.12719 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.259013 0.001800 NO RMS Displacement 0.059280 0.001200 NO Predicted change in Energy=-3.874686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176996 0.738451 -0.166459 2 6 0 -1.140852 -0.776268 -0.222799 3 6 0 0.200247 -1.345399 0.093026 4 6 0 1.349810 -0.659606 -0.299023 5 6 0 1.321578 0.734765 -0.279099 6 6 0 0.149238 1.357888 0.143446 7 1 0 0.232904 -2.431042 0.279844 8 1 0 -1.916924 -1.209091 0.464965 9 1 0 -1.411923 -1.107369 -1.263401 10 1 0 -1.510984 1.130163 -1.168217 11 1 0 -1.950623 1.071103 0.577943 12 1 0 2.297168 -1.192852 -0.462850 13 1 0 2.245724 1.311935 -0.424418 14 1 0 0.137332 2.439547 0.358188 15 6 0 0.367051 -0.724820 2.169922 16 1 0 1.207938 -1.412496 2.289223 17 6 0 0.439972 0.681779 2.187487 18 1 0 1.352604 1.276012 2.271289 19 6 0 -0.846623 1.182215 2.744858 20 6 0 -0.979644 -1.092194 2.688260 21 8 0 -1.578220 -2.141050 2.857937 22 8 0 -1.306491 2.286199 2.995131 23 8 0 -1.683001 0.081887 3.023246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516197 0.000000 3 C 2.511286 1.490705 0.000000 4 C 2.890827 2.494558 1.394815 0.000000 5 C 2.501115 2.889629 2.392267 1.394799 0.000000 6 C 1.496209 2.520534 2.704238 2.389023 1.393272 7 H 3.497526 2.208650 1.102084 2.172683 3.394107 8 H 2.176949 1.123673 2.153910 3.399582 3.849689 9 H 2.159982 1.125150 2.120294 2.959339 3.440107 10 H 1.126280 2.159929 3.263043 3.484668 2.995042 11 H 1.123963 2.170184 3.271218 3.828483 3.399257 12 H 3.985924 3.471477 2.174706 1.099399 2.168236 13 H 3.480006 3.983735 3.393103 2.169184 1.099222 14 H 2.212790 3.508955 3.794744 3.392164 2.171372 15 C 3.159734 2.828698 2.174037 2.658149 3.006529 16 H 4.042877 3.497406 2.417276 2.699257 3.349615 17 C 2.856372 3.230229 2.924667 2.968138 2.619939 18 H 3.553937 4.080399 3.597853 3.217628 2.607373 19 C 2.963417 3.567802 3.810115 4.181128 3.747749 20 C 3.397003 2.932586 2.862078 3.812787 4.175958 21 O 4.195173 3.397772 3.382416 4.553507 5.149770 22 O 3.522492 4.445359 4.886816 5.156079 4.475967 23 O 3.295654 3.401052 3.764300 4.559081 4.512120 6 7 8 9 10 6 C 0.000000 7 H 3.792307 0.000000 8 H 3.310858 2.479757 0.000000 9 H 3.239435 2.615181 1.803503 0.000000 10 H 2.128065 4.221399 2.881697 2.241745 0.000000 11 H 2.163436 4.137835 2.283240 2.902841 1.801624 12 H 3.389317 2.519105 4.315052 3.795464 4.516189 13 H 2.172518 4.307820 4.947142 4.464897 3.833945 14 H 1.102834 4.872157 4.188547 4.196470 2.600259 15 C 2.914055 2.549821 2.891010 3.885718 4.255720 16 H 3.660632 2.454736 3.624093 4.424693 5.080506 17 C 2.172499 3.656724 3.478135 4.305716 3.907432 18 H 2.445917 4.354519 4.486463 5.081058 4.477903 19 C 2.791047 4.505253 3.473010 4.650581 3.969414 20 C 3.708552 3.010524 2.415616 3.975264 4.482590 21 O 4.753434 3.163990 2.590286 4.252245 5.187993 22 O 3.333619 5.656402 4.357915 5.446331 4.325703 23 O 3.643971 4.184706 2.875090 4.456810 4.323983 11 12 13 14 15 11 H 0.000000 12 H 4.924680 0.000000 13 H 4.321118 2.505611 0.000000 14 H 2.506090 4.305034 2.515810 0.000000 15 C 3.336368 3.297862 3.795838 3.653542 0.000000 16 H 4.367293 2.967924 3.982885 4.439969 1.092804 17 C 2.908118 3.740014 3.237265 2.554931 1.408597 18 H 3.717623 3.803027 2.840034 2.547677 2.232693 19 C 2.434478 5.080724 4.429870 2.871453 2.332453 20 C 3.174286 4.547210 5.086414 4.376079 1.489036 21 O 3.956638 5.190890 6.108970 5.493062 2.502629 22 O 2.781036 6.086690 5.026007 3.010250 3.542308 23 O 2.651353 5.442386 5.369757 3.996836 2.362552 16 17 18 19 20 16 H 0.000000 17 C 2.232959 0.000000 18 H 2.692457 1.092260 0.000000 19 C 3.340860 1.488767 2.251591 0.000000 20 C 2.246628 2.326599 3.349873 2.278999 0.000000 21 O 2.935456 3.534255 4.539845 3.404718 1.219500 22 O 4.527803 2.505312 2.935168 1.221842 3.408011 23 O 3.336090 2.359106 3.347577 1.409876 1.409040 21 22 23 21 O 0.000000 22 O 4.437701 0.000000 23 O 2.231536 2.236412 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 0.895554 -0.641594 1.497469 2 6 0 1.034938 0.863228 1.375254 3 6 0 1.465731 1.306415 0.018713 4 6 0 2.350321 0.516810 -0.715818 5 6 0 2.252095 -0.868958 -0.591473 6 6 0 1.267006 -1.380523 0.250613 7 1 0 1.373102 2.384642 -0.189699 8 1 0 0.071437 1.366824 1.659331 9 1 0 1.811592 1.216583 2.108678 10 1 0 1.572364 -1.002094 2.322377 11 1 0 -0.152240 -0.900348 1.811263 12 1 0 2.994602 0.960016 -1.488571 13 1 0 2.815508 -1.529248 -1.265914 14 1 0 1.023983 -2.456168 0.237601 15 6 0 -0.271028 0.675828 -1.126918 16 1 0 0.082829 1.283016 -1.963775 17 6 0 -0.316826 -0.731465 -1.087278 18 1 0 0.042375 -1.407378 -1.866476 19 6 0 -1.469891 -1.110132 -0.225026 20 6 0 -1.379136 1.166761 -0.261870 21 8 0 -1.776872 2.266665 0.083380 22 8 0 -1.970387 -2.166565 0.130430 23 8 0 -2.078758 0.063142 0.265338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201286 0.8824441 0.6773533 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 470.7222917639 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999252 0.029183 0.000751 0.025365 Ang= 4.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500225233355E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003165188 0.005025266 0.001068596 2 6 0.002310486 -0.003293768 0.000601132 3 6 -0.000148679 -0.000719422 -0.000018891 4 6 -0.000417813 -0.003280499 0.000291742 5 6 -0.000170379 0.001402312 0.000252685 6 6 -0.004519367 0.000740124 -0.000859579 7 1 -0.000127539 -0.000084985 -0.000719214 8 1 -0.000357936 -0.000284455 -0.000329011 9 1 -0.000184906 -0.001289486 -0.000368735 10 1 0.000644649 0.001163276 0.000455989 11 1 0.000682722 0.001129639 0.000300671 12 1 -0.000071930 -0.000328671 0.000114837 13 1 0.000108325 0.000308799 -0.000328824 14 1 -0.000458407 -0.000375839 -0.000363473 15 6 0.000485222 -0.000264501 0.001035554 16 1 0.000027748 -0.000004720 -0.000777292 17 6 -0.001349978 0.001393907 0.000370047 18 1 -0.000166156 0.000275160 0.000096036 19 6 -0.000788050 0.001770908 -0.000124553 20 6 0.000795291 0.000883830 -0.001875641 21 8 -0.000889748 -0.002445942 0.001450559 22 8 0.001223282 -0.002950551 -0.000549189 23 8 0.000207974 0.001229618 0.000276557 ------------------------------------------------------------------- Cartesian Forces: Max 0.005025266 RMS 0.001379643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005647188 RMS 0.000795437 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 20 22 28 29 32 33 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 --- -0.05876 0.00122 0.00348 0.00682 0.01351 Eigenvalues --- 0.01654 0.01883 0.02000 0.02422 0.02727 Eigenvalues --- 0.02801 0.02989 0.03496 0.03568 0.03839 Eigenvalues --- 0.04374 0.04543 0.04631 0.05051 0.05486 Eigenvalues --- 0.06414 0.06920 0.07243 0.07403 0.08076 Eigenvalues --- 0.08580 0.08861 0.09148 0.09312 0.10024 Eigenvalues --- 0.11041 0.12172 0.12939 0.13944 0.15707 Eigenvalues --- 0.15996 0.17617 0.19167 0.20039 0.24894 Eigenvalues --- 0.25730 0.26199 0.27447 0.30961 0.31634 Eigenvalues --- 0.35159 0.35604 0.35656 0.36124 0.36155 Eigenvalues --- 0.36189 0.36198 0.36411 0.36644 0.36779 Eigenvalues --- 0.38357 0.39005 0.44368 0.50415 0.51117 Eigenvalues --- 0.63362 0.88698 0.951031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D32 D75 D53 1 0.49885 0.45482 -0.18628 0.16959 0.16849 D89 D31 D13 D10 D50 1 -0.16482 -0.15775 -0.15646 -0.14918 0.14268 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00499 0.00656 0.00050 -0.05876 2 R2 0.02692 -0.01193 0.00059 0.00122 3 R3 -0.01621 0.00219 0.00050 0.00348 4 R4 -0.01400 0.00553 -0.00001 0.00682 5 R5 -0.00478 -0.00399 0.00087 0.01351 6 R6 -0.00823 0.00697 0.00032 0.01654 7 R7 -0.01417 0.00196 0.00024 0.01883 8 R8 0.06670 -0.08886 0.00006 0.02000 9 R9 -0.00866 -0.00272 -0.00012 0.02422 10 R10 -0.26004 0.45482 -0.00047 0.02727 11 R11 -0.03968 0.08940 0.00003 0.02801 12 R12 -0.00815 0.00295 -0.00046 0.02989 13 R13 0.06513 -0.07659 0.00003 0.03496 14 R14 -0.00813 0.00421 0.00049 0.03568 15 R15 -0.00876 0.00094 0.00009 0.03839 16 R16 -0.31896 0.49885 0.00034 0.04374 17 R17 0.21796 -0.01747 0.00033 0.04543 18 R18 -0.00552 -0.00149 -0.00013 0.04631 19 R19 0.00411 -0.08068 -0.00019 0.05051 20 R20 0.01767 0.02228 -0.00012 0.05486 21 R21 -0.00544 -0.00551 -0.00036 0.06414 22 R22 0.01559 0.02489 0.00033 0.06920 23 R23 0.01509 0.01297 0.00001 0.07243 24 R24 -0.00254 0.02631 -0.00049 0.07403 25 R25 0.01533 0.00995 0.00002 0.08076 26 R26 0.00356 0.02086 0.00010 0.08580 27 A1 -0.00948 0.01161 0.00182 0.08861 28 A2 -0.00064 -0.00313 -0.00129 0.09148 29 A3 -0.00018 0.00199 -0.00047 0.09312 30 A4 -0.00936 0.00569 -0.00065 0.10024 31 A5 0.00844 -0.00561 -0.00081 0.11041 32 A6 0.01238 -0.01207 0.00010 0.12172 33 A7 -0.03709 0.03049 0.00025 0.12939 34 A8 0.03809 -0.02110 0.00016 0.13944 35 A9 -0.00504 -0.00733 0.00011 0.15707 36 A10 -0.02543 0.00001 -0.00033 0.15996 37 A11 0.02976 -0.02385 0.00000 0.17617 38 A12 0.00189 0.02134 -0.00021 0.19167 39 A13 -0.03651 0.03470 0.00015 0.20039 40 A14 -0.00820 0.00129 0.00021 0.24894 41 A15 0.05518 -0.05033 0.00149 0.25730 42 A16 -0.01881 0.02293 -0.00050 0.26199 43 A17 0.10344 -0.07495 0.00105 0.27447 44 A18 0.00311 -0.02507 -0.00646 0.30961 45 A19 -0.02632 0.02272 -0.00352 0.31634 46 A20 0.00948 0.00541 -0.00022 0.35159 47 A21 0.01914 -0.03192 -0.00045 0.35604 48 A22 -0.02866 0.01941 0.00061 0.35656 49 A23 0.01694 -0.03088 -0.00019 0.36124 50 A24 0.01372 0.00784 0.00048 0.36155 51 A25 -0.03848 0.04245 0.00050 0.36189 52 A26 -0.01153 0.00682 0.00019 0.36198 53 A27 0.03628 -0.05976 0.00027 0.36411 54 A28 -0.01367 0.00808 -0.00001 0.36644 55 A29 0.09110 -0.06690 0.00026 0.36779 56 A30 0.03662 -0.02151 0.00097 0.38357 57 A31 -0.03770 0.07153 0.00275 0.39005 58 A32 0.09203 -0.07207 0.00267 0.44368 59 A33 -0.00622 -0.00011 0.00066 0.50415 60 A34 0.08544 -0.07826 -0.00221 0.51117 61 A35 -0.05043 0.04256 0.00105 0.63362 62 A36 -0.02350 0.01043 0.00430 0.88698 63 A37 -0.01639 0.02510 -0.00086 0.95103 64 A38 0.02343 -0.02316 0.000001000.00000 65 A39 0.07023 -0.08354 0.000001000.00000 66 A40 0.07542 -0.03182 0.000001000.00000 67 A41 -0.05408 0.05048 0.000001000.00000 68 A42 -0.00209 0.01088 0.000001000.00000 69 A43 -0.02666 0.00802 0.000001000.00000 70 A44 -0.03007 0.01015 0.000001000.00000 71 A45 0.01844 -0.01236 0.000001000.00000 72 A46 0.01162 0.00228 0.000001000.00000 73 A47 -0.09244 0.05382 0.000001000.00000 74 A48 0.02545 -0.03600 0.000001000.00000 75 A49 0.07488 0.00647 0.000001000.00000 76 A50 -0.03117 0.01297 0.000001000.00000 77 A51 0.02441 -0.01903 0.000001000.00000 78 A52 0.00667 0.00646 0.000001000.00000 79 A53 -0.02371 -0.00464 0.000001000.00000 80 D1 0.00830 0.01170 0.000001000.00000 81 D2 -0.02309 0.01790 0.000001000.00000 82 D3 -0.00220 0.02743 0.000001000.00000 83 D4 -0.01008 0.02418 0.000001000.00000 84 D5 -0.04147 0.03037 0.000001000.00000 85 D6 -0.02059 0.03991 0.000001000.00000 86 D7 0.00427 0.00906 0.000001000.00000 87 D8 -0.02712 0.01526 0.000001000.00000 88 D9 -0.00623 0.02479 0.000001000.00000 89 D10 0.13579 -0.14918 0.000001000.00000 90 D11 -0.04210 0.00998 0.000001000.00000 91 D12 0.01632 -0.04522 0.000001000.00000 92 D13 0.14902 -0.15646 0.000001000.00000 93 D14 -0.02886 0.00271 0.000001000.00000 94 D15 0.02955 -0.05249 0.000001000.00000 95 D16 0.13506 -0.14230 0.000001000.00000 96 D17 -0.04282 0.01687 0.000001000.00000 97 D18 0.01559 -0.03833 0.000001000.00000 98 D19 -0.17968 0.13727 0.000001000.00000 99 D20 -0.00301 -0.02780 0.000001000.00000 100 D21 -0.03386 0.02753 0.000001000.00000 101 D22 -0.18303 0.14262 0.000001000.00000 102 D23 -0.00636 -0.02244 0.000001000.00000 103 D24 -0.03721 0.03288 0.000001000.00000 104 D25 -0.18853 0.13062 0.000001000.00000 105 D26 -0.01185 -0.03445 0.000001000.00000 106 D27 -0.04271 0.02088 0.000001000.00000 107 D28 0.03445 0.00101 0.000001000.00000 108 D29 -0.00412 0.02505 0.000001000.00000 109 D30 0.01904 0.00873 0.000001000.00000 110 D31 0.21462 -0.15775 0.000001000.00000 111 D32 0.23182 -0.18628 0.000001000.00000 112 D33 0.03202 0.01019 0.000001000.00000 113 D34 0.04922 -0.01834 0.000001000.00000 114 D35 0.09555 -0.06102 0.000001000.00000 115 D36 0.11275 -0.08955 0.000001000.00000 116 D37 0.02614 -0.01130 0.000001000.00000 117 D38 0.00620 0.00649 0.000001000.00000 118 D39 0.02178 0.00138 0.000001000.00000 119 D40 0.02205 -0.00166 0.000001000.00000 120 D41 0.00211 0.01613 0.000001000.00000 121 D42 0.01768 0.01102 0.000001000.00000 122 D43 0.02172 0.00467 0.000001000.00000 123 D44 0.00179 0.02246 0.000001000.00000 124 D45 0.01736 0.01735 0.000001000.00000 125 D46 -0.05506 0.00943 0.000001000.00000 126 D47 -0.04137 -0.01211 0.000001000.00000 127 D48 -0.07122 0.03407 0.000001000.00000 128 D49 -0.05753 0.01253 0.000001000.00000 129 D50 -0.11303 0.14268 0.000001000.00000 130 D51 0.07290 -0.02400 0.000001000.00000 131 D52 -0.02284 0.04028 0.000001000.00000 132 D53 -0.12710 0.16849 0.000001000.00000 133 D54 0.05883 0.00181 0.000001000.00000 134 D55 -0.03691 0.06609 0.000001000.00000 135 D56 0.00908 0.01944 0.000001000.00000 136 D57 -0.01499 0.03437 0.000001000.00000 137 D58 -0.02310 0.02566 0.000001000.00000 138 D59 0.02140 0.00081 0.000001000.00000 139 D60 -0.00267 0.01574 0.000001000.00000 140 D61 -0.01078 0.00704 0.000001000.00000 141 D62 0.01602 0.00614 0.000001000.00000 142 D63 -0.00805 0.02107 0.000001000.00000 143 D64 -0.01616 0.01236 0.000001000.00000 144 D65 -0.04655 0.03929 0.000001000.00000 145 D66 -0.02378 0.03032 0.000001000.00000 146 D67 -0.02474 0.02516 0.000001000.00000 147 D68 -0.01711 -0.01335 0.000001000.00000 148 D69 -0.10313 0.09195 0.000001000.00000 149 D70 0.07557 -0.05377 0.000001000.00000 150 D71 0.07569 -0.08859 0.000001000.00000 151 D72 -0.01033 0.01672 0.000001000.00000 152 D73 0.16836 -0.12901 0.000001000.00000 153 D74 -0.10395 0.06429 0.000001000.00000 154 D75 -0.18997 0.16959 0.000001000.00000 155 D76 -0.01127 0.02387 0.000001000.00000 156 D77 -0.04130 -0.00356 0.000001000.00000 157 D78 -0.03586 -0.02995 0.000001000.00000 158 D79 -0.14178 0.12440 0.000001000.00000 159 D80 -0.19583 0.12632 0.000001000.00000 160 D81 -0.19039 0.09993 0.000001000.00000 161 D82 0.03517 -0.02898 0.000001000.00000 162 D83 -0.01888 -0.02707 0.000001000.00000 163 D84 -0.01344 -0.05346 0.000001000.00000 164 D85 0.08725 -0.04852 0.000001000.00000 165 D86 0.08512 -0.02094 0.000001000.00000 166 D87 0.03387 -0.01426 0.000001000.00000 167 D88 0.03175 0.01332 0.000001000.00000 168 D89 0.21087 -0.16482 0.000001000.00000 169 D90 0.20874 -0.13725 0.000001000.00000 170 D91 -0.04026 -0.04705 0.000001000.00000 171 D92 -0.04204 -0.02525 0.000001000.00000 172 D93 0.10315 0.00373 0.000001000.00000 173 D94 0.03356 0.06150 0.000001000.00000 174 D95 0.03841 0.04051 0.000001000.00000 RFO step: Lambda0=4.228803794D-06 Lambda=-6.74854041D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03663814 RMS(Int)= 0.00062787 Iteration 2 RMS(Cart)= 0.00078317 RMS(Int)= 0.00026593 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00026593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86520 0.00565 0.00000 0.01292 0.01287 2.87807 R2 2.82743 -0.00515 0.00000 -0.01379 -0.01380 2.81363 R3 2.12836 -0.00019 0.00000 -0.00046 -0.00046 2.12790 R4 2.12398 0.00006 0.00000 0.00015 0.00015 2.12413 R5 2.81702 -0.00102 0.00000 -0.00223 -0.00225 2.81477 R6 2.12343 0.00032 0.00000 0.00055 0.00078 2.12422 R7 2.12622 0.00077 0.00000 0.00210 0.00210 2.12833 R8 2.63582 -0.00105 0.00000 -0.00084 -0.00080 2.63502 R9 2.08264 -0.00004 0.00000 0.00011 0.00011 2.08274 R10 4.10834 0.00016 0.00000 -0.00578 -0.00621 4.10212 R11 2.63579 0.00318 0.00000 0.00426 0.00446 2.64025 R12 2.07756 0.00008 0.00000 0.00011 0.00011 2.07768 R13 2.63290 0.00095 0.00000 0.00269 0.00284 2.63574 R14 2.07723 0.00030 0.00000 0.00054 0.00054 2.07776 R15 2.08405 -0.00043 0.00000 -0.00119 -0.00119 2.08287 R16 4.10543 0.00010 0.00000 -0.00542 -0.00537 4.10006 R17 4.56485 -0.00012 0.00000 0.01871 0.01896 4.58381 R18 2.06510 -0.00006 0.00000 -0.00033 -0.00033 2.06477 R19 2.66186 0.00145 0.00000 0.00330 0.00300 2.66487 R20 2.81387 0.00002 0.00000 -0.00109 -0.00132 2.81255 R21 2.06407 0.00002 0.00000 0.00044 0.00044 2.06451 R22 2.81336 -0.00107 0.00000 -0.00185 -0.00188 2.81148 R23 2.30895 -0.00324 0.00000 -0.00280 -0.00280 2.30615 R24 2.66428 -0.00046 0.00000 -0.00081 -0.00068 2.66360 R25 2.30452 0.00274 0.00000 0.00226 0.00226 2.30678 R26 2.66270 0.00074 0.00000 0.00137 0.00148 2.66418 A1 1.98250 0.00046 0.00000 -0.00027 -0.00041 1.98208 A2 1.89808 0.00076 0.00000 0.00743 0.00753 1.90561 A3 1.91420 0.00068 0.00000 0.00664 0.00662 1.92082 A4 1.87873 -0.00103 0.00000 -0.00713 -0.00697 1.87176 A5 1.92879 -0.00095 0.00000 -0.00543 -0.00550 1.92330 A6 1.85671 0.00004 0.00000 -0.00137 -0.00146 1.85525 A7 1.97685 -0.00026 0.00000 0.00328 0.00327 1.98012 A8 1.92368 0.00012 0.00000 -0.00051 -0.00080 1.92288 A9 1.89928 0.00070 0.00000 0.00558 0.00573 1.90501 A10 1.92262 0.00018 0.00000 0.00103 0.00105 1.92367 A11 1.87584 -0.00035 0.00000 -0.00310 -0.00318 1.87266 A12 1.86119 -0.00041 0.00000 -0.00690 -0.00670 1.85450 A13 2.08770 -0.00032 0.00000 -0.00071 -0.00060 2.08710 A14 2.02491 0.00033 0.00000 -0.00092 -0.00103 2.02387 A15 1.73396 -0.00035 0.00000 0.00716 0.00664 1.74060 A16 2.10315 -0.00005 0.00000 -0.00005 0.00002 2.10317 A17 1.63578 0.00003 0.00000 -0.01267 -0.01262 1.62315 A18 1.68804 0.00041 0.00000 0.01029 0.01055 1.69859 A19 2.06102 -0.00005 0.00000 0.00028 0.00013 2.06115 A20 2.11017 -0.00033 0.00000 -0.00206 -0.00200 2.10817 A21 2.09955 0.00038 0.00000 0.00225 0.00229 2.10184 A22 2.05835 0.00030 0.00000 0.00327 0.00320 2.06155 A23 2.10134 -0.00002 0.00000 0.00045 0.00041 2.10176 A24 2.10909 -0.00027 0.00000 -0.00153 -0.00153 2.10756 A25 2.09193 -0.00011 0.00000 -0.00218 -0.00208 2.08985 A26 2.02285 -0.00042 0.00000 -0.00166 -0.00169 2.02116 A27 1.75652 0.00006 0.00000 -0.00956 -0.01003 1.74649 A28 2.10225 0.00052 0.00000 0.00198 0.00195 2.10420 A29 1.60436 -0.00036 0.00000 0.00865 0.00866 1.61302 A30 1.69459 0.00037 0.00000 0.00565 0.00595 1.70054 A31 1.85117 -0.00016 0.00000 0.00466 0.00364 1.85481 A32 1.55450 -0.00033 0.00000 0.00507 0.00555 1.56005 A33 1.87646 0.00020 0.00000 0.00051 -0.00004 1.87643 A34 1.76474 0.00011 0.00000 -0.01551 -0.01582 1.74893 A35 2.19838 0.00020 0.00000 -0.00039 -0.00051 2.19787 A36 2.09747 -0.00003 0.00000 0.00248 0.00246 2.09993 A37 1.86382 -0.00014 0.00000 0.00228 0.00254 1.86636 A38 1.86723 0.00036 0.00000 0.00720 0.00640 1.87363 A39 1.58549 -0.00019 0.00000 -0.01380 -0.01338 1.57211 A40 1.70317 -0.00008 0.00000 0.02269 0.02290 1.72607 A41 2.19874 -0.00004 0.00000 -0.00103 -0.00104 2.19769 A42 1.87087 -0.00005 0.00000 -0.00244 -0.00254 1.86833 A43 2.10654 0.00006 0.00000 -0.00291 -0.00282 2.10372 A44 2.35416 -0.00012 0.00000 -0.00065 -0.00060 2.35356 A45 1.90102 0.00034 0.00000 0.00191 0.00180 1.90282 A46 2.02800 -0.00022 0.00000 -0.00125 -0.00119 2.02681 A47 1.61328 -0.00029 0.00000 -0.00206 -0.00288 1.61040 A48 1.46660 0.00058 0.00000 0.06570 0.06614 1.53274 A49 1.63629 0.00004 0.00000 -0.06271 -0.06253 1.57376 A50 2.35258 0.00023 0.00000 0.00095 0.00035 2.35293 A51 1.90566 -0.00041 0.00000 -0.00197 -0.00223 1.90343 A52 2.02479 0.00019 0.00000 0.00137 0.00203 2.02682 A53 1.88308 0.00026 0.00000 0.00061 0.00066 1.88374 D1 0.03783 0.00001 0.00000 -0.01925 -0.01939 0.01844 D2 2.20071 0.00016 0.00000 -0.01589 -0.01622 2.18449 D3 -2.04726 0.00014 0.00000 -0.02125 -0.02143 -2.06869 D4 2.12935 -0.00046 0.00000 -0.02326 -0.02324 2.10611 D5 -1.99095 -0.00031 0.00000 -0.01990 -0.02007 -2.01102 D6 0.04426 -0.00033 0.00000 -0.02526 -0.02527 0.01898 D7 -2.12999 0.00040 0.00000 -0.01705 -0.01698 -2.14697 D8 0.03289 0.00054 0.00000 -0.01369 -0.01381 0.01908 D9 2.06810 0.00053 0.00000 -0.01905 -0.01901 2.04908 D10 0.55053 -0.00019 0.00000 0.01124 0.01128 0.56181 D11 -2.97184 -0.00009 0.00000 0.00659 0.00676 -2.96508 D12 -1.16803 0.00023 0.00000 0.00740 0.00767 -1.16036 D13 -1.55194 -0.00072 0.00000 0.00701 0.00691 -1.54503 D14 1.20888 -0.00063 0.00000 0.00235 0.00239 1.21127 D15 3.01268 -0.00030 0.00000 0.00316 0.00330 3.01598 D16 2.71043 0.00032 0.00000 0.01560 0.01545 2.72588 D17 -0.81193 0.00041 0.00000 0.01094 0.01093 -0.80100 D18 0.99187 0.00074 0.00000 0.01175 0.01184 1.00371 D19 -0.60632 -0.00003 0.00000 0.01750 0.01753 -0.58879 D20 2.91929 0.00008 0.00000 0.02207 0.02187 2.94116 D21 1.13458 -0.00029 0.00000 0.00669 0.00648 1.14106 D22 -2.76978 -0.00014 0.00000 0.01499 0.01537 -2.75441 D23 0.75583 -0.00003 0.00000 0.01956 0.01971 0.77554 D24 -1.02888 -0.00040 0.00000 0.00418 0.00432 -1.02456 D25 1.49217 0.00045 0.00000 0.02438 0.02454 1.51671 D26 -1.26541 0.00056 0.00000 0.02895 0.02888 -1.23653 D27 -3.05012 0.00019 0.00000 0.01357 0.01350 -3.03663 D28 -1.38235 0.00042 0.00000 -0.04755 -0.04729 -1.42963 D29 0.81159 0.00031 0.00000 -0.04297 -0.04290 0.76869 D30 2.84202 -0.00024 0.00000 -0.04996 -0.04984 2.79218 D31 0.60798 -0.00021 0.00000 -0.00611 -0.00614 0.60184 D32 -2.70202 -0.00017 0.00000 -0.00281 -0.00302 -2.70503 D33 -2.93506 -0.00024 0.00000 -0.01108 -0.01092 -2.94599 D34 0.03813 -0.00021 0.00000 -0.00778 -0.00780 0.03033 D35 -1.18898 0.00025 0.00000 -0.00675 -0.00624 -1.19522 D36 1.78421 0.00028 0.00000 -0.00344 -0.00312 1.78109 D37 2.90145 0.00049 0.00000 0.05498 0.05490 2.95636 D38 -1.15403 0.00062 0.00000 0.05664 0.05651 -1.09753 D39 0.79648 0.00058 0.00000 0.05284 0.05273 0.84921 D40 -1.27271 0.00011 0.00000 0.05257 0.05249 -1.22021 D41 0.95499 0.00024 0.00000 0.05423 0.05410 1.00909 D42 2.90551 0.00020 0.00000 0.05043 0.05032 2.95583 D43 0.84473 0.00013 0.00000 0.05180 0.05176 0.89649 D44 3.07243 0.00025 0.00000 0.05346 0.05337 3.12579 D45 -1.26025 0.00021 0.00000 0.04965 0.04959 -1.21065 D46 0.01004 -0.00005 0.00000 -0.00429 -0.00435 0.00569 D47 2.97163 0.00001 0.00000 0.00908 0.00890 2.98053 D48 -2.96421 -0.00001 0.00000 -0.00714 -0.00703 -2.97124 D49 -0.00262 0.00004 0.00000 0.00623 0.00622 0.00360 D50 -0.60058 -0.00009 0.00000 0.00003 0.00004 -0.60054 D51 2.93925 0.00003 0.00000 0.00575 0.00563 2.94488 D52 1.20468 -0.00025 0.00000 -0.00631 -0.00683 1.19784 D53 2.72185 -0.00017 0.00000 -0.01363 -0.01347 2.70838 D54 -0.02150 -0.00005 0.00000 -0.00791 -0.00788 -0.02938 D55 -1.75608 -0.00033 0.00000 -0.01997 -0.02034 -1.77642 D56 0.98988 0.00031 0.00000 0.05424 0.05438 1.04426 D57 -3.05526 0.00029 0.00000 0.04947 0.04953 -3.00573 D58 -0.94113 0.00031 0.00000 0.04646 0.04655 -0.89458 D59 -1.11979 0.00050 0.00000 0.05586 0.05602 -1.06377 D60 1.11825 0.00048 0.00000 0.05108 0.05117 1.16942 D61 -3.05080 0.00050 0.00000 0.04808 0.04819 -3.00261 D62 3.05140 -0.00001 0.00000 0.05177 0.05183 3.10323 D63 -0.99374 -0.00003 0.00000 0.04700 0.04698 -0.94676 D64 1.12040 -0.00001 0.00000 0.04400 0.04400 1.16439 D65 -0.18053 0.00037 0.00000 0.06997 0.07010 -0.11043 D66 -2.53316 0.00013 0.00000 0.07168 0.07042 -2.46274 D67 1.72914 -0.00007 0.00000 0.06354 0.06424 1.79339 D68 0.09234 0.00009 0.00000 -0.06045 -0.06070 0.03164 D69 -1.72156 0.00007 0.00000 -0.04750 -0.04764 -1.76920 D70 1.90444 0.00013 0.00000 -0.03321 -0.03352 1.87092 D71 1.87246 -0.00009 0.00000 -0.05351 -0.05362 1.81884 D72 0.05856 -0.00011 0.00000 -0.04055 -0.04056 0.01800 D73 -2.59863 -0.00006 0.00000 -0.02626 -0.02644 -2.62507 D74 -1.78977 -0.00005 0.00000 -0.04413 -0.04392 -1.83369 D75 2.67952 -0.00007 0.00000 -0.03118 -0.03086 2.64866 D76 0.02233 -0.00002 0.00000 -0.01688 -0.01674 0.00559 D77 1.14751 0.00023 0.00000 0.04432 0.04459 1.19210 D78 -1.97365 -0.00020 0.00000 0.02118 0.02164 -1.95201 D79 -1.98454 0.00004 0.00000 -0.04353 -0.04341 -2.02795 D80 -0.51843 0.00056 0.00000 0.04703 0.04697 -0.47146 D81 2.64360 0.00013 0.00000 0.02390 0.02401 2.66761 D82 1.64155 -0.00008 0.00000 -0.05123 -0.05139 1.59016 D83 3.10766 0.00044 0.00000 0.03933 0.03899 -3.13653 D84 -0.01350 0.00001 0.00000 0.01620 0.01604 0.00254 D85 -1.23419 0.00018 0.00000 0.02462 0.02412 -1.21007 D86 1.90376 0.00037 0.00000 0.02814 0.02731 1.93107 D87 3.12098 -0.00016 0.00000 0.00886 0.00907 3.13005 D88 -0.02426 0.00002 0.00000 0.01238 0.01227 -0.01199 D89 0.43304 -0.00008 0.00000 0.02162 0.02169 0.45473 D90 -2.71220 0.00010 0.00000 0.02514 0.02489 -2.68731 D91 0.01567 -0.00002 0.00000 -0.00210 -0.00211 0.01355 D92 -3.12881 0.00013 0.00000 0.00068 0.00041 -3.12840 D93 -1.64046 0.00034 0.00000 0.01608 0.01668 -1.62378 D94 -0.00173 0.00001 0.00000 -0.00844 -0.00833 -0.01006 D95 -3.12719 -0.00033 0.00000 -0.02671 -0.02646 3.12954 Item Value Threshold Converged? Maximum Force 0.005647 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.163124 0.001800 NO RMS Displacement 0.036659 0.001200 NO Predicted change in Energy=-3.755962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158513 0.771767 -0.178341 2 6 0 -1.151530 -0.750869 -0.211216 3 6 0 0.178457 -1.344464 0.100924 4 6 0 1.338805 -0.679301 -0.293377 5 6 0 1.333358 0.717777 -0.279473 6 6 0 0.170111 1.366500 0.134544 7 1 0 0.191010 -2.431476 0.282474 8 1 0 -1.932127 -1.157286 0.488116 9 1 0 -1.440056 -1.099459 -1.242578 10 1 0 -1.469682 1.162230 -1.187631 11 1 0 -1.929556 1.137994 0.552985 12 1 0 2.275769 -1.230857 -0.456764 13 1 0 2.265492 1.279739 -0.435154 14 1 0 0.174849 2.449607 0.338779 15 6 0 0.384424 -0.716245 2.168550 16 1 0 1.248818 -1.376709 2.270788 17 6 0 0.413995 0.693560 2.182734 18 1 0 1.307091 1.314894 2.282047 19 6 0 -0.890450 1.151675 2.732296 20 6 0 -0.942577 -1.127424 2.702539 21 8 0 -1.491898 -2.197306 2.911566 22 8 0 -1.389656 2.239478 2.970537 23 8 0 -1.686850 0.025931 3.024154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523007 0.000000 3 C 2.518712 1.489514 0.000000 4 C 2.890577 2.492718 1.394390 0.000000 5 C 2.494507 2.887256 2.394021 1.397157 0.000000 6 C 1.488908 2.519828 2.711185 2.394632 1.394774 7 H 3.506327 2.206940 1.102140 2.172362 3.396842 8 H 2.182633 1.124087 2.153954 3.396793 3.842973 9 H 2.171026 1.126263 2.117690 2.966409 3.452787 10 H 1.126034 2.171301 3.265003 3.475417 2.979818 11 H 1.124041 2.181085 3.287959 3.834199 3.393549 12 H 3.985263 3.469447 2.173164 1.099459 2.171807 13 H 3.470994 3.981150 3.395517 2.171793 1.099505 14 H 2.204635 3.507823 3.801521 3.397717 2.173388 15 C 3.178480 2.832604 2.170751 2.640700 2.991607 16 H 4.050855 3.509087 2.419716 2.658839 3.301189 17 C 2.837883 3.204410 2.922833 2.978448 2.628361 18 H 3.525295 4.065532 3.619847 3.257396 2.630328 19 C 2.947541 3.514555 3.781189 4.180520 3.768865 20 C 3.457315 2.945408 2.841166 3.792234 4.180555 21 O 4.298147 3.458294 3.378924 4.537497 5.163575 22 O 3.481816 4.372921 4.851628 5.159158 4.504769 23 O 3.330373 3.370105 3.728622 4.545103 4.529267 6 7 8 9 10 6 C 0.000000 7 H 3.800913 0.000000 8 H 3.303621 2.484665 0.000000 9 H 3.251162 2.600083 1.800217 0.000000 10 H 2.116316 4.223011 2.898644 2.262550 0.000000 11 H 2.153117 4.160660 2.296197 2.910301 1.800505 12 H 3.395542 2.516780 4.313305 3.800280 4.504379 13 H 2.173178 4.311796 4.940802 4.477008 3.812027 14 H 1.102205 4.881434 4.179871 4.207668 2.586841 15 C 2.919065 2.556699 2.895649 3.887335 4.269699 16 H 3.640377 2.486943 3.653009 4.432906 5.079086 17 C 2.169657 3.664227 3.435353 4.287795 3.889377 18 H 2.430464 4.390810 4.452234 5.079261 4.446621 19 C 2.814117 4.473271 3.384189 4.601010 3.962505 20 C 3.748644 2.973599 2.425649 3.976458 4.544643 21 O 4.814025 3.130357 2.673678 4.297076 5.300036 22 O 3.352286 5.616227 4.242015 5.376001 4.296188 23 O 3.687177 4.133040 2.809208 4.419549 4.367776 11 12 13 14 15 11 H 0.000000 12 H 4.931107 0.000000 13 H 4.312185 2.510710 0.000000 14 H 2.488922 4.311911 2.517609 0.000000 15 C 3.376797 3.276322 3.781752 3.662596 0.000000 16 H 4.401890 2.918124 3.925871 4.418910 1.092630 17 C 2.888916 3.759858 3.259599 2.557550 1.410187 18 H 3.673804 3.862677 2.881484 2.519095 2.233768 19 C 2.414399 5.086404 4.473154 2.923767 2.330716 20 C 3.275183 4.511059 5.092275 4.430706 1.488336 21 O 4.108366 5.145385 6.116237 5.566963 2.503237 22 O 2.710963 6.101227 5.087233 3.068873 3.539329 23 O 2.720710 5.422053 5.399986 4.068337 2.360733 16 17 18 19 20 16 H 0.000000 17 C 2.233986 0.000000 18 H 2.692257 1.092492 0.000000 19 C 3.343977 1.487772 2.249122 0.000000 20 C 2.247391 2.329478 3.347049 2.279889 0.000000 21 O 2.931808 3.538464 4.534995 3.407279 1.220694 22 O 4.530784 2.502730 2.932800 1.220362 3.407012 23 O 3.339627 2.359506 3.343027 1.409515 1.409825 21 22 23 21 O 0.000000 22 O 4.438354 0.000000 23 O 2.234606 2.234052 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 0.943427 -0.727506 1.455589 2 6 0 0.991431 0.794356 1.421207 3 6 0 1.400204 1.344845 0.098891 4 6 0 2.319598 0.646520 -0.683018 5 6 0 2.290068 -0.749782 -0.644083 6 6 0 1.338298 -1.364722 0.169168 7 1 0 1.261373 2.429883 -0.035766 8 1 0 -0.002093 1.220586 1.729118 9 1 0 1.739390 1.157648 2.180842 10 1 0 1.653083 -1.102332 2.245428 11 1 0 -0.081054 -1.074019 1.761915 12 1 0 2.939746 1.169865 -1.424865 13 1 0 2.889349 -1.339304 -1.352772 14 1 0 1.152988 -2.448626 0.093883 15 6 0 -0.286673 0.698602 -1.104842 16 1 0 0.068744 1.331498 -1.921520 17 6 0 -0.298889 -0.711504 -1.095876 18 1 0 0.059993 -1.360642 -1.897974 19 6 0 -1.436940 -1.132361 -0.234957 20 6 0 -1.413485 1.147395 -0.242274 21 8 0 -1.860045 2.232475 0.094295 22 8 0 -1.906219 -2.205619 0.107354 23 8 0 -2.079204 0.015691 0.271213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197055 0.8813205 0.6756329 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 470.5683816744 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999706 -0.018652 -0.000486 -0.015473 Ang= -2.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503877136273E-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 -0.000552053 -0.000763677 -0.000030298 2 6 -0.000148803 0.000431989 0.000049771 3 6 0.000004597 0.000092683 0.000453919 4 6 0.000036100 0.000588705 -0.000198562 5 6 -0.000087054 -0.000415088 -0.000209844 6 6 0.001032806 -0.000130274 0.000307348 7 1 -0.000067220 -0.000048518 -0.000211514 8 1 0.000060298 0.000324914 0.000052554 9 1 -0.000003596 0.000069614 0.000028606 10 1 -0.000149675 -0.000129821 -0.000098383 11 1 -0.000111244 -0.000126874 -0.000031416 12 1 0.000013856 0.000070787 0.000110700 13 1 0.000013973 -0.000057871 0.000140547 14 1 0.000149568 0.000116712 -0.000113216 15 6 0.000188983 -0.000011120 0.000016193 16 1 0.000036255 -0.000023005 -0.000167142 17 6 -0.000129577 0.000046943 -0.000192130 18 1 -0.000060301 0.000108341 0.000053727 19 6 0.000077986 -0.000366912 -0.000105224 20 6 -0.000073000 -0.000228411 -0.000002286 21 8 0.000077218 0.000408065 0.000048979 22 8 -0.000157990 0.000350819 0.000182324 23 8 -0.000151127 -0.000308000 -0.000084652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032806 RMS 0.000248814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818411 RMS 0.000125181 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 14 15 19 20 22 23 24 25 28 29 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05916 0.00047 0.00367 0.00775 0.01462 Eigenvalues --- 0.01637 0.01833 0.01996 0.02369 0.02692 Eigenvalues --- 0.02796 0.02990 0.03487 0.03565 0.03803 Eigenvalues --- 0.04361 0.04549 0.04590 0.05035 0.05452 Eigenvalues --- 0.06454 0.06905 0.07241 0.07373 0.08059 Eigenvalues --- 0.08528 0.08889 0.09192 0.09280 0.10018 Eigenvalues --- 0.11091 0.12215 0.12912 0.13987 0.15741 Eigenvalues --- 0.16018 0.17643 0.19228 0.19991 0.24892 Eigenvalues --- 0.25695 0.26305 0.27496 0.31133 0.31710 Eigenvalues --- 0.35161 0.35605 0.35657 0.36128 0.36157 Eigenvalues --- 0.36191 0.36198 0.36429 0.36644 0.36782 Eigenvalues --- 0.38357 0.38952 0.44427 0.50476 0.51239 Eigenvalues --- 0.63476 0.88765 0.951781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D32 D75 D53 1 0.49960 0.45599 -0.18693 0.17304 0.16796 D89 D31 D13 D10 D22 1 -0.16395 -0.15918 -0.15397 -0.14604 0.14525 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00375 0.01314 -0.00014 -0.05916 2 R2 0.02687 -0.01868 0.00032 0.00047 3 R3 -0.01619 0.00167 0.00012 0.00367 4 R4 -0.01402 0.00549 -0.00010 0.00775 5 R5 -0.00317 -0.00586 -0.00007 0.01462 6 R6 -0.00852 0.00792 -0.00003 0.01637 7 R7 -0.01434 0.00267 -0.00001 0.01833 8 R8 0.06645 -0.08834 -0.00009 0.01996 9 R9 -0.00867 -0.00257 0.00004 0.02369 10 R10 -0.25949 0.45599 0.00007 0.02692 11 R11 -0.04019 0.09185 -0.00001 0.02796 12 R12 -0.00817 0.00324 -0.00003 0.02990 13 R13 0.06506 -0.07593 0.00006 0.03487 14 R14 -0.00817 0.00444 -0.00006 0.03565 15 R15 -0.00868 0.00024 0.00010 0.03803 16 R16 -0.31853 0.49960 -0.00008 0.04361 17 R17 0.21637 -0.02144 -0.00008 0.04549 18 R18 -0.00550 -0.00170 0.00008 0.04590 19 R19 0.00456 -0.07999 -0.00008 0.05035 20 R20 0.01703 0.02189 0.00002 0.05452 21 R21 -0.00548 -0.00576 0.00003 0.06454 22 R22 0.01579 0.02246 0.00000 0.06905 23 R23 0.01530 0.01136 0.00001 0.07241 24 R24 -0.00239 0.02508 0.00005 0.07373 25 R25 0.01516 0.01099 0.00007 0.08059 26 R26 0.00344 0.02162 -0.00004 0.08528 27 A1 -0.00979 0.01314 -0.00026 0.08889 28 A2 -0.00082 -0.00128 -0.00017 0.09192 29 A3 -0.00094 0.00398 0.00001 0.09280 30 A4 -0.00895 0.00200 0.00004 0.10018 31 A5 0.00927 -0.00791 0.00016 0.11091 32 A6 0.01244 -0.01162 -0.00009 0.12215 33 A7 -0.03674 0.02959 0.00000 0.12912 34 A8 0.03637 -0.01998 0.00001 0.13987 35 A9 -0.00503 -0.00543 0.00000 0.15741 36 A10 -0.02406 0.00023 -0.00006 0.16018 37 A11 0.02950 -0.02406 0.00023 0.17643 38 A12 0.00226 0.01904 0.00026 0.19228 39 A13 -0.03599 0.03346 -0.00009 0.19991 40 A14 -0.00887 0.00296 -0.00011 0.24892 41 A15 0.05538 -0.05261 -0.00024 0.25695 42 A16 -0.01927 0.02320 0.00024 0.26305 43 A17 0.10354 -0.07369 -0.00010 0.27496 44 A18 0.00240 -0.02398 0.00082 0.31133 45 A19 -0.02646 0.02341 0.00073 0.31710 46 A20 0.00963 0.00450 0.00010 0.35161 47 A21 0.01901 -0.03155 0.00005 0.35605 48 A22 -0.02865 0.01931 0.00000 0.35657 49 A23 0.01674 -0.03013 0.00007 0.36128 50 A24 0.01363 0.00734 -0.00008 0.36157 51 A25 -0.03836 0.04197 -0.00011 0.36191 52 A26 -0.01126 0.00576 -0.00001 0.36198 53 A27 0.03747 -0.05614 -0.00013 0.36429 54 A28 -0.01493 0.01065 0.00001 0.36644 55 A29 0.09005 -0.07042 -0.00004 0.36782 56 A30 0.03647 -0.02205 -0.00024 0.38357 57 A31 -0.03794 0.07285 -0.00030 0.38952 58 A32 0.09239 -0.07235 -0.00047 0.44427 59 A33 -0.00656 -0.00151 -0.00010 0.50476 60 A34 0.08581 -0.07550 0.00032 0.51239 61 A35 -0.05065 0.04297 -0.00014 0.63476 62 A36 -0.02334 0.00877 -0.00058 0.88765 63 A37 -0.01493 0.02446 0.00010 0.95178 64 A38 0.02277 -0.02206 0.000001000.00000 65 A39 0.07050 -0.08259 0.000001000.00000 66 A40 0.07486 -0.03599 0.000001000.00000 67 A41 -0.05395 0.05069 0.000001000.00000 68 A42 -0.00353 0.01188 0.000001000.00000 69 A43 -0.02747 0.00976 0.000001000.00000 70 A44 -0.03026 0.01015 0.000001000.00000 71 A45 0.01875 -0.01236 0.000001000.00000 72 A46 0.01152 0.00221 0.000001000.00000 73 A47 -0.09014 0.05161 0.000001000.00000 74 A48 0.02033 -0.04015 0.000001000.00000 75 A49 0.07959 0.01186 0.000001000.00000 76 A50 -0.02946 0.01221 0.000001000.00000 77 A51 0.02355 -0.01899 0.000001000.00000 78 A52 0.00593 0.00674 0.000001000.00000 79 A53 -0.02326 -0.00434 0.000001000.00000 80 D1 0.00949 0.00776 0.000001000.00000 81 D2 -0.02117 0.01445 0.000001000.00000 82 D3 -0.00066 0.02291 0.000001000.00000 83 D4 -0.00878 0.01792 0.000001000.00000 84 D5 -0.03944 0.02461 0.000001000.00000 85 D6 -0.01894 0.03308 0.000001000.00000 86 D7 0.00523 0.00542 0.000001000.00000 87 D8 -0.02543 0.01212 0.000001000.00000 88 D9 -0.00493 0.02058 0.000001000.00000 89 D10 0.13537 -0.14604 0.000001000.00000 90 D11 -0.04232 0.01391 0.000001000.00000 91 D12 0.01647 -0.04001 0.000001000.00000 92 D13 0.14866 -0.15397 0.000001000.00000 93 D14 -0.02903 0.00598 0.000001000.00000 94 D15 0.02976 -0.04795 0.000001000.00000 95 D16 0.13408 -0.13722 0.000001000.00000 96 D17 -0.04361 0.02272 0.000001000.00000 97 D18 0.01519 -0.03120 0.000001000.00000 98 D19 -0.18117 0.14096 0.000001000.00000 99 D20 -0.00506 -0.02394 0.000001000.00000 100 D21 -0.03515 0.03117 0.000001000.00000 101 D22 -0.18333 0.14525 0.000001000.00000 102 D23 -0.00723 -0.01966 0.000001000.00000 103 D24 -0.03732 0.03546 0.000001000.00000 104 D25 -0.18989 0.13590 0.000001000.00000 105 D26 -0.01379 -0.02900 0.000001000.00000 106 D27 -0.04388 0.02611 0.000001000.00000 107 D28 0.03795 0.00016 0.000001000.00000 108 D29 -0.00043 0.02399 0.000001000.00000 109 D30 0.02347 0.00625 0.000001000.00000 110 D31 0.21524 -0.15918 0.000001000.00000 111 D32 0.23191 -0.18693 0.000001000.00000 112 D33 0.03311 0.00894 0.000001000.00000 113 D34 0.04978 -0.01881 0.000001000.00000 114 D35 0.09582 -0.06026 0.000001000.00000 115 D36 0.11248 -0.08801 0.000001000.00000 116 D37 0.02180 -0.01361 0.000001000.00000 117 D38 0.00199 0.00392 0.000001000.00000 118 D39 0.01875 -0.00073 0.000001000.00000 119 D40 0.01770 -0.00477 0.000001000.00000 120 D41 -0.00210 0.01275 0.000001000.00000 121 D42 0.01465 0.00810 0.000001000.00000 122 D43 0.01729 0.00207 0.000001000.00000 123 D44 -0.00251 0.01959 0.000001000.00000 124 D45 0.01424 0.01495 0.000001000.00000 125 D46 -0.05535 0.00952 0.000001000.00000 126 D47 -0.04261 -0.01300 0.000001000.00000 127 D48 -0.07105 0.03364 0.000001000.00000 128 D49 -0.05831 0.01112 0.000001000.00000 129 D50 -0.11333 0.14163 0.000001000.00000 130 D51 0.07245 -0.02539 0.000001000.00000 131 D52 -0.02272 0.04162 0.000001000.00000 132 D53 -0.12640 0.16796 0.000001000.00000 133 D54 0.05938 0.00093 0.000001000.00000 134 D55 -0.03580 0.06794 0.000001000.00000 135 D56 0.00513 0.01477 0.000001000.00000 136 D57 -0.01933 0.03109 0.000001000.00000 137 D58 -0.02719 0.02244 0.000001000.00000 138 D59 0.01786 -0.00333 0.000001000.00000 139 D60 -0.00660 0.01300 0.000001000.00000 140 D61 -0.01446 0.00435 0.000001000.00000 141 D62 0.01229 0.00124 0.000001000.00000 142 D63 -0.01217 0.01756 0.000001000.00000 143 D64 -0.02003 0.00891 0.000001000.00000 144 D65 -0.05517 0.04365 0.000001000.00000 145 D66 -0.02734 0.03289 0.000001000.00000 146 D67 -0.02970 0.02602 0.000001000.00000 147 D68 -0.01428 -0.00527 0.000001000.00000 148 D69 -0.10009 0.09763 0.000001000.00000 149 D70 0.07754 -0.04974 0.000001000.00000 150 D71 0.07845 -0.08168 0.000001000.00000 151 D72 -0.00736 0.02121 0.000001000.00000 152 D73 0.17027 -0.12615 0.000001000.00000 153 D74 -0.10200 0.07014 0.000001000.00000 154 D75 -0.18781 0.17304 0.000001000.00000 155 D76 -0.01018 0.02567 0.000001000.00000 156 D77 -0.04422 -0.00924 0.000001000.00000 157 D78 -0.03677 -0.03376 0.000001000.00000 158 D79 -0.13817 0.12486 0.000001000.00000 159 D80 -0.19977 0.11982 0.000001000.00000 160 D81 -0.19232 0.09530 0.000001000.00000 161 D82 0.03988 -0.02837 0.000001000.00000 162 D83 -0.02171 -0.03341 0.000001000.00000 163 D84 -0.01426 -0.05793 0.000001000.00000 164 D85 0.08602 -0.04669 0.000001000.00000 165 D86 0.08419 -0.01996 0.000001000.00000 166 D87 0.03312 -0.01213 0.000001000.00000 167 D88 0.03129 0.01460 0.000001000.00000 168 D89 0.20885 -0.16395 0.000001000.00000 169 D90 0.20702 -0.13722 0.000001000.00000 170 D91 -0.04036 -0.05107 0.000001000.00000 171 D92 -0.04182 -0.02996 0.000001000.00000 172 D93 0.10147 0.00868 0.000001000.00000 173 D94 0.03403 0.06705 0.000001000.00000 174 D95 0.03986 0.04769 0.000001000.00000 RFO step: Lambda0=3.264262226D-07 Lambda=-1.73245197D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04952712 RMS(Int)= 0.00129119 Iteration 2 RMS(Cart)= 0.00158738 RMS(Int)= 0.00054257 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00054257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87807 -0.00081 0.00000 -0.00920 -0.00905 2.86902 R2 2.81363 0.00082 0.00000 0.01013 0.01051 2.82414 R3 2.12790 0.00008 0.00000 0.00121 0.00121 2.12910 R4 2.12413 0.00001 0.00000 0.00007 0.00007 2.12419 R5 2.81477 0.00008 0.00000 0.00184 0.00142 2.81619 R6 2.12422 -0.00013 0.00000 -0.00044 0.00026 2.12448 R7 2.12833 -0.00005 0.00000 -0.00082 -0.00082 2.12751 R8 2.63502 0.00019 0.00000 0.00043 0.00058 2.63560 R9 2.08274 0.00001 0.00000 0.00042 0.00042 2.08317 R10 4.10212 -0.00016 0.00000 0.00072 0.00005 4.10218 R11 2.64025 -0.00055 0.00000 -0.00398 -0.00354 2.63670 R12 2.07768 -0.00004 0.00000 -0.00012 -0.00012 2.07756 R13 2.63574 -0.00014 0.00000 -0.00254 -0.00228 2.63346 R14 2.07776 -0.00004 0.00000 -0.00032 -0.00032 2.07745 R15 2.08287 0.00009 0.00000 0.00066 0.00066 2.08352 R16 4.10006 -0.00011 0.00000 0.00546 0.00525 4.10531 R17 4.58381 -0.00006 0.00000 -0.02675 -0.02619 4.55763 R18 2.06477 0.00003 0.00000 0.00018 0.00018 2.06496 R19 2.66487 -0.00006 0.00000 -0.00017 -0.00071 2.66415 R20 2.81255 0.00006 0.00000 0.00025 0.00005 2.81260 R21 2.06451 0.00002 0.00000 0.00073 0.00073 2.06524 R22 2.81148 0.00015 0.00000 0.00367 0.00335 2.81483 R23 2.30615 0.00041 0.00000 0.00223 0.00223 2.30838 R24 2.66360 0.00008 0.00000 0.00180 0.00157 2.66517 R25 2.30678 -0.00038 0.00000 -0.00151 -0.00151 2.30526 R26 2.66418 -0.00020 0.00000 -0.00127 -0.00110 2.66308 A1 1.98208 -0.00005 0.00000 -0.00255 -0.00316 1.97892 A2 1.90561 -0.00013 0.00000 -0.00362 -0.00342 1.90219 A3 1.92082 -0.00006 0.00000 -0.00376 -0.00358 1.91724 A4 1.87176 0.00015 0.00000 0.00531 0.00569 1.87745 A5 1.92330 0.00012 0.00000 0.00505 0.00502 1.92832 A6 1.85525 -0.00002 0.00000 -0.00013 -0.00026 1.85499 A7 1.98012 0.00004 0.00000 0.00318 0.00285 1.98297 A8 1.92288 -0.00003 0.00000 -0.00901 -0.00824 1.91463 A9 1.90501 -0.00010 0.00000 -0.00083 -0.00078 1.90423 A10 1.92367 0.00002 0.00000 0.00406 0.00315 1.92682 A11 1.87266 0.00003 0.00000 0.00165 0.00189 1.87455 A12 1.85450 0.00003 0.00000 0.00109 0.00128 1.85577 A13 2.08710 0.00003 0.00000 0.00647 0.00670 2.09380 A14 2.02387 -0.00006 0.00000 -0.00501 -0.00520 2.01867 A15 1.74060 0.00003 0.00000 0.00505 0.00391 1.74452 A16 2.10317 0.00001 0.00000 0.00033 0.00042 2.10360 A17 1.62315 -0.00001 0.00000 -0.01313 -0.01291 1.61025 A18 1.69859 0.00003 0.00000 0.00406 0.00465 1.70325 A19 2.06115 0.00007 0.00000 0.00179 0.00146 2.06261 A20 2.10817 0.00001 0.00000 -0.00080 -0.00065 2.10752 A21 2.10184 -0.00008 0.00000 -0.00245 -0.00236 2.09948 A22 2.06155 -0.00005 0.00000 -0.00136 -0.00156 2.05999 A23 2.10176 0.00000 0.00000 -0.00054 -0.00048 2.10128 A24 2.10756 0.00004 0.00000 0.00149 0.00158 2.10914 A25 2.08985 -0.00001 0.00000 -0.00245 -0.00235 2.08750 A26 2.02116 0.00005 0.00000 0.00457 0.00460 2.02576 A27 1.74649 -0.00011 0.00000 -0.01032 -0.01144 1.73506 A28 2.10420 -0.00004 0.00000 -0.00412 -0.00412 2.10008 A29 1.61302 0.00012 0.00000 0.01394 0.01415 1.62717 A30 1.70054 0.00000 0.00000 0.00080 0.00138 1.70192 A31 1.85481 0.00004 0.00000 0.02691 0.02457 1.87939 A32 1.56005 -0.00001 0.00000 0.01457 0.01526 1.57531 A33 1.87643 0.00000 0.00000 -0.00556 -0.00658 1.86985 A34 1.74893 0.00000 0.00000 -0.02275 -0.02312 1.72580 A35 2.19787 0.00001 0.00000 0.00006 -0.00008 2.19779 A36 2.09993 0.00002 0.00000 0.00295 0.00331 2.10324 A37 1.86636 -0.00002 0.00000 0.00256 0.00257 1.86894 A38 1.87363 -0.00008 0.00000 0.00612 0.00452 1.87815 A39 1.57211 -0.00004 0.00000 -0.02159 -0.02036 1.55175 A40 1.72607 0.00016 0.00000 0.03306 0.03290 1.75897 A41 2.19769 0.00003 0.00000 0.00152 0.00132 2.19901 A42 1.86833 -0.00004 0.00000 -0.00300 -0.00276 1.86558 A43 2.10372 0.00000 0.00000 -0.00525 -0.00521 2.09850 A44 2.35356 0.00004 0.00000 0.00040 0.00056 2.35412 A45 1.90282 0.00000 0.00000 0.00112 0.00080 1.90361 A46 2.02681 -0.00004 0.00000 -0.00152 -0.00136 2.02545 A47 1.61040 -0.00001 0.00000 -0.00159 -0.00359 1.60680 A48 1.53274 0.00004 0.00000 0.06387 0.06495 1.59769 A49 1.57376 -0.00004 0.00000 -0.08855 -0.08804 1.48572 A50 2.35293 0.00009 0.00000 0.00044 0.00012 2.35306 A51 1.90343 0.00010 0.00000 -0.00005 -0.00038 1.90305 A52 2.02682 -0.00020 0.00000 -0.00039 0.00025 2.02707 A53 1.88374 -0.00004 0.00000 -0.00051 -0.00030 1.88344 D1 0.01844 0.00000 0.00000 -0.05308 -0.05311 -0.03467 D2 2.18449 0.00003 0.00000 -0.05235 -0.05324 2.13125 D3 -2.06869 -0.00001 0.00000 -0.05664 -0.05681 -2.12550 D4 2.10611 0.00005 0.00000 -0.05053 -0.05033 2.05579 D5 -2.01102 0.00009 0.00000 -0.04980 -0.05046 -2.06148 D6 0.01898 0.00005 0.00000 -0.05409 -0.05403 -0.03504 D7 -2.14697 -0.00008 0.00000 -0.05493 -0.05463 -2.20160 D8 0.01908 -0.00004 0.00000 -0.05420 -0.05476 -0.03568 D9 2.04908 -0.00008 0.00000 -0.05849 -0.05833 1.99075 D10 0.56181 0.00000 0.00000 0.03601 0.03589 0.59770 D11 -2.96508 -0.00004 0.00000 0.02971 0.02996 -2.93512 D12 -1.16036 -0.00008 0.00000 0.02643 0.02671 -1.13365 D13 -1.54503 0.00009 0.00000 0.03846 0.03823 -1.50681 D14 1.21127 0.00006 0.00000 0.03216 0.03229 1.24356 D15 3.01598 0.00002 0.00000 0.02888 0.02904 3.04502 D16 2.72588 -0.00003 0.00000 0.03307 0.03272 2.75860 D17 -0.80100 -0.00006 0.00000 0.02677 0.02679 -0.77422 D18 1.00371 -0.00011 0.00000 0.02349 0.02354 1.02725 D19 -0.58879 0.00005 0.00000 0.04298 0.04324 -0.54555 D20 2.94116 0.00010 0.00000 0.03820 0.03805 2.97921 D21 1.14106 0.00007 0.00000 0.03225 0.03212 1.17319 D22 -2.75441 0.00005 0.00000 0.04936 0.04955 -2.70486 D23 0.77554 0.00010 0.00000 0.04458 0.04437 0.81991 D24 -1.02456 0.00006 0.00000 0.03863 0.03844 -0.98612 D25 1.51671 -0.00002 0.00000 0.04504 0.04534 1.56205 D26 -1.23653 0.00003 0.00000 0.04026 0.04015 -1.19637 D27 -3.03663 -0.00001 0.00000 0.03431 0.03423 -3.00240 D28 -1.42963 -0.00013 0.00000 -0.07953 -0.07901 -1.50865 D29 0.76869 -0.00008 0.00000 -0.07901 -0.07903 0.68966 D30 2.79218 -0.00001 0.00000 -0.07442 -0.07450 2.71769 D31 0.60184 0.00001 0.00000 -0.00700 -0.00720 0.59464 D32 -2.70503 -0.00003 0.00000 -0.01723 -0.01767 -2.72270 D33 -2.94599 -0.00005 0.00000 -0.00310 -0.00292 -2.94891 D34 0.03033 -0.00009 0.00000 -0.01333 -0.01339 0.01693 D35 -1.19522 -0.00002 0.00000 -0.00628 -0.00525 -1.20047 D36 1.78109 -0.00006 0.00000 -0.01650 -0.01572 1.76537 D37 2.95636 -0.00002 0.00000 0.06353 0.06323 3.01959 D38 -1.09753 -0.00001 0.00000 0.06800 0.06757 -1.02995 D39 0.84921 -0.00004 0.00000 0.05971 0.05914 0.90835 D40 -1.22021 0.00001 0.00000 0.06797 0.06777 -1.15245 D41 1.00909 0.00002 0.00000 0.07244 0.07211 1.08120 D42 2.95583 -0.00001 0.00000 0.06415 0.06367 3.01950 D43 0.89649 0.00003 0.00000 0.06648 0.06648 0.96297 D44 3.12579 0.00003 0.00000 0.07095 0.07082 -3.08657 D45 -1.21065 0.00001 0.00000 0.06266 0.06239 -1.14827 D46 0.00569 0.00000 0.00000 -0.01396 -0.01391 -0.00822 D47 2.98053 -0.00003 0.00000 -0.01658 -0.01677 2.96376 D48 -2.97124 0.00003 0.00000 -0.00393 -0.00365 -2.97490 D49 0.00360 0.00000 0.00000 -0.00655 -0.00652 -0.00292 D50 -0.60054 0.00006 0.00000 0.00031 0.00054 -0.60000 D51 2.94488 0.00008 0.00000 0.00496 0.00477 2.94965 D52 1.19784 0.00001 0.00000 -0.00383 -0.00478 1.19306 D53 2.70838 0.00009 0.00000 0.00314 0.00362 2.71201 D54 -0.02938 0.00011 0.00000 0.00780 0.00786 -0.02152 D55 -1.77642 0.00004 0.00000 -0.00100 -0.00170 -1.77812 D56 1.04426 0.00007 0.00000 0.07127 0.07146 1.11572 D57 -3.00573 0.00006 0.00000 0.06584 0.06596 -2.93977 D58 -0.89458 0.00007 0.00000 0.05970 0.05970 -0.83487 D59 -1.06377 0.00006 0.00000 0.07216 0.07246 -0.99131 D60 1.16942 0.00006 0.00000 0.06673 0.06696 1.23638 D61 -3.00261 0.00007 0.00000 0.06059 0.06070 -2.94191 D62 3.10323 0.00009 0.00000 0.07377 0.07387 -3.10608 D63 -0.94676 0.00008 0.00000 0.06833 0.06837 -0.87839 D64 1.16439 0.00010 0.00000 0.06219 0.06212 1.22651 D65 -0.11043 0.00004 0.00000 0.11081 0.11126 0.00083 D66 -2.46274 -0.00006 0.00000 0.10919 0.10814 -2.35460 D67 1.79339 0.00014 0.00000 0.10693 0.10871 1.90210 D68 0.03164 -0.00014 0.00000 -0.08431 -0.08412 -0.05248 D69 -1.76920 -0.00003 0.00000 -0.06138 -0.06142 -1.83062 D70 1.87092 -0.00001 0.00000 -0.04593 -0.04636 1.82456 D71 1.81884 -0.00015 0.00000 -0.06947 -0.06926 1.74958 D72 0.01800 -0.00004 0.00000 -0.04654 -0.04656 -0.02857 D73 -2.62507 -0.00002 0.00000 -0.03110 -0.03150 -2.65657 D74 -1.83369 -0.00013 0.00000 -0.05745 -0.05650 -1.89019 D75 2.64866 -0.00002 0.00000 -0.03451 -0.03380 2.61486 D76 0.00559 0.00000 0.00000 -0.01907 -0.01874 -0.01315 D77 1.19210 0.00002 0.00000 0.02400 0.02442 1.21652 D78 -1.95201 0.00003 0.00000 0.02984 0.03074 -1.92127 D79 -2.02795 -0.00001 0.00000 -0.06866 -0.06845 -2.09640 D80 -0.47146 0.00003 0.00000 0.01982 0.01966 -0.45180 D81 2.66761 0.00003 0.00000 0.02566 0.02598 2.69359 D82 1.59016 -0.00003 0.00000 -0.07886 -0.07920 1.51096 D83 -3.13653 0.00001 0.00000 0.00962 0.00890 -3.12763 D84 0.00254 0.00001 0.00000 0.01546 0.01522 0.01776 D85 -1.21007 -0.00007 0.00000 0.03602 0.03499 -1.17508 D86 1.93107 -0.00005 0.00000 0.03546 0.03365 1.96472 D87 3.13005 -0.00004 0.00000 0.01733 0.01781 -3.13532 D88 -0.01199 -0.00002 0.00000 0.01677 0.01647 0.00448 D89 0.45473 -0.00002 0.00000 0.02950 0.02965 0.48438 D90 -2.68731 -0.00001 0.00000 0.02894 0.02830 -2.65901 D91 0.01355 0.00003 0.00000 -0.00701 -0.00689 0.00667 D92 -3.12840 0.00004 0.00000 -0.00745 -0.00795 -3.13634 D93 -1.62378 0.00000 0.00000 0.02740 0.02930 -1.59448 D94 -0.01006 -0.00003 0.00000 -0.00492 -0.00483 -0.01489 D95 3.12954 -0.00002 0.00000 -0.00030 0.00016 3.12971 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.207220 0.001800 NO RMS Displacement 0.049535 0.001200 NO Predicted change in Energy=-1.071428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138995 0.806682 -0.204493 2 6 0 -1.172157 -0.711055 -0.185372 3 6 0 0.149813 -1.333438 0.107764 4 6 0 1.323935 -0.696638 -0.293613 5 6 0 1.354085 0.698269 -0.281854 6 6 0 0.204357 1.374758 0.121284 7 1 0 0.136050 -2.420900 0.287886 8 1 0 -1.943633 -1.064005 0.552284 9 1 0 -1.504211 -1.085098 -1.193996 10 1 0 -1.419726 1.166528 -1.234587 11 1 0 -1.918674 1.214341 0.495121 12 1 0 2.248558 -1.269972 -0.451832 13 1 0 2.302117 1.235367 -0.427806 14 1 0 0.236892 2.458919 0.319169 15 6 0 0.411744 -0.704743 2.168931 16 1 0 1.304955 -1.328840 2.250979 17 6 0 0.383629 0.704742 2.180025 18 1 0 1.247749 1.363491 2.297203 19 6 0 -0.944845 1.106846 2.720593 20 6 0 -0.889816 -1.172330 2.718957 21 8 0 -1.386519 -2.263871 2.942479 22 8 0 -1.499312 2.172929 2.940124 23 8 0 -1.686712 -0.052223 3.029252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518220 0.000000 3 C 2.517667 1.490266 0.000000 4 C 2.886856 2.498480 1.394698 0.000000 5 C 2.496635 2.894374 2.393723 1.395282 0.000000 6 C 1.494469 2.517826 2.708780 2.390874 1.393568 7 H 3.505062 2.204302 1.102364 2.173083 3.396679 8 H 2.172469 1.124226 2.157013 3.395217 3.830971 9 H 2.165948 1.125829 2.119445 2.993326 3.490309 10 H 1.126674 2.165055 3.242713 3.447390 2.970016 11 H 1.124075 2.174284 3.304522 3.845577 3.403083 12 H 3.981103 3.476302 2.172995 1.099396 2.168628 13 H 3.474895 3.989726 3.393820 2.169675 1.099337 14 H 2.212957 3.505527 3.799244 3.393333 2.170078 15 C 3.212839 2.837520 2.170778 2.626077 2.977045 16 H 4.069728 3.528958 2.434697 2.622021 3.244507 17 C 2.831024 3.165446 2.916010 2.994483 2.646256 18 H 3.502152 4.040157 3.643150 3.310932 2.665589 19 C 2.946849 3.435268 3.739003 4.181550 3.803512 20 C 3.539087 2.954254 2.815158 3.768628 4.187970 21 O 4.403748 3.498663 3.355836 4.502786 5.165415 22 O 3.447473 4.265339 4.799634 5.163545 4.549465 23 O 3.390400 3.321540 3.680955 4.529978 4.557752 6 7 8 9 10 6 C 0.000000 7 H 3.799927 0.000000 8 H 3.278291 2.497229 0.000000 9 H 3.271095 2.582789 1.800841 0.000000 10 H 2.125886 4.196189 2.905627 2.253577 0.000000 11 H 2.161655 4.180887 2.279200 2.883109 1.800868 12 H 3.391433 2.516845 4.315685 3.829917 4.472756 13 H 2.172907 4.309565 4.926874 4.523245 3.808904 14 H 1.102553 4.880962 4.149703 4.228613 2.613200 15 C 2.925781 2.561158 2.879309 3.889066 4.294167 16 H 3.613359 2.532324 3.675463 4.451817 5.079362 17 C 2.172435 3.662120 3.345767 4.260456 3.889076 18 H 2.413176 4.426607 4.372917 5.075170 4.430323 19 C 2.854619 4.419433 3.226722 4.521229 3.984033 20 C 3.799050 2.919150 2.411791 3.961855 4.624021 21 O 4.871310 3.064268 2.731866 4.302765 5.405241 22 O 3.389015 5.550859 4.046844 5.263622 4.295042 23 O 3.750826 4.055635 2.687951 4.351547 4.442629 11 12 13 14 15 11 H 0.000000 12 H 4.943112 0.000000 13 H 4.320569 2.506027 0.000000 14 H 2.495276 4.306492 2.514002 0.000000 15 C 3.451865 3.249887 3.752410 3.668917 0.000000 16 H 4.465713 2.863397 3.839971 4.384036 1.092728 17 C 2.898136 3.782079 3.280692 2.561534 1.409809 18 H 3.646366 3.936234 2.924685 2.476775 2.234491 19 C 2.431589 5.090321 4.524566 2.998574 2.329489 20 C 3.420555 4.462379 5.087982 4.496045 1.488363 21 O 4.286107 5.071781 6.099961 5.641097 2.502600 22 O 2.659472 6.116000 5.164575 3.156834 3.539473 23 O 2.842501 5.393255 5.433221 4.165410 2.359968 16 17 18 19 20 16 H 0.000000 17 C 2.233681 0.000000 18 H 2.693336 1.092880 0.000000 19 C 3.348836 1.489545 2.247798 0.000000 20 C 2.249559 2.331417 3.343269 2.279840 0.000000 21 O 2.931976 3.539410 4.529184 3.406764 1.219893 22 O 4.538857 2.505751 2.935112 1.221540 3.407515 23 O 3.344477 2.362306 3.339342 1.410346 1.409243 21 22 23 21 O 0.000000 22 O 4.438235 0.000000 23 O 2.233614 2.234808 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.011727 -0.814086 1.408776 2 6 0 0.923569 0.700368 1.469174 3 6 0 1.316527 1.372409 0.198412 4 6 0 2.279052 0.792424 -0.627631 5 6 0 2.334621 -0.599988 -0.697714 6 6 0 1.430424 -1.330951 0.070500 7 1 0 1.114943 2.455048 0.148787 8 1 0 -0.115073 1.007827 1.770133 9 1 0 1.611733 1.077624 2.276392 10 1 0 1.770893 -1.167442 2.162566 11 1 0 0.029253 -1.266138 1.715271 12 1 0 2.862057 1.406654 -1.328700 13 1 0 2.959060 -1.094280 -1.455536 14 1 0 1.315498 -2.416069 -0.087403 15 6 0 -0.305262 0.719552 -1.088389 16 1 0 0.052897 1.379006 -1.882679 17 6 0 -0.278041 -0.689853 -1.108319 18 1 0 0.081542 -1.313754 -1.930409 19 6 0 -1.400991 -1.156587 -0.248151 20 6 0 -1.454227 1.122578 -0.232425 21 8 0 -1.937475 2.188305 0.112299 22 8 0 -1.831931 -2.248615 0.089378 23 8 0 -2.083995 -0.035151 0.266595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204762 0.8791570 0.6747039 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 470.4525598822 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999605 -0.021340 0.000306 -0.018312 Ang= -3.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502819041646E-01 A.U. after 15 cycles NFock= 14 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 0.002852767 0.003382067 0.000361301 2 6 0.000418446 -0.002011431 0.000070936 3 6 0.000049449 -0.000326913 -0.000016564 4 6 -0.000376630 -0.002071491 0.000229321 5 6 -0.000210121 0.001193081 0.000177149 6 6 -0.004073618 0.000136966 -0.000557225 7 1 0.000221994 -0.000012760 0.000025232 8 1 0.000200910 -0.000803905 -0.000034611 9 1 0.000019015 -0.000429254 -0.000148835 10 1 0.000615370 0.000598095 0.000473153 11 1 0.000662365 0.000625669 0.000130791 12 1 0.000005250 -0.000309246 -0.000216168 13 1 0.000043734 0.000157098 -0.000117670 14 1 -0.000572857 -0.000406677 -0.000129059 15 6 -0.000210838 -0.000009372 0.000346697 16 1 -0.000237000 -0.000049330 -0.000005073 17 6 -0.000315009 0.000421261 0.000644318 18 1 -0.000071522 -0.000107488 -0.000178524 19 6 -0.000736371 0.001322254 -0.000204805 20 6 0.000587908 0.001144356 -0.000969488 21 8 -0.000454649 -0.001214042 0.000441062 22 8 0.001217127 -0.002108935 -0.000164834 23 8 0.000364282 0.000879996 -0.000157103 ------------------------------------------------------------------- Cartesian Forces: Max 0.004073618 RMS 0.000970960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004169651 RMS 0.000536517 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 13 14 15 17 18 19 22 23 24 25 27 28 29 30 31 32 33 34 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 --- -0.05665 0.00126 0.00372 0.00690 0.01464 Eigenvalues --- 0.01548 0.01758 0.01968 0.02345 0.02599 Eigenvalues --- 0.02789 0.02976 0.03428 0.03545 0.03762 Eigenvalues --- 0.04343 0.04430 0.04583 0.05012 0.05447 Eigenvalues --- 0.06457 0.06916 0.07264 0.07354 0.08029 Eigenvalues --- 0.08472 0.08997 0.09225 0.09321 0.10020 Eigenvalues --- 0.11154 0.12302 0.12878 0.14037 0.15714 Eigenvalues --- 0.16002 0.17636 0.19294 0.19907 0.24887 Eigenvalues --- 0.25724 0.26451 0.27587 0.31420 0.32395 Eigenvalues --- 0.35165 0.35614 0.35662 0.36131 0.36164 Eigenvalues --- 0.36198 0.36204 0.36428 0.36645 0.36779 Eigenvalues --- 0.38361 0.39117 0.44646 0.50606 0.51406 Eigenvalues --- 0.63691 0.88907 0.953281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D32 D75 D53 1 0.50326 0.45524 -0.17940 0.17728 0.17411 D89 D31 D13 D50 D10 1 -0.16929 -0.15480 -0.14531 0.14379 -0.14268 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00366 0.00703 0.00016 -0.05665 2 R2 0.02389 -0.01150 -0.00034 0.00126 3 R3 -0.01606 0.00198 -0.00005 0.00372 4 R4 -0.01381 0.00465 -0.00045 0.00690 5 R5 -0.00097 -0.00838 0.00006 0.01464 6 R6 -0.00904 0.00715 -0.00001 0.01548 7 R7 -0.01405 0.00135 0.00016 0.01758 8 R8 0.06582 -0.08738 0.00006 0.01968 9 R9 -0.00857 -0.00284 -0.00008 0.02345 10 R10 -0.25814 0.45524 -0.00028 0.02599 11 R11 -0.04002 0.09106 0.00020 0.02789 12 R12 -0.00804 0.00321 -0.00023 0.02976 13 R13 0.06501 -0.07979 -0.00001 0.03428 14 R14 -0.00803 0.00406 0.00005 0.03545 15 R15 -0.00860 0.00045 0.00002 0.03762 16 R16 -0.31705 0.50326 0.00019 0.04343 17 R17 0.22184 -0.02734 -0.00007 0.04430 18 R18 -0.00542 -0.00208 0.00006 0.04583 19 R19 0.00523 -0.08454 -0.00004 0.05012 20 R20 0.01573 0.02089 0.00003 0.05447 21 R21 -0.00544 -0.00622 -0.00007 0.06457 22 R22 0.01564 0.02103 -0.00015 0.06916 23 R23 0.01502 0.01053 0.00006 0.07264 24 R24 -0.00205 0.02208 -0.00027 0.07354 25 R25 0.01515 0.00998 0.00011 0.08029 26 R26 0.00352 0.01943 -0.00009 0.08472 27 A1 -0.01007 0.01412 0.00105 0.08997 28 A2 0.00018 -0.00672 -0.00018 0.09225 29 A3 -0.00098 0.00355 -0.00016 0.09321 30 A4 -0.00974 0.00327 -0.00046 0.10020 31 A5 0.00954 -0.00551 -0.00057 0.11154 32 A6 0.01226 -0.01043 0.00018 0.12302 33 A7 -0.03550 0.02754 -0.00007 0.12878 34 A8 0.03389 -0.01281 -0.00001 0.14037 35 A9 -0.00440 -0.00872 -0.00006 0.15714 36 A10 -0.02201 0.00093 0.00017 0.16002 37 A11 0.02803 -0.02527 -0.00012 0.17636 38 A12 0.00221 0.01754 -0.00040 0.19294 39 A13 -0.03549 0.03382 -0.00006 0.19907 40 A14 -0.00877 0.00126 0.00020 0.24887 41 A15 0.05634 -0.05416 0.00076 0.25724 42 A16 -0.01875 0.02009 -0.00122 0.26451 43 A17 0.10258 -0.07063 0.00057 0.27587 44 A18 0.00143 -0.01584 0.00141 0.31420 45 A19 -0.02659 0.02240 0.00458 0.32395 46 A20 0.00962 0.00665 -0.00042 0.35165 47 A21 0.01929 -0.03238 -0.00035 0.35614 48 A22 -0.02835 0.01821 0.00029 0.35662 49 A23 0.01664 -0.03164 -0.00007 0.36131 50 A24 0.01342 0.00932 0.00036 0.36164 51 A25 -0.03848 0.04262 0.00016 0.36198 52 A26 -0.01129 0.00408 -0.00066 0.36204 53 A27 0.03866 -0.05366 0.00033 0.36428 54 A28 -0.01537 0.01066 -0.00001 0.36645 55 A29 0.08869 -0.07125 0.00005 0.36779 56 A30 0.03614 -0.01920 0.00070 0.38361 57 A31 -0.04051 0.06918 0.00219 0.39117 58 A32 0.09190 -0.07360 0.00234 0.44646 59 A33 -0.00667 0.00119 0.00054 0.50606 60 A34 0.08668 -0.07818 -0.00102 0.51406 61 A35 -0.05064 0.04358 0.00002 0.63691 62 A36 -0.02372 0.00863 0.00270 0.88907 63 A37 -0.01251 0.02275 -0.00124 0.95328 64 A38 0.02200 -0.02581 0.000001000.00000 65 A39 0.07031 -0.07926 0.000001000.00000 66 A40 0.07439 -0.03928 0.000001000.00000 67 A41 -0.05331 0.05152 0.000001000.00000 68 A42 -0.00562 0.01368 0.000001000.00000 69 A43 -0.02792 0.01094 0.000001000.00000 70 A44 -0.03015 0.01064 0.000001000.00000 71 A45 0.01910 -0.01276 0.000001000.00000 72 A46 0.01105 0.00216 0.000001000.00000 73 A47 -0.08601 0.05284 0.000001000.00000 74 A48 0.01441 -0.04347 0.000001000.00000 75 A49 0.08607 0.01571 0.000001000.00000 76 A50 -0.02758 0.01238 0.000001000.00000 77 A51 0.02194 -0.01712 0.000001000.00000 78 A52 0.00562 0.00481 0.000001000.00000 79 A53 -0.02257 -0.00538 0.000001000.00000 80 D1 0.01466 0.00281 0.000001000.00000 81 D2 -0.01398 0.01421 0.000001000.00000 82 D3 0.00520 0.02314 0.000001000.00000 83 D4 -0.00403 0.01137 0.000001000.00000 84 D5 -0.03266 0.02278 0.000001000.00000 85 D6 -0.01349 0.03170 0.000001000.00000 86 D7 0.01025 -0.00300 0.000001000.00000 87 D8 -0.01838 0.00841 0.000001000.00000 88 D9 0.00079 0.01733 0.000001000.00000 89 D10 0.13257 -0.14268 0.000001000.00000 90 D11 -0.04454 0.01254 0.000001000.00000 91 D12 0.01471 -0.03742 0.000001000.00000 92 D13 0.14534 -0.14531 0.000001000.00000 93 D14 -0.03177 0.00991 0.000001000.00000 94 D15 0.02747 -0.04005 0.000001000.00000 95 D16 0.13118 -0.13181 0.000001000.00000 96 D17 -0.04593 0.02341 0.000001000.00000 97 D18 0.01332 -0.02655 0.000001000.00000 98 D19 -0.18521 0.14223 0.000001000.00000 99 D20 -0.00955 -0.01232 0.000001000.00000 100 D21 -0.03879 0.03453 0.000001000.00000 101 D22 -0.18661 0.13805 0.000001000.00000 102 D23 -0.01095 -0.01650 0.000001000.00000 103 D24 -0.04019 0.03035 0.000001000.00000 104 D25 -0.19343 0.13091 0.000001000.00000 105 D26 -0.01777 -0.02365 0.000001000.00000 106 D27 -0.04702 0.02321 0.000001000.00000 107 D28 0.04502 -0.00225 0.000001000.00000 108 D29 0.00818 0.02452 0.000001000.00000 109 D30 0.03135 0.00492 0.000001000.00000 110 D31 0.21606 -0.15480 0.000001000.00000 111 D32 0.23284 -0.17940 0.000001000.00000 112 D33 0.03372 0.00341 0.000001000.00000 113 D34 0.05049 -0.02119 0.000001000.00000 114 D35 0.09483 -0.05501 0.000001000.00000 115 D36 0.11161 -0.07961 0.000001000.00000 116 D37 0.01676 -0.01364 0.000001000.00000 117 D38 -0.00306 0.00445 0.000001000.00000 118 D39 0.01531 -0.00106 0.000001000.00000 119 D40 0.01228 -0.00324 0.000001000.00000 120 D41 -0.00754 0.01485 0.000001000.00000 121 D42 0.01083 0.00934 0.000001000.00000 122 D43 0.01183 0.00249 0.000001000.00000 123 D44 -0.00799 0.02058 0.000001000.00000 124 D45 0.01038 0.01507 0.000001000.00000 125 D46 -0.05366 0.00382 0.000001000.00000 126 D47 -0.04115 -0.02223 0.000001000.00000 127 D48 -0.06938 0.02426 0.000001000.00000 128 D49 -0.05686 -0.00179 0.000001000.00000 129 D50 -0.11336 0.14379 0.000001000.00000 130 D51 0.07077 -0.01707 0.000001000.00000 131 D52 -0.02269 0.04679 0.000001000.00000 132 D53 -0.12624 0.17411 0.000001000.00000 133 D54 0.05789 0.01326 0.000001000.00000 134 D55 -0.03557 0.07712 0.000001000.00000 135 D56 0.00031 0.01495 0.000001000.00000 136 D57 -0.02484 0.03388 0.000001000.00000 137 D58 -0.03188 0.02487 0.000001000.00000 138 D59 0.01339 -0.00388 0.000001000.00000 139 D60 -0.01175 0.01506 0.000001000.00000 140 D61 -0.01879 0.00604 0.000001000.00000 141 D62 0.00709 0.00147 0.000001000.00000 142 D63 -0.01806 0.02040 0.000001000.00000 143 D64 -0.02509 0.01139 0.000001000.00000 144 D65 -0.06898 0.04872 0.000001000.00000 145 D66 -0.03606 0.03577 0.000001000.00000 146 D67 -0.03951 0.02757 0.000001000.00000 147 D68 -0.01040 -0.00203 0.000001000.00000 148 D69 -0.09592 0.09927 0.000001000.00000 149 D70 0.08043 -0.05135 0.000001000.00000 150 D71 0.08147 -0.07753 0.000001000.00000 151 D72 -0.00405 0.02378 0.000001000.00000 152 D73 0.17230 -0.12685 0.000001000.00000 153 D74 -0.09986 0.07598 0.000001000.00000 154 D75 -0.18538 0.17728 0.000001000.00000 155 D76 -0.00903 0.02666 0.000001000.00000 156 D77 -0.04464 -0.01040 0.000001000.00000 157 D78 -0.03779 -0.03769 0.000001000.00000 158 D79 -0.13208 0.12942 0.000001000.00000 159 D80 -0.20066 0.12210 0.000001000.00000 160 D81 -0.19381 0.09481 0.000001000.00000 161 D82 0.04691 -0.02576 0.000001000.00000 162 D83 -0.02168 -0.03307 0.000001000.00000 163 D84 -0.01483 -0.06036 0.000001000.00000 164 D85 0.08397 -0.05456 0.000001000.00000 165 D86 0.08295 -0.02465 0.000001000.00000 166 D87 0.03150 -0.01483 0.000001000.00000 167 D88 0.03048 0.01508 0.000001000.00000 168 D89 0.20513 -0.16929 0.000001000.00000 169 D90 0.20412 -0.13938 0.000001000.00000 170 D91 -0.03987 -0.05287 0.000001000.00000 171 D92 -0.04072 -0.02927 0.000001000.00000 172 D93 0.09744 0.00707 0.000001000.00000 173 D94 0.03401 0.06995 0.000001000.00000 174 D95 0.03951 0.04836 0.000001000.00000 RFO step: Lambda0=4.605905623D-07 Lambda=-2.57663957D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02296538 RMS(Int)= 0.00029376 Iteration 2 RMS(Cart)= 0.00035911 RMS(Int)= 0.00012031 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86902 0.00337 0.00000 0.00827 0.00830 2.87732 R2 2.82414 -0.00417 0.00000 -0.01109 -0.01099 2.81314 R3 2.12910 -0.00039 0.00000 -0.00107 -0.00107 2.12803 R4 2.12419 -0.00015 0.00000 -0.00031 -0.00031 2.12388 R5 2.81619 -0.00043 0.00000 -0.00078 -0.00087 2.81532 R6 2.12448 0.00001 0.00000 -0.00028 -0.00013 2.12435 R7 2.12751 0.00027 0.00000 0.00081 0.00081 2.12832 R8 2.63560 -0.00081 0.00000 -0.00074 -0.00070 2.63489 R9 2.08317 0.00001 0.00000 -0.00010 -0.00010 2.08307 R10 4.10218 0.00007 0.00000 -0.00030 -0.00044 4.10174 R11 2.63670 0.00197 0.00000 0.00331 0.00341 2.64011 R12 2.07756 0.00020 0.00000 0.00029 0.00029 2.07785 R13 2.63346 0.00045 0.00000 0.00182 0.00188 2.63534 R14 2.07745 0.00013 0.00000 0.00024 0.00024 2.07769 R15 2.08352 -0.00044 0.00000 -0.00082 -0.00082 2.08270 R16 4.10531 0.00009 0.00000 -0.00445 -0.00451 4.10080 R17 4.55763 -0.00024 0.00000 0.01082 0.01094 4.56857 R18 2.06496 -0.00017 0.00000 -0.00034 -0.00034 2.06462 R19 2.66415 0.00042 0.00000 0.00079 0.00067 2.66482 R20 2.81260 -0.00045 0.00000 -0.00060 -0.00062 2.81197 R21 2.06524 -0.00014 0.00000 -0.00050 -0.00050 2.06474 R22 2.81483 -0.00094 0.00000 -0.00258 -0.00266 2.81217 R23 2.30838 -0.00242 0.00000 -0.00216 -0.00216 2.30622 R24 2.66517 -0.00065 0.00000 -0.00131 -0.00138 2.66379 R25 2.30526 0.00135 0.00000 0.00132 0.00132 2.30659 R26 2.66308 0.00021 0.00000 0.00084 0.00089 2.66397 A1 1.97892 0.00038 0.00000 0.00219 0.00206 1.98098 A2 1.90219 0.00049 0.00000 0.00351 0.00355 1.90574 A3 1.91724 0.00038 0.00000 0.00377 0.00381 1.92105 A4 1.87745 -0.00067 0.00000 -0.00560 -0.00553 1.87192 A5 1.92832 -0.00070 0.00000 -0.00452 -0.00452 1.92380 A6 1.85499 0.00010 0.00000 0.00047 0.00042 1.85541 A7 1.98297 -0.00024 0.00000 -0.00113 -0.00121 1.98176 A8 1.91463 0.00010 0.00000 0.00486 0.00507 1.91971 A9 1.90423 0.00044 0.00000 0.00124 0.00123 1.90547 A10 1.92682 0.00001 0.00000 -0.00171 -0.00195 1.92488 A11 1.87455 -0.00017 0.00000 -0.00142 -0.00135 1.87320 A12 1.85577 -0.00014 0.00000 -0.00204 -0.00200 1.85377 A13 2.09380 -0.00027 0.00000 -0.00416 -0.00411 2.08969 A14 2.01867 0.00031 0.00000 0.00316 0.00312 2.02179 A15 1.74452 -0.00021 0.00000 -0.00201 -0.00226 1.74226 A16 2.10360 -0.00005 0.00000 -0.00087 -0.00086 2.10274 A17 1.61025 0.00010 0.00000 0.00601 0.00607 1.61632 A18 1.70325 0.00013 0.00000 0.00050 0.00062 1.70387 A19 2.06261 -0.00028 0.00000 -0.00112 -0.00119 2.06142 A20 2.10752 -0.00009 0.00000 0.00018 0.00020 2.10772 A21 2.09948 0.00037 0.00000 0.00214 0.00215 2.10163 A22 2.05999 0.00031 0.00000 0.00172 0.00167 2.06167 A23 2.10128 -0.00009 0.00000 0.00005 0.00006 2.10134 A24 2.10914 -0.00023 0.00000 -0.00136 -0.00134 2.10780 A25 2.08750 -0.00003 0.00000 0.00081 0.00084 2.08834 A26 2.02576 -0.00031 0.00000 -0.00384 -0.00384 2.02192 A27 1.73506 0.00032 0.00000 0.00611 0.00585 1.74091 A28 2.10008 0.00031 0.00000 0.00296 0.00297 2.10304 A29 1.62717 -0.00038 0.00000 -0.00664 -0.00659 1.62059 A30 1.70192 0.00016 0.00000 0.00110 0.00123 1.70315 A31 1.87939 -0.00012 0.00000 -0.01144 -0.01197 1.86742 A32 1.57531 -0.00016 0.00000 -0.00929 -0.00915 1.56616 A33 1.86985 0.00013 0.00000 0.00432 0.00409 1.87394 A34 1.72580 0.00003 0.00000 0.01035 0.01028 1.73608 A35 2.19779 0.00013 0.00000 0.00090 0.00088 2.19868 A36 2.10324 -0.00002 0.00000 -0.00154 -0.00145 2.10179 A37 1.86894 -0.00011 0.00000 -0.00127 -0.00129 1.86765 A38 1.87815 0.00025 0.00000 -0.00127 -0.00161 1.87654 A39 1.55175 0.00005 0.00000 0.00898 0.00926 1.56101 A40 1.75897 -0.00033 0.00000 -0.01617 -0.01623 1.74274 A41 2.19901 -0.00005 0.00000 -0.00045 -0.00051 2.19850 A42 1.86558 0.00004 0.00000 0.00136 0.00143 1.86701 A43 2.09850 0.00001 0.00000 0.00249 0.00250 2.10100 A44 2.35412 -0.00009 0.00000 -0.00051 -0.00047 2.35366 A45 1.90361 0.00016 0.00000 -0.00020 -0.00030 1.90331 A46 2.02545 -0.00007 0.00000 0.00072 0.00076 2.02621 A47 1.60680 -0.00004 0.00000 0.00306 0.00261 1.60942 A48 1.59769 0.00007 0.00000 -0.02350 -0.02326 1.57443 A49 1.48572 0.00007 0.00000 0.03676 0.03689 1.52261 A50 2.35306 0.00006 0.00000 0.00016 0.00015 2.35321 A51 1.90305 -0.00020 0.00000 -0.00004 -0.00012 1.90292 A52 2.02707 0.00014 0.00000 -0.00009 -0.00004 2.02704 A53 1.88344 0.00011 0.00000 0.00019 0.00024 1.88368 D1 -0.03467 -0.00001 0.00000 0.02523 0.02524 -0.00943 D2 2.13125 -0.00009 0.00000 0.02591 0.02571 2.15696 D3 -2.12550 0.00005 0.00000 0.02689 0.02687 -2.09863 D4 2.05579 -0.00026 0.00000 0.02199 0.02204 2.07782 D5 -2.06148 -0.00035 0.00000 0.02266 0.02251 -2.03897 D6 -0.03504 -0.00021 0.00000 0.02365 0.02367 -0.01137 D7 -2.20160 0.00035 0.00000 0.02666 0.02674 -2.17487 D8 -0.03568 0.00026 0.00000 0.02734 0.02721 -0.00847 D9 1.99075 0.00040 0.00000 0.02832 0.02837 2.01912 D10 0.59770 -0.00001 0.00000 -0.01694 -0.01696 0.58074 D11 -2.93512 -0.00002 0.00000 -0.01647 -0.01640 -2.95152 D12 -1.13365 0.00025 0.00000 -0.01299 -0.01294 -1.14659 D13 -1.50681 -0.00040 0.00000 -0.01884 -0.01888 -1.52569 D14 1.24356 -0.00041 0.00000 -0.01837 -0.01833 1.22523 D15 3.04502 -0.00014 0.00000 -0.01490 -0.01486 3.03016 D16 2.75860 0.00023 0.00000 -0.01384 -0.01392 2.74468 D17 -0.77422 0.00022 0.00000 -0.01337 -0.01336 -0.78758 D18 1.02725 0.00049 0.00000 -0.00990 -0.00990 1.01735 D19 -0.54555 -0.00022 0.00000 -0.02110 -0.02102 -0.56658 D20 2.97921 -0.00017 0.00000 -0.01587 -0.01588 2.96333 D21 1.17319 -0.00030 0.00000 -0.01630 -0.01630 1.15689 D22 -2.70486 -0.00018 0.00000 -0.02535 -0.02531 -2.73017 D23 0.81991 -0.00013 0.00000 -0.02012 -0.02017 0.79974 D24 -0.98612 -0.00026 0.00000 -0.02055 -0.02059 -1.00670 D25 1.56205 0.00008 0.00000 -0.02123 -0.02116 1.54088 D26 -1.19637 0.00012 0.00000 -0.01600 -0.01602 -1.21239 D27 -3.00240 0.00000 0.00000 -0.01643 -0.01644 -3.01884 D28 -1.50865 0.00052 0.00000 0.03839 0.03850 -1.47014 D29 0.68966 0.00029 0.00000 0.03922 0.03921 0.72887 D30 2.71769 0.00001 0.00000 0.03554 0.03552 2.75321 D31 0.59464 -0.00006 0.00000 0.00360 0.00356 0.59819 D32 -2.72270 -0.00001 0.00000 0.01148 0.01138 -2.71132 D33 -2.94891 -0.00003 0.00000 -0.00105 -0.00100 -2.94991 D34 0.01693 0.00002 0.00000 0.00683 0.00682 0.02376 D35 -1.20047 0.00018 0.00000 0.00305 0.00327 -1.19720 D36 1.76537 0.00022 0.00000 0.01093 0.01110 1.77647 D37 3.01959 0.00020 0.00000 -0.02839 -0.02845 2.99113 D38 -1.02995 0.00031 0.00000 -0.03003 -0.03012 -1.06007 D39 0.90835 0.00024 0.00000 -0.02613 -0.02625 0.88210 D40 -1.15245 -0.00008 0.00000 -0.03160 -0.03164 -1.18408 D41 1.08120 0.00003 0.00000 -0.03323 -0.03330 1.04790 D42 3.01950 -0.00004 0.00000 -0.02934 -0.02943 2.99007 D43 0.96297 -0.00010 0.00000 -0.03134 -0.03133 0.93164 D44 -3.08657 0.00001 0.00000 -0.03297 -0.03299 -3.11956 D45 -1.14827 -0.00006 0.00000 -0.02908 -0.02912 -1.17739 D46 -0.00822 -0.00007 0.00000 0.00628 0.00629 -0.00192 D47 2.96376 -0.00009 0.00000 0.00882 0.00879 2.97255 D48 -2.97490 -0.00007 0.00000 -0.00136 -0.00130 -2.97620 D49 -0.00292 -0.00009 0.00000 0.00118 0.00119 -0.00173 D50 -0.60000 -0.00023 0.00000 -0.00076 -0.00070 -0.60070 D51 2.94965 -0.00008 0.00000 0.00031 0.00027 2.94993 D52 1.19306 -0.00009 0.00000 0.00256 0.00235 1.19541 D53 2.71201 -0.00023 0.00000 -0.00346 -0.00335 2.70866 D54 -0.02152 -0.00009 0.00000 -0.00239 -0.00237 -0.02389 D55 -1.77812 -0.00009 0.00000 -0.00015 -0.00030 -1.77841 D56 1.11572 -0.00001 0.00000 -0.03275 -0.03271 1.08302 D57 -2.93977 0.00001 0.00000 -0.03004 -0.03001 -2.96978 D58 -0.83487 0.00000 0.00000 -0.02707 -0.02706 -0.86193 D59 -0.99131 0.00005 0.00000 -0.03309 -0.03302 -1.02433 D60 1.23638 0.00007 0.00000 -0.03038 -0.03032 1.20606 D61 -2.94191 0.00007 0.00000 -0.02741 -0.02737 -2.96928 D62 -3.10608 -0.00022 0.00000 -0.03501 -0.03498 -3.14106 D63 -0.87839 -0.00020 0.00000 -0.03230 -0.03228 -0.91067 D64 1.22651 -0.00020 0.00000 -0.02933 -0.02933 1.19717 D65 0.00083 0.00000 0.00000 -0.05337 -0.05328 -0.05245 D66 -2.35460 -0.00006 0.00000 -0.05193 -0.05201 -2.40661 D67 1.90210 -0.00020 0.00000 -0.05333 -0.05295 1.84916 D68 -0.05248 0.00032 0.00000 0.03907 0.03915 -0.01334 D69 -1.83062 0.00007 0.00000 0.02841 0.02841 -1.80221 D70 1.82456 0.00007 0.00000 0.02086 0.02077 1.84533 D71 1.74958 0.00028 0.00000 0.03070 0.03077 1.78035 D72 -0.02857 0.00004 0.00000 0.02004 0.02004 -0.00853 D73 -2.65657 0.00003 0.00000 0.01249 0.01240 -2.64417 D74 -1.89019 0.00028 0.00000 0.02624 0.02647 -1.86371 D75 2.61486 0.00003 0.00000 0.01558 0.01574 2.63060 D76 -0.01315 0.00003 0.00000 0.00803 0.00810 -0.00505 D77 1.21652 -0.00002 0.00000 -0.00098 -0.00088 1.21564 D78 -1.92127 -0.00014 0.00000 -0.01076 -0.01056 -1.93183 D79 -2.09640 0.00009 0.00000 0.03419 0.03425 -2.06214 D80 -0.45180 0.00015 0.00000 0.00404 0.00400 -0.44780 D81 2.69359 0.00003 0.00000 -0.00574 -0.00567 2.68792 D82 1.51096 0.00004 0.00000 0.03753 0.03747 1.54843 D83 -3.12763 0.00010 0.00000 0.00737 0.00722 -3.12041 D84 0.01776 -0.00002 0.00000 -0.00241 -0.00246 0.01530 D85 -1.17508 -0.00003 0.00000 -0.02484 -0.02506 -1.20014 D86 1.96472 0.00012 0.00000 -0.01869 -0.01909 1.94563 D87 -3.13532 -0.00018 0.00000 -0.01733 -0.01723 3.13064 D88 0.00448 -0.00004 0.00000 -0.01118 -0.01125 -0.00678 D89 0.48438 -0.00016 0.00000 -0.02335 -0.02331 0.46106 D90 -2.65901 -0.00002 0.00000 -0.01720 -0.01734 -2.67635 D91 0.00667 0.00002 0.00000 0.00967 0.00970 0.01637 D92 -3.13634 0.00014 0.00000 0.01452 0.01442 -3.12193 D93 -1.59448 0.00000 0.00000 -0.02055 -0.02010 -1.61458 D94 -0.01489 -0.00001 0.00000 -0.00464 -0.00463 -0.01952 D95 3.12971 -0.00010 0.00000 -0.01237 -0.01228 3.11743 Item Value Threshold Converged? Maximum Force 0.004170 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.098377 0.001800 NO RMS Displacement 0.022988 0.001200 NO Predicted change in Energy=-1.362041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146502 0.792099 -0.191514 2 6 0 -1.161841 -0.730424 -0.197424 3 6 0 0.163385 -1.340151 0.105104 4 6 0 1.330779 -0.690028 -0.293242 5 6 0 1.343466 0.706941 -0.280285 6 6 0 0.187190 1.371097 0.128032 7 1 0 0.162288 -2.427913 0.283609 8 1 0 -1.938604 -1.109734 0.521255 9 1 0 -1.473064 -1.093280 -1.217195 10 1 0 -1.438601 1.169192 -1.211608 11 1 0 -1.921027 1.182804 0.523073 12 1 0 2.260618 -1.253657 -0.456755 13 1 0 2.283771 1.256189 -0.431870 14 1 0 0.205369 2.455021 0.326641 15 6 0 0.398606 -0.709899 2.168771 16 1 0 1.278483 -1.351252 2.259027 17 6 0 0.396589 0.700210 2.181120 18 1 0 1.273943 1.342219 2.290128 19 6 0 -0.921140 1.127968 2.724413 20 6 0 -0.914788 -1.151813 2.710942 21 8 0 -1.432309 -2.233899 2.937017 22 8 0 -1.447253 2.203870 2.958961 23 8 0 -1.690074 -0.015804 3.020297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522612 0.000000 3 C 2.519976 1.489804 0.000000 4 C 2.888593 2.494788 1.394326 0.000000 5 C 2.493005 2.889542 2.394097 1.397087 0.000000 6 C 1.488651 2.518372 2.711449 2.394473 1.394561 7 H 3.508155 2.205942 1.102313 2.172181 3.397127 8 H 2.180008 1.124160 2.155141 3.395353 3.835982 9 H 2.171018 1.126258 2.118345 2.979570 3.471518 10 H 1.126105 2.171108 3.255287 3.459706 2.970007 11 H 1.123910 2.180807 3.299208 3.840327 3.395401 12 H 3.982956 3.471923 2.172913 1.099552 2.171693 13 H 3.469860 3.984199 3.394902 2.171445 1.099466 14 H 2.204847 3.505848 3.801864 3.397372 2.172420 15 C 3.195982 2.834483 2.170545 2.632650 2.982963 16 H 4.059514 3.517777 2.425479 2.637049 3.269325 17 C 2.831779 3.183220 2.920154 2.987966 2.637259 18 H 3.509948 4.051767 3.633563 3.287410 2.648667 19 C 2.943845 3.471122 3.758800 4.181206 3.786015 20 C 3.500962 2.949100 2.826362 3.779012 4.183553 21 O 4.361887 3.486876 3.371165 4.522472 5.167639 22 O 3.465407 4.319064 4.826877 5.164197 4.530080 23 O 3.356175 3.338179 3.699670 4.534278 4.540768 6 7 8 9 10 6 C 0.000000 7 H 3.802276 0.000000 8 H 3.290615 2.491550 0.000000 9 H 3.261784 2.589988 1.799780 0.000000 10 H 2.116270 4.211613 2.906255 2.262741 0.000000 11 H 2.153158 4.175503 2.292606 2.899959 1.800567 12 H 3.395646 2.515951 4.314010 3.813708 4.486003 13 H 2.173096 4.311057 4.933000 4.500061 3.804158 14 H 1.102120 4.883314 4.164369 4.217939 2.592721 15 C 2.922303 2.561494 2.887339 3.887788 4.281737 16 H 3.625360 2.511447 3.664401 4.440910 5.077449 17 C 2.170048 3.666142 3.388831 4.273261 3.885676 18 H 2.420026 4.413139 4.411513 5.077305 4.432831 19 C 2.833496 4.446979 3.300976 4.557942 3.970104 20 C 3.775030 2.946264 2.417581 3.968042 4.587792 21 O 4.848625 3.101765 2.712192 4.308149 5.365832 22 O 3.373288 5.585835 4.142923 5.320916 4.297009 23 O 3.716559 4.091330 2.739281 4.377715 4.401872 11 12 13 14 15 11 H 0.000000 12 H 4.937870 0.000000 13 H 4.312497 2.510076 0.000000 14 H 2.485695 4.311850 2.516405 0.000000 15 C 3.416335 3.264375 3.765990 3.667084 0.000000 16 H 4.435294 2.889565 3.879469 4.401523 1.092548 17 C 2.890218 3.774995 3.270824 2.560278 1.410165 18 H 3.654549 3.906081 2.904553 2.497091 2.234308 19 C 2.418404 5.090731 4.500002 2.963006 2.329854 20 C 3.354060 4.486411 5.089845 4.466418 1.488033 21 O 4.211867 5.110408 6.110594 5.610884 2.503003 22 O 2.683391 6.113094 5.129949 3.118228 3.538594 23 O 2.779591 5.406491 5.415429 4.117459 2.359969 16 17 18 19 20 16 H 0.000000 17 C 2.234345 0.000000 18 H 2.693654 1.092615 0.000000 19 C 3.346857 1.488137 2.247865 0.000000 20 C 2.248209 2.330324 3.344821 2.279829 0.000000 21 O 2.930380 3.539102 4.531102 3.407146 1.220593 22 O 4.534141 2.503155 2.931670 1.220399 3.406705 23 O 3.342946 2.360309 3.341074 1.409617 1.409711 21 22 23 21 O 0.000000 22 O 4.437849 0.000000 23 O 2.234575 2.233758 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 0.980568 -0.778034 1.428606 2 6 0 0.955596 0.744250 1.448003 3 6 0 1.355389 1.362605 0.152889 4 6 0 2.298578 0.727922 -0.654401 5 6 0 2.314289 -0.668927 -0.674810 6 6 0 1.387382 -1.348392 0.115108 7 1 0 1.184879 2.448168 0.065877 8 1 0 -0.062581 1.108032 1.755758 9 1 0 1.672822 1.116024 2.232750 10 1 0 1.718584 -1.145947 2.195473 11 1 0 -0.021660 -1.184114 1.734893 12 1 0 2.901313 1.301947 -1.372886 13 1 0 2.928336 -1.207699 -1.410674 14 1 0 1.241104 -2.434333 -0.003226 15 6 0 -0.296971 0.710660 -1.094485 16 1 0 0.060429 1.358998 -1.897968 17 6 0 -0.287974 -0.699456 -1.101926 18 1 0 0.070785 -1.334580 -1.915387 19 6 0 -1.416395 -1.145601 -0.240431 20 6 0 -1.434983 1.134144 -0.234349 21 8 0 -1.907441 2.208725 0.100176 22 8 0 -1.868873 -2.228949 0.092726 23 8 0 -2.077047 -0.012466 0.275869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201812 0.8802650 0.6749229 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 470.5146405462 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.009500 -0.000313 0.008341 Ang= 1.45 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) = -0.504111165526E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000532444 -0.000632310 -0.000117715 2 6 -0.000244229 0.000218052 -0.000060449 3 6 -0.000081620 0.000045808 0.000051473 4 6 -0.000019194 0.000426845 -0.000133419 5 6 -0.000017701 -0.000240825 0.000030174 6 6 0.000813026 0.000010693 0.000093953 7 1 0.000008414 0.000040796 0.000047374 8 1 0.000148986 0.000010505 0.000046969 9 1 0.000081914 0.000102627 0.000015121 10 1 -0.000147529 -0.000085445 -0.000082848 11 1 -0.000125252 -0.000098831 0.000019921 12 1 -0.000025142 0.000064268 0.000056290 13 1 0.000006419 -0.000023891 0.000035570 14 1 0.000088087 0.000099971 0.000038725 15 6 0.000016490 0.000026553 -0.000024900 16 1 0.000000446 -0.000015503 0.000054243 17 6 0.000218740 -0.000026021 -0.000077033 18 1 0.000024618 -0.000001544 -0.000014078 19 6 0.000114232 -0.000234566 0.000051409 20 6 -0.000053427 -0.000025583 0.000046841 21 8 -0.000035931 0.000240209 -0.000153195 22 8 -0.000148989 0.000273283 0.000031698 23 8 -0.000089916 -0.000175089 0.000043877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813026 RMS 0.000180308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854668 RMS 0.000099470 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 13 14 15 18 19 20 22 23 24 25 27 28 29 31 32 33 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05783 0.00028 0.00285 0.00789 0.01276 Eigenvalues --- 0.01463 0.01719 0.01907 0.02279 0.02583 Eigenvalues --- 0.02787 0.02943 0.03340 0.03547 0.03715 Eigenvalues --- 0.04275 0.04357 0.04565 0.04958 0.05425 Eigenvalues --- 0.06460 0.06901 0.07190 0.07361 0.08025 Eigenvalues --- 0.08290 0.09013 0.09047 0.09251 0.10006 Eigenvalues --- 0.11149 0.12241 0.12807 0.14002 0.15734 Eigenvalues --- 0.16002 0.17633 0.19298 0.19922 0.24885 Eigenvalues --- 0.25725 0.26436 0.27571 0.31445 0.32660 Eigenvalues --- 0.35168 0.35614 0.35662 0.36131 0.36166 Eigenvalues --- 0.36198 0.36210 0.36435 0.36645 0.36781 Eigenvalues --- 0.38375 0.39221 0.44652 0.50722 0.51546 Eigenvalues --- 0.63860 0.88934 0.954171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D32 D75 D53 1 0.50840 0.45875 -0.17777 0.17479 0.17442 D89 D31 D13 D10 D50 1 -0.16063 -0.15172 -0.14875 -0.14760 0.14362 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00345 0.00265 -0.00001 -0.05783 2 R2 0.02578 -0.00838 -0.00019 0.00028 3 R3 -0.01603 0.00226 -0.00004 0.00285 4 R4 -0.01384 0.00488 0.00008 0.00789 5 R5 -0.00206 -0.00827 -0.00007 0.01276 6 R6 -0.00864 0.00657 0.00003 0.01463 7 R7 -0.01416 0.00208 0.00004 0.01719 8 R8 0.06603 -0.08779 -0.00004 0.01907 9 R9 -0.00860 -0.00271 -0.00003 0.02279 10 R10 -0.25839 0.45875 0.00007 0.02583 11 R11 -0.04023 0.09026 -0.00002 0.02787 12 R12 -0.00809 0.00307 0.00008 0.02943 13 R13 0.06492 -0.08182 -0.00001 0.03340 14 R14 -0.00808 0.00391 0.00007 0.03547 15 R15 -0.00857 0.00054 0.00003 0.03715 16 R16 -0.31730 0.50840 0.00004 0.04275 17 R17 0.22016 0.02559 -0.00006 0.04357 18 R18 -0.00542 -0.00223 -0.00002 0.04565 19 R19 0.00500 -0.08558 0.00000 0.04958 20 R20 0.01634 0.02024 -0.00001 0.05425 21 R21 -0.00543 -0.00615 -0.00003 0.06460 22 R22 0.01567 0.02117 0.00003 0.06901 23 R23 0.01521 0.01116 -0.00001 0.07190 24 R24 -0.00231 0.02257 0.00006 0.07361 25 R25 0.01509 0.00906 0.00004 0.08025 26 R26 0.00344 0.01871 0.00002 0.08290 27 A1 -0.01001 0.01337 0.00004 0.09013 28 A2 -0.00046 -0.00806 -0.00017 0.09047 29 A3 -0.00108 0.00350 0.00008 0.09251 30 A4 -0.00909 0.00431 0.00003 0.10006 31 A5 0.00955 -0.00421 0.00004 0.11149 32 A6 0.01230 -0.01060 -0.00002 0.12241 33 A7 -0.03615 0.02847 -0.00006 0.12807 34 A8 0.03523 -0.01403 0.00004 0.14002 35 A9 -0.00474 -0.00934 0.00000 0.15734 36 A10 -0.02306 0.00499 -0.00003 0.16002 37 A11 0.02877 -0.02660 0.00008 0.17633 38 A12 0.00224 0.01537 0.00017 0.19298 39 A13 -0.03567 0.03298 -0.00006 0.19922 40 A14 -0.00906 0.00166 -0.00003 0.24885 41 A15 0.05596 -0.04664 -0.00010 0.25725 42 A16 -0.01915 0.01943 0.00034 0.26436 43 A17 0.10311 -0.07288 -0.00024 0.27571 44 A18 0.00159 -0.01654 -0.00022 0.31445 45 A19 -0.02653 0.02213 -0.00080 0.32660 46 A20 0.00965 0.00652 0.00010 0.35168 47 A21 0.01906 -0.03207 0.00011 0.35614 48 A22 -0.02853 0.01810 -0.00003 0.35662 49 A23 0.01668 -0.03137 0.00003 0.36131 50 A24 0.01353 0.00913 -0.00009 0.36166 51 A25 -0.03843 0.04263 0.00004 0.36198 52 A26 -0.01128 0.00485 0.00016 0.36210 53 A27 0.03800 -0.05618 -0.00015 0.36435 54 A28 -0.01547 0.01023 0.00000 0.36645 55 A29 0.08934 -0.06996 -0.00006 0.36781 56 A30 0.03608 -0.01879 -0.00014 0.38375 57 A31 -0.03955 0.05627 -0.00044 0.39221 58 A32 0.09223 -0.07125 -0.00038 0.44652 59 A33 -0.00682 -0.00171 -0.00007 0.50722 60 A34 0.08631 -0.07760 0.00023 0.51546 61 A35 -0.05063 0.04333 -0.00007 0.63860 62 A36 -0.02324 0.00881 -0.00040 0.88934 63 A37 -0.01363 0.02332 0.00012 0.95417 64 A38 0.02236 -0.02411 0.000001000.00000 65 A39 0.07038 -0.08382 0.000001000.00000 66 A40 0.07454 -0.03562 0.000001000.00000 67 A41 -0.05358 0.05078 0.000001000.00000 68 A42 -0.00458 0.01320 0.000001000.00000 69 A43 -0.02766 0.01099 0.000001000.00000 70 A44 -0.03010 0.01055 0.000001000.00000 71 A45 0.01892 -0.01255 0.000001000.00000 72 A46 0.01118 0.00195 0.000001000.00000 73 A47 -0.08810 0.05152 0.000001000.00000 74 A48 0.01682 -0.03540 0.000001000.00000 75 A49 0.08346 0.00648 0.000001000.00000 76 A50 -0.02808 0.01219 0.000001000.00000 77 A51 0.02265 -0.01708 0.000001000.00000 78 A52 0.00546 0.00477 0.000001000.00000 79 A53 -0.02263 -0.00565 0.000001000.00000 80 D1 0.01257 0.01205 0.000001000.00000 81 D2 -0.01708 0.02869 0.000001000.00000 82 D3 0.00284 0.03388 0.000001000.00000 83 D4 -0.00576 0.02054 0.000001000.00000 84 D5 -0.03541 0.03718 0.000001000.00000 85 D6 -0.01549 0.04238 0.000001000.00000 86 D7 0.00821 0.00506 0.000001000.00000 87 D8 -0.02145 0.02170 0.000001000.00000 88 D9 -0.00153 0.02689 0.000001000.00000 89 D10 0.13356 -0.14760 0.000001000.00000 90 D11 -0.04334 0.00809 0.000001000.00000 91 D12 0.01530 -0.04236 0.000001000.00000 92 D13 0.14661 -0.14875 0.000001000.00000 93 D14 -0.03029 0.00694 0.000001000.00000 94 D15 0.02835 -0.04351 0.000001000.00000 95 D16 0.13214 -0.13639 0.000001000.00000 96 D17 -0.04476 0.01930 0.000001000.00000 97 D18 0.01388 -0.03115 0.000001000.00000 98 D19 -0.18347 0.13387 0.000001000.00000 99 D20 -0.00788 -0.01543 0.000001000.00000 100 D21 -0.03723 0.02826 0.000001000.00000 101 D22 -0.18532 0.12744 0.000001000.00000 102 D23 -0.00972 -0.02185 0.000001000.00000 103 D24 -0.03908 0.02184 0.000001000.00000 104 D25 -0.19200 0.12142 0.000001000.00000 105 D26 -0.01640 -0.02788 0.000001000.00000 106 D27 -0.04576 0.01582 0.000001000.00000 107 D28 0.04190 -0.00444 0.000001000.00000 108 D29 0.00429 0.02562 0.000001000.00000 109 D30 0.02783 0.00527 0.000001000.00000 110 D31 0.21543 -0.15172 0.000001000.00000 111 D32 0.23185 -0.17777 0.000001000.00000 112 D33 0.03361 0.00081 0.000001000.00000 113 D34 0.05003 -0.02524 0.000001000.00000 114 D35 0.09507 -0.05977 0.000001000.00000 115 D36 0.11149 -0.08582 0.000001000.00000 116 D37 0.01891 -0.00837 0.000001000.00000 117 D38 -0.00089 0.00979 0.000001000.00000 118 D39 0.01678 0.00361 0.000001000.00000 119 D40 0.01460 0.00154 0.000001000.00000 120 D41 -0.00520 0.01971 0.000001000.00000 121 D42 0.01247 0.01352 0.000001000.00000 122 D43 0.01431 0.00568 0.000001000.00000 123 D44 -0.00549 0.02384 0.000001000.00000 124 D45 0.01218 0.01766 0.000001000.00000 125 D46 -0.05424 0.00575 0.000001000.00000 126 D47 -0.04181 -0.02092 0.000001000.00000 127 D48 -0.06969 0.02787 0.000001000.00000 128 D49 -0.05725 0.00121 0.000001000.00000 129 D50 -0.11341 0.14362 0.000001000.00000 130 D51 0.07121 -0.01867 0.000001000.00000 131 D52 -0.02293 0.04425 0.000001000.00000 132 D53 -0.12619 0.17442 0.000001000.00000 133 D54 0.05843 0.01213 0.000001000.00000 134 D55 -0.03571 0.07506 0.000001000.00000 135 D56 0.00247 0.01917 0.000001000.00000 136 D57 -0.02230 0.03526 0.000001000.00000 137 D58 -0.02981 0.02673 0.000001000.00000 138 D59 0.01537 0.00043 0.000001000.00000 139 D60 -0.00941 0.01653 0.000001000.00000 140 D61 -0.01692 0.00799 0.000001000.00000 141 D62 0.00948 0.00564 0.000001000.00000 142 D63 -0.01530 0.02174 0.000001000.00000 143 D64 -0.02281 0.01321 0.000001000.00000 144 D65 -0.06290 0.04623 0.000001000.00000 145 D66 -0.03190 0.03384 0.000001000.00000 146 D67 -0.03486 0.02735 0.000001000.00000 147 D68 -0.01209 -0.00978 0.000001000.00000 148 D69 -0.09773 0.09647 0.000001000.00000 149 D70 0.07916 -0.05430 0.000001000.00000 150 D71 0.08022 -0.08474 0.000001000.00000 151 D72 -0.00541 0.02152 0.000001000.00000 152 D73 0.17148 -0.12926 0.000001000.00000 153 D74 -0.10073 0.06854 0.000001000.00000 154 D75 -0.18636 0.17479 0.000001000.00000 155 D76 -0.00947 0.02402 0.000001000.00000 156 D77 -0.04514 -0.00055 0.000001000.00000 157 D78 -0.03740 -0.02704 0.000001000.00000 158 D79 -0.13477 0.12624 0.000001000.00000 159 D80 -0.20113 0.12859 0.000001000.00000 160 D81 -0.19338 0.10211 0.000001000.00000 161 D82 0.04379 -0.02841 0.000001000.00000 162 D83 -0.02257 -0.02605 0.000001000.00000 163 D84 -0.01483 -0.05254 0.000001000.00000 164 D85 0.08552 -0.04259 0.000001000.00000 165 D86 0.08366 -0.02453 0.000001000.00000 166 D87 0.03285 -0.00618 0.000001000.00000 167 D88 0.03099 0.01187 0.000001000.00000 168 D89 0.20740 -0.16063 0.000001000.00000 169 D90 0.20555 -0.14257 0.000001000.00000 170 D91 -0.04049 -0.04492 0.000001000.00000 171 D92 -0.04184 -0.03070 0.000001000.00000 172 D93 0.09991 0.00271 0.000001000.00000 173 D94 0.03444 0.06016 0.000001000.00000 174 D95 0.04041 0.03928 0.000001000.00000 RFO step: Lambda0=5.200086681D-10 Lambda=-1.05915818D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05353859 RMS(Int)= 0.00144998 Iteration 2 RMS(Cart)= 0.00175596 RMS(Int)= 0.00063101 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00063101 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87732 -0.00052 0.00000 -0.00682 -0.00726 2.87006 R2 2.81314 0.00085 0.00000 0.01661 0.01659 2.82973 R3 2.12803 0.00008 0.00000 0.00112 0.00112 2.12915 R4 2.12388 0.00006 0.00000 0.00092 0.00092 2.12480 R5 2.81532 -0.00001 0.00000 -0.00173 -0.00160 2.81372 R6 2.12435 -0.00011 0.00000 0.00019 0.00071 2.12507 R7 2.12832 -0.00007 0.00000 -0.00193 -0.00193 2.12639 R8 2.63489 0.00011 0.00000 -0.00087 -0.00066 2.63424 R9 2.08307 -0.00003 0.00000 -0.00074 -0.00074 2.08233 R10 4.10174 -0.00002 0.00000 0.00334 0.00198 4.10372 R11 2.64011 -0.00038 0.00000 -0.00470 -0.00419 2.63593 R12 2.07785 -0.00006 0.00000 -0.00121 -0.00121 2.07664 R13 2.63534 -0.00015 0.00000 -0.00373 -0.00347 2.63187 R14 2.07769 -0.00001 0.00000 -0.00027 -0.00027 2.07742 R15 2.08270 0.00011 0.00000 0.00199 0.00199 2.08470 R16 4.10080 -0.00001 0.00000 -0.00680 -0.00656 4.09424 R17 4.56857 -0.00004 0.00000 -0.11367 -0.11294 4.45562 R18 2.06462 0.00001 0.00000 0.00022 0.00022 2.06483 R19 2.66482 -0.00012 0.00000 -0.00216 -0.00283 2.66199 R20 2.81197 0.00005 0.00000 0.00225 0.00161 2.81358 R21 2.06474 0.00002 0.00000 -0.00029 -0.00029 2.06445 R22 2.81217 0.00014 0.00000 0.00073 0.00060 2.81277 R23 2.30622 0.00031 0.00000 0.00141 0.00141 2.30763 R24 2.66379 0.00010 0.00000 -0.00039 0.00011 2.66390 R25 2.30659 -0.00023 0.00000 -0.00139 -0.00139 2.30519 R26 2.66397 -0.00009 0.00000 -0.00196 -0.00151 2.66245 A1 1.98098 -0.00010 0.00000 0.00136 0.00113 1.98211 A2 1.90574 -0.00007 0.00000 -0.00378 -0.00340 1.90234 A3 1.92105 -0.00006 0.00000 -0.00507 -0.00530 1.91574 A4 1.87192 0.00013 0.00000 0.00447 0.00471 1.87663 A5 1.92380 0.00013 0.00000 0.00419 0.00410 1.92789 A6 1.85541 -0.00003 0.00000 -0.00118 -0.00125 1.85416 A7 1.98176 0.00005 0.00000 -0.00385 -0.00380 1.97796 A8 1.91971 -0.00003 0.00000 0.00484 0.00348 1.92319 A9 1.90547 -0.00006 0.00000 -0.00105 -0.00054 1.90492 A10 1.92488 -0.00003 0.00000 -0.01001 -0.00944 1.91543 A11 1.87320 0.00001 0.00000 0.00460 0.00424 1.87745 A12 1.85377 0.00006 0.00000 0.00623 0.00686 1.86063 A13 2.08969 0.00004 0.00000 0.00251 0.00271 2.09239 A14 2.02179 -0.00006 0.00000 0.00087 0.00081 2.02260 A15 1.74226 0.00009 0.00000 -0.02085 -0.02190 1.72036 A16 2.10274 0.00002 0.00000 -0.00131 -0.00128 2.10146 A17 1.61632 -0.00005 0.00000 0.01988 0.02004 1.63636 A18 1.70387 -0.00004 0.00000 -0.00502 -0.00466 1.69921 A19 2.06142 0.00008 0.00000 0.00216 0.00185 2.06328 A20 2.10772 -0.00001 0.00000 0.00015 0.00028 2.10801 A21 2.10163 -0.00008 0.00000 -0.00273 -0.00264 2.09899 A22 2.06167 -0.00005 0.00000 -0.00247 -0.00271 2.05896 A23 2.10134 0.00001 0.00000 0.00093 0.00097 2.10231 A24 2.10780 0.00003 0.00000 0.00116 0.00131 2.10911 A25 2.08834 -0.00002 0.00000 0.00196 0.00223 2.09057 A26 2.02192 0.00007 0.00000 0.00162 0.00134 2.02326 A27 1.74091 -0.00002 0.00000 0.01071 0.00964 1.75055 A28 2.10304 -0.00004 0.00000 -0.00230 -0.00220 2.10085 A29 1.62059 0.00004 0.00000 -0.01037 -0.01039 1.61019 A30 1.70315 -0.00003 0.00000 -0.00337 -0.00254 1.70061 A31 1.86742 0.00004 0.00000 0.01741 0.01480 1.88222 A32 1.56616 0.00004 0.00000 -0.01694 -0.01573 1.55043 A33 1.87394 -0.00001 0.00000 0.00699 0.00552 1.87946 A34 1.73608 -0.00006 0.00000 0.02323 0.02251 1.75858 A35 2.19868 -0.00004 0.00000 0.00085 0.00062 2.19929 A36 2.10179 0.00001 0.00000 -0.00281 -0.00296 2.09884 A37 1.86765 0.00003 0.00000 -0.00314 -0.00243 1.86522 A38 1.87654 -0.00004 0.00000 -0.00717 -0.00883 1.86770 A39 1.56101 0.00001 0.00000 0.02365 0.02466 1.58568 A40 1.74274 0.00004 0.00000 -0.03210 -0.03186 1.71088 A41 2.19850 0.00002 0.00000 0.00062 0.00043 2.19894 A42 1.86701 -0.00004 0.00000 0.00189 0.00170 1.86871 A43 2.10100 0.00002 0.00000 0.00321 0.00364 2.10464 A44 2.35366 0.00000 0.00000 -0.00027 -0.00005 2.35361 A45 1.90331 0.00002 0.00000 0.00007 -0.00040 1.90292 A46 2.02621 -0.00001 0.00000 0.00022 0.00045 2.02666 A47 1.60942 0.00004 0.00000 0.00971 0.00784 1.61725 A48 1.57443 -0.00010 0.00000 -0.07956 -0.07878 1.49565 A49 1.52261 0.00005 0.00000 0.09080 0.09156 1.61417 A50 2.35321 0.00003 0.00000 0.00089 0.00029 2.35350 A51 1.90292 0.00006 0.00000 0.00309 0.00238 1.90530 A52 2.02704 -0.00009 0.00000 -0.00397 -0.00266 2.02438 A53 1.88368 -0.00006 0.00000 -0.00190 -0.00167 1.88201 D1 -0.00943 0.00002 0.00000 0.02176 0.02138 0.01195 D2 2.15696 -0.00001 0.00000 0.00951 0.00889 2.16585 D3 -2.09863 0.00001 0.00000 0.01916 0.01884 -2.07979 D4 2.07782 0.00007 0.00000 0.02567 0.02570 2.10353 D5 -2.03897 0.00005 0.00000 0.01341 0.01321 -2.02576 D6 -0.01137 0.00007 0.00000 0.02306 0.02316 0.01179 D7 -2.17487 -0.00003 0.00000 0.01917 0.01926 -2.15561 D8 -0.00847 -0.00006 0.00000 0.00691 0.00676 -0.00171 D9 2.01912 -0.00003 0.00000 0.01656 0.01672 2.03584 D10 0.58074 0.00000 0.00000 -0.01733 -0.01702 0.56372 D11 -2.95152 0.00001 0.00000 -0.01445 -0.01386 -2.96538 D12 -1.14659 -0.00002 0.00000 -0.01208 -0.01116 -1.15775 D13 -1.52569 0.00005 0.00000 -0.01652 -0.01671 -1.54240 D14 1.22523 0.00006 0.00000 -0.01364 -0.01355 1.21168 D15 3.03016 0.00003 0.00000 -0.01127 -0.01085 3.01931 D16 2.74468 -0.00006 0.00000 -0.01977 -0.02000 2.72468 D17 -0.78758 -0.00004 0.00000 -0.01689 -0.01684 -0.80442 D18 1.01735 -0.00008 0.00000 -0.01451 -0.01414 1.00321 D19 -0.56658 0.00001 0.00000 -0.01509 -0.01499 -0.58156 D20 2.96333 0.00000 0.00000 -0.02031 -0.02074 2.94260 D21 1.15689 0.00002 0.00000 -0.00355 -0.00391 1.15298 D22 -2.73017 0.00003 0.00000 -0.01086 -0.00955 -2.73972 D23 0.79974 0.00002 0.00000 -0.01609 -0.01530 0.78444 D24 -1.00670 0.00004 0.00000 0.00067 0.00153 -1.00517 D25 1.54088 -0.00003 0.00000 -0.01561 -0.01511 1.52578 D26 -1.21239 -0.00004 0.00000 -0.02083 -0.02085 -1.23325 D27 -3.01884 -0.00002 0.00000 -0.00407 -0.00402 -3.02286 D28 -1.47014 -0.00005 0.00000 0.07868 0.07991 -1.39023 D29 0.72887 -0.00004 0.00000 0.07002 0.07080 0.79967 D30 2.75321 0.00000 0.00000 0.07385 0.07479 2.82800 D31 0.59819 0.00006 0.00000 0.00279 0.00284 0.60104 D32 -2.71132 0.00002 0.00000 -0.00034 -0.00079 -2.71212 D33 -2.94991 0.00005 0.00000 0.00880 0.00937 -2.94054 D34 0.02376 0.00001 0.00000 0.00567 0.00574 0.02949 D35 -1.19720 -0.00002 0.00000 0.01479 0.01590 -1.18130 D36 1.77647 -0.00006 0.00000 0.01166 0.01226 1.78873 D37 2.99113 -0.00007 0.00000 -0.08437 -0.08431 2.90682 D38 -1.06007 -0.00009 0.00000 -0.08845 -0.08851 -1.14858 D39 0.88210 -0.00009 0.00000 -0.08046 -0.08021 0.80189 D40 -1.18408 -0.00003 0.00000 -0.08050 -0.08062 -1.26471 D41 1.04790 -0.00005 0.00000 -0.08458 -0.08483 0.96307 D42 2.99007 -0.00004 0.00000 -0.07659 -0.07652 2.91355 D43 0.93164 -0.00001 0.00000 -0.07886 -0.07884 0.85280 D44 -3.11956 -0.00004 0.00000 -0.08293 -0.08305 3.08058 D45 -1.17739 -0.00003 0.00000 -0.07494 -0.07474 -1.25213 D46 -0.00192 0.00000 0.00000 0.00563 0.00540 0.00348 D47 2.97255 0.00000 0.00000 0.00323 0.00271 2.97525 D48 -2.97620 0.00003 0.00000 0.00847 0.00873 -2.96747 D49 -0.00173 0.00003 0.00000 0.00606 0.00604 0.00431 D50 -0.60070 0.00004 0.00000 0.00451 0.00451 -0.59619 D51 2.94993 0.00000 0.00000 0.00056 0.00036 2.95029 D52 1.19541 0.00003 0.00000 0.01118 0.00995 1.20536 D53 2.70866 0.00005 0.00000 0.00695 0.00725 2.71591 D54 -0.02389 0.00001 0.00000 0.00299 0.00309 -0.02080 D55 -1.77841 0.00004 0.00000 0.01362 0.01269 -1.76573 D56 1.08302 -0.00005 0.00000 -0.08049 -0.07990 1.00312 D57 -2.96978 -0.00003 0.00000 -0.07222 -0.07183 -3.04161 D58 -0.86193 0.00000 0.00000 -0.06725 -0.06666 -0.92860 D59 -1.02433 -0.00003 0.00000 -0.08184 -0.08129 -1.10562 D60 1.20606 -0.00002 0.00000 -0.07357 -0.07322 1.13284 D61 -2.96928 0.00001 0.00000 -0.06860 -0.06806 -3.03733 D62 -3.14106 0.00001 0.00000 -0.07710 -0.07684 3.06528 D63 -0.91067 0.00002 0.00000 -0.06883 -0.06877 -0.97944 D64 1.19717 0.00005 0.00000 -0.06386 -0.06360 1.13357 D65 -0.05245 -0.00005 0.00000 -0.10848 -0.10875 -0.16121 D66 -2.40661 -0.00008 0.00000 -0.10517 -0.10706 -2.51367 D67 1.84916 0.00001 0.00000 -0.10354 -0.10222 1.74693 D68 -0.01334 -0.00004 0.00000 0.09260 0.09226 0.07892 D69 -1.80221 -0.00003 0.00000 0.06675 0.06649 -1.73572 D70 1.84533 -0.00003 0.00000 0.05428 0.05364 1.89897 D71 1.78035 0.00000 0.00000 0.07623 0.07617 1.85652 D72 -0.00853 0.00001 0.00000 0.05037 0.05040 0.04188 D73 -2.64417 0.00000 0.00000 0.03790 0.03755 -2.60662 D74 -1.86371 0.00002 0.00000 0.06493 0.06563 -1.79808 D75 2.63060 0.00003 0.00000 0.03907 0.03986 2.67046 D76 -0.00505 0.00003 0.00000 0.02660 0.02701 0.02197 D77 1.21564 -0.00004 0.00000 -0.03735 -0.03658 1.17906 D78 -1.93183 0.00000 0.00000 -0.03423 -0.03306 -1.96488 D79 -2.06214 0.00005 0.00000 0.07183 0.07245 -1.98969 D80 -0.44780 -0.00005 0.00000 -0.03079 -0.03090 -0.47870 D81 2.68792 -0.00002 0.00000 -0.02766 -0.02737 2.66055 D82 1.54843 0.00004 0.00000 0.08110 0.08103 1.62946 D83 -3.12041 -0.00006 0.00000 -0.02152 -0.02231 3.14046 D84 0.01530 -0.00003 0.00000 -0.01839 -0.01879 -0.00348 D85 -1.20014 -0.00002 0.00000 -0.04145 -0.04252 -1.24266 D86 1.94563 -0.00006 0.00000 -0.04657 -0.04841 1.89722 D87 3.13064 0.00002 0.00000 -0.02142 -0.02101 3.10963 D88 -0.00678 -0.00002 0.00000 -0.02654 -0.02690 -0.03367 D89 0.46106 0.00002 0.00000 -0.03218 -0.03195 0.42911 D90 -2.67635 -0.00002 0.00000 -0.03730 -0.03784 -2.71419 D91 0.01637 0.00000 0.00000 0.01493 0.01498 0.03135 D92 -3.12193 -0.00003 0.00000 0.01088 0.01034 -3.11159 D93 -1.61458 -0.00004 0.00000 -0.03968 -0.03819 -1.65277 D94 -0.01952 0.00001 0.00000 0.00169 0.00189 -0.01764 D95 3.11743 0.00004 0.00000 0.00417 0.00468 3.12210 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.242700 0.001800 NO RMS Displacement 0.053438 0.001200 NO Predicted change in Energy=-6.754450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169150 0.746352 -0.168149 2 6 0 -1.141836 -0.771697 -0.206233 3 6 0 0.199904 -1.344924 0.090651 4 6 0 1.349581 -0.661758 -0.302669 5 6 0 1.329142 0.732741 -0.277678 6 6 0 0.160022 1.361421 0.143757 7 1 0 0.230199 -2.432182 0.267224 8 1 0 -1.901135 -1.191618 0.509111 9 1 0 -1.440484 -1.120488 -1.233518 10 1 0 -1.493708 1.132703 -1.175542 11 1 0 -1.945487 1.094334 0.567022 12 1 0 2.293732 -1.198907 -0.468962 13 1 0 2.254860 1.306331 -0.427842 14 1 0 0.153202 2.444752 0.351942 15 6 0 0.366446 -0.721686 2.164213 16 1 0 1.211514 -1.404869 2.278380 17 6 0 0.430405 0.685384 2.184326 18 1 0 1.338270 1.285454 2.280094 19 6 0 -0.862102 1.173616 2.737993 20 6 0 -0.978985 -1.100410 2.677200 21 8 0 -1.560740 -2.155240 2.869414 22 8 0 -1.327550 2.272230 2.997984 23 8 0 -1.696815 0.068216 2.999781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518772 0.000000 3 C 2.512911 1.488958 0.000000 4 C 2.888750 2.495706 1.393978 0.000000 5 C 2.500729 2.893816 2.393227 1.394872 0.000000 6 C 1.497429 2.523394 2.707159 2.389058 1.392727 7 H 3.500115 2.205414 1.101919 2.170759 3.394308 8 H 2.179498 1.124538 2.147784 3.392182 3.841469 9 H 2.166500 1.125238 2.120063 2.976806 3.466830 10 H 1.126697 2.165667 3.257331 3.473657 2.989082 11 H 1.124396 2.173902 3.283232 3.833758 3.401097 12 H 3.983224 3.471983 2.172234 1.098910 2.167554 13 H 3.479205 3.988090 3.394235 2.169924 1.099322 14 H 2.214423 3.512011 3.798959 3.392674 2.170308 15 C 3.154854 2.810059 2.171594 2.656248 3.000829 16 H 4.034950 3.480297 2.411039 2.689441 3.334164 17 C 2.845423 3.210887 2.925535 2.974024 2.621342 18 H 3.545656 4.069965 3.606719 3.234567 2.616825 19 C 2.953387 3.539909 3.805170 4.183990 3.753691 20 C 3.397456 2.906675 2.853034 3.807132 4.173631 21 O 4.218929 3.398422 3.387920 4.556596 5.157134 22 O 3.518209 4.423459 4.885643 5.164265 4.489767 23 O 3.282389 3.360354 3.749339 4.551876 4.509961 6 7 8 9 10 6 C 0.000000 7 H 3.796259 0.000000 8 H 3.301494 2.477921 0.000000 9 H 3.258585 2.600759 1.803888 0.000000 10 H 2.127836 4.214479 2.899400 2.254565 0.000000 11 H 2.164176 4.154492 2.287116 2.898691 1.800585 12 H 3.388720 2.514180 4.307388 3.812488 4.503373 13 H 2.172121 4.307998 4.938616 4.493788 3.826352 14 H 1.103174 4.878277 4.179496 4.214789 2.601344 15 C 2.909327 2.557915 2.846423 3.868929 4.248871 16 H 3.648919 2.462336 3.586694 4.409920 5.068242 17 C 2.166577 3.665321 3.430097 4.294537 3.897566 18 H 2.440896 4.370387 4.445898 5.084829 4.470442 19 C 2.794650 4.505508 3.412014 4.622806 3.964387 20 C 3.711641 3.007279 2.357815 3.937905 4.482785 21 O 4.770443 3.171049 2.572055 4.233110 5.213131 22 O 3.345005 5.658191 4.303689 5.424841 4.329487 23 O 3.643775 4.175194 2.798637 4.404491 4.313666 11 12 13 14 15 11 H 0.000000 12 H 4.929827 0.000000 13 H 4.321761 2.505878 0.000000 14 H 2.504872 4.304881 2.514166 0.000000 15 C 3.345741 3.297845 3.794431 3.654603 0.000000 16 H 4.375091 2.959984 3.970241 4.432919 1.092663 17 C 2.903063 3.749997 3.246172 2.555357 1.408666 18 H 3.708666 3.826521 2.858931 2.542858 2.233043 19 C 2.427576 5.086523 4.444725 2.887883 2.330391 20 C 3.194352 4.540783 5.088364 4.388262 1.488883 21 O 4.001096 5.188090 6.116631 5.516809 2.503284 22 O 2.771076 6.097720 5.050040 3.037092 3.539538 23 O 2.651994 5.437117 5.375618 4.010179 2.362026 16 17 18 19 20 16 H 0.000000 17 C 2.233413 0.000000 18 H 2.693308 1.092463 0.000000 19 C 3.340616 1.488453 2.250293 0.000000 20 C 2.247229 2.327738 3.349584 2.277840 0.000000 21 O 2.932195 3.535979 4.537613 3.403916 1.219856 22 O 4.526117 2.504102 2.931841 1.221143 3.405746 23 O 3.338979 2.360281 3.348337 1.409676 1.408910 21 22 23 21 O 0.000000 22 O 4.435471 0.000000 23 O 2.231428 2.234734 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 0.897527 -0.657814 1.489905 2 6 0 1.003840 0.853185 1.379221 3 6 0 1.454752 1.315865 0.037729 4 6 0 2.351728 0.543189 -0.698193 5 6 0 2.265027 -0.845186 -0.595397 6 6 0 1.282422 -1.378587 0.235060 7 1 0 1.361137 2.396770 -0.154903 8 1 0 0.018599 1.331342 1.634665 9 1 0 1.748436 1.227104 2.135475 10 1 0 1.582933 -1.014603 2.309885 11 1 0 -0.143616 -0.943734 1.803809 12 1 0 2.996801 1.002923 -1.459854 13 1 0 2.843193 -1.491132 -1.271405 14 1 0 1.057419 -2.458297 0.210700 15 6 0 -0.267302 0.676773 -1.120681 16 1 0 0.091951 1.289441 -1.951035 17 6 0 -0.307304 -0.730917 -1.086812 18 1 0 0.049326 -1.402350 -1.871330 19 6 0 -1.460917 -1.114677 -0.228092 20 6 0 -1.378837 1.161503 -0.256795 21 8 0 -1.798995 2.259336 0.069211 22 8 0 -1.964712 -2.172801 0.115061 23 8 0 -2.067768 0.053782 0.275518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224238 0.8838677 0.6773640 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 470.9316535018 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999379 0.027278 0.002438 0.022171 Ang= 4.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500739043921E-01 A.U. after 15 cycles NFock= 14 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 0.003480814 0.004062435 0.000588624 2 6 0.000839211 -0.001385646 0.000326988 3 6 0.000116328 -0.000653152 0.000371898 4 6 0.000430082 -0.002250902 0.000375866 5 6 0.000407624 0.000665468 -0.000741719 6 6 -0.006028627 0.000560272 -0.000361584 7 1 -0.000018929 -0.000311437 -0.000344392 8 1 -0.001031758 0.000122083 -0.001458699 9 1 -0.000209465 -0.000520127 -0.000251573 10 1 0.000767005 0.000475511 0.000580976 11 1 0.000871732 0.000624777 0.000089366 12 1 0.000333273 -0.000472281 -0.000158886 13 1 0.000137615 0.000167718 -0.000080188 14 1 -0.000588670 -0.000657007 -0.000225604 15 6 0.000751666 -0.001427896 0.000251077 16 1 0.000118144 0.000007347 -0.000221029 17 6 -0.000937061 0.001448857 0.000346417 18 1 -0.000114398 0.000152049 0.000086052 19 6 -0.000900623 0.001520293 -0.000488574 20 6 0.001284259 0.000229018 0.000604363 21 8 -0.000735285 -0.001932500 0.000551464 22 8 0.000643519 -0.001320624 -0.000344941 23 8 0.000383543 0.000895743 0.000504097 ------------------------------------------------------------------- Cartesian Forces: Max 0.006028627 RMS 0.001217793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005459346 RMS 0.000660620 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 20 22 24 25 28 29 32 33 34 35 36 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 --- -0.05714 0.00156 0.00389 0.00699 0.01314 Eigenvalues --- 0.01458 0.01733 0.01926 0.02240 0.02567 Eigenvalues --- 0.02766 0.02960 0.03299 0.03555 0.03707 Eigenvalues --- 0.04276 0.04389 0.04553 0.04944 0.05426 Eigenvalues --- 0.06452 0.06910 0.07166 0.07387 0.08059 Eigenvalues --- 0.08189 0.08941 0.09062 0.09289 0.10046 Eigenvalues --- 0.11125 0.12152 0.12815 0.13958 0.15720 Eigenvalues --- 0.15994 0.17609 0.19231 0.19981 0.24889 Eigenvalues --- 0.25805 0.26301 0.27566 0.31440 0.32830 Eigenvalues --- 0.35170 0.35616 0.35660 0.36122 0.36168 Eigenvalues --- 0.36199 0.36221 0.36387 0.36645 0.36771 Eigenvalues --- 0.38391 0.39363 0.44684 0.50776 0.51542 Eigenvalues --- 0.63852 0.88969 0.954501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D32 D53 D75 1 0.50949 0.45726 -0.17940 0.17546 0.17297 D89 D31 D13 D10 D50 1 -0.15249 -0.15119 -0.14918 -0.14872 0.14539 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00423 -0.00036 0.00001 -0.05714 2 R2 0.02602 -0.00166 0.00055 0.00156 3 R3 -0.01586 0.00294 0.00084 0.00389 4 R4 -0.01364 0.00543 0.00059 0.00699 5 R5 -0.00457 -0.00822 0.00049 0.01314 6 R6 -0.00815 0.00593 0.00049 0.01458 7 R7 -0.01375 0.00154 -0.00009 0.01733 8 R8 0.06600 -0.08843 0.00032 0.01926 9 R9 -0.00839 -0.00301 -0.00021 0.02240 10 R10 -0.25689 0.45726 -0.00052 0.02567 11 R11 -0.03974 0.08795 0.00004 0.02766 12 R12 -0.00787 0.00229 -0.00060 0.02960 13 R13 0.06460 -0.08321 0.00017 0.03299 14 R14 -0.00792 0.00368 -0.00023 0.03555 15 R15 -0.00856 0.00146 -0.00018 0.03707 16 R16 -0.31523 0.50949 -0.00014 0.04276 17 R17 0.23208 0.02168 0.00029 0.04389 18 R18 -0.00532 -0.00236 0.00014 0.04553 19 R19 0.00497 -0.08727 0.00005 0.04944 20 R20 0.01726 0.01947 -0.00001 0.05426 21 R21 -0.00529 -0.00620 0.00021 0.06452 22 R22 0.01532 0.02192 -0.00034 0.06910 23 R23 0.01499 0.01158 0.00001 0.07166 24 R24 -0.00290 0.02292 -0.00052 0.07387 25 R25 0.01506 0.00783 0.00018 0.08059 26 R26 0.00327 0.01703 0.00011 0.08189 27 A1 -0.00974 0.01078 -0.00021 0.08941 28 A2 -0.00079 -0.00917 0.00087 0.09062 29 A3 -0.00017 0.00267 -0.00037 0.09289 30 A4 -0.00893 0.00754 -0.00038 0.10046 31 A5 0.00853 -0.00192 -0.00057 0.11125 32 A6 0.01230 -0.01152 0.00017 0.12152 33 A7 -0.03636 0.03009 0.00008 0.12815 34 A8 0.03817 -0.01730 0.00026 0.13958 35 A9 -0.00532 -0.00998 -0.00010 0.15720 36 A10 -0.02528 0.00591 0.00016 0.15994 37 A11 0.02907 -0.02716 -0.00007 0.17609 38 A12 0.00173 0.01756 -0.00083 0.19231 39 A13 -0.03546 0.03367 0.00008 0.19981 40 A14 -0.00846 -0.00048 0.00021 0.24889 41 A15 0.05639 -0.04403 0.00065 0.25805 42 A16 -0.01891 0.02117 -0.00175 0.26301 43 A17 0.10264 -0.07523 0.00236 0.27566 44 A18 0.00149 -0.01979 0.00182 0.31440 45 A19 -0.02643 0.02220 0.00495 0.32830 46 A20 0.00959 0.00676 -0.00074 0.35170 47 A21 0.01908 -0.03276 -0.00069 0.35616 48 A22 -0.02857 0.01850 0.00022 0.35660 49 A23 0.01680 -0.03173 0.00008 0.36122 50 A24 0.01338 0.00915 0.00056 0.36168 51 A25 -0.03789 0.04242 -0.00009 0.36199 52 A26 -0.01178 0.00770 -0.00134 0.36221 53 A27 0.03604 -0.05802 0.00039 0.36387 54 A28 -0.01439 0.00793 0.00011 0.36645 55 A29 0.09060 -0.06850 0.00019 0.36771 56 A30 0.03557 -0.02088 0.00076 0.38391 57 A31 -0.04214 0.05814 0.00348 0.39363 58 A32 0.09195 -0.06970 0.00146 0.44684 59 A33 -0.00719 0.00023 0.00024 0.50776 60 A34 0.08596 -0.08035 -0.00218 0.51542 61 A35 -0.05000 0.04170 0.00156 0.63852 62 A36 -0.02274 0.01003 0.00283 0.88969 63 A37 -0.01599 0.02474 0.00010 0.95450 64 A38 0.02356 -0.02507 0.000001000.00000 65 A39 0.06944 -0.08601 0.000001000.00000 66 A40 0.07482 -0.03068 0.000001000.00000 67 A41 -0.05400 0.05158 0.000001000.00000 68 A42 -0.00237 0.01109 0.000001000.00000 69 A43 -0.02727 0.00975 0.000001000.00000 70 A44 -0.02941 0.01040 0.000001000.00000 71 A45 0.01845 -0.01116 0.000001000.00000 72 A46 0.01096 0.00078 0.000001000.00000 73 A47 -0.09173 0.05407 0.000001000.00000 74 A48 0.02293 -0.03979 0.000001000.00000 75 A49 0.07698 0.00744 0.000001000.00000 76 A50 -0.02946 0.01297 0.000001000.00000 77 A51 0.02396 -0.01721 0.000001000.00000 78 A52 0.00551 0.00420 0.000001000.00000 79 A53 -0.02272 -0.00648 0.000001000.00000 80 D1 0.01299 0.01213 0.000001000.00000 81 D2 -0.01746 0.02855 0.000001000.00000 82 D3 0.00342 0.03401 0.000001000.00000 83 D4 -0.00518 0.02226 0.000001000.00000 84 D5 -0.03563 0.03867 0.000001000.00000 85 D6 -0.01476 0.04414 0.000001000.00000 86 D7 0.00904 0.00472 0.000001000.00000 87 D8 -0.02141 0.02114 0.000001000.00000 88 D9 -0.00054 0.02660 0.000001000.00000 89 D10 0.13289 -0.14872 0.000001000.00000 90 D11 -0.04295 0.00933 0.000001000.00000 91 D12 0.01406 -0.04395 0.000001000.00000 92 D13 0.14617 -0.14918 0.000001000.00000 93 D14 -0.02967 0.00887 0.000001000.00000 94 D15 0.02734 -0.04441 0.000001000.00000 95 D16 0.13206 -0.13870 0.000001000.00000 96 D17 -0.04378 0.01935 0.000001000.00000 97 D18 0.01323 -0.03393 0.000001000.00000 98 D19 -0.18309 0.13404 0.000001000.00000 99 D20 -0.00714 -0.01920 0.000001000.00000 100 D21 -0.03655 0.02690 0.000001000.00000 101 D22 -0.18763 0.13052 0.000001000.00000 102 D23 -0.01168 -0.02271 0.000001000.00000 103 D24 -0.04109 0.02338 0.000001000.00000 104 D25 -0.19244 0.12157 0.000001000.00000 105 D26 -0.01648 -0.03167 0.000001000.00000 106 D27 -0.04589 0.01442 0.000001000.00000 107 D28 0.03809 -0.00518 0.000001000.00000 108 D29 0.00062 0.02525 0.000001000.00000 109 D30 0.02295 0.00586 0.000001000.00000 110 D31 0.21453 -0.15119 0.000001000.00000 111 D32 0.23109 -0.17940 0.000001000.00000 112 D33 0.03262 0.00446 0.000001000.00000 113 D34 0.04918 -0.02375 0.000001000.00000 114 D35 0.09359 -0.06085 0.000001000.00000 115 D36 0.11015 -0.08906 0.000001000.00000 116 D37 0.02476 -0.00874 0.000001000.00000 117 D38 0.00514 0.00906 0.000001000.00000 118 D39 0.02118 0.00269 0.000001000.00000 119 D40 0.01992 0.00222 0.000001000.00000 120 D41 0.00030 0.02002 0.000001000.00000 121 D42 0.01634 0.01366 0.000001000.00000 122 D43 0.02048 0.00637 0.000001000.00000 123 D44 0.00087 0.02417 0.000001000.00000 124 D45 0.01690 0.01780 0.000001000.00000 125 D46 -0.05257 0.00405 0.000001000.00000 126 D47 -0.04073 -0.02176 0.000001000.00000 127 D48 -0.06810 0.02812 0.000001000.00000 128 D49 -0.05626 0.00231 0.000001000.00000 129 D50 -0.11362 0.14539 0.000001000.00000 130 D51 0.06986 -0.02018 0.000001000.00000 131 D52 -0.02415 0.04430 0.000001000.00000 132 D53 -0.12583 0.17546 0.000001000.00000 133 D54 0.05765 0.00989 0.000001000.00000 134 D55 -0.03636 0.07437 0.000001000.00000 135 D56 0.00811 0.01977 0.000001000.00000 136 D57 -0.01608 0.03431 0.000001000.00000 137 D58 -0.02406 0.02614 0.000001000.00000 138 D59 0.02020 0.00122 0.000001000.00000 139 D60 -0.00399 0.01576 0.000001000.00000 140 D61 -0.01196 0.00759 0.000001000.00000 141 D62 0.01445 0.00782 0.000001000.00000 142 D63 -0.00975 0.02237 0.000001000.00000 143 D64 -0.01772 0.01419 0.000001000.00000 144 D65 -0.05186 0.04021 0.000001000.00000 145 D66 -0.02760 0.03008 0.000001000.00000 146 D67 -0.02857 0.02679 0.000001000.00000 147 D68 -0.01586 -0.01672 0.000001000.00000 148 D69 -0.10097 0.09291 0.000001000.00000 149 D70 0.07615 -0.05653 0.000001000.00000 150 D71 0.07630 -0.08898 0.000001000.00000 151 D72 -0.00882 0.02065 0.000001000.00000 152 D73 0.16830 -0.12879 0.000001000.00000 153 D74 -0.10310 0.06335 0.000001000.00000 154 D75 -0.18822 0.17297 0.000001000.00000 155 D76 -0.01110 0.02353 0.000001000.00000 156 D77 -0.04288 -0.00606 0.000001000.00000 157 D78 -0.03555 -0.02920 0.000001000.00000 158 D79 -0.13947 0.12489 0.000001000.00000 159 D80 -0.19788 0.12232 0.000001000.00000 160 D81 -0.19056 0.09918 0.000001000.00000 161 D82 0.03729 -0.02771 0.000001000.00000 162 D83 -0.02113 -0.03028 0.000001000.00000 163 D84 -0.01380 -0.05341 0.000001000.00000 164 D85 0.08740 -0.03438 0.000001000.00000 165 D86 0.08519 -0.02200 0.000001000.00000 166 D87 0.03408 0.00142 0.000001000.00000 167 D88 0.03187 0.01380 0.000001000.00000 168 D89 0.20930 -0.15249 0.000001000.00000 169 D90 0.20708 -0.14011 0.000001000.00000 170 D91 -0.04085 -0.04763 0.000001000.00000 171 D92 -0.04264 -0.03784 0.000001000.00000 172 D93 0.10282 0.00305 0.000001000.00000 173 D94 0.03413 0.06187 0.000001000.00000 174 D95 0.03985 0.04364 0.000001000.00000 RFO step: Lambda0=3.515632716D-09 Lambda=-6.20625394D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03406727 RMS(Int)= 0.00063238 Iteration 2 RMS(Cart)= 0.00074285 RMS(Int)= 0.00027084 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00027084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87006 0.00330 0.00000 0.00699 0.00675 2.87681 R2 2.82973 -0.00546 0.00000 -0.01478 -0.01484 2.81489 R3 2.12915 -0.00058 0.00000 -0.00109 -0.00109 2.12806 R4 2.12480 -0.00035 0.00000 -0.00069 -0.00069 2.12411 R5 2.81372 0.00044 0.00000 0.00103 0.00116 2.81488 R6 2.12507 0.00030 0.00000 -0.00088 -0.00068 2.12439 R7 2.12639 0.00045 0.00000 0.00175 0.00175 2.12814 R8 2.63424 -0.00018 0.00000 0.00057 0.00065 2.63489 R9 2.08233 0.00025 0.00000 0.00053 0.00053 2.08285 R10 4.10372 0.00024 0.00000 -0.00066 -0.00127 4.10245 R11 2.63593 0.00224 0.00000 0.00374 0.00395 2.63988 R12 2.07664 0.00054 0.00000 0.00103 0.00103 2.07767 R13 2.63187 0.00186 0.00000 0.00325 0.00337 2.63525 R14 2.07742 0.00021 0.00000 0.00030 0.00030 2.07772 R15 2.08470 -0.00068 0.00000 -0.00171 -0.00171 2.08299 R16 4.09424 0.00021 0.00000 0.00581 0.00596 4.10019 R17 4.45562 0.00109 0.00000 0.10559 0.10587 4.56150 R18 2.06483 0.00006 0.00000 -0.00011 -0.00011 2.06473 R19 2.66199 0.00203 0.00000 0.00290 0.00261 2.66461 R20 2.81358 0.00013 0.00000 -0.00085 -0.00117 2.81241 R21 2.06445 0.00000 0.00000 0.00013 0.00013 2.06459 R22 2.81277 -0.00037 0.00000 -0.00088 -0.00090 2.81186 R23 2.30763 -0.00151 0.00000 -0.00134 -0.00134 2.30629 R24 2.66390 -0.00018 0.00000 -0.00033 -0.00004 2.66386 R25 2.30519 0.00211 0.00000 0.00140 0.00140 2.30659 R26 2.66245 0.00092 0.00000 0.00136 0.00157 2.66402 A1 1.98211 0.00080 0.00000 -0.00025 -0.00030 1.98181 A2 1.90234 0.00032 0.00000 0.00262 0.00280 1.90514 A3 1.91574 0.00033 0.00000 0.00469 0.00454 1.92029 A4 1.87663 -0.00083 0.00000 -0.00456 -0.00449 1.87213 A5 1.92789 -0.00088 0.00000 -0.00376 -0.00379 1.92411 A6 1.85416 0.00023 0.00000 0.00125 0.00122 1.85538 A7 1.97796 -0.00026 0.00000 0.00254 0.00258 1.98054 A8 1.92319 0.00016 0.00000 -0.00068 -0.00149 1.92170 A9 1.90492 0.00033 0.00000 0.00001 0.00026 1.90518 A10 1.91543 0.00017 0.00000 0.00781 0.00824 1.92367 A11 1.87745 -0.00007 0.00000 -0.00396 -0.00416 1.87328 A12 1.86063 -0.00033 0.00000 -0.00643 -0.00614 1.85449 A13 2.09239 -0.00038 0.00000 -0.00365 -0.00357 2.08882 A14 2.02260 0.00047 0.00000 0.00029 0.00027 2.02286 A15 1.72036 -0.00033 0.00000 0.01853 0.01814 1.73850 A16 2.10146 -0.00014 0.00000 0.00101 0.00101 2.10247 A17 1.63636 0.00023 0.00000 -0.01419 -0.01413 1.62223 A18 1.69921 0.00020 0.00000 0.00232 0.00241 1.70162 A19 2.06328 -0.00049 0.00000 -0.00164 -0.00177 2.06150 A20 2.10801 -0.00001 0.00000 -0.00009 -0.00004 2.10797 A21 2.09899 0.00052 0.00000 0.00245 0.00249 2.10148 A22 2.05896 0.00034 0.00000 0.00240 0.00231 2.06127 A23 2.10231 -0.00013 0.00000 -0.00068 -0.00067 2.10164 A24 2.10911 -0.00021 0.00000 -0.00128 -0.00122 2.10789 A25 2.09057 -0.00005 0.00000 -0.00130 -0.00119 2.08938 A26 2.02326 -0.00041 0.00000 -0.00163 -0.00177 2.02149 A27 1.75055 0.00035 0.00000 -0.00484 -0.00524 1.74531 A28 2.10085 0.00041 0.00000 0.00253 0.00259 2.10344 A29 1.61019 -0.00034 0.00000 0.00502 0.00499 1.61518 A30 1.70061 0.00014 0.00000 0.00085 0.00120 1.70181 A31 1.88222 -0.00024 0.00000 -0.01805 -0.01902 1.86320 A32 1.55043 -0.00023 0.00000 0.00998 0.01051 1.56095 A33 1.87946 -0.00005 0.00000 -0.00280 -0.00342 1.87604 A34 1.75858 0.00029 0.00000 -0.01281 -0.01315 1.74544 A35 2.19929 0.00041 0.00000 -0.00077 -0.00088 2.19841 A36 2.09884 -0.00001 0.00000 0.00159 0.00148 2.10032 A37 1.86522 -0.00038 0.00000 0.00119 0.00156 1.86678 A38 1.86770 0.00016 0.00000 0.00704 0.00642 1.87412 A39 1.58568 0.00001 0.00000 -0.01654 -0.01618 1.56950 A40 1.71088 -0.00029 0.00000 0.01920 0.01932 1.73020 A41 2.19894 -0.00004 0.00000 -0.00071 -0.00077 2.19817 A42 1.86871 0.00021 0.00000 -0.00063 -0.00078 1.86793 A43 2.10464 -0.00013 0.00000 -0.00198 -0.00176 2.10288 A44 2.35361 -0.00003 0.00000 -0.00008 0.00001 2.35363 A45 1.90292 -0.00012 0.00000 0.00023 0.00003 1.90295 A46 2.02666 0.00015 0.00000 -0.00015 -0.00005 2.02661 A47 1.61725 -0.00030 0.00000 -0.00532 -0.00609 1.61117 A48 1.49565 0.00054 0.00000 0.04787 0.04813 1.54378 A49 1.61417 -0.00032 0.00000 -0.05542 -0.05502 1.55914 A50 2.35350 0.00006 0.00000 -0.00006 -0.00031 2.35319 A51 1.90530 -0.00028 0.00000 -0.00160 -0.00191 1.90339 A52 2.02438 0.00023 0.00000 0.00166 0.00222 2.02660 A53 1.88201 0.00058 0.00000 0.00152 0.00157 1.88358 D1 0.01195 -0.00002 0.00000 -0.00564 -0.00583 0.00612 D2 2.16585 0.00013 0.00000 0.00590 0.00572 2.17157 D3 -2.07979 0.00001 0.00000 -0.00227 -0.00240 -2.08219 D4 2.10353 -0.00034 0.00000 -0.00975 -0.00976 2.09376 D5 -2.02576 -0.00018 0.00000 0.00180 0.00178 -2.02397 D6 0.01179 -0.00030 0.00000 -0.00638 -0.00634 0.00545 D7 -2.15561 0.00030 0.00000 -0.00414 -0.00413 -2.15974 D8 -0.00171 0.00045 0.00000 0.00740 0.00741 0.00570 D9 2.03584 0.00033 0.00000 -0.00077 -0.00071 2.03513 D10 0.56372 -0.00005 0.00000 0.00584 0.00602 0.56974 D11 -2.96538 -0.00008 0.00000 0.00533 0.00560 -2.95978 D12 -1.15775 0.00015 0.00000 0.00318 0.00361 -1.15414 D13 -1.54240 -0.00037 0.00000 0.00586 0.00581 -1.53660 D14 1.21168 -0.00040 0.00000 0.00535 0.00539 1.21707 D15 3.01931 -0.00017 0.00000 0.00320 0.00340 3.02270 D16 2.72468 0.00029 0.00000 0.00892 0.00885 2.73354 D17 -0.80442 0.00026 0.00000 0.00842 0.00844 -0.79599 D18 1.00321 0.00049 0.00000 0.00627 0.00644 1.00965 D19 -0.58156 -0.00015 0.00000 0.00290 0.00293 -0.57863 D20 2.94260 0.00000 0.00000 0.00907 0.00888 2.95147 D21 1.15298 -0.00017 0.00000 -0.00348 -0.00366 1.14932 D22 -2.73972 -0.00030 0.00000 -0.00395 -0.00329 -2.74301 D23 0.78444 -0.00015 0.00000 0.00222 0.00266 0.78710 D24 -1.00517 -0.00032 0.00000 -0.01034 -0.00988 -1.01505 D25 1.52578 0.00004 0.00000 0.00176 0.00199 1.52777 D26 -1.23325 0.00020 0.00000 0.00793 0.00794 -1.22531 D27 -3.02286 0.00002 0.00000 -0.00462 -0.00460 -3.02746 D28 -1.39023 0.00019 0.00000 -0.05131 -0.05074 -1.44097 D29 0.79967 0.00009 0.00000 -0.04302 -0.04262 0.75704 D30 2.82800 -0.00009 0.00000 -0.04723 -0.04673 2.78126 D31 0.60104 -0.00035 0.00000 -0.00095 -0.00090 0.60013 D32 -2.71212 -0.00014 0.00000 0.00409 0.00391 -2.70821 D33 -2.94054 -0.00038 0.00000 -0.00762 -0.00735 -2.94789 D34 0.02949 -0.00018 0.00000 -0.00258 -0.00253 0.02696 D35 -1.18130 -0.00003 0.00000 -0.01338 -0.01295 -1.19425 D36 1.78873 0.00018 0.00000 -0.00834 -0.00813 1.78060 D37 2.90682 0.00050 0.00000 0.05618 0.05626 2.96308 D38 -1.14858 0.00084 0.00000 0.05860 0.05863 -1.08996 D39 0.80189 0.00054 0.00000 0.05361 0.05380 0.85569 D40 -1.26471 0.00010 0.00000 0.05249 0.05244 -1.21227 D41 0.96307 0.00045 0.00000 0.05490 0.05481 1.01788 D42 2.91355 0.00014 0.00000 0.04992 0.04998 2.96353 D43 0.85280 0.00004 0.00000 0.05116 0.05117 0.90397 D44 3.08058 0.00038 0.00000 0.05358 0.05354 3.13412 D45 -1.25213 0.00007 0.00000 0.04859 0.04871 -1.20342 D46 0.00348 0.00001 0.00000 -0.00117 -0.00129 0.00218 D47 2.97525 -0.00001 0.00000 0.00157 0.00133 2.97659 D48 -2.96747 -0.00014 0.00000 -0.00593 -0.00583 -2.97330 D49 0.00431 -0.00017 0.00000 -0.00319 -0.00321 0.00110 D50 -0.59619 -0.00026 0.00000 -0.00367 -0.00370 -0.59989 D51 2.95029 -0.00004 0.00000 -0.00216 -0.00223 2.94805 D52 1.20536 -0.00006 0.00000 -0.00654 -0.00704 1.19832 D53 2.71591 -0.00024 0.00000 -0.00648 -0.00639 2.70952 D54 -0.02080 -0.00003 0.00000 -0.00497 -0.00493 -0.02573 D55 -1.76573 -0.00005 0.00000 -0.00935 -0.00973 -1.77545 D56 1.00312 0.00019 0.00000 0.04996 0.05023 1.05334 D57 -3.04161 0.00019 0.00000 0.04439 0.04456 -2.99705 D58 -0.92860 0.00004 0.00000 0.04147 0.04176 -0.88684 D59 -1.10562 0.00027 0.00000 0.05087 0.05110 -1.05452 D60 1.13284 0.00027 0.00000 0.04529 0.04543 1.17827 D61 -3.03733 0.00011 0.00000 0.04237 0.04263 -2.99470 D62 3.06528 -0.00011 0.00000 0.04731 0.04742 3.11271 D63 -0.97944 -0.00011 0.00000 0.04173 0.04176 -0.93769 D64 1.13357 -0.00026 0.00000 0.03881 0.03896 1.17253 D65 -0.16121 0.00036 0.00000 0.06731 0.06704 -0.09417 D66 -2.51367 0.00029 0.00000 0.06749 0.06667 -2.44700 D67 1.74693 0.00004 0.00000 0.06180 0.06209 1.80903 D68 0.07892 0.00023 0.00000 -0.05785 -0.05805 0.02087 D69 -1.73572 0.00010 0.00000 -0.04127 -0.04141 -1.77713 D70 1.89897 0.00005 0.00000 -0.03386 -0.03414 1.86483 D71 1.85652 0.00008 0.00000 -0.04727 -0.04730 1.80922 D72 0.04188 -0.00004 0.00000 -0.03069 -0.03067 0.01121 D73 -2.60662 -0.00010 0.00000 -0.02327 -0.02339 -2.63001 D74 -1.79808 0.00008 0.00000 -0.04272 -0.04245 -1.84054 D75 2.67046 -0.00004 0.00000 -0.02614 -0.02582 2.64464 D76 0.02197 -0.00010 0.00000 -0.01872 -0.01855 0.00342 D77 1.17906 0.00006 0.00000 0.01968 0.02001 1.19906 D78 -1.96488 0.00005 0.00000 0.01822 0.01871 -1.94618 D79 -1.98969 -0.00032 0.00000 -0.04702 -0.04668 -2.03637 D80 -0.47870 0.00015 0.00000 0.01521 0.01516 -0.46354 D81 2.66055 0.00014 0.00000 0.01375 0.01386 2.67440 D82 1.62946 -0.00047 0.00000 -0.05043 -0.05036 1.57911 D83 3.14046 0.00000 0.00000 0.01180 0.01148 -3.13125 D84 -0.00348 -0.00001 0.00000 0.01034 0.01018 0.00669 D85 -1.24266 0.00010 0.00000 0.03187 0.03146 -1.21120 D86 1.89722 0.00030 0.00000 0.03610 0.03540 1.93262 D87 3.10963 -0.00002 0.00000 0.01712 0.01726 3.12689 D88 -0.03367 0.00018 0.00000 0.02135 0.02120 -0.01248 D89 0.42911 -0.00009 0.00000 0.02365 0.02374 0.45285 D90 -2.71419 0.00011 0.00000 0.02788 0.02768 -2.68651 D91 0.03135 -0.00018 0.00000 -0.01473 -0.01470 0.01665 D92 -3.11159 -0.00002 0.00000 -0.01138 -0.01160 -3.12319 D93 -1.65277 0.00057 0.00000 0.02826 0.02878 -1.62399 D94 -0.01764 0.00012 0.00000 0.00305 0.00312 -0.01451 D95 3.12210 0.00012 0.00000 0.00190 0.00209 3.12420 Item Value Threshold Converged? Maximum Force 0.005459 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.155903 0.001800 NO RMS Displacement 0.034151 0.001200 NO Predicted change in Energy=-3.447003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155249 0.776333 -0.182518 2 6 0 -1.154253 -0.745842 -0.205128 3 6 0 0.175568 -1.342998 0.101143 4 6 0 1.337263 -0.681108 -0.294454 5 6 0 1.336657 0.715774 -0.279353 6 6 0 0.174969 1.367720 0.133092 7 1 0 0.185365 -2.430589 0.279720 8 1 0 -1.931144 -1.143347 0.503536 9 1 0 -1.452885 -1.100429 -1.231448 10 1 0 -1.459922 1.160766 -1.196193 11 1 0 -1.928853 1.149995 0.542297 12 1 0 2.272464 -1.235422 -0.458571 13 1 0 2.271140 1.274493 -0.432452 14 1 0 0.182927 2.451252 0.335317 15 6 0 0.387539 -0.714666 2.168310 16 1 0 1.255437 -1.370949 2.267496 17 6 0 0.409585 0.695139 2.182560 18 1 0 1.298768 1.321647 2.284872 19 6 0 -0.898482 1.145784 2.730236 20 6 0 -0.936695 -1.133533 2.702991 21 8 0 -1.478239 -2.206391 2.916445 22 8 0 -1.403302 2.230640 2.970453 23 8 0 -1.689374 0.015488 3.020150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522343 0.000000 3 C 2.518552 1.489570 0.000000 4 C 2.889512 2.493957 1.394322 0.000000 5 C 2.494523 2.889025 2.394045 1.396964 0.000000 6 C 1.489574 2.519597 2.710907 2.394039 1.394512 7 H 3.506459 2.206360 1.102197 2.171918 3.396709 8 H 2.181250 1.124177 2.154069 3.396018 3.840282 9 H 2.170502 1.126165 2.118135 2.972997 3.462171 10 H 1.126123 2.170438 3.259869 3.468411 2.976486 11 H 1.124030 2.180103 3.292145 3.836744 3.395175 12 H 3.984041 3.470779 2.172976 1.099454 2.171409 13 H 3.471422 3.983308 3.395203 2.171530 1.099483 14 H 2.205498 3.507355 3.801477 3.397173 2.172740 15 C 3.182714 2.830424 2.170925 2.639756 2.989656 16 H 4.052752 3.508736 2.420740 2.654461 3.293546 17 C 2.837057 3.197353 2.922510 2.981651 2.630761 18 H 3.522439 4.061024 3.623615 3.265797 2.635102 19 C 2.947297 3.501432 3.776209 4.181488 3.773378 20 C 3.467206 2.941902 2.837361 3.789493 4.181201 21 O 4.313297 3.461558 3.377343 4.534690 5.164863 22 O 3.481058 4.359562 4.847335 5.162227 4.512586 23 O 3.334855 3.356843 3.720765 4.542288 4.531444 6 7 8 9 10 6 C 0.000000 7 H 3.801152 0.000000 8 H 3.298242 2.487307 0.000000 9 H 3.256324 2.595537 1.800206 0.000000 10 H 2.117239 4.217003 2.901735 2.261481 0.000000 11 H 2.154280 4.166467 2.293670 2.904674 1.800656 12 H 3.394982 2.515845 4.313287 3.807070 4.496277 13 H 2.173123 4.311064 4.937733 4.488542 3.810125 14 H 1.102270 4.882158 4.173575 4.212490 2.590334 15 C 2.919526 2.559695 2.886439 3.885142 4.272031 16 H 3.636399 2.493821 3.649337 4.432922 5.077391 17 C 2.169730 3.666231 3.417332 4.283492 3.889452 18 H 2.428003 4.397678 4.436404 5.079621 4.444554 19 C 2.818990 4.468803 3.356294 4.587786 3.966395 20 C 3.754524 2.968773 2.413841 3.968294 4.554253 21 O 4.822284 3.125726 2.675316 4.292879 5.315249 22 O 3.359492 5.611681 4.212848 5.362318 4.302183 23 O 3.693157 4.124063 2.781132 4.401964 4.375141 11 12 13 14 15 11 H 0.000000 12 H 4.933864 0.000000 13 H 4.313418 2.510051 0.000000 14 H 2.489121 4.311379 2.516916 0.000000 15 C 3.389182 3.274849 3.777389 3.663983 0.000000 16 H 4.412615 2.912757 3.914043 4.415066 1.092608 17 C 2.892342 3.764699 3.261798 2.558830 1.410050 18 H 3.671997 3.874682 2.886447 2.514333 2.233942 19 C 2.418421 5.088568 4.479471 2.934165 2.330426 20 C 3.296585 4.506058 5.091149 4.439608 1.488264 21 O 4.135814 5.138218 6.114696 5.578112 2.503213 22 O 2.709232 6.105984 5.098578 3.083623 3.539120 23 O 2.735728 5.418712 5.402890 4.080047 2.360577 16 17 18 19 20 16 H 0.000000 17 C 2.234144 0.000000 18 H 2.693000 1.092532 0.000000 19 C 3.344763 1.487974 2.248818 0.000000 20 C 2.247547 2.329670 3.346644 2.279801 0.000000 21 O 2.931226 3.538551 4.534060 3.407033 1.220597 22 O 4.531499 2.503017 2.932144 1.220434 3.406893 23 O 3.340750 2.359896 3.343004 1.409656 1.409740 21 22 23 21 O 0.000000 22 O 4.437992 0.000000 23 O 2.234296 2.234101 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 0.952104 -0.738405 1.450562 2 6 0 0.979118 0.783508 1.426476 3 6 0 1.390403 1.348973 0.111214 4 6 0 2.316270 0.664724 -0.675365 5 6 0 2.296507 -0.731882 -0.650672 6 6 0 1.350063 -1.361242 0.157298 7 1 0 1.246327 2.434706 -0.012333 8 1 0 -0.023351 1.192625 1.728887 9 1 0 1.714978 1.152311 2.195074 10 1 0 1.670599 -1.108386 2.234801 11 1 0 -0.066185 -1.100441 1.759529 12 1 0 2.933483 1.199580 -1.411420 13 1 0 2.898729 -1.309826 -1.366334 14 1 0 1.174663 -2.446183 0.072817 15 6 0 -0.288384 0.700545 -1.102923 16 1 0 0.068128 1.336832 -1.916451 17 6 0 -0.296013 -0.709472 -1.097037 18 1 0 0.062665 -1.356120 -1.901289 19 6 0 -1.432228 -1.135391 -0.235831 20 6 0 -1.417566 1.144357 -0.241002 21 8 0 -1.870706 2.227212 0.093581 22 8 0 -1.899808 -2.210676 0.102682 23 8 0 -2.077197 0.009789 0.273787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200341 0.8810881 0.6754911 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 470.5715533140 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 -0.017978 -0.002192 -0.014432 Ang= -2.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504080805917E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172893 -0.000230600 0.000008216 2 6 -0.000091613 0.000110479 0.000011702 3 6 -0.000008317 -0.000002343 0.000226552 4 6 0.000009906 0.000267122 -0.000085100 5 6 -0.000071777 -0.000256463 -0.000143978 6 6 0.000361155 0.000019753 0.000114666 7 1 -0.000047326 -0.000025008 -0.000068815 8 1 0.000018346 0.000175475 -0.000083165 9 1 0.000013211 0.000025358 -0.000018874 10 1 -0.000077156 -0.000028048 -0.000026567 11 1 0.000002330 -0.000030900 0.000013271 12 1 0.000020902 0.000021799 0.000073942 13 1 0.000008475 -0.000024975 0.000074940 14 1 0.000066939 0.000030743 -0.000037294 15 6 0.000225053 -0.000094641 0.000053881 16 1 0.000039080 -0.000004132 -0.000104845 17 6 -0.000128587 0.000076316 -0.000120448 18 1 -0.000042144 0.000070369 0.000023824 19 6 0.000000494 -0.000246065 -0.000025677 20 6 0.000004851 -0.000079714 0.000072667 21 8 -0.000004415 0.000164737 0.000016483 22 8 -0.000096296 0.000165885 0.000037629 23 8 -0.000030216 -0.000105146 -0.000013011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361155 RMS 0.000108638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242695 RMS 0.000048627 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 14 15 18 19 20 22 23 24 25 28 29 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05666 0.00134 0.00388 0.00766 0.01321 Eigenvalues --- 0.01492 0.01738 0.01934 0.02252 0.02539 Eigenvalues --- 0.02767 0.02959 0.03305 0.03552 0.03688 Eigenvalues --- 0.04269 0.04371 0.04545 0.04951 0.05421 Eigenvalues --- 0.06457 0.06898 0.07167 0.07379 0.08032 Eigenvalues --- 0.08216 0.08910 0.09072 0.09259 0.10015 Eigenvalues --- 0.11148 0.12211 0.12781 0.13977 0.15735 Eigenvalues --- 0.16002 0.17630 0.19279 0.19958 0.24886 Eigenvalues --- 0.25752 0.26453 0.27602 0.31461 0.32968 Eigenvalues --- 0.35174 0.35618 0.35663 0.36130 0.36169 Eigenvalues --- 0.36199 0.36228 0.36435 0.36646 0.36781 Eigenvalues --- 0.38391 0.39351 0.44708 0.50835 0.51703 Eigenvalues --- 0.64044 0.89017 0.955161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D32 D75 D53 1 0.50910 0.45720 -0.18017 0.17515 0.17477 D31 D89 D13 D10 D50 1 -0.15479 -0.15089 -0.14710 -0.14599 0.14571 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00370 0.00262 -0.00004 -0.05666 2 R2 0.02638 -0.01048 0.00015 0.00134 3 R3 -0.01609 0.00198 0.00016 0.00388 4 R4 -0.01391 0.00487 -0.00003 0.00766 5 R5 -0.00290 -0.00849 -0.00001 0.01321 6 R6 -0.00852 0.00670 0.00002 0.01492 7 R7 -0.01420 0.00201 0.00001 0.01738 8 R8 0.06624 -0.08706 0.00002 0.01934 9 R9 -0.00861 -0.00257 0.00003 0.02252 10 R10 -0.25880 0.45720 0.00005 0.02539 11 R11 -0.04017 0.08963 -0.00002 0.02767 12 R12 -0.00811 0.00311 0.00003 0.02959 13 R13 0.06493 -0.08028 -0.00006 0.03305 14 R14 -0.00811 0.00401 0.00003 0.03552 15 R15 -0.00862 0.00052 0.00005 0.03688 16 R16 -0.31771 0.50910 0.00005 0.04269 17 R17 0.21984 0.00992 -0.00004 0.04371 18 R18 -0.00545 -0.00222 -0.00002 0.04545 19 R19 0.00479 -0.08511 0.00000 0.04951 20 R20 0.01679 0.01932 -0.00002 0.05421 21 R21 -0.00544 -0.00641 0.00002 0.06457 22 R22 0.01568 0.02044 -0.00003 0.06898 23 R23 0.01523 0.01063 -0.00001 0.07167 24 R24 -0.00244 0.02222 -0.00001 0.07379 25 R25 0.01512 0.00887 0.00005 0.08032 26 R26 0.00342 0.01794 0.00002 0.08216 27 A1 -0.00987 0.01285 -0.00007 0.08910 28 A2 -0.00066 -0.00810 -0.00007 0.09072 29 A3 -0.00092 0.00357 -0.00003 0.09259 30 A4 -0.00900 0.00479 -0.00003 0.10015 31 A5 0.00930 -0.00411 0.00001 0.11148 32 A6 0.01236 -0.01067 -0.00004 0.12211 33 A7 -0.03645 0.03003 -0.00003 0.12781 34 A8 0.03617 -0.01525 0.00000 0.13977 35 A9 -0.00495 -0.00940 -0.00001 0.15735 36 A10 -0.02387 0.00465 -0.00002 0.16002 37 A11 0.02917 -0.02637 0.00011 0.17630 38 A12 0.00222 0.01511 0.00015 0.19279 39 A13 -0.03580 0.03392 -0.00010 0.19958 40 A14 -0.00894 0.00070 -0.00003 0.24886 41 A15 0.05573 -0.04819 -0.00001 0.25752 42 A16 -0.01925 0.02141 0.00008 0.26453 43 A17 0.10326 -0.07540 0.00005 0.27602 44 A18 0.00194 -0.01738 0.00004 0.31461 45 A19 -0.02645 0.02223 -0.00033 0.32968 46 A20 0.00962 0.00670 0.00005 0.35174 47 A21 0.01902 -0.03222 0.00001 0.35618 48 A22 -0.02859 0.01865 0.00002 0.35663 49 A23 0.01673 -0.03151 0.00004 0.36130 50 A24 0.01355 0.00899 0.00000 0.36169 51 A25 -0.03835 0.04268 -0.00001 0.36199 52 A26 -0.01135 0.00629 0.00004 0.36228 53 A27 0.03747 -0.05520 -0.00010 0.36435 54 A28 -0.01508 0.00989 0.00002 0.36646 55 A29 0.08986 -0.07182 -0.00002 0.36781 56 A30 0.03621 -0.02185 -0.00007 0.38391 57 A31 -0.03911 0.06010 -0.00008 0.39351 58 A32 0.09231 -0.07100 -0.00021 0.44708 59 A33 -0.00676 0.00027 -0.00001 0.50835 60 A34 0.08600 -0.07851 0.00013 0.51703 61 A35 -0.05058 0.04262 -0.00003 0.64044 62 A36 -0.02321 0.00938 -0.00024 0.89017 63 A37 -0.01459 0.02360 0.00007 0.95516 64 A38 0.02271 -0.02532 0.000001000.00000 65 A39 0.07032 -0.08445 0.000001000.00000 66 A40 0.07474 -0.03348 0.000001000.00000 67 A41 -0.05381 0.05152 0.000001000.00000 68 A42 -0.00377 0.01243 0.000001000.00000 69 A43 -0.02749 0.01012 0.000001000.00000 70 A44 -0.03009 0.01099 0.000001000.00000 71 A45 0.01877 -0.01207 0.000001000.00000 72 A46 0.01133 0.00106 0.000001000.00000 73 A47 -0.08960 0.05316 0.000001000.00000 74 A48 0.01934 -0.04519 0.000001000.00000 75 A49 0.08073 0.01158 0.000001000.00000 76 A50 -0.02896 0.01290 0.000001000.00000 77 A51 0.02327 -0.01727 0.000001000.00000 78 A52 0.00571 0.00432 0.000001000.00000 79 A53 -0.02295 -0.00569 0.000001000.00000 80 D1 0.01117 0.00677 0.000001000.00000 81 D2 -0.01912 0.02320 0.000001000.00000 82 D3 0.00124 0.02732 0.000001000.00000 83 D4 -0.00709 0.01550 0.000001000.00000 84 D5 -0.03739 0.03193 0.000001000.00000 85 D6 -0.01703 0.03605 0.000001000.00000 86 D7 0.00691 -0.00004 0.000001000.00000 87 D8 -0.02338 0.01640 0.000001000.00000 88 D9 -0.00302 0.02052 0.000001000.00000 89 D10 0.13435 -0.14599 0.000001000.00000 90 D11 -0.04277 0.01395 0.000001000.00000 91 D12 0.01572 -0.03911 0.000001000.00000 92 D13 0.14752 -0.14710 0.000001000.00000 93 D14 -0.02961 0.01284 0.000001000.00000 94 D15 0.02888 -0.04022 0.000001000.00000 95 D16 0.13305 -0.13499 0.000001000.00000 96 D17 -0.04408 0.02496 0.000001000.00000 97 D18 0.01441 -0.02810 0.000001000.00000 98 D19 -0.18235 0.14014 0.000001000.00000 99 D20 -0.00651 -0.01480 0.000001000.00000 100 D21 -0.03618 0.03092 0.000001000.00000 101 D22 -0.18464 0.13448 0.000001000.00000 102 D23 -0.00879 -0.02046 0.000001000.00000 103 D24 -0.03846 0.02526 0.000001000.00000 104 D25 -0.19106 0.12878 0.000001000.00000 105 D26 -0.01521 -0.02616 0.000001000.00000 106 D27 -0.04489 0.01956 0.000001000.00000 107 D28 0.03952 -0.00611 0.000001000.00000 108 D29 0.00154 0.02486 0.000001000.00000 109 D30 0.02512 0.00446 0.000001000.00000 110 D31 0.21525 -0.15479 0.000001000.00000 111 D32 0.23178 -0.18017 0.000001000.00000 112 D33 0.03335 0.00285 0.000001000.00000 113 D34 0.04989 -0.02252 0.000001000.00000 114 D35 0.09526 -0.05987 0.000001000.00000 115 D36 0.11180 -0.08524 0.000001000.00000 116 D37 0.02113 -0.00892 0.000001000.00000 117 D38 0.00135 0.00914 0.000001000.00000 118 D39 0.01835 0.00302 0.000001000.00000 119 D40 0.01683 0.00100 0.000001000.00000 120 D41 -0.00295 0.01907 0.000001000.00000 121 D42 0.01405 0.01294 0.000001000.00000 122 D43 0.01662 0.00641 0.000001000.00000 123 D44 -0.00316 0.02447 0.000001000.00000 124 D45 0.01384 0.01835 0.000001000.00000 125 D46 -0.05456 0.00423 0.000001000.00000 126 D47 -0.04205 -0.02069 0.000001000.00000 127 D48 -0.07012 0.02567 0.000001000.00000 128 D49 -0.05761 0.00074 0.000001000.00000 129 D50 -0.11341 0.14571 0.000001000.00000 130 D51 0.07164 -0.02151 0.000001000.00000 131 D52 -0.02301 0.04617 0.000001000.00000 132 D53 -0.12627 0.17477 0.000001000.00000 133 D54 0.05878 0.00755 0.000001000.00000 134 D55 -0.03587 0.07523 0.000001000.00000 135 D56 0.00453 0.01782 0.000001000.00000 136 D57 -0.02000 0.03367 0.000001000.00000 137 D58 -0.02776 0.02504 0.000001000.00000 138 D59 0.01725 -0.00074 0.000001000.00000 139 D60 -0.00729 0.01511 0.000001000.00000 140 D61 -0.01505 0.00648 0.000001000.00000 141 D62 0.01155 0.00508 0.000001000.00000 142 D63 -0.01299 0.02093 0.000001000.00000 143 D64 -0.02075 0.01230 0.000001000.00000 144 D65 -0.05774 0.04564 0.000001000.00000 145 D66 -0.02915 0.03397 0.000001000.00000 146 D67 -0.03147 0.02888 0.000001000.00000 147 D68 -0.01368 -0.01096 0.000001000.00000 148 D69 -0.09934 0.09672 0.000001000.00000 149 D70 0.07796 -0.05374 0.000001000.00000 150 D71 0.07884 -0.08433 0.000001000.00000 151 D72 -0.00682 0.02334 0.000001000.00000 152 D73 0.17049 -0.12711 0.000001000.00000 153 D74 -0.10166 0.06748 0.000001000.00000 154 D75 -0.18732 0.17515 0.000001000.00000 155 D76 -0.01001 0.02470 0.000001000.00000 156 D77 -0.04439 -0.01474 0.000001000.00000 157 D78 -0.03685 -0.03430 0.000001000.00000 158 D79 -0.13701 0.12476 0.000001000.00000 159 D80 -0.20003 0.11440 0.000001000.00000 160 D81 -0.19249 0.09484 0.000001000.00000 161 D82 0.04105 -0.02808 0.000001000.00000 162 D83 -0.02197 -0.03844 0.000001000.00000 163 D84 -0.01443 -0.05800 0.000001000.00000 164 D85 0.08608 -0.03310 0.000001000.00000 165 D86 0.08411 -0.02070 0.000001000.00000 166 D87 0.03321 0.00388 0.000001000.00000 167 D88 0.03124 0.01629 0.000001000.00000 168 D89 0.20846 -0.15089 0.000001000.00000 169 D90 0.20649 -0.13849 0.000001000.00000 170 D91 -0.04046 -0.05281 0.000001000.00000 171 D92 -0.04196 -0.04304 0.000001000.00000 172 D93 0.10108 0.00804 0.000001000.00000 173 D94 0.03420 0.06824 0.000001000.00000 174 D95 0.04006 0.05282 0.000001000.00000 RFO step: Lambda0=2.240954139D-08 Lambda=-2.54698526D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01252093 RMS(Int)= 0.00007578 Iteration 2 RMS(Cart)= 0.00009467 RMS(Int)= 0.00003327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87681 -0.00024 0.00000 -0.00077 -0.00078 2.87604 R2 2.81489 0.00023 0.00000 0.00150 0.00151 2.81640 R3 2.12806 0.00004 0.00000 0.00027 0.00027 2.12833 R4 2.12411 0.00000 0.00000 0.00001 0.00001 2.12412 R5 2.81488 0.00006 0.00000 0.00033 0.00032 2.81520 R6 2.12439 -0.00010 0.00000 -0.00041 -0.00037 2.12402 R7 2.12814 0.00001 0.00000 -0.00007 -0.00007 2.12807 R8 2.63489 0.00008 0.00000 -0.00002 -0.00001 2.63487 R9 2.08285 0.00001 0.00000 0.00006 0.00006 2.08292 R10 4.10245 -0.00008 0.00000 -0.00044 -0.00050 4.10196 R11 2.63988 -0.00023 0.00000 -0.00071 -0.00068 2.63919 R12 2.07767 0.00000 0.00000 -0.00006 -0.00006 2.07761 R13 2.63525 -0.00003 0.00000 -0.00065 -0.00064 2.63461 R14 2.07772 -0.00002 0.00000 -0.00009 -0.00009 2.07764 R15 2.08299 0.00002 0.00000 0.00007 0.00007 2.08306 R16 4.10019 -0.00006 0.00000 0.00045 0.00045 4.10064 R17 4.56150 0.00005 0.00000 0.00491 0.00494 4.56644 R18 2.06473 0.00002 0.00000 0.00000 0.00000 2.06473 R19 2.66461 0.00004 0.00000 0.00004 0.00000 2.66461 R20 2.81241 0.00005 0.00000 0.00006 0.00004 2.81245 R21 2.06459 0.00001 0.00000 0.00019 0.00019 2.06477 R22 2.81186 0.00007 0.00000 0.00066 0.00065 2.81251 R23 2.30629 0.00019 0.00000 0.00031 0.00031 2.30660 R24 2.66386 -0.00002 0.00000 0.00002 0.00002 2.66389 R25 2.30659 -0.00014 0.00000 -0.00029 -0.00029 2.30630 R26 2.66402 -0.00009 0.00000 -0.00042 -0.00040 2.66362 A1 1.98181 0.00000 0.00000 -0.00078 -0.00081 1.98100 A2 1.90514 -0.00004 0.00000 -0.00024 -0.00023 1.90491 A3 1.92029 -0.00001 0.00000 -0.00010 -0.00010 1.92019 A4 1.87213 0.00005 0.00000 0.00086 0.00088 1.87301 A5 1.92411 0.00001 0.00000 0.00054 0.00053 1.92464 A6 1.85538 0.00000 0.00000 -0.00022 -0.00023 1.85515 A7 1.98054 0.00001 0.00000 0.00064 0.00063 1.98118 A8 1.92170 -0.00002 0.00000 -0.00170 -0.00170 1.91999 A9 1.90518 -0.00003 0.00000 0.00005 0.00006 1.90524 A10 1.92367 0.00001 0.00000 0.00040 0.00037 1.92404 A11 1.87328 0.00002 0.00000 -0.00004 -0.00004 1.87324 A12 1.85449 0.00002 0.00000 0.00072 0.00074 1.85523 A13 2.08882 -0.00001 0.00000 0.00050 0.00052 2.08934 A14 2.02286 -0.00001 0.00000 -0.00086 -0.00087 2.02200 A15 1.73850 0.00003 0.00000 0.00322 0.00315 1.74165 A16 2.10247 0.00002 0.00000 0.00051 0.00051 2.10298 A17 1.62223 -0.00002 0.00000 -0.00340 -0.00339 1.61885 A18 1.70162 0.00001 0.00000 -0.00006 -0.00003 1.70159 A19 2.06150 0.00003 0.00000 0.00014 0.00013 2.06163 A20 2.10797 -0.00001 0.00000 -0.00013 -0.00013 2.10784 A21 2.10148 -0.00003 0.00000 -0.00031 -0.00030 2.10118 A22 2.06127 0.00000 0.00000 0.00009 0.00008 2.06135 A23 2.10164 -0.00001 0.00000 -0.00022 -0.00021 2.10143 A24 2.10789 0.00001 0.00000 0.00002 0.00002 2.10791 A25 2.08938 -0.00001 0.00000 -0.00064 -0.00063 2.08875 A26 2.02149 0.00001 0.00000 0.00097 0.00096 2.02245 A27 1.74531 -0.00004 0.00000 -0.00344 -0.00351 1.74180 A28 2.10344 0.00001 0.00000 -0.00084 -0.00084 2.10260 A29 1.61518 0.00003 0.00000 0.00412 0.00412 1.61930 A30 1.70181 0.00000 0.00000 0.00045 0.00050 1.70231 A31 1.86320 0.00002 0.00000 0.00326 0.00312 1.86632 A32 1.56095 0.00000 0.00000 0.00391 0.00397 1.56492 A33 1.87604 -0.00001 0.00000 -0.00153 -0.00161 1.87443 A34 1.74544 -0.00001 0.00000 -0.00626 -0.00628 1.73916 A35 2.19841 0.00002 0.00000 -0.00013 -0.00014 2.19827 A36 2.10032 0.00003 0.00000 0.00122 0.00123 2.10155 A37 1.86678 -0.00004 0.00000 0.00051 0.00053 1.86730 A38 1.87412 -0.00001 0.00000 0.00176 0.00165 1.87577 A39 1.56950 -0.00004 0.00000 -0.00561 -0.00554 1.56396 A40 1.73020 0.00006 0.00000 0.00884 0.00884 1.73904 A41 2.19817 0.00001 0.00000 0.00031 0.00029 2.19846 A42 1.86793 -0.00002 0.00000 -0.00082 -0.00081 1.86712 A43 2.10288 0.00001 0.00000 -0.00144 -0.00143 2.10144 A44 2.35363 0.00001 0.00000 -0.00005 -0.00004 2.35358 A45 1.90295 0.00001 0.00000 0.00049 0.00047 1.90342 A46 2.02661 -0.00003 0.00000 -0.00044 -0.00043 2.02618 A47 1.61117 -0.00002 0.00000 -0.00083 -0.00094 1.61022 A48 1.54378 0.00003 0.00000 0.01693 0.01698 1.56076 A49 1.55914 -0.00003 0.00000 -0.02218 -0.02215 1.53700 A50 2.35319 0.00006 0.00000 0.00020 0.00018 2.35337 A51 1.90339 0.00005 0.00000 0.00003 0.00000 1.90340 A52 2.02660 -0.00011 0.00000 -0.00023 -0.00018 2.02642 A53 1.88358 0.00000 0.00000 -0.00019 -0.00018 1.88341 D1 0.00612 0.00001 0.00000 -0.00843 -0.00844 -0.00232 D2 2.17157 0.00001 0.00000 -0.00875 -0.00880 2.16277 D3 -2.08219 0.00000 0.00000 -0.00883 -0.00884 -2.09103 D4 2.09376 0.00004 0.00000 -0.00801 -0.00800 2.08576 D5 -2.02397 0.00004 0.00000 -0.00833 -0.00836 -2.03234 D6 0.00545 0.00003 0.00000 -0.00841 -0.00840 -0.00295 D7 -2.15974 0.00000 0.00000 -0.00848 -0.00847 -2.16821 D8 0.00570 0.00000 0.00000 -0.00880 -0.00883 -0.00312 D9 2.03513 -0.00001 0.00000 -0.00888 -0.00887 2.02626 D10 0.56974 -0.00001 0.00000 0.00622 0.00623 0.57597 D11 -2.95978 -0.00001 0.00000 0.00466 0.00468 -2.95510 D12 -1.15414 -0.00003 0.00000 0.00361 0.00365 -1.15050 D13 -1.53660 0.00001 0.00000 0.00642 0.00640 -1.53019 D14 1.21707 0.00002 0.00000 0.00485 0.00486 1.22193 D15 3.02270 0.00000 0.00000 0.00381 0.00382 3.02653 D16 2.73354 -0.00002 0.00000 0.00592 0.00591 2.73944 D17 -0.79599 -0.00001 0.00000 0.00436 0.00436 -0.79162 D18 1.00965 -0.00003 0.00000 0.00331 0.00333 1.01298 D19 -0.57863 0.00002 0.00000 0.00612 0.00613 -0.57250 D20 2.95147 0.00003 0.00000 0.00560 0.00558 2.95705 D21 1.14932 0.00001 0.00000 0.00418 0.00417 1.15349 D22 -2.74301 0.00003 0.00000 0.00758 0.00762 -2.73539 D23 0.78710 0.00004 0.00000 0.00706 0.00707 0.79417 D24 -1.01505 0.00002 0.00000 0.00565 0.00565 -1.00940 D25 1.52777 -0.00001 0.00000 0.00655 0.00657 1.53434 D26 -1.22531 0.00000 0.00000 0.00602 0.00602 -1.21929 D27 -3.02746 -0.00001 0.00000 0.00461 0.00461 -3.02285 D28 -1.44097 -0.00005 0.00000 -0.01836 -0.01831 -1.45928 D29 0.75704 -0.00005 0.00000 -0.01848 -0.01845 0.73859 D30 2.78126 -0.00001 0.00000 -0.01793 -0.01791 2.76336 D31 0.60013 0.00000 0.00000 -0.00013 -0.00014 0.60000 D32 -2.70821 -0.00002 0.00000 -0.00217 -0.00220 -2.71040 D33 -2.94789 -0.00002 0.00000 0.00011 0.00013 -2.94775 D34 0.02696 -0.00004 0.00000 -0.00193 -0.00193 0.02503 D35 -1.19425 -0.00002 0.00000 -0.00195 -0.00188 -1.19613 D36 1.78060 -0.00004 0.00000 -0.00399 -0.00394 1.77665 D37 2.96308 0.00002 0.00000 0.01813 0.01811 2.98119 D38 -1.08996 0.00004 0.00000 0.01916 0.01914 -1.07082 D39 0.85569 -0.00001 0.00000 0.01669 0.01667 0.87236 D40 -1.21227 0.00001 0.00000 0.01839 0.01838 -1.19389 D41 1.01788 0.00003 0.00000 0.01942 0.01940 1.03728 D42 2.96353 -0.00002 0.00000 0.01694 0.01693 2.98045 D43 0.90397 0.00002 0.00000 0.01827 0.01827 0.92224 D44 3.13412 0.00004 0.00000 0.01930 0.01930 -3.12977 D45 -1.20342 -0.00001 0.00000 0.01683 0.01682 -1.18660 D46 0.00218 0.00001 0.00000 -0.00270 -0.00270 -0.00052 D47 2.97659 -0.00002 0.00000 -0.00341 -0.00343 2.97315 D48 -2.97330 0.00003 0.00000 -0.00069 -0.00067 -2.97397 D49 0.00110 0.00000 0.00000 -0.00140 -0.00140 -0.00030 D50 -0.59989 0.00002 0.00000 -0.00037 -0.00036 -0.60025 D51 2.94805 0.00001 0.00000 0.00086 0.00085 2.94890 D52 1.19832 -0.00001 0.00000 -0.00204 -0.00211 1.19621 D53 2.70952 0.00005 0.00000 0.00037 0.00039 2.70991 D54 -0.02573 0.00004 0.00000 0.00160 0.00160 -0.02412 D55 -1.77545 0.00002 0.00000 -0.00131 -0.00136 -1.77681 D56 1.05334 0.00005 0.00000 0.01956 0.01958 1.07292 D57 -2.99705 0.00005 0.00000 0.01809 0.01810 -2.97895 D58 -0.88684 0.00006 0.00000 0.01641 0.01642 -0.87041 D59 -1.05452 0.00006 0.00000 0.01980 0.01983 -1.03469 D60 1.17827 0.00006 0.00000 0.01834 0.01835 1.19663 D61 -2.99470 0.00007 0.00000 0.01666 0.01667 -2.97803 D62 3.11271 0.00005 0.00000 0.01985 0.01986 3.13257 D63 -0.93769 0.00005 0.00000 0.01839 0.01839 -0.91930 D64 1.17253 0.00006 0.00000 0.01671 0.01671 1.18923 D65 -0.09417 0.00002 0.00000 0.02652 0.02654 -0.06763 D66 -2.44700 -0.00004 0.00000 0.02581 0.02573 -2.42127 D67 1.80903 0.00007 0.00000 0.02569 0.02579 1.83482 D68 0.02087 -0.00008 0.00000 -0.02251 -0.02251 -0.00163 D69 -1.77713 -0.00002 0.00000 -0.01664 -0.01664 -1.79377 D70 1.86483 -0.00002 0.00000 -0.01219 -0.01222 1.85261 D71 1.80922 -0.00008 0.00000 -0.01863 -0.01862 1.79060 D72 0.01121 -0.00002 0.00000 -0.01276 -0.01276 -0.00155 D73 -2.63001 -0.00003 0.00000 -0.00832 -0.00834 -2.63835 D74 -1.84054 -0.00005 0.00000 -0.01504 -0.01499 -1.85553 D75 2.64464 0.00001 0.00000 -0.00917 -0.00912 2.63551 D76 0.00342 0.00000 0.00000 -0.00473 -0.00471 -0.00129 D77 1.19906 0.00001 0.00000 0.00728 0.00732 1.20638 D78 -1.94618 0.00003 0.00000 0.00799 0.00806 -1.93812 D79 -2.03637 -0.00001 0.00000 -0.01690 -0.01688 -2.05325 D80 -0.46354 0.00001 0.00000 0.00616 0.00615 -0.45739 D81 2.67440 0.00003 0.00000 0.00687 0.00689 2.68129 D82 1.57911 -0.00004 0.00000 -0.01979 -0.01980 1.55930 D83 -3.13125 -0.00002 0.00000 0.00327 0.00322 -3.12803 D84 0.00669 0.00000 0.00000 0.00398 0.00396 0.01066 D85 -1.21120 0.00000 0.00000 0.00845 0.00839 -1.20281 D86 1.93262 0.00000 0.00000 0.00915 0.00903 1.94165 D87 3.12689 0.00000 0.00000 0.00331 0.00334 3.13024 D88 -0.01248 0.00000 0.00000 0.00401 0.00399 -0.00848 D89 0.45285 0.00000 0.00000 0.00687 0.00688 0.45974 D90 -2.68651 -0.00001 0.00000 0.00757 0.00753 -2.67898 D91 0.01665 0.00000 0.00000 -0.00150 -0.00149 0.01515 D92 -3.12319 0.00000 0.00000 -0.00095 -0.00098 -3.12417 D93 -1.62399 0.00003 0.00000 0.00708 0.00719 -1.61681 D94 -0.01451 0.00000 0.00000 -0.00146 -0.00145 -0.01596 D95 3.12420 0.00001 0.00000 -0.00089 -0.00086 3.12334 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.054243 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.294796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150254 0.785894 -0.188112 2 6 0 -1.159276 -0.735960 -0.200704 3 6 0 0.167688 -1.340723 0.103851 4 6 0 1.332960 -0.686602 -0.294123 5 6 0 1.341350 0.709909 -0.280598 6 6 0 0.183703 1.369744 0.129518 7 1 0 0.170362 -2.428154 0.283852 8 1 0 -1.935810 -1.121857 0.514427 9 1 0 -1.464953 -1.095352 -1.223232 10 1 0 -1.448612 1.165439 -1.205657 11 1 0 -1.924448 1.169338 0.530947 12 1 0 2.264807 -1.246816 -0.457070 13 1 0 2.279804 1.262178 -0.432470 14 1 0 0.199189 2.453643 0.329528 15 6 0 0.394914 -0.711398 2.168818 16 1 0 1.270791 -1.357788 2.262679 17 6 0 0.401413 0.698580 2.181564 18 1 0 1.282946 1.335238 2.288371 19 6 0 -0.912982 1.134323 2.727079 20 6 0 -0.922685 -1.145071 2.708123 21 8 0 -1.450174 -2.223684 2.926829 22 8 0 -1.432005 2.213582 2.963039 23 8 0 -1.689444 -0.004708 3.021841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521933 0.000000 3 C 2.518872 1.489741 0.000000 4 C 2.888916 2.494475 1.394315 0.000000 5 C 2.494477 2.889645 2.393819 1.396601 0.000000 6 C 1.490373 2.519252 2.710635 2.393496 1.394175 7 H 3.506691 2.205959 1.102231 2.172255 3.396653 8 H 2.179489 1.123981 2.154340 3.395299 3.837604 9 H 2.170160 1.126128 2.118224 2.976346 3.467400 10 H 1.126263 2.170015 3.257005 3.463826 2.974412 11 H 1.124034 2.179670 3.295429 3.838745 3.396339 12 H 3.983327 3.471461 2.172868 1.099423 2.170872 13 H 3.471578 3.984162 3.394667 2.171036 1.099437 14 H 2.206884 3.507156 3.801202 3.396398 2.171956 15 C 3.191324 2.833857 2.170662 2.635645 2.985882 16 H 4.057488 3.515701 2.424390 2.644162 3.278506 17 C 2.833842 3.188865 2.920664 2.985890 2.635498 18 H 3.514998 4.055836 3.629971 3.280185 2.644626 19 C 2.945512 3.482892 3.764974 4.181828 3.782626 20 C 3.488351 2.946969 2.830094 3.783069 4.183211 21 O 4.341701 3.475544 3.371395 4.525814 5.165865 22 O 3.470941 4.333988 4.833949 5.163837 4.524789 23 O 3.349564 3.346731 3.707903 4.538229 4.538996 6 7 8 9 10 6 C 0.000000 7 H 3.801056 0.000000 8 H 3.293716 2.489084 0.000000 9 H 3.259555 2.592666 1.800519 0.000000 10 H 2.118699 4.213505 2.903063 2.260919 0.000000 11 H 2.155367 4.170280 2.291282 2.901224 1.800619 12 H 3.394328 2.516192 4.313305 3.810650 4.490973 13 H 2.172796 4.310616 4.934737 4.495160 3.808971 14 H 1.102308 4.882096 4.168526 4.216136 2.594515 15 C 2.921387 2.559448 2.887518 3.887484 4.278806 16 H 3.629265 2.504473 3.659828 4.439003 5.078502 17 C 2.169965 3.664855 3.399404 4.277166 3.887649 18 H 2.422843 4.406706 4.420925 5.078392 4.438295 19 C 2.829393 4.453564 3.321499 4.569582 3.969166 20 C 3.767969 2.952651 2.416457 3.968889 4.575230 21 O 4.838101 3.106972 2.696210 4.300739 5.344492 22 O 3.369186 5.593866 4.168294 5.336197 4.298477 23 O 3.709896 4.102262 2.756055 4.388684 4.393060 11 12 13 14 15 11 H 0.000000 12 H 4.935974 0.000000 13 H 4.314224 2.509159 0.000000 14 H 2.489949 4.310326 2.515788 0.000000 15 C 3.405764 3.267791 3.770213 3.665894 0.000000 16 H 4.426603 2.897829 3.891806 4.405952 1.092607 17 C 2.890636 3.770835 3.267900 2.559527 1.410051 18 H 3.661070 3.894676 2.898627 2.502484 2.234191 19 C 2.418117 5.089889 4.493660 2.953944 2.330007 20 C 3.331683 4.493207 5.090590 4.457248 1.488285 21 O 4.180644 5.119192 6.111371 5.598550 2.503187 22 O 2.692214 6.110477 5.119783 3.107058 3.538916 23 O 2.763723 5.411262 5.412226 4.105968 2.360425 16 17 18 19 20 16 H 0.000000 17 C 2.234065 0.000000 18 H 2.693175 1.092630 0.000000 19 C 3.345915 1.488318 2.248317 0.000000 20 C 2.248335 2.330139 3.345584 2.279493 0.000000 21 O 2.931642 3.538845 4.532494 3.406565 1.220444 22 O 4.533243 2.503469 2.932171 1.220600 3.406602 23 O 3.342176 2.360585 3.341935 1.409670 1.409527 21 22 23 21 O 0.000000 22 O 4.437451 0.000000 23 O 2.233860 2.233952 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 0.969119 -0.762870 1.437615 2 6 0 0.964292 0.759053 1.440363 3 6 0 1.368273 1.357036 0.137081 4 6 0 2.305712 0.703746 -0.662002 5 6 0 2.308498 -0.692848 -0.665616 6 6 0 1.374047 -1.353585 0.130596 7 1 0 1.206398 2.442583 0.035598 8 1 0 -0.048172 1.139856 1.745713 9 1 0 1.689142 1.129595 2.218472 10 1 0 1.698775 -1.131295 2.212427 11 1 0 -0.039925 -1.151411 1.744726 12 1 0 2.913472 1.262997 -1.387672 13 1 0 2.918179 -1.246150 -1.394250 14 1 0 1.217267 -2.439488 0.024211 15 6 0 -0.293535 0.706267 -1.098502 16 1 0 0.063754 1.349251 -1.906405 17 6 0 -0.290935 -0.703780 -1.099989 18 1 0 0.067427 -1.343920 -1.909703 19 6 0 -1.423102 -1.141370 -0.238708 20 6 0 -1.428322 1.138117 -0.237831 21 8 0 -1.891656 2.215922 0.098534 22 8 0 -1.881262 -2.221517 0.097798 23 8 0 -2.078407 -0.003230 0.273523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202553 0.8803856 0.6751513 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 470.5305215549 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.005721 -0.000092 -0.004705 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504186977020E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000331239 0.000257337 0.000013626 2 6 0.000030098 -0.000029180 0.000048518 3 6 -0.000079029 -0.000098460 0.000166916 4 6 0.000076323 -0.000119188 -0.000034087 5 6 0.000125815 -0.000023301 -0.000090095 6 6 -0.000643728 0.000066857 0.000064471 7 1 0.000013341 -0.000027288 -0.000052261 8 1 -0.000028154 -0.000047761 0.000005088 9 1 0.000001427 -0.000014143 -0.000008890 10 1 0.000041504 0.000021912 0.000080878 11 1 0.000088935 0.000031026 0.000005038 12 1 0.000044386 -0.000042697 0.000015040 13 1 0.000041985 0.000015712 0.000011234 14 1 -0.000068017 -0.000049532 -0.000027153 15 6 0.000017078 -0.000078772 -0.000010113 16 1 -0.000036042 -0.000026167 -0.000029965 17 6 -0.000066589 0.000149700 0.000010141 18 1 -0.000027942 0.000007721 -0.000014656 19 6 -0.000039177 0.000139750 0.000024553 20 6 0.000154477 0.000075298 -0.000147162 21 8 -0.000087591 -0.000176077 0.000034315 22 8 0.000076552 -0.000129241 -0.000023975 23 8 0.000033110 0.000096494 -0.000041462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643728 RMS 0.000115272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456838 RMS 0.000057233 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 13 14 15 18 19 20 22 23 24 25 28 29 31 32 33 34 35 36 37 38 39 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 --- -0.05810 0.00144 0.00382 0.00779 0.01240 Eigenvalues --- 0.01461 0.01743 0.01931 0.02232 0.02503 Eigenvalues --- 0.02798 0.02941 0.03263 0.03537 0.03667 Eigenvalues --- 0.04226 0.04367 0.04555 0.04936 0.05417 Eigenvalues --- 0.06461 0.06890 0.07158 0.07373 0.08004 Eigenvalues --- 0.08174 0.08904 0.09079 0.09253 0.10008 Eigenvalues --- 0.11153 0.12225 0.12798 0.13984 0.15729 Eigenvalues --- 0.16000 0.17630 0.19295 0.19944 0.24884 Eigenvalues --- 0.25745 0.26519 0.27622 0.31473 0.33129 Eigenvalues --- 0.35177 0.35620 0.35664 0.36132 0.36170 Eigenvalues --- 0.36199 0.36235 0.36441 0.36646 0.36782 Eigenvalues --- 0.38395 0.39448 0.44741 0.50906 0.51835 Eigenvalues --- 0.64170 0.89057 0.955891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D75 D32 D53 1 0.51128 0.45986 0.17745 -0.17635 0.17351 D89 D31 D50 D10 D90 1 -0.15592 -0.15286 0.14443 -0.14440 -0.14409 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00364 0.00456 -0.00006 -0.05810 2 R2 0.02582 -0.01064 -0.00001 0.00144 3 R3 -0.01610 0.00203 0.00000 0.00382 4 R4 -0.01391 0.00486 -0.00002 0.00779 5 R5 -0.00235 -0.00962 -0.00002 0.01240 6 R6 -0.00862 0.00674 -0.00001 0.01461 7 R7 -0.01420 0.00230 0.00000 0.01743 8 R8 0.06616 -0.08826 0.00001 0.01931 9 R9 -0.00861 -0.00273 0.00001 0.02232 10 R10 -0.25875 0.45986 0.00001 0.02503 11 R11 -0.04013 0.09111 -0.00001 0.02798 12 R12 -0.00810 0.00277 -0.00003 0.02941 13 R13 0.06505 -0.08204 -0.00002 0.03263 14 R14 -0.00810 0.00384 0.00002 0.03537 15 R15 -0.00863 0.00044 0.00001 0.03667 16 R16 -0.31766 0.51128 0.00004 0.04226 17 R17 0.21953 0.03023 0.00002 0.04367 18 R18 -0.00545 -0.00253 0.00001 0.04555 19 R19 0.00487 -0.08650 -0.00001 0.04936 20 R20 0.01648 0.01934 0.00000 0.05417 21 R21 -0.00545 -0.00648 0.00002 0.06461 22 R22 0.01569 0.01977 -0.00001 0.06890 23 R23 0.01520 0.01001 0.00004 0.07158 24 R24 -0.00231 0.02190 -0.00004 0.07373 25 R25 0.01514 0.00874 -0.00001 0.08004 26 R26 0.00347 0.01774 0.00004 0.08174 27 A1 -0.00993 0.01322 -0.00006 0.08904 28 A2 -0.00049 -0.00880 0.00007 0.09079 29 A3 -0.00098 0.00376 0.00000 0.09253 30 A4 -0.00915 0.00348 -0.00006 0.10008 31 A5 0.00941 -0.00420 -0.00004 0.11153 32 A6 0.01235 -0.00909 0.00001 0.12225 33 A7 -0.03627 0.02900 -0.00012 0.12798 34 A8 0.03552 -0.01403 0.00001 0.13984 35 A9 -0.00483 -0.00939 -0.00002 0.15729 36 A10 -0.02329 0.00677 -0.00001 0.16000 37 A11 0.02893 -0.02609 0.00003 0.17630 38 A12 0.00218 0.01236 -0.00008 0.19295 39 A13 -0.03583 0.03344 0.00007 0.19944 40 A14 -0.00894 0.00128 0.00001 0.24884 41 A15 0.05583 -0.04630 -0.00002 0.25745 42 A16 -0.01913 0.01965 -0.00023 0.26519 43 A17 0.10313 -0.07534 0.00017 0.27622 44 A18 0.00189 -0.01523 0.00010 0.31473 45 A19 -0.02655 0.02272 0.00036 0.33129 46 A20 0.00966 0.00649 -0.00009 0.35177 47 A21 0.01912 -0.03226 -0.00006 0.35620 48 A22 -0.02855 0.01799 -0.00001 0.35664 49 A23 0.01671 -0.03115 0.00003 0.36132 50 A24 0.01355 0.00926 0.00003 0.36170 51 A25 -0.03842 0.04240 0.00000 0.36199 52 A26 -0.01132 0.00544 -0.00013 0.36235 53 A27 0.03790 -0.05196 0.00002 0.36441 54 A28 -0.01528 0.01102 0.00000 0.36646 55 A29 0.08948 -0.07408 -0.00002 0.36782 56 A30 0.03621 -0.02219 0.00006 0.38395 57 A31 -0.03930 0.05520 0.00037 0.39448 58 A32 0.09225 -0.07135 0.00005 0.44741 59 A33 -0.00673 -0.00083 0.00009 0.50906 60 A34 0.08619 -0.07628 -0.00011 0.51835 61 A35 -0.05062 0.04310 0.00015 0.64170 62 A36 -0.02331 0.00850 0.00027 0.89057 63 A37 -0.01394 0.02318 -0.00002 0.95589 64 A38 0.02244 -0.02449 0.000001000.00000 65 A39 0.07043 -0.08518 0.000001000.00000 66 A40 0.07459 -0.03765 0.000001000.00000 67 A41 -0.05373 0.05140 0.000001000.00000 68 A42 -0.00432 0.01300 0.000001000.00000 69 A43 -0.02764 0.01234 0.000001000.00000 70 A44 -0.03016 0.01072 0.000001000.00000 71 A45 0.01888 -0.01204 0.000001000.00000 72 A46 0.01129 0.00130 0.000001000.00000 73 A47 -0.08867 0.05123 0.000001000.00000 74 A48 0.01790 -0.03980 0.000001000.00000 75 A49 0.08240 0.00848 0.000001000.00000 76 A50 -0.02857 0.01205 0.000001000.00000 77 A51 0.02286 -0.01685 0.000001000.00000 78 A52 0.00572 0.00476 0.000001000.00000 79 A53 -0.02282 -0.00628 0.000001000.00000 80 D1 0.01174 0.00652 0.000001000.00000 81 D2 -0.01807 0.02587 0.000001000.00000 82 D3 0.00191 0.02739 0.000001000.00000 83 D4 -0.00663 0.01334 0.000001000.00000 84 D5 -0.03645 0.03269 0.000001000.00000 85 D6 -0.01646 0.03421 0.000001000.00000 86 D7 0.00743 -0.00057 0.000001000.00000 87 D8 -0.02239 0.01878 0.000001000.00000 88 D9 -0.00241 0.02030 0.000001000.00000 89 D10 0.13406 -0.14440 0.000001000.00000 90 D11 -0.04311 0.01522 0.000001000.00000 91 D12 0.01565 -0.03674 0.000001000.00000 92 D13 0.14716 -0.14397 0.000001000.00000 93 D14 -0.03001 0.01565 0.000001000.00000 94 D15 0.02876 -0.03631 0.000001000.00000 95 D16 0.13271 -0.13294 0.000001000.00000 96 D17 -0.04446 0.02668 0.000001000.00000 97 D18 0.01431 -0.02528 0.000001000.00000 98 D19 -0.18280 0.13886 0.000001000.00000 99 D20 -0.00705 -0.01137 0.000001000.00000 100 D21 -0.03669 0.03071 0.000001000.00000 101 D22 -0.18483 0.13073 0.000001000.00000 102 D23 -0.00908 -0.01951 0.000001000.00000 103 D24 -0.03872 0.02257 0.000001000.00000 104 D25 -0.19139 0.12706 0.000001000.00000 105 D26 -0.01564 -0.02318 0.000001000.00000 106 D27 -0.04528 0.01890 0.000001000.00000 107 D28 0.04089 -0.00622 0.000001000.00000 108 D29 0.00315 0.02579 0.000001000.00000 109 D30 0.02671 0.00526 0.000001000.00000 110 D31 0.21539 -0.15286 0.000001000.00000 111 D32 0.23200 -0.17635 0.000001000.00000 112 D33 0.03341 0.00053 0.000001000.00000 113 D34 0.05002 -0.02296 0.000001000.00000 114 D35 0.09527 -0.05999 0.000001000.00000 115 D36 0.11188 -0.08348 0.000001000.00000 116 D37 0.01970 -0.01049 0.000001000.00000 117 D38 -0.00009 0.00762 0.000001000.00000 118 D39 0.01735 0.00194 0.000001000.00000 119 D40 0.01543 -0.00078 0.000001000.00000 120 D41 -0.00436 0.01733 0.000001000.00000 121 D42 0.01309 0.01165 0.000001000.00000 122 D43 0.01509 0.00336 0.000001000.00000 123 D44 -0.00470 0.02147 0.000001000.00000 124 D45 0.01275 0.01579 0.000001000.00000 125 D46 -0.05448 0.00382 0.000001000.00000 126 D47 -0.04191 -0.02112 0.000001000.00000 127 D48 -0.07010 0.02335 0.000001000.00000 128 D49 -0.05752 -0.00158 0.000001000.00000 129 D50 -0.11337 0.14443 0.000001000.00000 130 D51 0.07148 -0.02181 0.000001000.00000 131 D52 -0.02285 0.04741 0.000001000.00000 132 D53 -0.12629 0.17351 0.000001000.00000 133 D54 0.05855 0.00727 0.000001000.00000 134 D55 -0.03577 0.07650 0.000001000.00000 135 D56 0.00317 0.01441 0.000001000.00000 136 D57 -0.02157 0.03036 0.000001000.00000 137 D58 -0.02913 0.02292 0.000001000.00000 138 D59 0.01604 -0.00384 0.000001000.00000 139 D60 -0.00870 0.01211 0.000001000.00000 140 D61 -0.01626 0.00466 0.000001000.00000 141 D62 0.01015 0.00163 0.000001000.00000 142 D63 -0.01459 0.01757 0.000001000.00000 143 D64 -0.02215 0.01013 0.000001000.00000 144 D65 -0.06085 0.04476 0.000001000.00000 145 D66 -0.03084 0.03323 0.000001000.00000 146 D67 -0.03351 0.02701 0.000001000.00000 147 D68 -0.01267 -0.00715 0.000001000.00000 148 D69 -0.09834 0.10091 0.000001000.00000 149 D70 0.07869 -0.05413 0.000001000.00000 150 D71 0.07973 -0.08163 0.000001000.00000 151 D72 -0.00594 0.02643 0.000001000.00000 152 D73 0.17109 -0.12861 0.000001000.00000 153 D74 -0.10110 0.06939 0.000001000.00000 154 D75 -0.18677 0.17745 0.000001000.00000 155 D76 -0.00974 0.02241 0.000001000.00000 156 D77 -0.04467 -0.00626 0.000001000.00000 157 D78 -0.03719 -0.02796 0.000001000.00000 158 D79 -0.13569 0.12668 0.000001000.00000 159 D80 -0.20056 0.12228 0.000001000.00000 160 D81 -0.19308 0.10058 0.000001000.00000 161 D82 0.04277 -0.02594 0.000001000.00000 162 D83 -0.02210 -0.03034 0.000001000.00000 163 D84 -0.01461 -0.05204 0.000001000.00000 164 D85 0.08566 -0.03532 0.000001000.00000 165 D86 0.08380 -0.02349 0.000001000.00000 166 D87 0.03296 0.00231 0.000001000.00000 167 D88 0.03111 0.01414 0.000001000.00000 168 D89 0.20774 -0.15592 0.000001000.00000 169 D90 0.20589 -0.14409 0.000001000.00000 170 D91 -0.04043 -0.04689 0.000001000.00000 171 D92 -0.04182 -0.03757 0.000001000.00000 172 D93 0.10025 0.00347 0.000001000.00000 173 D94 0.03427 0.06100 0.000001000.00000 174 D95 0.04011 0.04389 0.000001000.00000 RFO step: Lambda0=5.713252747D-08 Lambda=-2.09018055D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098021 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87604 0.00019 0.00000 0.00030 0.00030 2.87634 R2 2.81640 -0.00046 0.00000 -0.00143 -0.00143 2.81497 R3 2.12833 -0.00008 0.00000 -0.00021 -0.00021 2.12812 R4 2.12412 -0.00005 0.00000 -0.00012 -0.00012 2.12399 R5 2.81520 0.00003 0.00000 0.00011 0.00011 2.81532 R6 2.12402 0.00001 0.00000 0.00002 0.00002 2.12404 R7 2.12807 0.00001 0.00000 0.00003 0.00003 2.12811 R8 2.63487 0.00006 0.00000 0.00009 0.00009 2.63496 R9 2.08292 0.00002 0.00000 0.00005 0.00005 2.08296 R10 4.10196 -0.00007 0.00000 -0.00003 -0.00003 4.10192 R11 2.63919 0.00014 0.00000 0.00044 0.00044 2.63963 R12 2.07761 0.00006 0.00000 0.00014 0.00014 2.07775 R13 2.63461 0.00027 0.00000 0.00057 0.00057 2.63518 R14 2.07764 0.00004 0.00000 0.00011 0.00011 2.07774 R15 2.08306 -0.00005 0.00000 -0.00012 -0.00012 2.08293 R16 4.10064 -0.00005 0.00000 -0.00008 -0.00009 4.10056 R17 4.56644 -0.00006 0.00000 -0.00042 -0.00042 4.56602 R18 2.06473 -0.00002 0.00000 -0.00004 -0.00004 2.06469 R19 2.66461 0.00017 0.00000 0.00021 0.00021 2.66482 R20 2.81245 -0.00007 0.00000 -0.00010 -0.00010 2.81235 R21 2.06477 -0.00002 0.00000 -0.00005 -0.00005 2.06472 R22 2.81251 -0.00008 0.00000 -0.00018 -0.00018 2.81234 R23 2.30660 -0.00015 0.00000 -0.00013 -0.00013 2.30647 R24 2.66389 -0.00005 0.00000 -0.00004 -0.00004 2.66385 R25 2.30630 0.00020 0.00000 0.00022 0.00022 2.30652 R26 2.66362 0.00007 0.00000 0.00025 0.00025 2.66387 A1 1.98100 0.00008 0.00000 0.00024 0.00024 1.98124 A2 1.90491 0.00001 0.00000 0.00023 0.00023 1.90514 A3 1.92019 0.00002 0.00000 0.00018 0.00018 1.92036 A4 1.87301 -0.00005 0.00000 -0.00026 -0.00026 1.87275 A5 1.92464 -0.00008 0.00000 -0.00047 -0.00047 1.92417 A6 1.85515 0.00002 0.00000 0.00007 0.00007 1.85522 A7 1.98118 -0.00001 0.00000 0.00007 0.00007 1.98124 A8 1.91999 0.00001 0.00000 0.00032 0.00032 1.92031 A9 1.90524 0.00002 0.00000 -0.00012 -0.00012 1.90512 A10 1.92404 0.00000 0.00000 -0.00019 -0.00019 1.92385 A11 1.87324 -0.00001 0.00000 -0.00001 -0.00001 1.87323 A12 1.85523 -0.00002 0.00000 -0.00009 -0.00009 1.85514 A13 2.08934 -0.00002 0.00000 -0.00019 -0.00019 2.08915 A14 2.02200 0.00004 0.00000 0.00015 0.00015 2.02215 A15 1.74165 -0.00004 0.00000 -0.00030 -0.00030 1.74135 A16 2.10298 -0.00002 0.00000 -0.00012 -0.00012 2.10286 A17 1.61885 0.00001 0.00000 0.00007 0.00007 1.61892 A18 1.70159 0.00003 0.00000 0.00064 0.00064 1.70223 A19 2.06163 -0.00005 0.00000 -0.00022 -0.00022 2.06141 A20 2.10784 0.00000 0.00000 0.00005 0.00005 2.10790 A21 2.10118 0.00005 0.00000 0.00020 0.00020 2.10138 A22 2.06135 0.00001 0.00000 0.00015 0.00015 2.06149 A23 2.10143 -0.00001 0.00000 -0.00011 -0.00011 2.10132 A24 2.10791 0.00000 0.00000 -0.00006 -0.00006 2.10785 A25 2.08875 0.00000 0.00000 0.00011 0.00011 2.08886 A26 2.02245 -0.00003 0.00000 -0.00045 -0.00045 2.02200 A27 1.74180 0.00003 0.00000 0.00015 0.00015 1.74195 A28 2.10260 0.00003 0.00000 0.00027 0.00027 2.10287 A29 1.61930 -0.00004 0.00000 -0.00031 -0.00031 1.61899 A30 1.70231 0.00001 0.00000 0.00036 0.00037 1.70268 A31 1.86632 -0.00004 0.00000 -0.00064 -0.00064 1.86567 A32 1.56492 -0.00004 0.00000 -0.00076 -0.00076 1.56415 A33 1.87443 0.00002 0.00000 0.00039 0.00039 1.87482 A34 1.73916 0.00000 0.00000 0.00004 0.00004 1.73919 A35 2.19827 0.00005 0.00000 0.00035 0.00035 2.19862 A36 2.10155 -0.00001 0.00000 -0.00009 -0.00009 2.10146 A37 1.86730 -0.00003 0.00000 -0.00006 -0.00006 1.86724 A38 1.87577 -0.00001 0.00000 -0.00028 -0.00029 1.87549 A39 1.56396 0.00002 0.00000 0.00036 0.00036 1.56432 A40 1.73904 -0.00003 0.00000 -0.00056 -0.00056 1.73848 A41 2.19846 0.00001 0.00000 0.00014 0.00014 2.19860 A42 1.86712 0.00002 0.00000 0.00019 0.00019 1.86730 A43 2.10144 -0.00003 0.00000 -0.00013 -0.00013 2.10132 A44 2.35358 0.00000 0.00000 0.00000 0.00000 2.35358 A45 1.90342 -0.00002 0.00000 -0.00018 -0.00018 1.90323 A46 2.02618 0.00002 0.00000 0.00018 0.00018 2.02637 A47 1.61022 0.00001 0.00000 0.00038 0.00038 1.61060 A48 1.56076 0.00000 0.00000 -0.00121 -0.00121 1.55955 A49 1.53700 -0.00002 0.00000 0.00139 0.00139 1.53839 A50 2.35337 0.00002 0.00000 0.00006 0.00006 2.35343 A51 1.90340 -0.00003 0.00000 -0.00014 -0.00014 1.90326 A52 2.02642 0.00001 0.00000 0.00008 0.00008 2.02649 A53 1.88341 0.00006 0.00000 0.00019 0.00019 1.88359 D1 -0.00232 0.00000 0.00000 0.00117 0.00117 -0.00115 D2 2.16277 0.00000 0.00000 0.00122 0.00122 2.16399 D3 -2.09103 0.00000 0.00000 0.00123 0.00123 -2.08980 D4 2.08576 -0.00001 0.00000 0.00116 0.00116 2.08692 D5 -2.03234 0.00000 0.00000 0.00120 0.00120 -2.03113 D6 -0.00295 -0.00001 0.00000 0.00121 0.00121 -0.00174 D7 -2.16821 0.00003 0.00000 0.00147 0.00147 -2.16674 D8 -0.00312 0.00003 0.00000 0.00152 0.00152 -0.00160 D9 2.02626 0.00003 0.00000 0.00153 0.00153 2.02779 D10 0.57597 -0.00001 0.00000 -0.00099 -0.00099 0.57498 D11 -2.95510 -0.00001 0.00000 -0.00111 -0.00111 -2.95621 D12 -1.15050 0.00002 0.00000 -0.00074 -0.00074 -1.15124 D13 -1.53019 -0.00004 0.00000 -0.00125 -0.00125 -1.53144 D14 1.22193 -0.00003 0.00000 -0.00137 -0.00137 1.22056 D15 3.02653 -0.00001 0.00000 -0.00100 -0.00100 3.02553 D16 2.73944 0.00001 0.00000 -0.00094 -0.00094 2.73850 D17 -0.79162 0.00002 0.00000 -0.00106 -0.00106 -0.79269 D18 1.01298 0.00004 0.00000 -0.00069 -0.00069 1.01228 D19 -0.57250 -0.00001 0.00000 -0.00075 -0.00075 -0.57325 D20 2.95705 0.00000 0.00000 -0.00028 -0.00028 2.95678 D21 1.15349 -0.00003 0.00000 -0.00090 -0.00090 1.15260 D22 -2.73539 -0.00003 0.00000 -0.00107 -0.00107 -2.73646 D23 0.79417 -0.00001 0.00000 -0.00060 -0.00060 0.79356 D24 -1.00940 -0.00004 0.00000 -0.00122 -0.00122 -1.01062 D25 1.53434 0.00000 0.00000 -0.00087 -0.00087 1.53347 D26 -1.21929 0.00001 0.00000 -0.00040 -0.00040 -1.21969 D27 -3.02285 -0.00002 0.00000 -0.00102 -0.00102 -3.02387 D28 -1.45928 0.00002 0.00000 0.00161 0.00161 -1.45767 D29 0.73859 0.00002 0.00000 0.00179 0.00179 0.74038 D30 2.76336 0.00000 0.00000 0.00164 0.00164 2.76500 D31 0.60000 -0.00004 0.00000 -0.00030 -0.00030 0.59970 D32 -2.71040 -0.00003 0.00000 -0.00004 -0.00004 -2.71044 D33 -2.94775 -0.00004 0.00000 -0.00074 -0.00074 -2.94849 D34 0.02503 -0.00003 0.00000 -0.00047 -0.00047 0.02456 D35 -1.19613 0.00000 0.00000 0.00004 0.00004 -1.19609 D36 1.77665 0.00001 0.00000 0.00031 0.00031 1.77696 D37 2.98119 0.00003 0.00000 -0.00098 -0.00098 2.98022 D38 -1.07082 0.00007 0.00000 -0.00081 -0.00081 -1.07163 D39 0.87236 0.00005 0.00000 -0.00074 -0.00074 0.87162 D40 -1.19389 0.00000 0.00000 -0.00121 -0.00121 -1.19510 D41 1.03728 0.00005 0.00000 -0.00104 -0.00104 1.03624 D42 2.98045 0.00002 0.00000 -0.00097 -0.00097 2.97948 D43 0.92224 -0.00002 0.00000 -0.00123 -0.00123 0.92101 D44 -3.12977 0.00003 0.00000 -0.00106 -0.00106 -3.13083 D45 -1.18660 0.00000 0.00000 -0.00099 -0.00099 -1.18759 D46 -0.00052 0.00000 0.00000 0.00043 0.00043 -0.00009 D47 2.97315 0.00000 0.00000 0.00028 0.00028 2.97343 D48 -2.97397 0.00000 0.00000 0.00018 0.00018 -2.97379 D49 -0.00030 -0.00001 0.00000 0.00003 0.00003 -0.00027 D50 -0.60025 -0.00001 0.00000 0.00007 0.00007 -0.60018 D51 2.94890 0.00000 0.00000 0.00036 0.00036 2.94926 D52 1.19621 0.00001 0.00000 0.00008 0.00008 1.19630 D53 2.70991 0.00000 0.00000 0.00023 0.00023 2.71014 D54 -0.02412 0.00001 0.00000 0.00052 0.00052 -0.02361 D55 -1.77681 0.00001 0.00000 0.00024 0.00024 -1.77657 D56 1.07292 -0.00001 0.00000 -0.00112 -0.00112 1.07180 D57 -2.97895 0.00001 0.00000 -0.00090 -0.00090 -2.97984 D58 -0.87041 -0.00002 0.00000 -0.00101 -0.00101 -0.87143 D59 -1.03469 0.00000 0.00000 -0.00118 -0.00118 -1.03588 D60 1.19663 0.00001 0.00000 -0.00096 -0.00096 1.19566 D61 -2.97803 -0.00001 0.00000 -0.00108 -0.00108 -2.97910 D62 3.13257 -0.00003 0.00000 -0.00145 -0.00145 3.13112 D63 -0.91930 -0.00001 0.00000 -0.00123 -0.00123 -0.92053 D64 1.18923 -0.00004 0.00000 -0.00134 -0.00134 1.18789 D65 -0.06763 0.00002 0.00000 -0.00202 -0.00202 -0.06966 D66 -2.42127 0.00000 0.00000 -0.00204 -0.00204 -2.42331 D67 1.83482 -0.00001 0.00000 -0.00213 -0.00213 1.83269 D68 -0.00163 0.00003 0.00000 0.00147 0.00147 -0.00016 D69 -1.79377 0.00001 0.00000 0.00116 0.00116 -1.79261 D70 1.85261 0.00000 0.00000 0.00080 0.00080 1.85342 D71 1.79060 0.00003 0.00000 0.00095 0.00095 1.79154 D72 -0.00155 0.00000 0.00000 0.00063 0.00063 -0.00091 D73 -2.63835 0.00000 0.00000 0.00028 0.00028 -2.63807 D74 -1.85553 0.00003 0.00000 0.00130 0.00130 -1.85423 D75 2.63551 0.00001 0.00000 0.00098 0.00098 2.63650 D76 -0.00129 0.00000 0.00000 0.00063 0.00063 -0.00066 D77 1.20638 -0.00002 0.00000 -0.00038 -0.00038 1.20600 D78 -1.93812 -0.00002 0.00000 -0.00065 -0.00065 -1.93877 D79 -2.05325 0.00000 0.00000 0.00185 0.00185 -2.05140 D80 -0.45739 0.00002 0.00000 0.00052 0.00052 -0.45687 D81 2.68129 0.00002 0.00000 0.00025 0.00025 2.68154 D82 1.55930 -0.00003 0.00000 0.00137 0.00137 1.56067 D83 -3.12803 -0.00001 0.00000 0.00004 0.00004 -3.12798 D84 0.01066 0.00000 0.00000 -0.00023 -0.00023 0.01043 D85 -1.20281 -0.00001 0.00000 -0.00152 -0.00152 -1.20433 D86 1.94165 -0.00002 0.00000 -0.00131 -0.00131 1.94034 D87 3.13024 0.00000 0.00000 -0.00104 -0.00104 3.12919 D88 -0.00848 0.00000 0.00000 -0.00083 -0.00083 -0.00932 D89 0.45974 -0.00001 0.00000 -0.00146 -0.00146 0.45828 D90 -2.67898 -0.00002 0.00000 -0.00125 -0.00125 -2.68023 D91 0.01515 0.00000 0.00000 0.00069 0.00069 0.01584 D92 -3.12417 0.00000 0.00000 0.00085 0.00085 -3.12332 D93 -1.61681 -0.00001 0.00000 -0.00118 -0.00118 -1.61798 D94 -0.01596 0.00000 0.00000 -0.00030 -0.00030 -0.01626 D95 3.12334 0.00000 0.00000 -0.00051 -0.00051 3.12283 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000057 0.000300 YES Maximum Displacement 0.003923 0.001800 NO RMS Displacement 0.000980 0.001200 YES Predicted change in Energy=-1.016458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150363 0.785335 -0.187326 2 6 0 -1.158790 -0.736675 -0.200982 3 6 0 0.168263 -1.341250 0.103856 4 6 0 1.333404 -0.686694 -0.293953 5 6 0 1.340908 0.710055 -0.280609 6 6 0 0.182751 1.369531 0.129664 7 1 0 0.171313 -2.428783 0.283382 8 1 0 -1.935504 -1.123709 0.513355 9 1 0 -1.463749 -1.095348 -1.223995 10 1 0 -1.449458 1.165682 -1.204233 11 1 0 -1.923934 1.168129 0.532649 12 1 0 2.265560 -1.246568 -0.456800 13 1 0 2.279119 1.262822 -0.432583 14 1 0 0.197360 2.453462 0.329206 15 6 0 0.394481 -0.711411 2.168760 16 1 0 1.269733 -1.358608 2.262649 17 6 0 0.401786 0.698672 2.181621 18 1 0 1.283625 1.334927 2.288021 19 6 0 -0.912117 1.135359 2.727309 20 6 0 -0.923603 -1.144261 2.707396 21 8 0 -1.451976 -2.222621 2.925869 22 8 0 -1.429929 2.214922 2.964179 23 8 0 -1.689599 -0.003210 3.021064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522094 0.000000 3 C 2.519112 1.489801 0.000000 4 C 2.889176 2.494428 1.394363 0.000000 5 C 2.494154 2.889266 2.393901 1.396832 0.000000 6 C 1.489618 2.518960 2.710942 2.394058 1.394476 7 H 3.506986 2.206130 1.102255 2.172244 3.396813 8 H 2.179873 1.123992 2.154263 3.395362 3.837700 9 H 2.170222 1.126145 2.118282 2.975910 3.466347 10 H 1.126153 2.170245 3.257733 3.464711 2.974360 11 H 1.123969 2.179893 3.295168 3.838474 3.395647 12 H 3.983689 3.471542 2.173006 1.099497 2.171267 13 H 3.471238 3.983822 3.394800 2.171222 1.099494 14 H 2.205859 3.506738 3.801508 3.396984 2.172336 15 C 3.190288 2.833543 2.170645 2.635743 2.985917 16 H 4.056567 3.514826 2.423618 2.644189 3.279115 17 C 2.833477 3.189422 2.921117 2.985903 2.635272 18 H 3.514783 4.056114 3.629949 3.279637 2.644165 19 C 2.945229 3.484285 3.766074 4.182136 3.782139 20 C 3.486284 2.946201 2.830087 3.783060 4.182663 21 O 4.339441 3.474362 3.371312 4.525999 5.165490 22 O 3.471867 4.336321 4.835496 5.164379 4.524469 23 O 3.347588 3.346836 3.708383 4.538175 4.538035 6 7 8 9 10 6 C 0.000000 7 H 3.801440 0.000000 8 H 3.294005 2.488932 0.000000 9 H 3.258679 2.593003 1.800484 0.000000 10 H 2.117768 4.214270 2.903043 2.261162 0.000000 11 H 2.154317 4.170128 2.291948 2.901878 1.800526 12 H 3.394998 2.516221 4.313378 3.810407 4.492100 13 H 2.173078 4.310846 4.934913 4.494036 3.808827 14 H 1.102242 4.882529 4.168833 4.214946 2.592648 15 C 2.921140 2.560043 2.887765 3.887315 4.277929 16 H 3.629586 2.503856 3.659064 4.438233 5.077924 17 C 2.169920 3.665706 3.401046 4.277494 3.887057 18 H 2.423144 4.406963 4.422343 5.078244 4.437818 19 C 2.828662 4.455300 3.324500 4.570903 3.968208 20 C 3.766679 2.953756 2.416233 3.968625 4.573096 21 O 4.836801 3.108103 2.694741 4.300262 5.342129 22 O 3.368961 5.595949 4.172362 5.338524 4.298482 23 O 3.708140 4.103815 2.757643 4.389112 4.390571 11 12 13 14 15 11 H 0.000000 12 H 4.935750 0.000000 13 H 4.313501 2.509544 0.000000 14 H 2.488647 4.311088 2.516280 0.000000 15 C 3.403613 3.268164 3.770469 3.665957 0.000000 16 H 4.424569 2.898210 3.892946 4.406820 1.092587 17 C 2.889373 3.770793 3.267522 2.559789 1.410161 18 H 3.660272 3.893887 2.897911 2.503607 2.234345 19 C 2.416895 5.090162 4.492788 2.952834 2.330179 20 C 3.328263 4.493702 5.090279 4.456002 1.488231 21 O 4.177012 5.120078 6.111348 5.597206 2.503272 22 O 2.692983 6.110782 5.118742 3.106132 3.539010 23 O 2.760283 5.411539 5.411213 4.103895 2.360372 16 17 18 19 20 16 H 0.000000 17 C 2.234346 0.000000 18 H 2.693691 1.092603 0.000000 19 C 3.346080 1.488224 2.248129 0.000000 20 C 2.248214 2.330129 3.345759 2.279736 0.000000 21 O 2.931566 3.538968 4.532826 3.406890 1.220560 22 O 4.533260 2.503316 2.931716 1.220530 3.406819 23 O 3.342146 2.360338 3.341859 1.409649 1.409658 21 22 23 21 O 0.000000 22 O 4.437763 0.000000 23 O 2.234124 2.234004 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 0.967261 -0.761769 1.438169 2 6 0 0.965630 0.760323 1.439330 3 6 0 1.370282 1.356213 0.135230 4 6 0 2.306722 0.700425 -0.663062 5 6 0 2.307403 -0.696407 -0.664342 6 6 0 1.371641 -1.354728 0.132857 7 1 0 1.210425 2.441966 0.032503 8 1 0 -0.045773 1.143911 1.744753 9 1 0 1.691692 1.130028 2.216733 10 1 0 1.695464 -1.131128 2.213742 11 1 0 -0.042788 -1.148035 1.744610 12 1 0 2.915332 1.257776 -1.389593 13 1 0 2.916383 -1.251766 -1.392082 14 1 0 1.213418 -2.440560 0.028601 15 6 0 -0.292735 0.705791 -1.098879 16 1 0 0.065102 1.348266 -1.906917 17 6 0 -0.291658 -0.704369 -1.099630 18 1 0 0.066432 -1.345424 -1.908704 19 6 0 -1.424348 -1.140524 -0.238472 20 6 0 -1.426683 1.139210 -0.237984 21 8 0 -1.888884 2.217724 0.098091 22 8 0 -1.884107 -2.220036 0.097638 23 8 0 -2.077855 -0.001441 0.273901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201709 0.8805463 0.6751734 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 470.5372149938 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000392 0.000024 0.000563 Ang= 0.08 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) = -0.504195989726E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065894 -0.000062794 -0.000033816 2 6 0.000027961 -0.000010411 0.000025315 3 6 -0.000060931 -0.000007038 0.000101358 4 6 0.000010899 0.000154867 -0.000021632 5 6 -0.000003111 -0.000104364 -0.000000238 6 6 0.000136533 -0.000004986 0.000058461 7 1 -0.000002036 0.000003850 -0.000026804 8 1 -0.000030107 -0.000002350 -0.000001117 9 1 0.000008006 -0.000007715 0.000000180 10 1 -0.000032710 -0.000000681 -0.000011725 11 1 -0.000026289 0.000002432 0.000014241 12 1 -0.000007225 0.000012123 0.000025211 13 1 -0.000008825 -0.000006023 0.000016186 14 1 0.000018818 0.000010377 0.000002862 15 6 -0.000000485 -0.000001379 -0.000030680 16 1 -0.000008553 -0.000001642 -0.000002849 17 6 0.000010482 0.000043004 -0.000043057 18 1 0.000000808 -0.000002093 -0.000009426 19 6 0.000015551 -0.000060402 0.000012388 20 6 0.000019592 -0.000008631 -0.000045060 21 8 0.000008165 0.000086191 -0.000016650 22 8 -0.000004482 -0.000009427 -0.000003171 23 8 -0.000006167 -0.000022906 -0.000009975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154867 RMS 0.000039587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125717 RMS 0.000020663 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 13 14 15 18 19 20 22 23 24 25 28 29 31 32 33 34 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05775 -0.00303 0.00377 0.00753 0.01205 Eigenvalues --- 0.01470 0.01751 0.01927 0.02209 0.02460 Eigenvalues --- 0.02813 0.02907 0.03239 0.03520 0.03650 Eigenvalues --- 0.04191 0.04372 0.04550 0.04928 0.05419 Eigenvalues --- 0.06470 0.06883 0.07142 0.07392 0.07989 Eigenvalues --- 0.08123 0.08866 0.09093 0.09253 0.10003 Eigenvalues --- 0.11153 0.12221 0.12727 0.13987 0.15729 Eigenvalues --- 0.16001 0.17626 0.19396 0.19960 0.24884 Eigenvalues --- 0.25756 0.26638 0.27780 0.31498 0.33460 Eigenvalues --- 0.35195 0.35636 0.35669 0.36133 0.36171 Eigenvalues --- 0.36199 0.36273 0.36447 0.36647 0.36783 Eigenvalues --- 0.38411 0.39590 0.44829 0.50967 0.52026 Eigenvalues --- 0.64332 0.89144 0.956911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D32 D75 D53 1 0.51358 0.46211 -0.17688 0.17194 0.17134 D31 D19 D50 D89 D22 1 -0.15290 0.14765 0.14471 -0.14439 0.14078 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00363 0.00465 -0.00006 -0.05775 2 R2 0.02596 -0.00868 -0.00003 -0.00303 3 R3 -0.01608 0.00234 0.00000 0.00377 4 R4 -0.01389 0.00509 0.00000 0.00753 5 R5 -0.00242 -0.01040 0.00000 0.01205 6 R6 -0.00858 0.00664 0.00000 0.01470 7 R7 -0.01419 0.00233 0.00000 0.01751 8 R8 0.06613 -0.08852 0.00001 0.01927 9 R9 -0.00861 -0.00287 -0.00002 0.02209 10 R10 -0.25867 0.46211 0.00001 0.02460 11 R11 -0.04016 0.09002 0.00000 0.02813 12 R12 -0.00810 0.00249 -0.00001 0.02907 13 R13 0.06499 -0.08377 -0.00001 0.03239 14 R14 -0.00810 0.00347 0.00001 0.03520 15 R15 -0.00861 0.00036 0.00001 0.03650 16 R16 -0.31759 0.51358 0.00002 0.04191 17 R17 0.21974 0.03672 0.00000 0.04372 18 R18 -0.00544 -0.00265 0.00000 0.04550 19 R19 0.00487 -0.08731 0.00000 0.04928 20 R20 0.01649 0.01864 -0.00001 0.05419 21 R21 -0.00544 -0.00651 -0.00001 0.06470 22 R22 0.01569 0.01924 0.00000 0.06883 23 R23 0.01521 0.00959 0.00000 0.07142 24 R24 -0.00233 0.02118 0.00002 0.07392 25 R25 0.01511 0.00815 0.00001 0.07989 26 R26 0.00344 0.01676 0.00002 0.08123 27 A1 -0.00994 0.01306 -0.00003 0.08866 28 A2 -0.00053 -0.01004 0.00000 0.09093 29 A3 -0.00098 0.00311 0.00000 0.09253 30 A4 -0.00911 0.00354 0.00000 0.10003 31 A5 0.00941 -0.00272 0.00000 0.11153 32 A6 0.01234 -0.00855 -0.00001 0.12221 33 A7 -0.03630 0.02857 -0.00008 0.12727 34 A8 0.03557 -0.01560 0.00003 0.13987 35 A9 -0.00482 -0.00836 0.00000 0.15729 36 A10 -0.02331 0.00822 -0.00001 0.16001 37 A11 0.02895 -0.02547 0.00003 0.17626 38 A12 0.00217 0.01125 0.00008 0.19396 39 A13 -0.03580 0.03468 -0.00002 0.19960 40 A14 -0.00898 0.00129 -0.00001 0.24884 41 A15 0.05583 -0.04427 0.00003 0.25756 42 A16 -0.01918 0.02033 0.00005 0.26638 43 A17 0.10317 -0.07792 -0.00009 0.27780 44 A18 0.00182 -0.01933 -0.00003 0.31498 45 A19 -0.02652 0.02381 -0.00008 0.33460 46 A20 0.00964 0.00604 0.00003 0.35195 47 A21 0.01909 -0.03297 0.00003 0.35636 48 A22 -0.02855 0.01734 0.00002 0.35669 49 A23 0.01670 -0.03040 -0.00001 0.36133 50 A24 0.01355 0.00952 -0.00001 0.36171 51 A25 -0.03840 0.04156 0.00000 0.36199 52 A26 -0.01131 0.00816 0.00004 0.36273 53 A27 0.03785 -0.05072 -0.00002 0.36447 54 A28 -0.01532 0.01061 0.00000 0.36647 55 A29 0.08951 -0.07475 0.00000 0.36783 56 A30 0.03616 -0.02652 -0.00003 0.38411 57 A31 -0.03929 0.05947 -0.00004 0.39590 58 A32 0.09227 -0.06620 -0.00008 0.44829 59 A33 -0.00677 -0.00355 0.00001 0.50967 60 A34 0.08621 -0.07639 0.00009 0.52026 61 A35 -0.05062 0.04146 -0.00005 0.64332 62 A36 -0.02320 0.00859 -0.00007 0.89144 63 A37 -0.01398 0.02327 -0.00006 0.95691 64 A38 0.02248 -0.02216 0.000001000.00000 65 A39 0.07040 -0.08887 0.000001000.00000 66 A40 0.07459 -0.03522 0.000001000.00000 67 A41 -0.05373 0.05067 0.000001000.00000 68 A42 -0.00429 0.01233 0.000001000.00000 69 A43 -0.02760 0.01345 0.000001000.00000 70 A44 -0.03013 0.01087 0.000001000.00000 71 A45 0.01888 -0.01110 0.000001000.00000 72 A46 0.01126 0.00022 0.000001000.00000 73 A47 -0.08879 0.04823 0.000001000.00000 74 A48 0.01802 -0.03103 0.000001000.00000 75 A49 0.08230 -0.00294 0.000001000.00000 76 A50 -0.02857 0.01191 0.000001000.00000 77 A51 0.02290 -0.01628 0.000001000.00000 78 A52 0.00569 0.00433 0.000001000.00000 79 A53 -0.02281 -0.00714 0.000001000.00000 80 D1 0.01173 -0.00492 0.000001000.00000 81 D2 -0.01812 0.01482 0.000001000.00000 82 D3 0.00189 0.01471 0.000001000.00000 83 D4 -0.00663 0.00100 0.000001000.00000 84 D5 -0.03648 0.02074 0.000001000.00000 85 D6 -0.01646 0.02064 0.000001000.00000 86 D7 0.00740 -0.01334 0.000001000.00000 87 D8 -0.02245 0.00640 0.000001000.00000 88 D9 -0.00243 0.00629 0.000001000.00000 89 D10 0.13405 -0.13626 0.000001000.00000 90 D11 -0.04303 0.02711 0.000001000.00000 91 D12 0.01563 -0.02833 0.000001000.00000 92 D13 0.14717 -0.13421 0.000001000.00000 93 D14 -0.02991 0.02916 0.000001000.00000 94 D15 0.02875 -0.02628 0.000001000.00000 95 D16 0.13271 -0.12463 0.000001000.00000 96 D17 -0.04437 0.03874 0.000001000.00000 97 D18 0.01429 -0.01670 0.000001000.00000 98 D19 -0.18280 0.14765 0.000001000.00000 99 D20 -0.00710 -0.00769 0.000001000.00000 100 D21 -0.03667 0.03801 0.000001000.00000 101 D22 -0.18486 0.14078 0.000001000.00000 102 D23 -0.00915 -0.01457 0.000001000.00000 103 D24 -0.03872 0.03113 0.000001000.00000 104 D25 -0.19139 0.13731 0.000001000.00000 105 D26 -0.01569 -0.01804 0.000001000.00000 106 D27 -0.04526 0.02767 0.000001000.00000 107 D28 0.04080 -0.01865 0.000001000.00000 108 D29 0.00303 0.01273 0.000001000.00000 109 D30 0.02659 -0.00694 0.000001000.00000 110 D31 0.21534 -0.15290 0.000001000.00000 111 D32 0.23192 -0.17688 0.000001000.00000 112 D33 0.03344 0.00567 0.000001000.00000 113 D34 0.05003 -0.01832 0.000001000.00000 114 D35 0.09522 -0.06110 0.000001000.00000 115 D36 0.11181 -0.08508 0.000001000.00000 116 D37 0.01975 -0.00278 0.000001000.00000 117 D38 -0.00003 0.01496 0.000001000.00000 118 D39 0.01741 0.00846 0.000001000.00000 119 D40 0.01547 0.00796 0.000001000.00000 120 D41 -0.00431 0.02569 0.000001000.00000 121 D42 0.01313 0.01920 0.000001000.00000 122 D43 0.01517 0.01168 0.000001000.00000 123 D44 -0.00461 0.02942 0.000001000.00000 124 D45 0.01282 0.02293 0.000001000.00000 125 D46 -0.05447 0.00007 0.000001000.00000 126 D47 -0.04190 -0.02247 0.000001000.00000 127 D48 -0.07006 0.02007 0.000001000.00000 128 D49 -0.05749 -0.00247 0.000001000.00000 129 D50 -0.11340 0.14471 0.000001000.00000 130 D51 0.07142 -0.02622 0.000001000.00000 131 D52 -0.02289 0.04857 0.000001000.00000 132 D53 -0.12632 0.17134 0.000001000.00000 133 D54 0.05851 0.00041 0.000001000.00000 134 D55 -0.03581 0.07520 0.000001000.00000 135 D56 0.00325 0.02109 0.000001000.00000 136 D57 -0.02149 0.03536 0.000001000.00000 137 D58 -0.02903 0.02860 0.000001000.00000 138 D59 0.01611 0.00365 0.000001000.00000 139 D60 -0.00863 0.01792 0.000001000.00000 140 D61 -0.01618 0.01116 0.000001000.00000 141 D62 0.01024 0.01027 0.000001000.00000 142 D63 -0.01449 0.02453 0.000001000.00000 143 D64 -0.02204 0.01777 0.000001000.00000 144 D65 -0.06068 0.06027 0.000001000.00000 145 D66 -0.03078 0.04860 0.000001000.00000 146 D67 -0.03339 0.04289 0.000001000.00000 147 D68 -0.01272 -0.01724 0.000001000.00000 148 D69 -0.09841 0.09420 0.000001000.00000 149 D70 0.07865 -0.06081 0.000001000.00000 150 D71 0.07970 -0.08791 0.000001000.00000 151 D72 -0.00598 0.02352 0.000001000.00000 152 D73 0.17107 -0.13149 0.000001000.00000 153 D74 -0.10114 0.06050 0.000001000.00000 154 D75 -0.18683 0.17194 0.000001000.00000 155 D76 -0.00978 0.01693 0.000001000.00000 156 D77 -0.04464 -0.00442 0.000001000.00000 157 D78 -0.03713 -0.02236 0.000001000.00000 158 D79 -0.13578 0.11309 0.000001000.00000 159 D80 -0.20056 0.11806 0.000001000.00000 160 D81 -0.19305 0.10011 0.000001000.00000 161 D82 0.04268 -0.03645 0.000001000.00000 162 D83 -0.02211 -0.03148 0.000001000.00000 163 D84 -0.01459 -0.04942 0.000001000.00000 164 D85 0.08576 -0.02116 0.000001000.00000 165 D86 0.08386 -0.01353 0.000001000.00000 166 D87 0.03303 0.01317 0.000001000.00000 167 D88 0.03113 0.02080 0.000001000.00000 168 D89 0.20781 -0.14439 0.000001000.00000 169 D90 0.20591 -0.13676 0.000001000.00000 170 D91 -0.04046 -0.05191 0.000001000.00000 171 D92 -0.04187 -0.04592 0.000001000.00000 172 D93 0.10038 0.01221 0.000001000.00000 173 D94 0.03428 0.06259 0.000001000.00000 174 D95 0.04014 0.04844 0.000001000.00000 RFO step: Lambda0=5.882604884D-08 Lambda=-3.02845151D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07228646 RMS(Int)= 0.00288651 Iteration 2 RMS(Cart)= 0.00359838 RMS(Int)= 0.00109570 Iteration 3 RMS(Cart)= 0.00000790 RMS(Int)= 0.00109567 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87634 -0.00003 0.00000 0.00184 0.00185 2.87819 R2 2.81497 0.00013 0.00000 0.02883 0.02937 2.84434 R3 2.12812 0.00002 0.00000 0.00357 0.00357 2.13169 R4 2.12399 0.00003 0.00000 0.00572 0.00572 2.12972 R5 2.81532 -0.00003 0.00000 -0.00520 -0.00611 2.80921 R6 2.12404 0.00000 0.00000 -0.00018 0.00112 2.12516 R7 2.12811 0.00000 0.00000 0.00169 0.00169 2.12980 R8 2.63496 0.00004 0.00000 -0.00205 -0.00162 2.63335 R9 2.08296 -0.00001 0.00000 -0.00214 -0.00214 2.08082 R10 4.10192 -0.00007 0.00000 -0.00067 -0.00172 4.10020 R11 2.63963 -0.00012 0.00000 -0.01130 -0.01037 2.62926 R12 2.07775 -0.00002 0.00000 -0.00327 -0.00327 2.07448 R13 2.63518 -0.00003 0.00000 -0.01334 -0.01289 2.62229 R14 2.07774 -0.00001 0.00000 -0.00198 -0.00198 2.07576 R15 2.08293 0.00001 0.00000 0.00254 0.00254 2.08548 R16 4.10056 -0.00006 0.00000 0.00353 0.00313 4.10369 R17 4.56602 -0.00001 0.00000 0.06723 0.06821 4.63423 R18 2.06469 -0.00001 0.00000 -0.00039 -0.00039 2.06430 R19 2.66482 -0.00003 0.00000 -0.00583 -0.00673 2.65809 R20 2.81235 -0.00003 0.00000 0.00044 0.00031 2.81266 R21 2.06472 0.00000 0.00000 -0.00078 -0.00078 2.06394 R22 2.81234 -0.00002 0.00000 0.00054 -0.00018 2.81216 R23 2.30647 -0.00001 0.00000 0.00036 0.00036 2.30683 R24 2.66385 -0.00002 0.00000 -0.00242 -0.00293 2.66092 R25 2.30652 -0.00008 0.00000 -0.00478 -0.00478 2.30175 R26 2.66387 -0.00004 0.00000 -0.00457 -0.00419 2.65968 A1 1.98124 -0.00002 0.00000 -0.00097 -0.00267 1.97857 A2 1.90514 0.00000 0.00000 0.00011 0.00041 1.90555 A3 1.92036 0.00000 0.00000 -0.00282 -0.00211 1.91825 A4 1.87275 0.00002 0.00000 0.01005 0.01127 1.88402 A5 1.92417 0.00002 0.00000 0.00214 0.00195 1.92612 A6 1.85522 -0.00001 0.00000 -0.00877 -0.00905 1.84618 A7 1.98124 0.00000 0.00000 -0.00390 -0.00500 1.97625 A8 1.92031 0.00000 0.00000 0.00975 0.01201 1.93232 A9 1.90512 0.00000 0.00000 0.00160 0.00164 1.90676 A10 1.92385 0.00001 0.00000 0.00240 0.00022 1.92407 A11 1.87323 0.00000 0.00000 -0.00804 -0.00730 1.86593 A12 1.85514 0.00000 0.00000 -0.00221 -0.00200 1.85314 A13 2.08915 0.00000 0.00000 -0.00640 -0.00597 2.08318 A14 2.02215 -0.00001 0.00000 0.00096 0.00045 2.02259 A15 1.74135 0.00003 0.00000 0.00554 0.00311 1.74447 A16 2.10286 0.00001 0.00000 -0.00203 -0.00190 2.10097 A17 1.61892 -0.00003 0.00000 0.00275 0.00327 1.62219 A18 1.70223 0.00001 0.00000 0.01068 0.01194 1.71418 A19 2.06141 0.00003 0.00000 0.00693 0.00633 2.06774 A20 2.10790 -0.00001 0.00000 -0.00275 -0.00244 2.10546 A21 2.10138 -0.00002 0.00000 -0.00515 -0.00491 2.09647 A22 2.06149 0.00000 0.00000 0.00043 -0.00018 2.06131 A23 2.10132 0.00000 0.00000 0.00040 0.00065 2.10196 A24 2.10785 0.00000 0.00000 -0.00232 -0.00205 2.10581 A25 2.08886 0.00000 0.00000 0.00947 0.00944 2.09829 A26 2.02200 0.00000 0.00000 0.00097 0.00108 2.02308 A27 1.74195 0.00001 0.00000 0.00679 0.00449 1.74644 A28 2.10287 0.00000 0.00000 -0.00469 -0.00460 2.09826 A29 1.61899 -0.00001 0.00000 -0.02462 -0.02392 1.59507 A30 1.70268 0.00000 0.00000 0.00374 0.00455 1.70722 A31 1.86567 -0.00003 0.00000 -0.05963 -0.06375 1.80193 A32 1.56415 0.00001 0.00000 -0.03082 -0.02955 1.53460 A33 1.87482 0.00001 0.00000 0.01391 0.01231 1.88713 A34 1.73919 -0.00002 0.00000 0.01577 0.01483 1.75402 A35 2.19862 -0.00001 0.00000 0.00606 0.00573 2.20435 A36 2.10146 0.00000 0.00000 -0.00179 -0.00100 2.10046 A37 1.86724 0.00001 0.00000 -0.00181 -0.00172 1.86552 A38 1.87549 0.00000 0.00000 -0.01300 -0.01567 1.85981 A39 1.56432 -0.00001 0.00000 0.02146 0.02361 1.58793 A40 1.73848 0.00001 0.00000 -0.03732 -0.03793 1.70055 A41 2.19860 0.00000 0.00000 0.00437 0.00403 2.20263 A42 1.86730 -0.00002 0.00000 -0.00203 -0.00180 1.86551 A43 2.10132 0.00002 0.00000 0.01032 0.01038 2.11170 A44 2.35358 0.00000 0.00000 -0.00212 -0.00174 2.35184 A45 1.90323 0.00002 0.00000 0.00472 0.00395 1.90719 A46 2.02637 -0.00002 0.00000 -0.00259 -0.00221 2.02415 A47 1.61060 0.00003 0.00000 0.01985 0.01564 1.62624 A48 1.55955 -0.00003 0.00000 -0.09862 -0.09596 1.46359 A49 1.53839 0.00001 0.00000 0.11931 0.12025 1.65864 A50 2.35343 0.00002 0.00000 0.00501 0.00479 2.35822 A51 1.90326 0.00002 0.00000 0.00542 0.00443 1.90769 A52 2.02649 -0.00003 0.00000 -0.01047 -0.00932 2.01718 A53 1.88359 -0.00002 0.00000 -0.00655 -0.00596 1.87764 D1 -0.00115 0.00000 0.00000 0.09641 0.09604 0.09489 D2 2.16399 0.00001 0.00000 0.10423 0.10193 2.26592 D3 -2.08980 0.00000 0.00000 0.10802 0.10735 -1.98245 D4 2.08692 0.00001 0.00000 0.10861 0.10890 2.19582 D5 -2.03113 0.00002 0.00000 0.11642 0.11479 -1.91634 D6 -0.00174 0.00001 0.00000 0.12022 0.12021 0.11847 D7 -2.16674 0.00000 0.00000 0.09650 0.09706 -2.06968 D8 -0.00160 0.00000 0.00000 0.10431 0.10294 0.10134 D9 2.02779 0.00000 0.00000 0.10811 0.10837 2.13616 D10 0.57498 0.00000 0.00000 -0.07667 -0.07709 0.49788 D11 -2.95621 0.00000 0.00000 -0.06244 -0.06196 -3.01817 D12 -1.15124 0.00001 0.00000 -0.05420 -0.05397 -1.20521 D13 -1.53144 0.00000 0.00000 -0.08315 -0.08376 -1.61521 D14 1.22056 0.00000 0.00000 -0.06893 -0.06863 1.15192 D15 3.02553 0.00001 0.00000 -0.06068 -0.06064 2.96488 D16 2.73850 -0.00001 0.00000 -0.07946 -0.08034 2.65816 D17 -0.79269 0.00000 0.00000 -0.06523 -0.06520 -0.85789 D18 1.01228 0.00000 0.00000 -0.05698 -0.05722 0.95507 D19 -0.57325 0.00001 0.00000 -0.06506 -0.06472 -0.63797 D20 2.95678 0.00001 0.00000 -0.04461 -0.04501 2.91177 D21 1.15260 -0.00001 0.00000 -0.06014 -0.06057 1.09202 D22 -2.73646 0.00001 0.00000 -0.07687 -0.07701 -2.81347 D23 0.79356 0.00001 0.00000 -0.05642 -0.05730 0.73626 D24 -1.01062 -0.00001 0.00000 -0.07196 -0.07287 -1.08348 D25 1.53347 0.00001 0.00000 -0.07103 -0.07072 1.46275 D26 -1.21969 0.00001 0.00000 -0.05059 -0.05101 -1.27070 D27 -3.02387 -0.00001 0.00000 -0.06612 -0.06658 -3.09044 D28 -1.45767 -0.00001 0.00000 0.10847 0.10880 -1.34888 D29 0.74038 -0.00001 0.00000 0.11220 0.11122 0.85160 D30 2.76500 -0.00001 0.00000 0.10271 0.10163 2.86663 D31 0.59970 0.00001 0.00000 0.00732 0.00655 0.60625 D32 -2.71044 0.00000 0.00000 0.00036 -0.00058 -2.71102 D33 -2.94849 0.00000 0.00000 -0.01348 -0.01359 -2.96208 D34 0.02456 -0.00001 0.00000 -0.02044 -0.02072 0.00383 D35 -1.19609 -0.00001 0.00000 0.00037 0.00208 -1.19401 D36 1.77696 -0.00002 0.00000 -0.00658 -0.00506 1.77190 D37 2.98022 -0.00001 0.00000 -0.08817 -0.08888 2.89133 D38 -1.07163 -0.00001 0.00000 -0.09047 -0.09150 -1.16313 D39 0.87162 -0.00001 0.00000 -0.08185 -0.08333 0.78829 D40 -1.19510 -0.00001 0.00000 -0.09323 -0.09376 -1.28886 D41 1.03624 -0.00001 0.00000 -0.09553 -0.09638 0.93986 D42 2.97948 -0.00001 0.00000 -0.08691 -0.08820 2.89128 D43 0.92101 0.00000 0.00000 -0.09333 -0.09337 0.82765 D44 -3.13083 -0.00001 0.00000 -0.09564 -0.09598 3.05637 D45 -1.18759 -0.00001 0.00000 -0.08701 -0.08781 -1.27540 D46 -0.00009 0.00000 0.00000 0.02123 0.02141 0.02132 D47 2.97343 0.00000 0.00000 0.01113 0.01097 2.98441 D48 -2.97379 0.00001 0.00000 0.02793 0.02826 -2.94553 D49 -0.00027 0.00000 0.00000 0.01782 0.01783 0.01756 D50 -0.60018 0.00001 0.00000 0.01544 0.01620 -0.58398 D51 2.94926 0.00000 0.00000 -0.00093 -0.00105 2.94821 D52 1.19630 0.00001 0.00000 0.01038 0.00868 1.20498 D53 2.71014 0.00001 0.00000 0.02531 0.02638 2.73653 D54 -0.02361 0.00000 0.00000 0.00894 0.00914 -0.01447 D55 -1.77657 0.00001 0.00000 0.02025 0.01887 -1.75770 D56 1.07180 0.00000 0.00000 -0.09090 -0.09040 0.98140 D57 -2.97984 0.00000 0.00000 -0.08083 -0.08066 -3.06050 D58 -0.87143 0.00002 0.00000 -0.06966 -0.06957 -0.94100 D59 -1.03588 0.00000 0.00000 -0.09605 -0.09534 -1.13122 D60 1.19566 0.00000 0.00000 -0.08598 -0.08560 1.11006 D61 -2.97910 0.00002 0.00000 -0.07481 -0.07451 -3.05362 D62 3.13112 0.00000 0.00000 -0.08725 -0.08694 3.04418 D63 -0.92053 0.00001 0.00000 -0.07718 -0.07719 -0.99772 D64 1.18789 0.00002 0.00000 -0.06601 -0.06611 1.12179 D65 -0.06966 0.00000 0.00000 -0.15572 -0.15459 -0.22425 D66 -2.42331 -0.00002 0.00000 -0.15678 -0.15805 -2.58136 D67 1.83269 0.00001 0.00000 -0.14701 -0.14216 1.69053 D68 -0.00016 -0.00002 0.00000 0.10618 0.10634 0.10618 D69 -1.79261 -0.00001 0.00000 0.08615 0.08586 -1.70676 D70 1.85342 -0.00001 0.00000 0.05802 0.05701 1.91043 D71 1.79154 0.00000 0.00000 0.07955 0.07986 1.87140 D72 -0.00091 0.00000 0.00000 0.05951 0.05938 0.05847 D73 -2.63807 0.00000 0.00000 0.03138 0.03053 -2.60754 D74 -1.85423 0.00000 0.00000 0.08350 0.08522 -1.76901 D75 2.63650 0.00001 0.00000 0.06347 0.06474 2.70124 D76 -0.00066 0.00001 0.00000 0.03533 0.03589 0.03523 D77 1.20600 0.00000 0.00000 -0.02773 -0.02709 1.17891 D78 -1.93877 -0.00001 0.00000 -0.04188 -0.04041 -1.97918 D79 -2.05140 0.00001 0.00000 0.11867 0.11911 -1.93229 D80 -0.45687 0.00000 0.00000 -0.00047 -0.00090 -0.45777 D81 2.68154 0.00000 0.00000 -0.01463 -0.01422 2.66732 D82 1.56067 0.00001 0.00000 0.11226 0.11178 1.67245 D83 -3.12798 0.00000 0.00000 -0.00688 -0.00823 -3.13622 D84 0.01043 0.00000 0.00000 -0.02104 -0.02155 -0.01113 D85 -1.20433 0.00000 0.00000 -0.06396 -0.06559 -1.26992 D86 1.94034 -0.00001 0.00000 -0.06823 -0.07132 1.86902 D87 3.12919 0.00000 0.00000 -0.03441 -0.03363 3.09557 D88 -0.00932 0.00000 0.00000 -0.03868 -0.03936 -0.04868 D89 0.45828 0.00000 0.00000 -0.05887 -0.05871 0.39957 D90 -2.68023 0.00000 0.00000 -0.06314 -0.06444 -2.74467 D91 0.01584 0.00000 0.00000 0.02533 0.02563 0.04147 D92 -3.12332 0.00000 0.00000 0.02196 0.02110 -3.10222 D93 -1.61798 -0.00003 0.00000 -0.06520 -0.06209 -1.68007 D94 -0.01626 0.00000 0.00000 -0.00322 -0.00310 -0.01936 D95 3.12283 0.00000 0.00000 -0.01437 -0.01350 3.10933 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.295523 0.001800 NO RMS Displacement 0.072744 0.001200 NO Predicted change in Energy=-8.799575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189296 0.727219 -0.144909 2 6 0 -1.134591 -0.791990 -0.238543 3 6 0 0.200521 -1.352495 0.097902 4 6 0 1.348023 -0.659080 -0.281936 5 6 0 1.316214 0.731868 -0.272249 6 6 0 0.147906 1.356153 0.141161 7 1 0 0.236991 -2.440232 0.265143 8 1 0 -1.926970 -1.259178 0.408420 9 1 0 -1.365784 -1.107675 -1.295478 10 1 0 -1.568225 1.145326 -1.121680 11 1 0 -1.942832 1.036812 0.633846 12 1 0 2.300004 -1.187348 -0.422512 13 1 0 2.237911 1.310548 -0.421202 14 1 0 0.137972 2.442021 0.337876 15 6 0 0.364483 -0.715258 2.165457 16 1 0 1.195016 -1.416456 2.274225 17 6 0 0.451797 0.688492 2.185087 18 1 0 1.368899 1.276775 2.260779 19 6 0 -0.830974 1.193572 2.745378 20 6 0 -0.990825 -1.071193 2.667227 21 8 0 -1.593209 -2.111771 2.861988 22 8 0 -1.273545 2.297761 3.019345 23 8 0 -1.690202 0.105887 2.993174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523075 0.000000 3 C 2.513117 1.486568 0.000000 4 C 2.894580 2.486548 1.393507 0.000000 5 C 2.508748 2.886127 2.392980 1.391346 0.000000 6 C 1.505158 2.530512 2.709504 2.383372 1.387654 7 H 3.497883 2.202644 1.101123 2.169375 3.393484 8 H 2.190003 1.124585 2.152056 3.400336 3.865982 9 H 2.172969 1.127040 2.110629 2.931425 3.409403 10 H 1.128044 2.172824 3.294685 3.530660 3.035205 11 H 1.126998 2.181475 3.254226 3.813717 3.396378 12 H 3.989717 3.462166 2.169316 1.097768 2.161900 13 H 3.487457 3.978417 3.392967 2.165810 1.098446 14 H 2.221545 3.522854 3.802610 3.386033 2.164516 15 C 3.135723 2.834136 2.169732 2.638226 2.990381 16 H 4.016528 3.482963 2.393636 2.670390 3.333844 17 C 2.850187 3.253066 2.930036 2.950487 2.605302 18 H 3.554393 4.098032 3.599473 3.195836 2.591511 19 C 2.949515 3.597002 3.815176 4.164730 3.732246 20 C 3.343918 2.922691 2.846027 3.786504 4.148973 21 O 4.155050 3.400801 3.381440 4.543722 5.135608 22 O 3.533582 4.492183 4.902252 5.149174 4.471405 23 O 3.237982 3.399835 3.752907 4.532364 4.482563 6 7 8 9 10 6 C 0.000000 7 H 3.799454 0.000000 8 H 3.349104 2.469441 0.000000 9 H 3.228876 2.603869 1.800320 0.000000 10 H 2.141103 4.247153 2.872551 2.268745 0.000000 11 H 2.171613 4.120365 2.307085 2.941786 1.798327 12 H 3.379150 2.509704 4.308470 3.769140 4.570930 13 H 2.164822 4.306170 4.963668 4.427051 3.873583 14 H 1.103586 4.883798 4.238848 4.186820 2.592842 15 C 2.904381 2.569626 2.938330 3.889201 4.242924 16 H 3.651543 2.449967 3.640434 4.404068 5.072514 17 C 2.171579 3.677124 3.550844 4.317887 3.901781 18 H 2.447429 4.368057 4.552477 5.080459 4.481630 19 C 2.786859 4.527322 3.560697 4.680842 3.937005 20 C 3.683712 3.025195 2.452328 3.980572 4.427433 21 O 4.739291 3.193918 2.618836 4.283042 5.145767 22 O 3.345309 5.684710 4.460461 5.497563 4.308484 23 O 3.616046 4.199874 2.932646 4.468838 4.245861 11 12 13 14 15 11 H 0.000000 12 H 4.905552 0.000000 13 H 4.320495 2.498668 0.000000 14 H 2.528231 4.292422 2.503233 0.000000 15 C 3.277085 3.265990 3.782119 3.655102 0.000000 16 H 4.307605 2.923334 3.973601 4.444618 1.092380 17 C 2.874356 3.705971 3.220232 2.566230 1.406600 18 H 3.697575 3.760174 2.819458 2.563306 2.232965 19 C 2.391520 5.050478 4.411232 2.879852 2.325738 20 C 3.079714 4.515478 5.063183 4.363798 1.488397 21 O 3.873039 5.176833 6.096645 5.486815 2.503590 22 O 2.780025 6.063219 5.014208 3.033722 3.534197 23 O 2.548896 5.409354 5.342213 3.981249 2.362440 16 17 18 19 20 16 H 0.000000 17 C 2.234083 0.000000 18 H 2.698872 1.092192 0.000000 19 C 3.337494 1.488130 2.254152 0.000000 20 C 2.247567 2.325964 3.353573 2.271744 0.000000 21 O 2.933108 3.532947 4.540681 3.394097 1.218031 22 O 4.521549 2.502507 2.932635 1.220722 3.399084 23 O 3.340493 2.362328 3.356409 1.408096 1.407439 21 22 23 21 O 0.000000 22 O 4.423903 0.000000 23 O 2.223651 2.231278 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 0.855627 -0.614453 1.509390 2 6 0 1.070384 0.886127 1.361414 3 6 0 1.490966 1.286118 -0.007163 4 6 0 2.346430 0.456022 -0.728954 5 6 0 2.224511 -0.920888 -0.570531 6 6 0 1.237218 -1.396045 0.280976 7 1 0 1.441511 2.363388 -0.229688 8 1 0 0.147406 1.451965 1.665765 9 1 0 1.886985 1.215748 2.064786 10 1 0 1.477413 -0.994699 2.370365 11 1 0 -0.215875 -0.822970 1.789620 12 1 0 2.983163 0.864765 -1.524312 13 1 0 2.775580 -1.607499 -1.227396 14 1 0 0.986552 -2.470683 0.295912 15 6 0 -0.252756 0.656335 -1.134347 16 1 0 0.120220 1.254025 -1.969182 17 6 0 -0.324259 -0.747460 -1.081699 18 1 0 0.030270 -1.440610 -1.847685 19 6 0 -1.487283 -1.088956 -0.218399 20 6 0 -1.341417 1.177651 -0.263502 21 8 0 -1.739035 2.285009 0.051553 22 8 0 -2.023278 -2.129065 0.129515 23 8 0 -2.056405 0.096540 0.285021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221642 0.8862417 0.6806373 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 471.1637857638 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998919 0.034361 0.000775 0.031286 Ang= 5.33 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) = -0.495306237958E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006234494 0.003849920 0.001614992 2 6 -0.001253375 0.001737964 -0.000496864 3 6 0.001516240 -0.000534267 -0.002039098 4 6 0.001315943 -0.007720514 -0.000160676 5 6 0.002599159 0.003512494 -0.001894421 6 6 -0.014810025 0.001179271 -0.001643339 7 1 0.000112502 -0.000699692 0.000729686 8 1 0.000180005 0.001454722 0.000162977 9 1 -0.000458790 0.000428992 0.000108236 10 1 0.002140460 -0.000418972 0.001479543 11 1 0.002111628 -0.000174831 -0.001202761 12 1 0.001244083 -0.001107207 -0.000585532 13 1 0.001092007 0.000594210 -0.000444560 14 1 -0.001246131 -0.001040042 -0.000022875 15 6 0.000462958 -0.002847856 0.000305241 16 1 0.000369443 -0.000010468 0.000403410 17 6 -0.001656930 0.001088321 0.001875963 18 1 -0.000337066 0.000258979 0.000512190 19 6 -0.000438921 0.003910483 -0.000449723 20 6 0.002230962 0.000813464 0.001001571 21 8 -0.002319747 -0.006506918 0.000198731 22 8 0.000321010 0.000470059 -0.000096221 23 8 0.000590091 0.001761889 0.000643530 ------------------------------------------------------------------- Cartesian Forces: Max 0.014810025 RMS 0.002665522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010195495 RMS 0.001454293 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 20 21 22 35 36 39 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 --- -0.05718 0.00083 0.00348 0.00746 0.01109 Eigenvalues --- 0.01315 0.01776 0.01934 0.02192 0.02474 Eigenvalues --- 0.02809 0.02938 0.03184 0.03559 0.03615 Eigenvalues --- 0.04193 0.04390 0.04480 0.04940 0.05414 Eigenvalues --- 0.06448 0.06903 0.07127 0.07450 0.07893 Eigenvalues --- 0.08023 0.08903 0.09087 0.09287 0.09970 Eigenvalues --- 0.11163 0.12041 0.12480 0.13917 0.15696 Eigenvalues --- 0.15980 0.17603 0.19307 0.20065 0.24888 Eigenvalues --- 0.25810 0.26492 0.28010 0.31509 0.33525 Eigenvalues --- 0.35209 0.35641 0.35690 0.36136 0.36172 Eigenvalues --- 0.36199 0.36307 0.36451 0.36647 0.36780 Eigenvalues --- 0.38427 0.39786 0.44810 0.50994 0.52016 Eigenvalues --- 0.64218 0.89163 0.957471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D32 D53 D75 1 0.51520 0.46282 -0.17651 0.17541 0.17447 D31 D50 D19 D89 D22 1 -0.15174 0.14616 0.14598 -0.14556 0.14108 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00450 0.00536 0.00158 -0.05718 2 R2 0.02634 -0.00705 -0.00053 0.00083 3 R3 -0.01596 0.00304 0.00085 0.00348 4 R4 -0.01390 0.00576 0.00122 0.00746 5 R5 -0.00536 -0.01011 0.00004 0.01109 6 R6 -0.00645 0.00546 0.00012 0.01315 7 R7 -0.01390 0.00248 0.00041 0.01776 8 R8 0.06549 -0.08932 -0.00020 0.01934 9 R9 -0.00825 -0.00310 0.00059 0.02192 10 R10 -0.25556 0.46282 -0.00014 0.02474 11 R11 -0.03958 0.08868 -0.00011 0.02809 12 R12 -0.00768 0.00195 0.00055 0.02938 13 R13 0.06525 -0.08504 0.00053 0.03184 14 R14 -0.00777 0.00305 0.00004 0.03559 15 R15 -0.00856 0.00074 -0.00030 0.03615 16 R16 -0.31542 0.51520 -0.00043 0.04193 17 R17 0.22033 0.04304 0.00045 0.04390 18 R18 -0.00525 -0.00263 0.00003 0.04480 19 R19 0.00526 -0.08803 0.00018 0.04940 20 R20 0.01731 0.01904 0.00043 0.05414 21 R21 -0.00522 -0.00651 0.00070 0.06448 22 R22 0.01511 0.02006 -0.00012 0.06903 23 R23 0.01502 0.00958 -0.00018 0.07127 24 R24 -0.00320 0.02192 -0.00098 0.07450 25 R25 0.01527 0.00733 -0.00040 0.07893 26 R26 0.00332 0.01556 0.00099 0.08023 27 A1 -0.00884 0.01014 0.00061 0.08903 28 A2 -0.00188 -0.01009 0.00046 0.09087 29 A3 0.00025 0.00387 0.00036 0.09287 30 A4 -0.00914 0.00444 -0.00009 0.09970 31 A5 0.00798 -0.00144 -0.00016 0.11163 32 A6 0.01287 -0.00840 0.00076 0.12041 33 A7 -0.03743 0.03040 0.00159 0.12480 34 A8 0.03992 -0.01976 0.00106 0.13917 35 A9 -0.00641 -0.00846 -0.00020 0.15696 36 A10 -0.02638 0.01071 0.00040 0.15980 37 A11 0.03083 -0.02677 -0.00051 0.17603 38 A12 0.00164 0.01239 -0.00454 0.19307 39 A13 -0.03638 0.03579 0.00181 0.20065 40 A14 -0.01000 0.00162 0.00023 0.24888 41 A15 0.05477 -0.04237 -0.00135 0.25810 42 A16 -0.02042 0.02240 -0.00411 0.26492 43 A17 0.10469 -0.07877 0.00867 0.28010 44 A18 0.00053 -0.02200 0.00257 0.31509 45 A19 -0.02677 0.02410 -0.00537 0.33525 46 A20 0.00968 0.00593 -0.00247 0.35209 47 A21 0.01934 -0.03336 0.00163 0.35641 48 A22 -0.02804 0.01780 -0.00236 0.35690 49 A23 0.01632 -0.03118 0.00092 0.36136 50 A24 0.01342 0.00923 0.00053 0.36172 51 A25 -0.03677 0.03946 -0.00006 0.36199 52 A26 -0.01129 0.00880 -0.00397 0.36307 53 A27 0.03504 -0.04917 0.00052 0.36451 54 A28 -0.01371 0.00966 0.00051 0.36647 55 A29 0.09209 -0.07547 -0.00038 0.36780 56 A30 0.03484 -0.02749 0.00127 0.38427 57 A31 -0.03524 0.05721 0.00712 0.39786 58 A32 0.09238 -0.06600 0.00248 0.44810 59 A33 -0.00768 -0.00313 0.00061 0.50994 60 A34 0.08644 -0.07355 -0.00555 0.52016 61 A35 -0.04915 0.03975 0.00504 0.64218 62 A36 -0.01994 0.00647 0.00562 0.89163 63 A37 -0.01727 0.02450 0.00460 0.95747 64 A38 0.02452 -0.02216 0.000001000.00000 65 A39 0.06941 -0.09168 0.000001000.00000 66 A40 0.07441 -0.03439 0.000001000.00000 67 A41 -0.05327 0.05070 0.000001000.00000 68 A42 -0.00101 0.01047 0.000001000.00000 69 A43 -0.02690 0.01232 0.000001000.00000 70 A44 -0.02904 0.01050 0.000001000.00000 71 A45 0.01791 -0.00950 0.000001000.00000 72 A46 0.01112 -0.00099 0.000001000.00000 73 A47 -0.09591 0.05228 0.000001000.00000 74 A48 0.02717 -0.03840 0.000001000.00000 75 A49 0.07482 0.00125 0.000001000.00000 76 A50 -0.03004 0.01211 0.000001000.00000 77 A51 0.02460 -0.01654 0.000001000.00000 78 A52 0.00554 0.00423 0.000001000.00000 79 A53 -0.02245 -0.00755 0.000001000.00000 80 D1 0.00792 -0.00352 0.000001000.00000 81 D2 -0.02403 0.01811 0.000001000.00000 82 D3 -0.00272 0.01666 0.000001000.00000 83 D4 -0.01084 0.00167 0.000001000.00000 84 D5 -0.04278 0.02330 0.000001000.00000 85 D6 -0.02148 0.02186 0.000001000.00000 86 D7 0.00370 -0.01199 0.000001000.00000 87 D8 -0.02824 0.00965 0.000001000.00000 88 D9 -0.00694 0.00820 0.000001000.00000 89 D10 0.13646 -0.13717 0.000001000.00000 90 D11 -0.04050 0.02801 0.000001000.00000 91 D12 0.01530 -0.02777 0.000001000.00000 92 D13 0.15087 -0.13401 0.000001000.00000 93 D14 -0.02608 0.03116 0.000001000.00000 94 D15 0.02971 -0.02461 0.000001000.00000 95 D16 0.13642 -0.12573 0.000001000.00000 96 D17 -0.04054 0.03944 0.000001000.00000 97 D18 0.01526 -0.01634 0.000001000.00000 98 D19 -0.17918 0.14598 0.000001000.00000 99 D20 -0.00540 -0.01053 0.000001000.00000 100 D21 -0.03283 0.03743 0.000001000.00000 101 D22 -0.18346 0.14108 0.000001000.00000 102 D23 -0.00968 -0.01543 0.000001000.00000 103 D24 -0.03711 0.03254 0.000001000.00000 104 D25 -0.18893 0.13571 0.000001000.00000 105 D26 -0.01514 -0.02080 0.000001000.00000 106 D27 -0.04258 0.02717 0.000001000.00000 107 D28 0.03267 -0.01330 0.000001000.00000 108 D29 -0.00603 0.01950 0.000001000.00000 109 D30 0.01802 0.00011 0.000001000.00000 110 D31 0.21380 -0.15174 0.000001000.00000 111 D32 0.23016 -0.17651 0.000001000.00000 112 D33 0.03431 0.00721 0.000001000.00000 113 D34 0.05067 -0.01756 0.000001000.00000 114 D35 0.09513 -0.06265 0.000001000.00000 115 D36 0.11148 -0.08742 0.000001000.00000 116 D37 0.02516 -0.01150 0.000001000.00000 117 D38 0.00649 0.00503 0.000001000.00000 118 D39 0.02179 -0.00037 0.000001000.00000 119 D40 0.02117 -0.00003 0.000001000.00000 120 D41 0.00250 0.01650 0.000001000.00000 121 D42 0.01780 0.01110 0.000001000.00000 122 D43 0.02135 0.00383 0.000001000.00000 123 D44 0.00268 0.02035 0.000001000.00000 124 D45 0.01799 0.01495 0.000001000.00000 125 D46 -0.05387 -0.00047 0.000001000.00000 126 D47 -0.04191 -0.02536 0.000001000.00000 127 D48 -0.06916 0.02013 0.000001000.00000 128 D49 -0.05721 -0.00476 0.000001000.00000 129 D50 -0.11554 0.14616 0.000001000.00000 130 D51 0.06883 -0.02635 0.000001000.00000 131 D52 -0.02484 0.04939 0.000001000.00000 132 D53 -0.12782 0.17541 0.000001000.00000 133 D54 0.05655 0.00291 0.000001000.00000 134 D55 -0.03712 0.07864 0.000001000.00000 135 D56 0.00860 0.01317 0.000001000.00000 136 D57 -0.01504 0.02590 0.000001000.00000 137 D58 -0.02353 0.01998 0.000001000.00000 138 D59 0.02111 -0.00388 0.000001000.00000 139 D60 -0.00253 0.00885 0.000001000.00000 140 D61 -0.01101 0.00293 0.000001000.00000 141 D62 0.01516 0.00249 0.000001000.00000 142 D63 -0.00848 0.01522 0.000001000.00000 143 D64 -0.01697 0.00929 0.000001000.00000 144 D65 -0.04530 0.04349 0.000001000.00000 145 D66 -0.02356 0.03524 0.000001000.00000 146 D67 -0.02461 0.03287 0.000001000.00000 147 D68 -0.01635 -0.01518 0.000001000.00000 148 D69 -0.10311 0.10054 0.000001000.00000 149 D70 0.07534 -0.05791 0.000001000.00000 150 D71 0.07674 -0.08647 0.000001000.00000 151 D72 -0.01002 0.02924 0.000001000.00000 152 D73 0.16843 -0.12921 0.000001000.00000 153 D74 -0.10351 0.05876 0.000001000.00000 154 D75 -0.19028 0.17447 0.000001000.00000 155 D76 -0.01182 0.01602 0.000001000.00000 156 D77 -0.04337 -0.00697 0.000001000.00000 157 D78 -0.03443 -0.02301 0.000001000.00000 158 D79 -0.14323 0.11600 0.000001000.00000 159 D80 -0.19970 0.11352 0.000001000.00000 160 D81 -0.19076 0.09749 0.000001000.00000 161 D82 0.03420 -0.02982 0.000001000.00000 162 D83 -0.02227 -0.03229 0.000001000.00000 163 D84 -0.01333 -0.04833 0.000001000.00000 164 D85 0.08871 -0.01835 0.000001000.00000 165 D86 0.08590 -0.01245 0.000001000.00000 166 D87 0.03510 0.01557 0.000001000.00000 167 D88 0.03228 0.02147 0.000001000.00000 168 D89 0.21150 -0.14556 0.000001000.00000 169 D90 0.20869 -0.13967 0.000001000.00000 170 D91 -0.04108 -0.05212 0.000001000.00000 171 D92 -0.04338 -0.04744 0.000001000.00000 172 D93 0.10637 0.00707 0.000001000.00000 173 D94 0.03396 0.06129 0.000001000.00000 174 D95 0.04053 0.04887 0.000001000.00000 RFO step: Lambda0=4.389208055D-05 Lambda=-1.52280525D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03184810 RMS(Int)= 0.00053454 Iteration 2 RMS(Cart)= 0.00066789 RMS(Int)= 0.00019866 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00019866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87819 0.00058 0.00000 -0.00531 -0.00535 2.87285 R2 2.84434 -0.01020 0.00000 -0.03425 -0.03422 2.81012 R3 2.13169 -0.00216 0.00000 -0.00537 -0.00537 2.12633 R4 2.12972 -0.00229 0.00000 -0.00626 -0.00626 2.12346 R5 2.80921 0.00244 0.00000 0.00708 0.00695 2.81616 R6 2.12516 0.00021 0.00000 -0.00094 -0.00067 2.12449 R7 2.12980 -0.00013 0.00000 -0.00160 -0.00160 2.12820 R8 2.63335 -0.00014 0.00000 0.00298 0.00308 2.63642 R9 2.08082 0.00081 0.00000 0.00211 0.00211 2.08293 R10 4.10020 0.00216 0.00000 -0.00002 -0.00032 4.09988 R11 2.62926 0.00631 0.00000 0.01226 0.01244 2.64170 R12 2.07448 0.00169 0.00000 0.00404 0.00404 2.07852 R13 2.62229 0.00599 0.00000 0.01708 0.01715 2.63944 R14 2.07576 0.00129 0.00000 0.00297 0.00297 2.07873 R15 2.08548 -0.00102 0.00000 -0.00274 -0.00274 2.08273 R16 4.10369 0.00251 0.00000 0.00031 0.00026 4.10395 R17 4.63423 -0.00034 0.00000 -0.01613 -0.01586 4.61837 R18 2.06430 0.00033 0.00000 0.00076 0.00076 2.06506 R19 2.65809 0.00448 0.00000 0.00864 0.00848 2.66657 R20 2.81266 0.00062 0.00000 -0.00025 -0.00034 2.81232 R21 2.06394 -0.00011 0.00000 0.00026 0.00026 2.06421 R22 2.81216 0.00015 0.00000 -0.00104 -0.00114 2.81102 R23 2.30683 0.00029 0.00000 -0.00021 -0.00021 2.30662 R24 2.66092 0.00086 0.00000 0.00258 0.00253 2.66345 R25 2.30175 0.00674 0.00000 0.00620 0.00620 2.30795 R26 2.65968 0.00316 0.00000 0.00637 0.00644 2.66611 A1 1.97857 0.00244 0.00000 0.00502 0.00482 1.98339 A2 1.90555 -0.00034 0.00000 0.00083 0.00089 1.90644 A3 1.91825 -0.00025 0.00000 -0.00019 -0.00010 1.91815 A4 1.88402 -0.00140 0.00000 -0.00724 -0.00703 1.87699 A5 1.92612 -0.00136 0.00000 -0.00401 -0.00410 1.92202 A6 1.84618 0.00079 0.00000 0.00558 0.00553 1.85171 A7 1.97625 0.00014 0.00000 0.00408 0.00405 1.98029 A8 1.93232 0.00009 0.00000 -0.00648 -0.00630 1.92603 A9 1.90676 -0.00009 0.00000 -0.00499 -0.00497 1.90179 A10 1.92407 -0.00003 0.00000 -0.00199 -0.00231 1.92176 A11 1.86593 0.00006 0.00000 0.00545 0.00549 1.87142 A12 1.85314 -0.00020 0.00000 0.00435 0.00445 1.85759 A13 2.08318 -0.00040 0.00000 -0.00015 -0.00002 2.08316 A14 2.02259 0.00122 0.00000 0.00257 0.00239 2.02499 A15 1.74447 -0.00179 0.00000 -0.00131 -0.00177 1.74270 A16 2.10097 -0.00083 0.00000 0.00365 0.00364 2.10460 A17 1.62219 0.00187 0.00000 0.00208 0.00216 1.62435 A18 1.71418 -0.00020 0.00000 -0.01561 -0.01535 1.69882 A19 2.06774 -0.00199 0.00000 -0.00911 -0.00917 2.05856 A20 2.10546 0.00067 0.00000 0.00380 0.00382 2.10928 A21 2.09647 0.00136 0.00000 0.00646 0.00647 2.10294 A22 2.06131 -0.00015 0.00000 0.00146 0.00135 2.06266 A23 2.10196 -0.00008 0.00000 -0.00026 -0.00026 2.10170 A24 2.10581 0.00025 0.00000 0.00090 0.00091 2.10672 A25 2.09829 -0.00022 0.00000 -0.00314 -0.00308 2.09522 A26 2.02308 -0.00021 0.00000 -0.00315 -0.00318 2.01990 A27 1.74644 0.00005 0.00000 -0.00591 -0.00642 1.74002 A28 2.09826 0.00032 0.00000 0.00426 0.00427 2.10253 A29 1.59507 0.00036 0.00000 0.01485 0.01499 1.61006 A30 1.70722 -0.00011 0.00000 -0.00366 -0.00350 1.70373 A31 1.80193 0.00100 0.00000 0.02585 0.02506 1.82699 A32 1.53460 -0.00051 0.00000 0.01612 0.01641 1.55102 A33 1.88713 -0.00013 0.00000 -0.00343 -0.00373 1.88341 A34 1.75402 0.00079 0.00000 -0.00541 -0.00565 1.74837 A35 2.20435 0.00103 0.00000 -0.00490 -0.00503 2.19932 A36 2.10046 -0.00023 0.00000 0.00065 0.00075 2.10121 A37 1.86552 -0.00082 0.00000 -0.00021 -0.00011 1.86540 A38 1.85981 -0.00038 0.00000 0.00606 0.00551 1.86532 A39 1.58793 0.00065 0.00000 -0.00538 -0.00492 1.58301 A40 1.70055 -0.00075 0.00000 0.02216 0.02202 1.72257 A41 2.20263 0.00002 0.00000 -0.00451 -0.00463 2.19800 A42 1.86551 0.00131 0.00000 0.00455 0.00450 1.87001 A43 2.11170 -0.00123 0.00000 -0.01026 -0.01028 2.10142 A44 2.35184 0.00010 0.00000 0.00193 0.00201 2.35385 A45 1.90719 -0.00136 0.00000 -0.00600 -0.00617 1.90101 A46 2.02415 0.00126 0.00000 0.00407 0.00415 2.02830 A47 1.62624 -0.00074 0.00000 -0.00740 -0.00824 1.61800 A48 1.46359 0.00112 0.00000 0.02600 0.02649 1.49009 A49 1.65864 -0.00097 0.00000 -0.04165 -0.04143 1.61721 A50 2.35822 -0.00055 0.00000 -0.00346 -0.00346 2.35476 A51 1.90769 -0.00088 0.00000 -0.00484 -0.00504 1.90264 A52 2.01718 0.00144 0.00000 0.00852 0.00860 2.02578 A53 1.87764 0.00176 0.00000 0.00768 0.00768 1.88532 D1 0.09489 -0.00013 0.00000 -0.02618 -0.02631 0.06859 D2 2.26592 0.00001 0.00000 -0.03079 -0.03123 2.23469 D3 -1.98245 -0.00023 0.00000 -0.03224 -0.03240 -2.01485 D4 2.19582 -0.00055 0.00000 -0.03151 -0.03147 2.16435 D5 -1.91634 -0.00041 0.00000 -0.03612 -0.03639 -1.95273 D6 0.11847 -0.00065 0.00000 -0.03756 -0.03756 0.08092 D7 -2.06968 0.00007 0.00000 -0.02444 -0.02437 -2.09405 D8 0.10134 0.00020 0.00000 -0.02905 -0.02929 0.07205 D9 2.13616 -0.00004 0.00000 -0.03049 -0.03046 2.10570 D10 0.49788 0.00012 0.00000 0.02395 0.02391 0.52179 D11 -3.01817 -0.00011 0.00000 0.01917 0.01929 -2.99888 D12 -1.20521 -0.00027 0.00000 0.01077 0.01086 -1.19435 D13 -1.61521 -0.00003 0.00000 0.02477 0.02465 -1.59056 D14 1.15192 -0.00026 0.00000 0.01998 0.02003 1.17196 D15 2.96488 -0.00043 0.00000 0.01158 0.01160 2.97648 D16 2.65816 0.00054 0.00000 0.02432 0.02416 2.68232 D17 -0.85789 0.00031 0.00000 0.01953 0.01954 -0.83835 D18 0.95507 0.00014 0.00000 0.01114 0.01111 0.96618 D19 -0.63797 -0.00066 0.00000 0.01473 0.01476 -0.62321 D20 2.91177 -0.00046 0.00000 -0.00155 -0.00168 2.91008 D21 1.09202 0.00037 0.00000 0.01637 0.01624 1.10827 D22 -2.81347 -0.00086 0.00000 0.02178 0.02185 -2.79162 D23 0.73626 -0.00067 0.00000 0.00550 0.00541 0.74167 D24 -1.08348 0.00017 0.00000 0.02341 0.02333 -1.06015 D25 1.46275 -0.00064 0.00000 0.01467 0.01476 1.47751 D26 -1.27070 -0.00045 0.00000 -0.00162 -0.00169 -1.27239 D27 -3.09044 0.00039 0.00000 0.01630 0.01624 -3.07421 D28 -1.34888 0.00014 0.00000 -0.04310 -0.04303 -1.39191 D29 0.85160 0.00037 0.00000 -0.04401 -0.04407 0.80753 D30 2.86663 0.00031 0.00000 -0.03622 -0.03633 2.83030 D31 0.60625 -0.00083 0.00000 -0.00505 -0.00517 0.60108 D32 -2.71102 -0.00044 0.00000 0.00299 0.00280 -2.70822 D33 -2.96208 -0.00055 0.00000 0.01167 0.01169 -2.95038 D34 0.00383 -0.00015 0.00000 0.01970 0.01966 0.02349 D35 -1.19401 0.00021 0.00000 -0.00473 -0.00438 -1.19839 D36 1.77190 0.00060 0.00000 0.00331 0.00358 1.77549 D37 2.89133 0.00082 0.00000 0.04815 0.04800 2.93933 D38 -1.16313 0.00171 0.00000 0.04840 0.04819 -1.11494 D39 0.78829 0.00110 0.00000 0.04473 0.04446 0.83275 D40 -1.28886 0.00056 0.00000 0.04828 0.04820 -1.24066 D41 0.93986 0.00145 0.00000 0.04853 0.04838 0.98825 D42 2.89128 0.00084 0.00000 0.04485 0.04465 2.93594 D43 0.82765 0.00006 0.00000 0.05012 0.05010 0.87775 D44 3.05637 0.00094 0.00000 0.05037 0.05029 3.10666 D45 -1.27540 0.00033 0.00000 0.04669 0.04656 -1.22884 D46 0.02132 -0.00005 0.00000 -0.00261 -0.00261 0.01871 D47 2.98441 0.00010 0.00000 0.01062 0.01054 2.99495 D48 -2.94553 -0.00037 0.00000 -0.01034 -0.01028 -2.95581 D49 0.01756 -0.00023 0.00000 0.00289 0.00287 0.02044 D50 -0.58398 -0.00028 0.00000 -0.01018 -0.01006 -0.59404 D51 2.94821 0.00008 0.00000 -0.00351 -0.00353 2.94468 D52 1.20498 -0.00004 0.00000 -0.00863 -0.00903 1.19595 D53 2.73653 -0.00039 0.00000 -0.02332 -0.02313 2.71340 D54 -0.01447 -0.00003 0.00000 -0.01665 -0.01660 -0.03107 D55 -1.75770 -0.00015 0.00000 -0.02177 -0.02210 -1.77980 D56 0.98140 -0.00018 0.00000 0.04405 0.04421 1.02561 D57 -3.06050 0.00000 0.00000 0.03866 0.03870 -3.02180 D58 -0.94100 -0.00122 0.00000 0.02959 0.02967 -0.91133 D59 -1.13122 -0.00004 0.00000 0.04477 0.04494 -1.08628 D60 1.11006 0.00013 0.00000 0.03938 0.03943 1.14949 D61 -3.05362 -0.00108 0.00000 0.03031 0.03040 -3.02322 D62 3.04418 -0.00042 0.00000 0.03827 0.03836 3.08255 D63 -0.99772 -0.00024 0.00000 0.03287 0.03285 -0.96487 D64 1.12179 -0.00145 0.00000 0.02380 0.02382 1.14561 D65 -0.22425 0.00092 0.00000 0.06651 0.06660 -0.15764 D66 -2.58136 0.00143 0.00000 0.07004 0.06997 -2.51138 D67 1.69053 -0.00014 0.00000 0.05702 0.05755 1.74808 D68 0.10618 0.00081 0.00000 -0.04752 -0.04753 0.05866 D69 -1.70676 0.00025 0.00000 -0.04316 -0.04326 -1.75002 D70 1.91043 0.00032 0.00000 -0.01886 -0.01907 1.89136 D71 1.87140 0.00052 0.00000 -0.03121 -0.03116 1.84024 D72 0.05847 -0.00004 0.00000 -0.02686 -0.02690 0.03156 D73 -2.60754 0.00003 0.00000 -0.00255 -0.00271 -2.61024 D74 -1.76901 0.00032 0.00000 -0.03985 -0.03952 -1.80853 D75 2.70124 -0.00023 0.00000 -0.03550 -0.03525 2.66598 D76 0.03523 -0.00016 0.00000 -0.01119 -0.01106 0.02417 D77 1.17891 -0.00040 0.00000 -0.01493 -0.01478 1.16413 D78 -1.97918 0.00012 0.00000 0.00292 0.00318 -1.97599 D79 -1.93229 -0.00108 0.00000 -0.06044 -0.06029 -1.99258 D80 -0.45777 -0.00021 0.00000 -0.03087 -0.03094 -0.48871 D81 2.66732 0.00030 0.00000 -0.01302 -0.01297 2.65435 D82 1.67245 -0.00135 0.00000 -0.05053 -0.05054 1.62191 D83 -3.13622 -0.00048 0.00000 -0.02096 -0.02118 3.12578 D84 -0.01113 0.00004 0.00000 -0.00311 -0.00322 -0.01434 D85 -1.26992 -0.00019 0.00000 0.04136 0.04112 -1.22880 D86 1.86902 -0.00006 0.00000 0.03824 0.03768 1.90670 D87 3.09557 0.00018 0.00000 0.02553 0.02565 3.12121 D88 -0.04868 0.00031 0.00000 0.02240 0.02220 -0.02647 D89 0.39957 -0.00012 0.00000 0.04670 0.04669 0.44626 D90 -2.74467 0.00001 0.00000 0.04358 0.04325 -2.70143 D91 0.04147 -0.00027 0.00000 -0.02415 -0.02409 0.01738 D92 -3.10222 -0.00017 0.00000 -0.02662 -0.02681 -3.12902 D93 -1.68007 0.00139 0.00000 0.04046 0.04097 -1.63910 D94 -0.01936 0.00015 0.00000 0.01701 0.01708 -0.00228 D95 3.10933 0.00054 0.00000 0.03088 0.03114 3.14047 Item Value Threshold Converged? Maximum Force 0.010195 0.000450 NO RMS Force 0.001454 0.000300 NO Maximum Displacement 0.141791 0.001800 NO RMS Displacement 0.031865 0.001200 NO Predicted change in Energy=-8.172294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167512 0.753306 -0.157387 2 6 0 -1.141440 -0.765162 -0.226111 3 6 0 0.188812 -1.351216 0.102224 4 6 0 1.347437 -0.679457 -0.288581 5 6 0 1.327466 0.718321 -0.283927 6 6 0 0.158843 1.359947 0.132599 7 1 0 0.206071 -2.437499 0.288289 8 1 0 -1.931773 -1.200553 0.444484 9 1 0 -1.398958 -1.088589 -1.273674 10 1 0 -1.519331 1.162992 -1.144537 11 1 0 -1.921202 1.088794 0.605548 12 1 0 2.291392 -1.223605 -0.439058 13 1 0 2.253035 1.289112 -0.449929 14 1 0 0.156368 2.444453 0.328926 15 6 0 0.375803 -0.713425 2.167475 16 1 0 1.229787 -1.386663 2.275357 17 6 0 0.423841 0.696755 2.183524 18 1 0 1.325212 1.306450 2.278339 19 6 0 -0.869552 1.173212 2.742864 20 6 0 -0.962705 -1.106135 2.686095 21 8 0 -1.538104 -2.167217 2.872185 22 8 0 -1.348578 2.267711 2.992846 23 8 0 -1.685630 0.058226 3.020948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520245 0.000000 3 C 2.517146 1.490246 0.000000 4 C 2.897410 2.491135 1.395135 0.000000 5 C 2.498430 2.880896 2.393456 1.397928 0.000000 6 C 1.487051 2.517041 2.711499 2.397774 1.396732 7 H 3.502369 2.208416 1.102238 2.173984 3.397670 8 H 2.182638 1.124229 2.153305 3.400315 3.851662 9 H 2.166158 1.126192 2.117329 2.946266 3.417296 10 H 1.125204 2.168890 3.285333 3.513636 3.007098 11 H 1.123687 2.176428 3.264835 3.822327 3.388549 12 H 3.993937 3.469849 2.174882 1.099906 2.173545 13 H 3.474595 3.973989 3.396648 2.172879 1.100016 14 H 2.202076 3.506280 3.802572 3.399820 2.174072 15 C 3.152475 2.834423 2.169563 2.641484 2.994149 16 H 4.030478 3.502331 2.409854 2.662285 3.315182 17 C 2.831160 3.223918 2.929375 2.976288 2.627797 18 H 3.528796 4.080223 3.618021 3.245520 2.628899 19 C 2.945600 3.556126 3.803401 4.187730 3.767662 20 C 3.403654 2.937542 2.839445 3.790450 4.170678 21 O 4.224346 3.423820 3.364637 4.531028 5.147705 22 O 3.500026 4.427518 4.880154 5.169339 4.505448 23 O 3.294450 3.393745 3.744198 4.549358 4.520694 6 7 8 9 10 6 C 0.000000 7 H 3.800930 0.000000 8 H 3.320257 2.474835 0.000000 9 H 3.224853 2.614460 1.802359 0.000000 10 H 2.118049 4.241879 2.877750 2.258492 0.000000 11 H 2.150300 4.130459 2.295030 2.923220 1.797165 12 H 3.398427 2.520147 4.314662 3.785961 4.551391 13 H 2.174856 4.315398 4.950861 4.434982 3.837855 14 H 1.102136 4.882374 4.202351 4.179684 2.573170 15 C 2.913188 2.555891 2.920770 3.889991 4.252281 16 H 3.644476 2.469958 3.658169 4.426598 5.074847 17 C 2.171714 3.669181 3.488976 4.296775 3.881918 18 H 2.442843 4.385195 4.500671 5.076821 4.452874 19 C 2.811752 4.496570 3.470681 4.639892 3.941345 20 C 3.722872 2.981282 2.443937 3.983767 4.486927 21 O 4.777641 3.129172 2.642564 4.286135 5.217730 22 O 3.358179 5.645402 4.343170 5.428673 4.285733 23 O 3.665941 4.156273 2.878069 4.454341 4.312706 11 12 13 14 15 11 H 0.000000 12 H 4.917759 0.000000 13 H 4.310269 2.513033 0.000000 14 H 2.496123 4.313094 2.517427 0.000000 15 C 3.311170 3.274718 3.792750 3.660684 0.000000 16 H 4.341070 2.919186 3.953984 4.429252 1.092784 17 C 2.853583 3.748796 3.260661 2.562327 1.411090 18 H 3.658526 3.836527 2.881771 2.541940 2.234629 19 C 2.383530 5.085364 4.467427 2.914731 2.332677 20 C 3.172556 4.513262 5.090466 4.406274 1.488218 21 O 3.985727 5.149736 6.111905 5.532350 2.504629 22 O 2.723406 6.100545 5.077595 3.064730 3.541455 23 O 2.636613 5.425076 5.392138 4.041536 2.360798 16 17 18 19 20 16 H 0.000000 17 C 2.235758 0.000000 18 H 2.694805 1.092331 0.000000 19 C 3.343464 1.487527 2.247336 0.000000 20 C 2.248205 2.329271 3.349835 2.281957 0.000000 21 O 2.937123 3.539183 4.540660 3.409128 1.221314 22 O 4.529593 2.502873 2.929794 1.220608 3.409668 23 O 3.338154 2.357725 3.342858 1.409436 1.410845 21 22 23 21 O 0.000000 22 O 4.440616 0.000000 23 O 2.235284 2.235222 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 0.893947 -0.690296 1.472796 2 6 0 1.031201 0.821902 1.398197 3 6 0 1.445845 1.314464 0.054215 4 6 0 2.339697 0.559060 -0.705254 5 6 0 2.265893 -0.833687 -0.610316 6 6 0 1.288728 -1.387399 0.219992 7 1 0 1.340628 2.398181 -0.117290 8 1 0 0.072352 1.317535 1.712598 9 1 0 1.817527 1.154693 2.132534 10 1 0 1.549226 -1.081574 2.299594 11 1 0 -0.158870 -0.965460 1.753034 12 1 0 2.969852 1.033570 -1.471765 13 1 0 2.852512 -1.470077 -1.289228 14 1 0 1.071980 -2.467434 0.184687 15 6 0 -0.266528 0.681003 -1.117752 16 1 0 0.101018 1.292665 -1.945374 17 6 0 -0.316298 -0.728860 -1.086362 18 1 0 0.031673 -1.400317 -1.874555 19 6 0 -1.472555 -1.107853 -0.230693 20 6 0 -1.373385 1.171844 -0.252458 21 8 0 -1.779335 2.272542 0.087064 22 8 0 -1.976901 -2.163575 0.117117 23 8 0 -2.077160 0.064427 0.266016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198799 0.8828635 0.6764175 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 470.6924688647 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 -0.015949 -0.000040 -0.010696 Ang= -2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502217252103E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001555048 0.000036313 0.000042952 2 6 0.000472215 -0.001680877 -0.000070918 3 6 0.000342124 0.000620043 0.000039642 4 6 -0.000683708 0.001427933 0.000282896 5 6 -0.001405153 -0.000179663 0.000130365 6 6 0.004264796 -0.000649399 0.000203249 7 1 -0.000053918 0.000140141 -0.000267931 8 1 0.000059646 0.000555668 -0.000027488 9 1 -0.000186099 -0.000454046 0.000011132 10 1 0.000026069 0.000100658 -0.000730190 11 1 -0.000728720 0.000327928 0.000062414 12 1 -0.000408296 0.000318195 -0.000097634 13 1 -0.000349856 -0.000241775 0.000370195 14 1 0.000308016 0.000202105 -0.000012793 15 6 -0.000140700 0.000501092 -0.000256891 16 1 -0.000002124 0.000185768 0.000061298 17 6 0.000315595 -0.000669695 0.000027594 18 1 0.000076260 0.000046668 -0.000198143 19 6 -0.000151609 -0.000705778 -0.000703664 20 6 -0.000846157 -0.000346886 0.000711681 21 8 0.000862676 0.001655201 0.000027672 22 8 0.000100937 -0.000351554 0.000250150 23 8 -0.000316947 -0.000838040 0.000144412 ------------------------------------------------------------------- Cartesian Forces: Max 0.004264796 RMS 0.000757958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229185 RMS 0.000387945 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 20 22 23 28 29 32 33 34 35 36 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05812 -0.00030 0.00290 0.00752 0.01132 Eigenvalues --- 0.01417 0.01786 0.01965 0.02191 0.02473 Eigenvalues --- 0.02819 0.02931 0.03199 0.03553 0.03610 Eigenvalues --- 0.04166 0.04385 0.04509 0.04930 0.05403 Eigenvalues --- 0.06469 0.06887 0.07113 0.07430 0.07916 Eigenvalues --- 0.08019 0.08853 0.09112 0.09289 0.09992 Eigenvalues --- 0.11176 0.12107 0.12426 0.13928 0.15734 Eigenvalues --- 0.16004 0.17604 0.19420 0.20086 0.24887 Eigenvalues --- 0.25791 0.26669 0.28203 0.31502 0.33584 Eigenvalues --- 0.35229 0.35645 0.35709 0.36140 0.36172 Eigenvalues --- 0.36199 0.36348 0.36461 0.36649 0.36786 Eigenvalues --- 0.38442 0.39849 0.44832 0.50998 0.52128 Eigenvalues --- 0.64481 0.89234 0.957781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D75 D53 D32 1 0.51588 0.46449 0.17835 0.17776 -0.17555 D89 D31 D19 D90 D50 1 -0.15170 -0.14995 0.14864 -0.14411 0.14315 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00463 0.00252 -0.00011 -0.05812 2 R2 0.02816 -0.01308 0.00068 -0.00030 3 R3 -0.01606 0.00162 -0.00044 0.00290 4 R4 -0.01396 0.00397 -0.00014 0.00752 5 R5 -0.00456 -0.00941 0.00013 0.01132 6 R6 -0.00787 0.00578 -0.00043 0.01417 7 R7 -0.01431 0.00189 0.00001 0.01786 8 R8 0.06620 -0.08827 0.00025 0.01965 9 R9 -0.00867 -0.00264 -0.00009 0.02191 10 R10 -0.25903 0.46449 0.00002 0.02473 11 R11 -0.04021 0.09194 0.00014 0.02819 12 R12 -0.00822 0.00319 -0.00012 0.02931 13 R13 0.06489 -0.08085 0.00007 0.03199 14 R14 -0.00824 0.00407 -0.00014 0.03553 15 R15 -0.00866 0.00026 0.00005 0.03610 16 R16 -0.31877 0.51588 -0.00016 0.04166 17 R17 0.21385 0.03183 -0.00017 0.04385 18 R18 -0.00551 -0.00235 -0.00010 0.04509 19 R19 0.00429 -0.08661 0.00002 0.04930 20 R20 0.01714 0.01878 0.00000 0.05403 21 R21 -0.00545 -0.00679 -0.00025 0.06469 22 R22 0.01592 0.01902 -0.00006 0.06887 23 R23 0.01526 0.00956 -0.00017 0.07113 24 R24 -0.00258 0.02135 0.00024 0.07430 25 R25 0.01508 0.00924 0.00009 0.07916 26 R26 0.00306 0.01759 0.00000 0.08019 27 A1 -0.00934 0.01336 -0.00014 0.08853 28 A2 -0.00143 -0.01233 -0.00008 0.09112 29 A3 -0.00039 0.00305 -0.00023 0.09289 30 A4 -0.00897 0.00276 0.00017 0.09992 31 A5 0.00867 -0.00222 0.00005 0.11176 32 A6 0.01276 -0.00615 0.00013 0.12107 33 A7 -0.03753 0.02944 0.00043 0.12426 34 A8 0.03726 -0.01890 -0.00013 0.13928 35 A9 -0.00503 -0.01009 0.00008 0.15734 36 A10 -0.02438 0.01152 -0.00005 0.16004 37 A11 0.03004 -0.02547 -0.00015 0.17604 38 A12 0.00194 0.01212 0.00103 0.19420 39 A13 -0.03621 0.03589 -0.00101 0.20086 40 A14 -0.00895 0.00211 -0.00004 0.24887 41 A15 0.05488 -0.04581 0.00067 0.25791 42 A16 -0.01958 0.01901 0.00116 0.26669 43 A17 0.10425 -0.07460 0.00232 0.28203 44 A18 0.00234 -0.02187 -0.00048 0.31502 45 A19 -0.02614 0.02274 0.00050 0.33584 46 A20 0.00940 0.00640 0.00063 0.35229 47 A21 0.01900 -0.03249 -0.00013 0.35645 48 A22 -0.02825 0.01617 0.00081 0.35709 49 A23 0.01646 -0.03100 -0.00029 0.36140 50 A24 0.01348 0.01017 -0.00004 0.36172 51 A25 -0.03773 0.03896 -0.00001 0.36199 52 A26 -0.01093 0.00744 0.00100 0.36348 53 A27 0.03737 -0.04456 -0.00011 0.36461 54 A28 -0.01473 0.01187 -0.00019 0.36649 55 A29 0.09032 -0.07722 0.00019 0.36786 56 A30 0.03609 -0.02888 -0.00041 0.38442 57 A31 -0.03538 0.06078 -0.00205 0.39849 58 A32 0.09263 -0.06687 0.00014 0.44832 59 A33 -0.00689 -0.00451 -0.00062 0.50998 60 A34 0.08610 -0.07013 0.00110 0.52128 61 A35 -0.05046 0.04285 -0.00170 0.64481 62 A36 -0.02216 0.00585 -0.00136 0.89234 63 A37 -0.01577 0.02287 -0.00137 0.95778 64 A38 0.02353 -0.02198 0.000001000.00000 65 A39 0.07027 -0.08906 0.000001000.00000 66 A40 0.07441 -0.04272 0.000001000.00000 67 A41 -0.05425 0.05191 0.000001000.00000 68 A42 -0.00295 0.01302 0.000001000.00000 69 A43 -0.02778 0.01421 0.000001000.00000 70 A44 -0.03024 0.01106 0.000001000.00000 71 A45 0.01886 -0.01193 0.000001000.00000 72 A46 0.01138 0.00090 0.000001000.00000 73 A47 -0.09277 0.05001 0.000001000.00000 74 A48 0.02423 -0.04151 0.000001000.00000 75 A49 0.07650 0.00413 0.000001000.00000 76 A50 -0.03063 0.01198 0.000001000.00000 77 A51 0.02435 -0.01742 0.000001000.00000 78 A52 0.00627 0.00545 0.000001000.00000 79 A53 -0.02377 -0.00634 0.000001000.00000 80 D1 0.00559 -0.00978 0.000001000.00000 81 D2 -0.02551 0.01260 0.000001000.00000 82 D3 -0.00492 0.01058 0.000001000.00000 83 D4 -0.01298 -0.00622 0.000001000.00000 84 D5 -0.04409 0.01616 0.000001000.00000 85 D6 -0.02349 0.01414 0.000001000.00000 86 D7 0.00133 -0.01897 0.000001000.00000 87 D8 -0.02977 0.00340 0.000001000.00000 88 D9 -0.00917 0.00139 0.000001000.00000 89 D10 0.13790 -0.12991 0.000001000.00000 90 D11 -0.04034 0.03348 0.000001000.00000 91 D12 0.01793 -0.02138 0.000001000.00000 92 D13 0.15190 -0.12474 0.000001000.00000 93 D14 -0.02634 0.03866 0.000001000.00000 94 D15 0.03193 -0.01620 0.000001000.00000 95 D16 0.13721 -0.11781 0.000001000.00000 96 D17 -0.04102 0.04559 0.000001000.00000 97 D18 0.01725 -0.00927 0.000001000.00000 98 D19 -0.17878 0.14864 0.000001000.00000 99 D20 -0.00300 -0.00645 0.000001000.00000 100 D21 -0.03283 0.04295 0.000001000.00000 101 D22 -0.18125 0.14288 0.000001000.00000 102 D23 -0.00547 -0.01222 0.000001000.00000 103 D24 -0.03530 0.03718 0.000001000.00000 104 D25 -0.18754 0.13664 0.000001000.00000 105 D26 -0.01176 -0.01845 0.000001000.00000 106 D27 -0.04159 0.03095 0.000001000.00000 107 D28 0.03423 -0.01265 0.000001000.00000 108 D29 -0.00488 0.01997 0.000001000.00000 109 D30 0.01928 0.00243 0.000001000.00000 110 D31 0.21467 -0.14995 0.000001000.00000 111 D32 0.23164 -0.17555 0.000001000.00000 112 D33 0.03289 0.00876 0.000001000.00000 113 D34 0.04987 -0.01684 0.000001000.00000 114 D35 0.09611 -0.05936 0.000001000.00000 115 D36 0.11309 -0.08496 0.000001000.00000 116 D37 0.02272 -0.01936 0.000001000.00000 117 D38 0.00336 -0.00061 0.000001000.00000 118 D39 0.01987 -0.00629 0.000001000.00000 119 D40 0.01881 -0.00738 0.000001000.00000 120 D41 -0.00054 0.01136 0.000001000.00000 121 D42 0.01597 0.00568 0.000001000.00000 122 D43 0.01833 -0.00481 0.000001000.00000 123 D44 -0.00102 0.01394 0.000001000.00000 124 D45 0.01548 0.00826 0.000001000.00000 125 D46 -0.05651 -0.00135 0.000001000.00000 126 D47 -0.04387 -0.03181 0.000001000.00000 127 D48 -0.07248 0.02028 0.000001000.00000 128 D49 -0.05984 -0.01018 0.000001000.00000 129 D50 -0.11417 0.14315 0.000001000.00000 130 D51 0.07207 -0.02746 0.000001000.00000 131 D52 -0.02260 0.05128 0.000001000.00000 132 D53 -0.12712 0.17776 0.000001000.00000 133 D54 0.05912 0.00715 0.000001000.00000 134 D55 -0.03556 0.08589 0.000001000.00000 135 D56 0.00634 0.00392 0.000001000.00000 136 D57 -0.01827 0.01898 0.000001000.00000 137 D58 -0.02560 0.01238 0.000001000.00000 138 D59 0.01934 -0.01219 0.000001000.00000 139 D60 -0.00527 0.00287 0.000001000.00000 140 D61 -0.01260 -0.00373 0.000001000.00000 141 D62 0.01349 -0.00671 0.000001000.00000 142 D63 -0.01112 0.00835 0.000001000.00000 143 D64 -0.01845 0.00175 0.000001000.00000 144 D65 -0.04967 0.04375 0.000001000.00000 145 D66 -0.02484 0.03451 0.000001000.00000 146 D67 -0.02627 0.02983 0.000001000.00000 147 D68 -0.01540 -0.00390 0.000001000.00000 148 D69 -0.10153 0.10705 0.000001000.00000 149 D70 0.07613 -0.05535 0.000001000.00000 150 D71 0.07751 -0.07557 0.000001000.00000 151 D72 -0.00862 0.03538 0.000001000.00000 152 D73 0.16905 -0.12702 0.000001000.00000 153 D74 -0.10307 0.06740 0.000001000.00000 154 D75 -0.18920 0.17835 0.000001000.00000 155 D76 -0.01153 0.01595 0.000001000.00000 156 D77 -0.04239 -0.00972 0.000001000.00000 157 D78 -0.03526 -0.02125 0.000001000.00000 158 D79 -0.14111 0.11931 0.000001000.00000 159 D80 -0.19871 0.11026 0.000001000.00000 160 D81 -0.19158 0.09873 0.000001000.00000 161 D82 0.03727 -0.02651 0.000001000.00000 162 D83 -0.02033 -0.03555 0.000001000.00000 163 D84 -0.01319 -0.04709 0.000001000.00000 164 D85 0.08736 -0.02386 0.000001000.00000 165 D86 0.08543 -0.01626 0.000001000.00000 166 D87 0.03383 0.01288 0.000001000.00000 167 D88 0.03190 0.02047 0.000001000.00000 168 D89 0.20934 -0.15170 0.000001000.00000 169 D90 0.20741 -0.14411 0.000001000.00000 170 D91 -0.04035 -0.05034 0.000001000.00000 171 D92 -0.04205 -0.04429 0.000001000.00000 172 D93 0.10345 0.00646 0.000001000.00000 173 D94 0.03346 0.05969 0.000001000.00000 174 D95 0.03912 0.05059 0.000001000.00000 RFO step: Lambda0=2.179657896D-07 Lambda=-9.08537833D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10523050 RMS(Int)= 0.00516668 Iteration 2 RMS(Cart)= 0.00658227 RMS(Int)= 0.00212443 Iteration 3 RMS(Cart)= 0.00001409 RMS(Int)= 0.00212440 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00212440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87285 0.00068 0.00000 0.01687 0.01686 2.88970 R2 2.81012 0.00203 0.00000 0.02360 0.02472 2.83484 R3 2.12633 0.00067 0.00000 0.00722 0.00722 2.13355 R4 2.12346 0.00063 0.00000 0.00598 0.00598 2.12944 R5 2.81616 -0.00071 0.00000 -0.00356 -0.00453 2.81163 R6 2.12449 -0.00014 0.00000 -0.00089 0.00160 2.12608 R7 2.12820 0.00016 0.00000 0.00107 0.00107 2.12927 R8 2.63642 -0.00049 0.00000 -0.00925 -0.00845 2.62797 R9 2.08293 -0.00018 0.00000 -0.00146 -0.00146 2.08147 R10 4.09988 -0.00020 0.00000 0.01307 0.00990 4.10978 R11 2.64170 -0.00125 0.00000 -0.00942 -0.00749 2.63421 R12 2.07852 -0.00049 0.00000 -0.00482 -0.00482 2.07370 R13 2.63944 -0.00223 0.00000 -0.02360 -0.02256 2.61688 R14 2.07873 -0.00048 0.00000 -0.00434 -0.00434 2.07439 R15 2.08273 0.00020 0.00000 0.00128 0.00128 2.08401 R16 4.10395 -0.00024 0.00000 0.01431 0.01382 4.11776 R17 4.61837 0.00048 0.00000 0.03127 0.03332 4.65169 R18 2.06506 -0.00011 0.00000 -0.00126 -0.00126 2.06381 R19 2.66657 -0.00126 0.00000 -0.00895 -0.01140 2.65517 R20 2.81232 0.00010 0.00000 0.00041 -0.00062 2.81170 R21 2.06421 0.00007 0.00000 0.00192 0.00192 2.06613 R22 2.81102 0.00004 0.00000 0.00536 0.00413 2.81515 R23 2.30662 -0.00030 0.00000 -0.00060 -0.00060 2.30602 R24 2.66345 0.00007 0.00000 0.00159 0.00145 2.66490 R25 2.30795 -0.00184 0.00000 -0.00709 -0.00709 2.30086 R26 2.66611 -0.00096 0.00000 -0.00971 -0.00853 2.65758 A1 1.98339 -0.00066 0.00000 -0.01110 -0.01263 1.97077 A2 1.90644 0.00017 0.00000 0.00366 0.00469 1.91113 A3 1.91815 0.00017 0.00000 0.00459 0.00450 1.92265 A4 1.87699 0.00017 0.00000 -0.00056 0.00050 1.87748 A5 1.92202 0.00032 0.00000 0.00729 0.00722 1.92924 A6 1.85171 -0.00015 0.00000 -0.00357 -0.00382 1.84788 A7 1.98029 -0.00015 0.00000 0.00568 0.00520 1.98550 A8 1.92603 -0.00003 0.00000 -0.01205 -0.01162 1.91440 A9 1.90179 0.00013 0.00000 0.01014 0.01097 1.91276 A10 1.92176 0.00009 0.00000 -0.00108 -0.00305 1.91871 A11 1.87142 -0.00004 0.00000 -0.00422 -0.00415 1.86726 A12 1.85759 0.00003 0.00000 0.00178 0.00301 1.86060 A13 2.08316 0.00000 0.00000 0.00800 0.00894 2.09211 A14 2.02499 -0.00029 0.00000 -0.00880 -0.00948 2.01551 A15 1.74270 0.00040 0.00000 0.02266 0.01831 1.76101 A16 2.10460 0.00026 0.00000 0.01193 0.01179 2.11639 A17 1.62435 -0.00029 0.00000 -0.03324 -0.03260 1.59175 A18 1.69882 -0.00002 0.00000 -0.01592 -0.01353 1.68529 A19 2.05856 0.00051 0.00000 0.00768 0.00657 2.06513 A20 2.10928 -0.00015 0.00000 -0.00108 -0.00052 2.10876 A21 2.10294 -0.00037 0.00000 -0.00608 -0.00574 2.09721 A22 2.06266 0.00019 0.00000 0.00509 0.00419 2.06685 A23 2.10170 -0.00007 0.00000 -0.00185 -0.00169 2.10001 A24 2.10672 -0.00013 0.00000 -0.00039 0.00002 2.10674 A25 2.09522 0.00006 0.00000 -0.00194 -0.00122 2.09400 A26 2.01990 -0.00005 0.00000 0.01261 0.01209 2.03199 A27 1.74002 -0.00007 0.00000 -0.03021 -0.03384 1.70618 A28 2.10253 -0.00003 0.00000 -0.00951 -0.00925 2.09329 A29 1.61006 0.00000 0.00000 0.02942 0.02909 1.63915 A30 1.70373 0.00011 0.00000 -0.00400 -0.00101 1.70272 A31 1.82699 0.00000 0.00000 0.04529 0.03676 1.86374 A32 1.55102 0.00019 0.00000 0.03845 0.04206 1.59308 A33 1.88341 -0.00010 0.00000 -0.01023 -0.01546 1.86795 A34 1.74837 0.00001 0.00000 -0.04130 -0.04241 1.70596 A35 2.19932 -0.00033 0.00000 -0.01521 -0.01591 2.18342 A36 2.10121 0.00005 0.00000 0.01036 0.01147 2.11268 A37 1.86540 0.00022 0.00000 0.00858 0.00940 1.87481 A38 1.86532 0.00024 0.00000 0.01967 0.01267 1.87799 A39 1.58301 -0.00035 0.00000 -0.04783 -0.04305 1.53997 A40 1.72257 0.00027 0.00000 0.07521 0.07557 1.79814 A41 2.19800 -0.00005 0.00000 -0.00087 -0.00158 2.19642 A42 1.87001 -0.00036 0.00000 -0.01185 -0.01165 1.85836 A43 2.10142 0.00038 0.00000 -0.00567 -0.00529 2.09613 A44 2.35385 -0.00003 0.00000 -0.00100 -0.00013 2.35372 A45 1.90101 0.00041 0.00000 0.01009 0.00836 1.90937 A46 2.02830 -0.00038 0.00000 -0.00909 -0.00825 2.02006 A47 1.61800 -0.00010 0.00000 -0.01226 -0.01965 1.59836 A48 1.49009 0.00003 0.00000 0.12663 0.13021 1.62029 A49 1.61721 0.00015 0.00000 -0.15409 -0.15145 1.46576 A50 2.35476 -0.00001 0.00000 -0.00109 -0.00199 2.35277 A51 1.90264 0.00030 0.00000 0.00220 0.00035 1.90300 A52 2.02578 -0.00029 0.00000 -0.00111 0.00163 2.02741 A53 1.88532 -0.00057 0.00000 -0.00726 -0.00690 1.87842 D1 0.06859 -0.00008 0.00000 -0.07421 -0.07447 -0.00588 D2 2.23469 -0.00011 0.00000 -0.08076 -0.08363 2.15106 D3 -2.01485 -0.00002 0.00000 -0.07952 -0.08026 -2.09511 D4 2.16435 -0.00017 0.00000 -0.07962 -0.07881 2.08554 D5 -1.95273 -0.00020 0.00000 -0.08617 -0.08797 -2.04071 D6 0.08092 -0.00011 0.00000 -0.08492 -0.08460 -0.00369 D7 -2.09405 -0.00015 0.00000 -0.07922 -0.07815 -2.17220 D8 0.07205 -0.00018 0.00000 -0.08577 -0.08731 -0.01526 D9 2.10570 -0.00009 0.00000 -0.08453 -0.08395 2.02176 D10 0.52179 0.00012 0.00000 0.04605 0.04611 0.56790 D11 -2.99888 0.00007 0.00000 0.04728 0.04872 -2.95016 D12 -1.19435 0.00015 0.00000 0.03015 0.03264 -1.16171 D13 -1.59056 0.00020 0.00000 0.04885 0.04780 -1.54276 D14 1.17196 0.00014 0.00000 0.05007 0.05041 1.22236 D15 2.97648 0.00022 0.00000 0.03295 0.03433 3.01081 D16 2.68232 0.00010 0.00000 0.04958 0.04828 2.73060 D17 -0.83835 0.00005 0.00000 0.05080 0.05089 -0.78746 D18 0.96618 0.00013 0.00000 0.03368 0.03481 1.00099 D19 -0.62321 0.00022 0.00000 0.06399 0.06456 -0.55865 D20 2.91008 0.00022 0.00000 0.03191 0.03093 2.94102 D21 1.10827 0.00011 0.00000 0.04052 0.03948 1.14775 D22 -2.79162 0.00031 0.00000 0.07649 0.07838 -2.71325 D23 0.74167 0.00031 0.00000 0.04441 0.04475 0.78642 D24 -1.06015 0.00020 0.00000 0.05302 0.05330 -1.00685 D25 1.47751 0.00025 0.00000 0.07728 0.07867 1.55618 D26 -1.27239 0.00025 0.00000 0.04519 0.04504 -1.22735 D27 -3.07421 0.00015 0.00000 0.05381 0.05359 -3.02061 D28 -1.39191 -0.00006 0.00000 -0.14114 -0.13807 -1.52997 D29 0.80753 -0.00022 0.00000 -0.14330 -0.14188 0.66566 D30 2.83030 -0.00021 0.00000 -0.14785 -0.14666 2.68364 D31 0.60108 0.00033 0.00000 -0.00827 -0.00876 0.59232 D32 -2.70822 0.00021 0.00000 -0.00533 -0.00720 -2.71542 D33 -2.95038 0.00020 0.00000 0.02055 0.02198 -2.92840 D34 0.02349 0.00009 0.00000 0.02349 0.02355 0.04704 D35 -1.19839 0.00004 0.00000 -0.01648 -0.01228 -1.21067 D36 1.77549 -0.00007 0.00000 -0.01355 -0.01071 1.76477 D37 2.93933 -0.00015 0.00000 0.15200 0.15096 3.09030 D38 -1.11494 -0.00046 0.00000 0.14846 0.14682 -0.96813 D39 0.83275 -0.00025 0.00000 0.13732 0.13561 0.96836 D40 -1.24066 -0.00015 0.00000 0.15620 0.15528 -1.08538 D41 0.98825 -0.00045 0.00000 0.15267 0.15113 1.13938 D42 2.93594 -0.00024 0.00000 0.14152 0.13993 3.07587 D43 0.87775 0.00006 0.00000 0.16000 0.16023 1.03798 D44 3.10666 -0.00024 0.00000 0.15646 0.15608 -3.02044 D45 -1.22884 -0.00003 0.00000 0.14532 0.14488 -1.08396 D46 0.01871 -0.00008 0.00000 -0.02287 -0.02307 -0.00437 D47 2.99495 -0.00020 0.00000 -0.00359 -0.00499 2.98996 D48 -2.95581 0.00002 0.00000 -0.02629 -0.02514 -2.98095 D49 0.02044 -0.00011 0.00000 -0.00701 -0.00706 0.01338 D50 -0.59404 -0.00004 0.00000 0.00411 0.00430 -0.58974 D51 2.94468 0.00002 0.00000 -0.00207 -0.00312 2.94156 D52 1.19595 -0.00011 0.00000 -0.01380 -0.01795 1.17800 D53 2.71340 0.00008 0.00000 -0.01508 -0.01369 2.69971 D54 -0.03107 0.00013 0.00000 -0.02126 -0.02111 -0.05218 D55 -1.77980 0.00001 0.00000 -0.03299 -0.03593 -1.81574 D56 1.02561 0.00025 0.00000 0.16117 0.16232 1.18793 D57 -3.02180 0.00012 0.00000 0.14632 0.14695 -2.87486 D58 -0.91133 0.00048 0.00000 0.13963 0.13997 -0.77136 D59 -1.08628 0.00020 0.00000 0.16108 0.16266 -0.92362 D60 1.14949 0.00007 0.00000 0.14623 0.14729 1.29678 D61 -3.02322 0.00042 0.00000 0.13955 0.14031 -2.88291 D62 3.08255 0.00022 0.00000 0.16597 0.16676 -3.03388 D63 -0.96487 0.00009 0.00000 0.15111 0.15139 -0.81347 D64 1.14561 0.00044 0.00000 0.14443 0.14441 1.29002 D65 -0.15764 -0.00004 0.00000 0.20861 0.20922 0.05157 D66 -2.51138 -0.00003 0.00000 0.21063 0.20666 -2.30473 D67 1.74808 0.00027 0.00000 0.19981 0.20546 1.95354 D68 0.05866 -0.00027 0.00000 -0.18251 -0.18208 -0.12343 D69 -1.75002 0.00002 0.00000 -0.13468 -0.13464 -1.88466 D70 1.89136 -0.00002 0.00000 -0.09516 -0.09663 1.79472 D71 1.84024 -0.00025 0.00000 -0.14714 -0.14670 1.69354 D72 0.03156 0.00003 0.00000 -0.09931 -0.09925 -0.06769 D73 -2.61024 0.00000 0.00000 -0.05979 -0.06124 -2.67149 D74 -1.80853 -0.00033 0.00000 -0.13526 -0.13195 -1.94048 D75 2.66598 -0.00004 0.00000 -0.08743 -0.08450 2.58148 D76 0.02417 -0.00007 0.00000 -0.04791 -0.04650 -0.02232 D77 1.16413 0.00021 0.00000 0.03979 0.04245 1.20658 D78 -1.97599 0.00012 0.00000 0.04060 0.04531 -1.93069 D79 -1.99258 0.00001 0.00000 -0.14974 -0.14804 -2.14062 D80 -0.48871 -0.00004 0.00000 0.01691 0.01617 -0.47254 D81 2.65435 -0.00013 0.00000 0.01772 0.01903 2.67338 D82 1.62191 0.00022 0.00000 -0.15191 -0.15253 1.46938 D83 3.12578 0.00017 0.00000 0.01474 0.01168 3.13747 D84 -0.01434 0.00008 0.00000 0.01555 0.01454 0.00020 D85 -1.22880 0.00004 0.00000 0.11343 0.10881 -1.11999 D86 1.90670 0.00029 0.00000 0.11227 0.10465 2.01135 D87 3.12121 -0.00022 0.00000 0.06628 0.06829 -3.09368 D88 -0.02647 0.00003 0.00000 0.06512 0.06413 0.03766 D89 0.44626 -0.00012 0.00000 0.10138 0.10223 0.54849 D90 -2.70143 0.00013 0.00000 0.10022 0.09807 -2.60335 D91 0.01738 0.00001 0.00000 -0.05502 -0.05492 -0.03753 D92 -3.12902 0.00022 0.00000 -0.05592 -0.05817 3.09599 D93 -1.63910 -0.00003 0.00000 0.09176 0.09877 -1.54033 D94 -0.00228 -0.00006 0.00000 0.02522 0.02569 0.02341 D95 3.14047 -0.00013 0.00000 0.02586 0.02795 -3.11477 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.467688 0.001800 NO RMS Displacement 0.105717 0.001200 NO Predicted change in Energy=-9.315276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127237 0.839747 -0.206448 2 6 0 -1.181601 -0.688374 -0.191049 3 6 0 0.124378 -1.331630 0.116094 4 6 0 1.308203 -0.720442 -0.282590 5 6 0 1.364662 0.672372 -0.286648 6 6 0 0.238497 1.378799 0.101117 7 1 0 0.082216 -2.411445 0.329272 8 1 0 -1.960928 -1.032525 0.543800 9 1 0 -1.504292 -1.065190 -1.202714 10 1 0 -1.420143 1.216985 -1.229479 11 1 0 -1.889252 1.262677 0.507874 12 1 0 2.220983 -1.309697 -0.436877 13 1 0 2.318834 1.187843 -0.456439 14 1 0 0.307023 2.463136 0.290098 15 6 0 0.428494 -0.684570 2.170014 16 1 0 1.350461 -1.265500 2.242280 17 6 0 0.355234 0.718570 2.174429 18 1 0 1.196878 1.403231 2.309643 19 6 0 -0.987844 1.069831 2.714796 20 6 0 -0.848846 -1.199041 2.733518 21 8 0 -1.306960 -2.306221 2.949703 22 8 0 -1.596068 2.111620 2.898789 23 8 0 -1.673407 -0.110419 3.069318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529165 0.000000 3 C 2.526945 1.487850 0.000000 4 C 2.893330 2.491693 1.390662 0.000000 5 C 2.498801 2.888637 2.390926 1.393964 0.000000 6 C 1.500134 2.524925 2.712872 2.387115 1.384792 7 H 3.509989 2.199305 1.101464 2.176444 3.396167 8 H 2.182502 1.125075 2.149627 3.386375 3.828298 9 H 2.182545 1.126759 2.112537 2.979196 3.476952 10 H 1.129024 2.183032 3.269794 3.477657 2.990096 11 H 1.126851 2.189946 3.307359 3.844648 3.401130 12 H 3.985446 3.467571 2.168412 1.097357 2.164359 13 H 3.472617 3.980410 3.389864 2.166368 1.097717 14 H 2.222397 3.518454 3.803141 3.386075 2.158257 15 C 3.223571 2.857804 2.174801 2.605847 2.958528 16 H 4.070298 3.558863 2.455264 2.583378 3.186068 17 C 2.807308 3.152275 2.914336 3.002640 2.660447 18 H 3.471273 4.035522 3.666248 3.352917 2.702413 19 C 2.933605 3.401876 3.709084 4.178664 3.834179 20 C 3.588531 2.987407 2.795649 3.738827 4.186073 21 O 4.459900 3.535176 3.320827 4.449887 5.146217 22 O 3.388209 4.190328 4.749663 5.155244 4.580870 23 O 3.454238 3.347521 3.666731 4.527407 4.594032 6 7 8 9 10 6 C 0.000000 7 H 3.800320 0.000000 8 H 3.293619 2.474243 0.000000 9 H 3.272671 2.583871 1.805518 0.000000 10 H 2.132547 4.225197 2.915007 2.283883 0.000000 11 H 2.169390 4.173459 2.296602 2.914322 1.800151 12 H 3.383445 2.524907 4.304292 3.811031 4.502237 13 H 2.162206 4.309835 4.924112 4.499930 3.818166 14 H 1.102812 4.879919 4.174639 4.237739 2.616316 15 C 2.928127 2.547615 2.911183 3.905871 4.311603 16 H 3.579576 2.565392 3.728862 4.478585 5.088427 17 C 2.179025 3.643643 3.330149 4.247909 3.871300 18 H 2.407629 4.440281 4.361519 5.072088 4.405550 19 C 2.903566 4.353738 3.174905 4.491316 3.970622 20 C 3.841499 2.849070 2.461569 3.992675 4.676420 21 O 4.907368 2.967751 2.799704 4.338395 5.467298 22 O 3.424854 5.466002 3.945219 5.188726 4.227756 23 O 3.831888 3.985573 2.703921 4.380690 4.506195 11 12 13 14 15 11 H 0.000000 12 H 4.940009 0.000000 13 H 4.317811 2.499533 0.000000 14 H 2.512399 4.292552 2.496212 0.000000 15 C 3.453466 3.224853 3.738659 3.668363 0.000000 16 H 4.460447 2.817383 3.773556 4.336186 1.092120 17 C 2.848013 3.796552 3.316234 2.568372 1.405058 18 H 3.576357 3.994013 2.992723 2.448225 2.229085 19 C 2.391701 5.088396 4.583098 3.081743 2.319639 20 C 3.477930 4.414465 5.089915 4.551689 1.487890 21 O 4.363328 4.990828 6.079200 5.694314 2.499895 22 O 2.554044 6.115714 5.238070 3.248166 3.528264 23 O 2.914271 5.375681 5.482192 4.274266 2.357199 16 17 18 19 20 16 H 0.000000 17 C 2.220724 0.000000 18 H 2.673995 1.093347 0.000000 19 C 3.338370 1.489712 2.246846 0.000000 20 C 2.254481 2.332300 3.337135 2.273203 0.000000 21 O 2.940312 3.537415 4.520942 3.399227 1.217560 22 O 4.529678 2.504569 2.940995 1.220293 3.397960 23 O 3.340956 2.367157 3.332683 1.410202 1.406329 21 22 23 21 O 0.000000 22 O 4.427584 0.000000 23 O 2.229381 2.229914 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047346 -0.891511 1.357922 2 6 0 0.908000 0.624009 1.506673 3 6 0 1.258441 1.381974 0.275260 4 6 0 2.236888 0.893468 -0.583778 5 6 0 2.358769 -0.487400 -0.730348 6 6 0 1.503863 -1.304669 -0.010031 7 1 0 0.983724 2.448613 0.281100 8 1 0 -0.139536 0.878524 1.828674 9 1 0 1.593378 0.988094 2.323549 10 1 0 1.806218 -1.274909 2.100763 11 1 0 0.075771 -1.398450 1.620310 12 1 0 2.790814 1.569385 -1.247474 13 1 0 3.018252 -0.906817 -1.501163 14 1 0 1.445492 -2.381100 -0.242595 15 6 0 -0.317179 0.726969 -1.073129 16 1 0 0.046630 1.391085 -1.860097 17 6 0 -0.267166 -0.676624 -1.113284 18 1 0 0.083764 -1.280999 -1.954109 19 6 0 -1.385634 -1.163884 -0.258388 20 6 0 -1.478468 1.107165 -0.224203 21 8 0 -1.966717 2.161595 0.139449 22 8 0 -1.782773 -2.261953 0.096067 23 8 0 -2.112220 -0.060943 0.235843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240341 0.8772864 0.6737379 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 470.4273579868 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997894 -0.048302 -0.000709 -0.043286 Ang= -7.44 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) = -0.494099802399E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-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 0.005296456 -0.000884131 0.000151336 2 6 -0.001735096 0.005186278 0.000820342 3 6 -0.000419008 -0.000881868 0.000260705 4 6 0.000855755 -0.005250414 -0.001363981 5 6 0.004164789 0.001434800 -0.003400726 6 6 -0.014604943 0.002830396 -0.000022155 7 1 0.000909023 -0.000983797 -0.000850485 8 1 0.000189805 0.000335433 -0.000547287 9 1 -0.000299633 0.001219716 0.000580463 10 1 0.001439763 -0.001452832 0.002001550 11 1 0.002082020 -0.000959103 -0.001487553 12 1 0.001508552 -0.001252494 0.000042234 13 1 0.001845524 0.000534578 0.000563677 14 1 -0.001854605 -0.000442135 -0.000294302 15 6 0.001540293 -0.001741691 0.001886493 16 1 -0.000498364 -0.001761145 -0.000424191 17 6 0.000120374 0.001565126 0.004351729 18 1 -0.000428688 0.000305628 -0.001203552 19 6 -0.000943559 0.002931447 -0.000242525 20 6 0.002863926 0.002650964 -0.001716812 21 8 -0.002076154 -0.006595062 0.001426578 22 8 0.000239484 0.001224081 0.001131156 23 8 -0.000195715 0.001986226 -0.001662695 ------------------------------------------------------------------- Cartesian Forces: Max 0.014604943 RMS 0.002685938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007679899 RMS 0.001422404 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 14 15 18 19 25 26 27 30 31 32 33 37 38 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 --- -0.05883 0.00152 0.00235 0.00763 0.01119 Eigenvalues --- 0.01399 0.01758 0.01900 0.02148 0.02405 Eigenvalues --- 0.02835 0.02894 0.03207 0.03511 0.03627 Eigenvalues --- 0.04107 0.04329 0.04567 0.04916 0.05378 Eigenvalues --- 0.06507 0.06871 0.07149 0.07416 0.07932 Eigenvalues --- 0.08101 0.08847 0.09047 0.09232 0.09960 Eigenvalues --- 0.11203 0.12308 0.12371 0.14001 0.15776 Eigenvalues --- 0.16030 0.17582 0.19460 0.20117 0.24881 Eigenvalues --- 0.25823 0.27028 0.28380 0.31525 0.33539 Eigenvalues --- 0.35237 0.35644 0.35735 0.36142 0.36172 Eigenvalues --- 0.36199 0.36365 0.36478 0.36650 0.36792 Eigenvalues --- 0.38386 0.39838 0.44808 0.50968 0.52341 Eigenvalues --- 0.64548 0.89272 0.958671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D75 D53 D32 1 0.51773 0.46813 0.17392 0.17175 -0.16472 D31 D50 D10 D89 D90 1 -0.15024 0.14488 -0.14238 -0.13923 -0.13881 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00188 0.00235 0.00182 -0.05883 2 R2 0.02235 -0.01087 -0.00067 0.00152 3 R3 -0.01689 0.00140 -0.00096 0.00235 4 R4 -0.01471 0.00340 -0.00108 0.00763 5 R5 0.00037 -0.01216 0.00034 0.01119 6 R6 -0.01034 0.00650 -0.00123 0.01399 7 R7 -0.01470 0.00209 0.00015 0.01758 8 R8 0.06646 -0.08581 -0.00123 0.01900 9 R9 -0.00873 -0.00248 -0.00029 0.02148 10 R10 -0.26120 0.46813 -0.00007 0.02405 11 R11 -0.04008 0.09338 0.00010 0.02835 12 R12 -0.00800 0.00336 -0.00032 0.02894 13 R13 0.06761 -0.08396 0.00041 0.03207 14 R14 -0.00805 0.00410 0.00049 0.03511 15 R15 -0.00893 0.00006 -0.00037 0.03627 16 R16 -0.32105 0.51773 0.00029 0.04107 17 R17 0.20644 0.08976 0.00033 0.04329 18 R18 -0.00554 -0.00244 0.00045 0.04567 19 R19 0.00598 -0.08768 -0.00003 0.04916 20 R20 0.01556 0.01890 0.00004 0.05378 21 R21 -0.00572 -0.00677 0.00100 0.06507 22 R22 0.01668 0.01764 0.00007 0.06871 23 R23 0.01544 0.00923 0.00053 0.07149 24 R24 -0.00119 0.01951 -0.00119 0.07416 25 R25 0.01575 0.00952 -0.00003 0.07932 26 R26 0.00380 0.01733 0.00014 0.08101 27 A1 -0.00924 0.01573 0.00056 0.08847 28 A2 -0.00088 -0.01314 -0.00001 0.09047 29 A3 -0.00135 0.00259 0.00107 0.09232 30 A4 -0.00980 0.00193 -0.00067 0.09960 31 A5 0.00938 -0.00201 0.00013 0.11203 32 A6 0.01307 -0.00683 -0.00028 0.12308 33 A7 -0.03576 0.02627 -0.00029 0.12371 34 A8 0.03146 -0.01058 0.00034 0.14001 35 A9 -0.00502 -0.00974 -0.00034 0.15776 36 A10 -0.01968 0.01075 0.00022 0.16030 37 A11 0.02896 -0.02703 0.00049 0.17582 38 A12 0.00200 0.00902 -0.00233 0.19460 39 A13 -0.03481 0.03179 0.00295 0.20117 40 A14 -0.00753 0.00160 -0.00028 0.24881 41 A15 0.05546 -0.04275 -0.00309 0.25823 42 A16 -0.01765 0.01798 -0.00363 0.27028 43 A17 0.10306 -0.07412 -0.00929 0.28380 44 A18 0.00366 -0.02208 0.00241 0.31525 45 A19 -0.02765 0.02384 -0.00110 0.33539 46 A20 0.00990 0.00745 -0.00223 0.35237 47 A21 0.01991 -0.03295 0.00023 0.35644 48 A22 -0.02846 0.01482 -0.00319 0.35735 49 A23 0.01646 -0.02909 0.00137 0.36142 50 A24 0.01339 0.01109 0.00028 0.36172 51 A25 -0.03764 0.04124 0.00003 0.36199 52 A26 -0.01042 0.00529 0.00401 0.36365 53 A27 0.04167 -0.04822 0.00033 0.36478 54 A28 -0.01515 0.01120 0.00089 0.36650 55 A29 0.08691 -0.07654 -0.00082 0.36792 56 A30 0.03716 -0.02658 0.00079 0.38386 57 A31 -0.03683 0.04439 0.00778 0.39838 58 A32 0.09151 -0.06684 -0.00015 0.44808 59 A33 -0.00578 -0.00630 0.00165 0.50968 60 A34 0.08720 -0.06917 -0.00446 0.52341 61 A35 -0.05020 0.04226 0.00562 0.64548 62 A36 -0.02544 0.00803 0.00520 0.89272 63 A37 -0.01154 0.02039 0.00539 0.95867 64 A38 0.02164 -0.02206 0.000001000.00000 65 A39 0.07108 -0.08636 0.000001000.00000 66 A40 0.07310 -0.04221 0.000001000.00000 67 A41 -0.05349 0.05103 0.000001000.00000 68 A42 -0.00732 0.01514 0.000001000.00000 69 A43 -0.03011 0.01759 0.000001000.00000 70 A44 -0.03135 0.01204 0.000001000.00000 71 A45 0.01948 -0.01352 0.000001000.00000 72 A46 0.01187 0.00148 0.000001000.00000 73 A47 -0.08367 0.04156 0.000001000.00000 74 A48 0.01186 -0.02992 0.000001000.00000 75 A49 0.08799 0.00344 0.000001000.00000 76 A50 -0.02834 0.01095 0.000001000.00000 77 A51 0.02157 -0.01609 0.000001000.00000 78 A52 0.00676 0.00519 0.000001000.00000 79 A53 -0.02364 -0.00749 0.000001000.00000 80 D1 0.00886 0.00638 0.000001000.00000 81 D2 -0.01862 0.03132 0.000001000.00000 82 D3 -0.00091 0.03045 0.000001000.00000 83 D4 -0.01016 0.00998 0.000001000.00000 84 D5 -0.03765 0.03492 0.000001000.00000 85 D6 -0.01994 0.03406 0.000001000.00000 86 D7 0.00436 -0.00444 0.000001000.00000 87 D8 -0.02312 0.02050 0.000001000.00000 88 D9 -0.00541 0.01964 0.000001000.00000 89 D10 0.13738 -0.14238 0.000001000.00000 90 D11 -0.04391 0.02253 0.000001000.00000 91 D12 0.01848 -0.03255 0.000001000.00000 92 D13 0.15092 -0.13704 0.000001000.00000 93 D14 -0.03036 0.02787 0.000001000.00000 94 D15 0.03202 -0.02722 0.000001000.00000 95 D16 0.13595 -0.12894 0.000001000.00000 96 D17 -0.04534 0.03597 0.000001000.00000 97 D18 0.01705 -0.01912 0.000001000.00000 98 D19 -0.18251 0.13711 0.000001000.00000 99 D20 -0.00486 -0.01559 0.000001000.00000 100 D21 -0.03628 0.03204 0.000001000.00000 101 D22 -0.18272 0.12369 0.000001000.00000 102 D23 -0.00507 -0.02901 0.000001000.00000 103 D24 -0.03649 0.01862 0.000001000.00000 104 D25 -0.19086 0.12233 0.000001000.00000 105 D26 -0.01321 -0.03037 0.000001000.00000 106 D27 -0.04463 0.01726 0.000001000.00000 107 D28 0.04357 -0.01086 0.000001000.00000 108 D29 0.00633 0.02273 0.000001000.00000 109 D30 0.03158 0.00125 0.000001000.00000 110 D31 0.21792 -0.15024 0.000001000.00000 111 D32 0.23441 -0.16472 0.000001000.00000 112 D33 0.03162 0.00830 0.000001000.00000 113 D34 0.04811 -0.00619 0.000001000.00000 114 D35 0.09752 -0.06137 0.000001000.00000 115 D36 0.11402 -0.07586 0.000001000.00000 116 D37 0.01072 -0.00211 0.000001000.00000 117 D38 -0.00806 0.01487 0.000001000.00000 118 D39 0.01111 0.00892 0.000001000.00000 119 D40 0.00703 0.00710 0.000001000.00000 120 D41 -0.01175 0.02408 0.000001000.00000 121 D42 0.00742 0.01812 0.000001000.00000 122 D43 0.00479 0.01219 0.000001000.00000 123 D44 -0.01399 0.02918 0.000001000.00000 124 D45 0.00518 0.02322 0.000001000.00000 125 D46 -0.05712 0.00256 0.000001000.00000 126 D47 -0.04538 -0.02071 0.000001000.00000 127 D48 -0.07256 0.01301 0.000001000.00000 128 D49 -0.06082 -0.01025 0.000001000.00000 129 D50 -0.11454 0.14488 0.000001000.00000 130 D51 0.07234 -0.02488 0.000001000.00000 131 D52 -0.02047 0.05006 0.000001000.00000 132 D53 -0.12658 0.17175 0.000001000.00000 133 D54 0.06031 0.00200 0.000001000.00000 134 D55 -0.03251 0.07694 0.000001000.00000 135 D56 -0.00571 0.01756 0.000001000.00000 136 D57 -0.03183 0.03524 0.000001000.00000 137 D58 -0.03774 0.02751 0.000001000.00000 138 D59 0.00864 -0.00149 0.000001000.00000 139 D60 -0.01748 0.01619 0.000001000.00000 140 D61 -0.02338 0.00846 0.000001000.00000 141 D62 0.00120 0.00628 0.000001000.00000 142 D63 -0.02492 0.02396 0.000001000.00000 143 D64 -0.03083 0.01623 0.000001000.00000 144 D65 -0.07265 0.05542 0.000001000.00000 145 D66 -0.03705 0.04300 0.000001000.00000 146 D67 -0.04306 0.03498 0.000001000.00000 147 D68 -0.00691 -0.00578 0.000001000.00000 148 D69 -0.09307 0.10198 0.000001000.00000 149 D70 0.08199 -0.05638 0.000001000.00000 150 D71 0.08433 -0.07811 0.000001000.00000 151 D72 -0.00182 0.02966 0.000001000.00000 152 D73 0.17323 -0.12870 0.000001000.00000 153 D74 -0.09770 0.06616 0.000001000.00000 154 D75 -0.18386 0.17392 0.000001000.00000 155 D76 -0.00880 0.01557 0.000001000.00000 156 D77 -0.04440 -0.00087 0.000001000.00000 157 D78 -0.03807 -0.01954 0.000001000.00000 158 D79 -0.13129 0.11898 0.000001000.00000 159 D80 -0.20176 0.11959 0.000001000.00000 160 D81 -0.19543 0.10092 0.000001000.00000 161 D82 0.05049 -0.02965 0.000001000.00000 162 D83 -0.01998 -0.02904 0.000001000.00000 163 D84 -0.01365 -0.04771 0.000001000.00000 164 D85 0.08077 -0.01587 0.000001000.00000 165 D86 0.08123 -0.01546 0.000001000.00000 166 D87 0.02883 0.02061 0.000001000.00000 167 D88 0.02928 0.02103 0.000001000.00000 168 D89 0.20099 -0.13923 0.000001000.00000 169 D90 0.20144 -0.13881 0.000001000.00000 170 D91 -0.03736 -0.05029 0.000001000.00000 171 D92 -0.03730 -0.04987 0.000001000.00000 172 D93 0.09232 0.01326 0.000001000.00000 173 D94 0.03145 0.06037 0.000001000.00000 174 D95 0.03656 0.04558 0.000001000.00000 RFO step: Lambda0=5.643429228D-05 Lambda=-1.65232334D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03575601 RMS(Int)= 0.00060597 Iteration 2 RMS(Cart)= 0.00075802 RMS(Int)= 0.00023490 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88970 -0.00346 0.00000 -0.01466 -0.01469 2.87501 R2 2.83484 -0.00768 0.00000 -0.02125 -0.02118 2.81366 R3 2.13355 -0.00267 0.00000 -0.00572 -0.00572 2.12783 R4 2.12944 -0.00271 0.00000 -0.00588 -0.00588 2.12355 R5 2.81163 0.00239 0.00000 0.00378 0.00382 2.81545 R6 2.12608 -0.00040 0.00000 -0.00210 -0.00187 2.12421 R7 2.12927 -0.00084 0.00000 -0.00127 -0.00127 2.12800 R8 2.62797 0.00108 0.00000 0.00702 0.00713 2.63511 R9 2.08147 0.00077 0.00000 0.00176 0.00176 2.08323 R10 4.10978 0.00169 0.00000 -0.00737 -0.00768 4.10210 R11 2.63421 0.00464 0.00000 0.00614 0.00628 2.64049 R12 2.07370 0.00192 0.00000 0.00416 0.00416 2.07786 R13 2.61688 0.00754 0.00000 0.01811 0.01813 2.63501 R14 2.07439 0.00177 0.00000 0.00346 0.00346 2.07785 R15 2.08401 -0.00060 0.00000 -0.00130 -0.00130 2.08271 R16 4.11776 0.00207 0.00000 -0.01098 -0.01103 4.10673 R17 4.65169 -0.00025 0.00000 -0.04538 -0.04521 4.60648 R18 2.06381 0.00049 0.00000 0.00075 0.00075 2.06456 R19 2.65517 0.00496 0.00000 0.00948 0.00927 2.66444 R20 2.81170 0.00006 0.00000 -0.00039 -0.00055 2.81115 R21 2.06613 -0.00029 0.00000 -0.00113 -0.00113 2.06499 R22 2.81515 0.00039 0.00000 -0.00202 -0.00210 2.81304 R23 2.30602 0.00110 0.00000 0.00039 0.00039 2.30641 R24 2.66490 0.00008 0.00000 -0.00058 -0.00051 2.66438 R25 2.30086 0.00703 0.00000 0.00569 0.00569 2.30655 R26 2.65758 0.00290 0.00000 0.00611 0.00624 2.66381 A1 1.97077 0.00272 0.00000 0.00892 0.00882 1.97959 A2 1.91113 -0.00102 0.00000 -0.00588 -0.00564 1.90549 A3 1.92265 -0.00068 0.00000 -0.00184 -0.00200 1.92066 A4 1.87748 -0.00069 0.00000 -0.00387 -0.00383 1.87366 A5 1.92924 -0.00123 0.00000 -0.00430 -0.00427 1.92497 A6 1.84788 0.00077 0.00000 0.00673 0.00671 1.85459 A7 1.98550 0.00057 0.00000 -0.00167 -0.00170 1.98380 A8 1.91440 -0.00007 0.00000 0.00247 0.00214 1.91655 A9 1.91276 -0.00059 0.00000 -0.00797 -0.00778 1.90498 A10 1.91871 0.00010 0.00000 0.00812 0.00820 1.92691 A11 1.86726 0.00006 0.00000 0.00428 0.00421 1.87148 A12 1.86060 -0.00012 0.00000 -0.00566 -0.00554 1.85506 A13 2.09211 -0.00021 0.00000 -0.00234 -0.00229 2.08982 A14 2.01551 0.00114 0.00000 0.00483 0.00480 2.02030 A15 1.76101 -0.00152 0.00000 -0.00995 -0.01038 1.75064 A16 2.11639 -0.00106 0.00000 -0.01118 -0.01145 2.10494 A17 1.59175 0.00144 0.00000 0.01601 0.01608 1.60783 A18 1.68529 0.00028 0.00000 0.01656 0.01689 1.70219 A19 2.06513 -0.00172 0.00000 -0.00454 -0.00457 2.06056 A20 2.10876 0.00049 0.00000 -0.00069 -0.00067 2.10810 A21 2.09721 0.00125 0.00000 0.00453 0.00451 2.10171 A22 2.06685 -0.00077 0.00000 -0.00442 -0.00458 2.06227 A23 2.10001 0.00015 0.00000 0.00098 0.00098 2.10098 A24 2.10674 0.00061 0.00000 0.00123 0.00124 2.10798 A25 2.09400 -0.00055 0.00000 -0.00550 -0.00537 2.08863 A26 2.03199 0.00011 0.00000 -0.00812 -0.00832 2.02367 A27 1.70618 0.00020 0.00000 0.02609 0.02573 1.73191 A28 2.09329 0.00033 0.00000 0.00764 0.00763 2.10091 A29 1.63915 0.00029 0.00000 -0.01121 -0.01132 1.62782 A30 1.70272 -0.00022 0.00000 0.00155 0.00206 1.70477 A31 1.86374 0.00045 0.00000 -0.00007 -0.00064 1.86310 A32 1.59308 -0.00081 0.00000 -0.01721 -0.01676 1.57632 A33 1.86795 0.00011 0.00000 0.00469 0.00395 1.87190 A34 1.70596 0.00031 0.00000 0.01672 0.01678 1.72274 A35 2.18342 0.00163 0.00000 0.01282 0.01284 2.19625 A36 2.11268 -0.00034 0.00000 -0.00861 -0.00855 2.10413 A37 1.87481 -0.00107 0.00000 -0.00540 -0.00533 1.86947 A38 1.87799 -0.00081 0.00000 -0.00022 -0.00111 1.87688 A39 1.53997 0.00076 0.00000 0.01152 0.01204 1.55200 A40 1.79814 -0.00096 0.00000 -0.03441 -0.03420 1.76394 A41 2.19642 0.00043 0.00000 0.00214 0.00205 2.19847 A42 1.85836 0.00118 0.00000 0.00726 0.00720 1.86556 A43 2.09613 -0.00122 0.00000 0.00102 0.00102 2.09715 A44 2.35372 0.00021 0.00000 0.00023 0.00039 2.35411 A45 1.90937 -0.00137 0.00000 -0.00542 -0.00578 1.90359 A46 2.02006 0.00116 0.00000 0.00527 0.00543 2.02549 A47 1.59836 -0.00030 0.00000 0.00853 0.00792 1.60628 A48 1.62029 0.00071 0.00000 -0.02248 -0.02226 1.59803 A49 1.46576 -0.00082 0.00000 0.02407 0.02435 1.49011 A50 2.35277 -0.00002 0.00000 0.00043 0.00050 2.35327 A51 1.90300 -0.00062 0.00000 -0.00061 -0.00086 1.90214 A52 2.02741 0.00064 0.00000 0.00019 0.00037 2.02777 A53 1.87842 0.00190 0.00000 0.00573 0.00550 1.88392 D1 -0.00588 -0.00049 0.00000 -0.01052 -0.01055 -0.01643 D2 2.15106 0.00001 0.00000 0.00080 0.00063 2.15169 D3 -2.09511 -0.00052 0.00000 -0.00923 -0.00931 -2.10442 D4 2.08554 -0.00030 0.00000 -0.01368 -0.01358 2.07196 D5 -2.04071 0.00020 0.00000 -0.00236 -0.00240 -2.04311 D6 -0.00369 -0.00033 0.00000 -0.01239 -0.01234 -0.01603 D7 -2.17220 -0.00035 0.00000 -0.01001 -0.00989 -2.18209 D8 -0.01526 0.00015 0.00000 0.00131 0.00129 -0.01397 D9 2.02176 -0.00038 0.00000 -0.00872 -0.00865 2.01311 D10 0.56790 0.00020 0.00000 0.01666 0.01676 0.58466 D11 -2.95016 -0.00002 0.00000 0.00149 0.00185 -2.94831 D12 -1.16171 -0.00014 0.00000 0.01531 0.01585 -1.14587 D13 -1.54276 0.00026 0.00000 0.02110 0.02096 -1.52180 D14 1.22236 0.00003 0.00000 0.00594 0.00605 1.22841 D15 3.01081 -0.00008 0.00000 0.01976 0.02005 3.03086 D16 2.73060 0.00037 0.00000 0.01753 0.01736 2.74797 D17 -0.78746 0.00015 0.00000 0.00236 0.00245 -0.78500 D18 1.00099 0.00003 0.00000 0.01618 0.01645 1.01744 D19 -0.55865 -0.00048 0.00000 -0.00244 -0.00250 -0.56114 D20 2.94102 0.00011 0.00000 0.02508 0.02497 2.96598 D21 1.14775 0.00025 0.00000 0.00987 0.00964 1.15739 D22 -2.71325 -0.00088 0.00000 -0.01070 -0.01041 -2.72365 D23 0.78642 -0.00029 0.00000 0.01682 0.01706 0.80347 D24 -1.00685 -0.00015 0.00000 0.00161 0.00173 -1.00512 D25 1.55618 -0.00082 0.00000 -0.01050 -0.01040 1.54578 D26 -1.22735 -0.00024 0.00000 0.01701 0.01706 -1.21028 D27 -3.02061 -0.00010 0.00000 0.00180 0.00174 -3.01887 D28 -1.52997 -0.00026 0.00000 0.02554 0.02597 -1.50401 D29 0.66566 0.00049 0.00000 0.03087 0.03114 0.69680 D30 2.68364 0.00055 0.00000 0.03692 0.03720 2.72084 D31 0.59232 -0.00095 0.00000 0.00589 0.00586 0.59818 D32 -2.71542 -0.00065 0.00000 0.00158 0.00139 -2.71403 D33 -2.92840 -0.00110 0.00000 -0.01979 -0.01946 -2.94786 D34 0.04704 -0.00080 0.00000 -0.02409 -0.02393 0.02311 D35 -1.21067 -0.00001 0.00000 0.00831 0.00874 -1.20193 D36 1.76477 0.00029 0.00000 0.00401 0.00427 1.76904 D37 3.09030 0.00015 0.00000 -0.05905 -0.05908 3.03121 D38 -0.96813 0.00161 0.00000 -0.05093 -0.05095 -1.01908 D39 0.96836 0.00060 0.00000 -0.04917 -0.04917 0.91919 D40 -1.08538 0.00006 0.00000 -0.05905 -0.05916 -1.14454 D41 1.13938 0.00152 0.00000 -0.05093 -0.05103 1.08836 D42 3.07587 0.00051 0.00000 -0.04917 -0.04924 3.02663 D43 1.03798 -0.00077 0.00000 -0.06640 -0.06630 0.97168 D44 -3.02044 0.00069 0.00000 -0.05828 -0.05817 -3.07861 D45 -1.08396 -0.00032 0.00000 -0.05652 -0.05638 -1.14034 D46 -0.00437 -0.00005 0.00000 -0.00179 -0.00177 -0.00614 D47 2.98996 -0.00006 0.00000 -0.01857 -0.01870 2.97125 D48 -2.98095 -0.00027 0.00000 0.00299 0.00318 -2.97776 D49 0.01338 -0.00028 0.00000 -0.01379 -0.01375 -0.00037 D50 -0.58974 0.00019 0.00000 -0.00909 -0.00909 -0.59883 D51 2.94156 0.00048 0.00000 0.01013 0.01007 2.95163 D52 1.17800 0.00050 0.00000 0.01365 0.01316 1.19116 D53 2.69971 0.00024 0.00000 0.00778 0.00793 2.70764 D54 -0.05218 0.00053 0.00000 0.02701 0.02710 -0.02508 D55 -1.81574 0.00055 0.00000 0.03053 0.03019 -1.78554 D56 1.18793 -0.00121 0.00000 -0.06456 -0.06447 1.12346 D57 -2.87486 -0.00063 0.00000 -0.05800 -0.05794 -2.93279 D58 -0.77136 -0.00179 0.00000 -0.05752 -0.05741 -0.82877 D59 -0.92362 -0.00074 0.00000 -0.06092 -0.06076 -0.98438 D60 1.29678 -0.00016 0.00000 -0.05435 -0.05423 1.24256 D61 -2.88291 -0.00132 0.00000 -0.05388 -0.05370 -2.93661 D62 -3.03388 -0.00110 0.00000 -0.06678 -0.06666 -3.10054 D63 -0.81347 -0.00052 0.00000 -0.06022 -0.06013 -0.87361 D64 1.29002 -0.00168 0.00000 -0.05974 -0.05960 1.23042 D65 0.05157 0.00044 0.00000 -0.05359 -0.05366 -0.00208 D66 -2.30473 0.00042 0.00000 -0.05286 -0.05299 -2.35772 D67 1.95354 -0.00015 0.00000 -0.05524 -0.05518 1.89836 D68 -0.12343 0.00097 0.00000 0.06459 0.06466 -0.05877 D69 -1.88466 0.00042 0.00000 0.04859 0.04869 -1.83597 D70 1.79472 0.00005 0.00000 0.02871 0.02863 1.82335 D71 1.69354 0.00079 0.00000 0.05198 0.05200 1.74554 D72 -0.06769 0.00024 0.00000 0.03599 0.03603 -0.03166 D73 -2.67149 -0.00013 0.00000 0.01611 0.01596 -2.65552 D74 -1.94048 0.00100 0.00000 0.04611 0.04640 -1.89408 D75 2.58148 0.00044 0.00000 0.03012 0.03043 2.61191 D76 -0.02232 0.00008 0.00000 0.01024 0.01036 -0.01196 D77 1.20658 -0.00019 0.00000 0.00875 0.00916 1.21574 D78 -1.93069 0.00006 0.00000 0.00358 0.00419 -1.92650 D79 -2.14062 -0.00006 0.00000 0.04373 0.04394 -2.09668 D80 -0.47254 0.00065 0.00000 0.02050 0.02044 -0.45210 D81 2.67338 0.00090 0.00000 0.01533 0.01547 2.68885 D82 1.46938 -0.00094 0.00000 0.04209 0.04199 1.51137 D83 3.13747 -0.00023 0.00000 0.01886 0.01849 -3.12723 D84 0.00020 0.00002 0.00000 0.01369 0.01352 0.01371 D85 -1.11999 -0.00091 0.00000 -0.05349 -0.05410 -1.17409 D86 2.01135 -0.00104 0.00000 -0.04312 -0.04398 1.96736 D87 -3.09368 -0.00005 0.00000 -0.04153 -0.04127 -3.13496 D88 0.03766 -0.00018 0.00000 -0.03116 -0.03116 0.00650 D89 0.54849 -0.00094 0.00000 -0.06029 -0.06016 0.48833 D90 -2.60335 -0.00107 0.00000 -0.04991 -0.05005 -2.65340 D91 -0.03753 0.00018 0.00000 0.03973 0.03965 0.00211 D92 3.09599 0.00007 0.00000 0.04788 0.04760 -3.13959 D93 -1.54033 0.00042 0.00000 -0.05047 -0.04988 -1.59021 D94 0.02341 -0.00011 0.00000 -0.03302 -0.03300 -0.00959 D95 -3.11477 0.00009 0.00000 -0.03711 -0.03693 3.13150 Item Value Threshold Converged? Maximum Force 0.007680 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.171049 0.001800 NO RMS Displacement 0.035672 0.001200 NO Predicted change in Energy=-9.067178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136873 0.810497 -0.200704 2 6 0 -1.171021 -0.710487 -0.192297 3 6 0 0.146383 -1.336522 0.111406 4 6 0 1.322067 -0.703659 -0.290725 5 6 0 1.352319 0.693281 -0.283122 6 6 0 0.203720 1.374176 0.118641 7 1 0 0.129029 -2.423075 0.296831 8 1 0 -1.952000 -1.070006 0.531844 9 1 0 -1.488883 -1.078417 -1.208007 10 1 0 -1.421717 1.181199 -1.225066 11 1 0 -1.909261 1.217031 0.507059 12 1 0 2.244971 -1.279648 -0.450453 13 1 0 2.299767 1.229774 -0.436514 14 1 0 0.237445 2.458893 0.310818 15 6 0 0.412992 -0.700963 2.169823 16 1 0 1.309344 -1.320244 2.251297 17 6 0 0.379768 0.708571 2.179886 18 1 0 1.241542 1.369966 2.298204 19 6 0 -0.948070 1.105982 2.722876 20 6 0 -0.885338 -1.173369 2.721288 21 8 0 -1.377639 -2.267314 2.946495 22 8 0 -1.505553 2.169298 2.942388 23 8 0 -1.683708 -0.055208 3.036531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521390 0.000000 3 C 2.520684 1.489869 0.000000 4 C 2.889144 2.495039 1.394438 0.000000 5 C 2.493312 2.888955 2.393749 1.397288 0.000000 6 C 1.488927 2.516429 2.711315 2.394928 1.394386 7 H 3.507996 2.205070 1.102397 2.173696 3.397714 8 H 2.176546 1.124083 2.156620 3.395636 3.832998 9 H 2.169462 1.126088 2.116971 2.980485 3.473723 10 H 1.125999 2.169778 3.253309 3.457460 2.969949 11 H 1.123737 2.179317 3.301947 3.842784 3.396558 12 H 3.983459 3.472692 2.173244 1.099559 2.171929 13 H 3.470143 3.983795 3.394578 2.171478 1.099551 14 H 2.206267 3.504550 3.801741 3.397056 2.170966 15 C 3.210294 2.844081 2.170737 2.623113 2.973750 16 H 4.066491 3.534851 2.435545 2.615763 3.237192 17 C 2.824500 3.169531 2.918131 2.997706 2.648112 18 H 3.494911 4.043679 3.647813 3.317975 2.670846 19 C 2.944534 3.442020 3.739443 4.184509 3.807642 20 C 3.540767 2.963925 2.811148 3.763706 4.185448 21 O 4.408600 3.509761 3.350634 4.495890 5.162192 22 O 3.444023 4.269815 4.799389 5.167430 4.555214 23 O 3.395316 3.334302 3.680673 4.530541 4.560460 6 7 8 9 10 6 C 0.000000 7 H 3.802163 0.000000 8 H 3.285101 2.493332 0.000000 9 H 3.261918 2.586558 1.800452 0.000000 10 H 2.117743 4.208536 2.904455 2.260678 0.000000 11 H 2.154124 4.177224 2.287571 2.896075 1.799789 12 H 3.396080 2.518545 4.315486 3.815239 4.483346 13 H 2.173123 4.311984 4.929932 4.502979 3.804421 14 H 1.102125 4.883191 4.158804 4.218957 2.596971 15 C 2.925293 2.560157 2.900406 3.894783 4.293479 16 H 3.609783 2.535610 3.695335 4.455934 5.079470 17 C 2.173190 3.662783 3.364004 4.261808 3.881035 18 H 2.414040 4.430614 4.390012 5.073787 4.420635 19 C 2.860173 4.415889 3.247064 4.529450 3.976965 20 C 3.801290 2.910103 2.437646 3.976511 4.626598 21 O 4.874208 3.052053 2.755717 4.322701 5.412589 22 O 3.395199 5.546235 4.062405 5.270077 4.283812 23 O 3.757606 4.049538 2.715742 4.370471 4.445060 11 12 13 14 15 11 H 0.000000 12 H 4.940434 0.000000 13 H 4.313515 2.510060 0.000000 14 H 2.487786 4.311193 2.514440 0.000000 15 C 3.440399 3.249134 3.752420 3.670340 0.000000 16 H 4.454162 2.859459 3.835083 4.381359 1.092518 17 C 2.880372 3.788230 3.286883 2.564624 1.409961 18 H 3.627554 3.947461 2.935674 2.478644 2.234216 19 C 2.417864 5.094778 4.532717 3.008960 2.328821 20 C 3.415442 4.457586 5.088390 4.501592 1.487596 21 O 4.286506 5.063403 6.098992 5.647329 2.502606 22 O 2.645868 6.121522 5.174953 3.169710 3.537806 23 O 2.840369 5.393777 5.438869 4.176247 2.358883 16 17 18 19 20 16 H 0.000000 17 C 2.232779 0.000000 18 H 2.691474 1.092747 0.000000 19 C 3.347369 1.488599 2.245982 0.000000 20 C 2.249243 2.331375 3.342330 2.280214 0.000000 21 O 2.932596 3.540066 4.528818 3.407882 1.220571 22 O 4.536316 2.503910 2.932649 1.220498 3.406901 23 O 3.342943 2.361172 3.336665 1.409931 1.409629 21 22 23 21 O 0.000000 22 O 4.438458 0.000000 23 O 2.234994 2.233614 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012616 -0.825832 1.400222 2 6 0 0.935558 0.691862 1.472983 3 6 0 1.315168 1.371471 0.202653 4 6 0 2.276259 0.797204 -0.628598 5 6 0 2.333245 -0.596980 -0.702199 6 6 0 1.431547 -1.333836 0.064807 7 1 0 1.108781 2.453456 0.158026 8 1 0 -0.095285 1.006079 1.792660 9 1 0 1.639571 1.059590 2.271242 10 1 0 1.766272 -1.194345 2.151272 11 1 0 0.026732 -1.276224 1.696808 12 1 0 2.858991 1.415826 -1.326280 13 1 0 2.961342 -1.088630 -1.459025 14 1 0 1.320149 -2.418584 -0.095163 15 6 0 -0.305516 0.719424 -1.085879 16 1 0 0.054128 1.376711 -1.881005 17 6 0 -0.282185 -0.690196 -1.106348 18 1 0 0.072533 -1.314249 -1.930258 19 6 0 -1.405865 -1.153830 -0.247094 20 6 0 -1.451734 1.125853 -0.229175 21 8 0 -1.931897 2.193559 0.116138 22 8 0 -1.839326 -2.243856 0.089905 23 8 0 -2.087248 -0.031011 0.265643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203143 0.8787196 0.6739629 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 470.3822998660 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.015053 -0.000415 0.011640 Ang= 2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503157125817E-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 -0.000023617 0.000124472 -0.000124942 2 6 -0.000354109 -0.000403227 0.000078745 3 6 0.000260355 -0.000031603 -0.000039901 4 6 -0.000273804 0.000392639 0.000061855 5 6 -0.000195044 -0.000068248 -0.000018429 6 6 0.000437333 -0.000010948 0.000008434 7 1 0.000182179 0.000048726 -0.000015642 8 1 0.000350594 -0.000374849 0.000272057 9 1 -0.000063953 -0.000060467 -0.000077342 10 1 -0.000026064 0.000071074 -0.000163153 11 1 -0.000107610 0.000128081 0.000094761 12 1 -0.000057493 0.000049613 0.000010475 13 1 -0.000052941 -0.000053936 0.000119141 14 1 -0.000110111 0.000005445 0.000108855 15 6 -0.000033345 0.000167638 0.000098509 16 1 -0.000141855 -0.000238192 -0.000018689 17 6 0.000566918 0.000009513 0.000497888 18 1 0.000085643 -0.000036802 -0.000342676 19 6 -0.000067852 -0.000135670 -0.000279041 20 6 -0.000341530 0.000185431 -0.000257312 21 8 0.000015538 0.000273341 0.000029019 22 8 0.000093931 0.000041834 0.000279026 23 8 -0.000143161 -0.000083866 -0.000321637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566918 RMS 0.000201253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429748 RMS 0.000094552 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 13 14 15 18 19 22 23 24 25 27 28 29 30 31 32 33 34 36 37 38 40 41 42 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 --- -0.05982 -0.00009 0.00310 0.00735 0.01135 Eigenvalues --- 0.01429 0.01766 0.01899 0.02115 0.02385 Eigenvalues --- 0.02835 0.02876 0.03212 0.03504 0.03637 Eigenvalues --- 0.04127 0.04357 0.04524 0.04927 0.05404 Eigenvalues --- 0.06497 0.06867 0.07117 0.07404 0.07972 Eigenvalues --- 0.08053 0.08855 0.09085 0.09236 0.09980 Eigenvalues --- 0.11168 0.12225 0.12360 0.13969 0.15732 Eigenvalues --- 0.15997 0.17583 0.19522 0.20120 0.24883 Eigenvalues --- 0.25853 0.26992 0.28531 0.31544 0.33679 Eigenvalues --- 0.35246 0.35649 0.35756 0.36147 0.36172 Eigenvalues --- 0.36200 0.36391 0.36477 0.36651 0.36788 Eigenvalues --- 0.38432 0.39973 0.44815 0.51068 0.52440 Eigenvalues --- 0.64802 0.89324 0.960021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D75 D53 D32 1 0.51737 0.47248 0.17170 0.16956 -0.16490 D31 D50 D10 D19 D90 1 -0.15164 0.14388 -0.14088 0.13992 -0.13884 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00343 0.00227 0.00005 -0.05982 2 R2 0.02506 -0.01324 -0.00045 -0.00009 3 R3 -0.01618 0.00110 -0.00060 0.00310 4 R4 -0.01398 0.00306 -0.00022 0.00735 5 R5 -0.00098 -0.01231 -0.00009 0.01135 6 R6 -0.00909 0.00596 -0.00003 0.01429 7 R7 -0.01431 0.00186 -0.00003 0.01766 8 R8 0.06603 -0.08790 -0.00005 0.01899 9 R9 -0.00871 -0.00272 -0.00001 0.02115 10 R10 -0.25939 0.47248 0.00001 0.02385 11 R11 -0.04035 0.09441 0.00003 0.02835 12 R12 -0.00818 0.00354 0.00001 0.02876 13 R13 0.06542 -0.08347 -0.00004 0.03212 14 R14 -0.00818 0.00420 0.00006 0.03504 15 R15 -0.00867 -0.00018 -0.00002 0.03637 16 R16 -0.31870 0.51737 0.00002 0.04127 17 R17 0.21464 0.07370 -0.00011 0.04357 18 R18 -0.00549 -0.00253 -0.00014 0.04524 19 R19 0.00504 -0.08823 0.00005 0.04927 20 R20 0.01593 0.01873 -0.00003 0.05404 21 R21 -0.00552 -0.00683 -0.00002 0.06497 22 R22 0.01599 0.01816 -0.00002 0.06867 23 R23 0.01527 0.00943 0.00002 0.07117 24 R24 -0.00190 0.01967 0.00002 0.07404 25 R25 0.01517 0.01040 0.00004 0.07972 26 R26 0.00349 0.01827 0.00001 0.08053 27 A1 -0.01001 0.01549 0.00006 0.08855 28 A2 -0.00024 -0.01193 0.00005 0.09085 29 A3 -0.00124 0.00229 -0.00003 0.09236 30 A4 -0.00942 0.00192 -0.00010 0.09980 31 A5 0.00971 -0.00308 -0.00010 0.11168 32 A6 0.01242 -0.00631 -0.00005 0.12225 33 A7 -0.03609 0.02759 -0.00008 0.12360 34 A8 0.03377 -0.01092 -0.00008 0.13969 35 A9 -0.00447 -0.00930 0.00001 0.15732 36 A10 -0.02184 0.00663 -0.00003 0.15997 37 A11 0.02866 -0.02608 0.00001 0.17583 38 A12 0.00225 0.01058 0.00019 0.19522 39 A13 -0.03572 0.03372 -0.00023 0.20120 40 A14 -0.00896 0.00284 0.00007 0.24883 41 A15 0.05579 -0.04395 0.00035 0.25853 42 A16 -0.01896 0.02084 0.00023 0.26992 43 A17 0.10315 -0.07504 0.00046 0.28531 44 A18 0.00200 -0.02631 -0.00005 0.31544 45 A19 -0.02671 0.02207 -0.00015 0.33679 46 A20 0.00971 0.00848 0.00013 0.35246 47 A21 0.01927 -0.03209 0.00005 0.35649 48 A22 -0.02841 0.01643 0.00025 0.35756 49 A23 0.01660 -0.03035 -0.00009 0.36147 50 A24 0.01349 0.01060 -0.00001 0.36172 51 A25 -0.03854 0.04194 -0.00001 0.36200 52 A26 -0.01112 0.00773 -0.00014 0.36391 53 A27 0.03927 -0.04998 -0.00008 0.36477 54 A28 -0.01582 0.01197 0.00000 0.36651 55 A29 0.08852 -0.07533 0.00003 0.36788 56 A30 0.03635 -0.02942 -0.00003 0.38432 57 A31 -0.03822 0.05350 -0.00033 0.39973 58 A32 0.09215 -0.06535 0.00003 0.44815 59 A33 -0.00649 -0.00682 -0.00007 0.51068 60 A34 0.08672 -0.06933 0.00002 0.52440 61 A35 -0.05091 0.04072 -0.00018 0.64802 62 A36 -0.02369 0.00839 -0.00023 0.89324 63 A37 -0.01257 0.02136 -0.00012 0.96002 64 A38 0.02197 -0.02060 0.000001000.00000 65 A39 0.07074 -0.08759 0.000001000.00000 66 A40 0.07411 -0.04236 0.000001000.00000 67 A41 -0.05357 0.05017 0.000001000.00000 68 A42 -0.00575 0.01503 0.000001000.00000 69 A43 -0.02829 0.01511 0.000001000.00000 70 A44 -0.03059 0.01153 0.000001000.00000 71 A45 0.01925 -0.01284 0.000001000.00000 72 A46 0.01134 0.00131 0.000001000.00000 73 A47 -0.08632 0.04136 0.000001000.00000 74 A48 0.01458 -0.02712 0.000001000.00000 75 A49 0.08589 -0.00036 0.000001000.00000 76 A50 -0.02801 0.01066 0.000001000.00000 77 A51 0.02215 -0.01629 0.000001000.00000 78 A52 0.00586 0.00562 0.000001000.00000 79 A53 -0.02296 -0.00672 0.000001000.00000 80 D1 0.01182 0.00330 0.000001000.00000 81 D2 -0.01722 0.02379 0.000001000.00000 82 D3 0.00197 0.02505 0.000001000.00000 83 D4 -0.00677 0.00744 0.000001000.00000 84 D5 -0.03581 0.02793 0.000001000.00000 85 D6 -0.01662 0.02919 0.000001000.00000 86 D7 0.00737 -0.00578 0.000001000.00000 87 D8 -0.02167 0.01471 0.000001000.00000 88 D9 -0.00248 0.01597 0.000001000.00000 89 D10 0.13442 -0.14088 0.000001000.00000 90 D11 -0.04348 0.02582 0.000001000.00000 91 D12 0.01624 -0.03266 0.000001000.00000 92 D13 0.14743 -0.13685 0.000001000.00000 93 D14 -0.03046 0.02985 0.000001000.00000 94 D15 0.02925 -0.02863 0.000001000.00000 95 D16 0.13288 -0.12882 0.000001000.00000 96 D17 -0.04501 0.03788 0.000001000.00000 97 D18 0.01471 -0.02060 0.000001000.00000 98 D19 -0.18341 0.13992 0.000001000.00000 99 D20 -0.00755 -0.01950 0.000001000.00000 100 D21 -0.03728 0.03367 0.000001000.00000 101 D22 -0.18420 0.12870 0.000001000.00000 102 D23 -0.00834 -0.03072 0.000001000.00000 103 D24 -0.03808 0.02245 0.000001000.00000 104 D25 -0.19154 0.12727 0.000001000.00000 105 D26 -0.01568 -0.03215 0.000001000.00000 106 D27 -0.04542 0.02102 0.000001000.00000 107 D28 0.04335 -0.00882 0.000001000.00000 108 D29 0.00572 0.02350 0.000001000.00000 109 D30 0.02976 0.00193 0.000001000.00000 110 D31 0.21600 -0.15164 0.000001000.00000 111 D32 0.23281 -0.16490 0.000001000.00000 112 D33 0.03347 0.01182 0.000001000.00000 113 D34 0.05028 -0.00144 0.000001000.00000 114 D35 0.09576 -0.06158 0.000001000.00000 115 D36 0.11256 -0.07484 0.000001000.00000 116 D37 0.01581 -0.00296 0.000001000.00000 117 D38 -0.00392 0.01316 0.000001000.00000 118 D39 0.01458 0.00724 0.000001000.00000 119 D40 0.01164 0.00752 0.000001000.00000 120 D41 -0.00809 0.02363 0.000001000.00000 121 D42 0.01041 0.01772 0.000001000.00000 122 D43 0.01088 0.01216 0.000001000.00000 123 D44 -0.00885 0.02827 0.000001000.00000 124 D45 0.00965 0.02236 0.000001000.00000 125 D46 -0.05502 0.00283 0.000001000.00000 126 D47 -0.04236 -0.01875 0.000001000.00000 127 D48 -0.07081 0.01194 0.000001000.00000 128 D49 -0.05815 -0.00964 0.000001000.00000 129 D50 -0.11347 0.14388 0.000001000.00000 130 D51 0.07164 -0.02974 0.000001000.00000 131 D52 -0.02205 0.04846 0.000001000.00000 132 D53 -0.12647 0.16956 0.000001000.00000 133 D54 0.05864 -0.00406 0.000001000.00000 134 D55 -0.03504 0.07414 0.000001000.00000 135 D56 -0.00052 0.01712 0.000001000.00000 136 D57 -0.02591 0.03269 0.000001000.00000 137 D58 -0.03264 0.02527 0.000001000.00000 138 D59 0.01287 -0.00094 0.000001000.00000 139 D60 -0.01252 0.01462 0.000001000.00000 140 D61 -0.01925 0.00720 0.000001000.00000 141 D62 0.00658 0.00570 0.000001000.00000 142 D63 -0.01881 0.02127 0.000001000.00000 143 D64 -0.02554 0.01384 0.000001000.00000 144 D65 -0.06772 0.05086 0.000001000.00000 145 D66 -0.03436 0.03921 0.000001000.00000 146 D67 -0.03832 0.03148 0.000001000.00000 147 D68 -0.01009 -0.00893 0.000001000.00000 148 D69 -0.09602 0.09981 0.000001000.00000 149 D70 0.08042 -0.05901 0.000001000.00000 150 D71 0.08196 -0.08127 0.000001000.00000 151 D72 -0.00397 0.02748 0.000001000.00000 152 D73 0.17247 -0.13134 0.000001000.00000 153 D74 -0.09969 0.06295 0.000001000.00000 154 D75 -0.18562 0.17170 0.000001000.00000 155 D76 -0.00918 0.01288 0.000001000.00000 156 D77 -0.04508 0.00283 0.000001000.00000 157 D78 -0.03787 -0.01493 0.000001000.00000 158 D79 -0.13286 0.11620 0.000001000.00000 159 D80 -0.20158 0.12035 0.000001000.00000 160 D81 -0.19437 0.10259 0.000001000.00000 161 D82 0.04682 -0.02966 0.000001000.00000 162 D83 -0.02190 -0.02551 0.000001000.00000 163 D84 -0.01469 -0.04327 0.000001000.00000 164 D85 0.08421 -0.01307 0.000001000.00000 165 D86 0.08305 -0.01350 0.000001000.00000 166 D87 0.03174 0.02180 0.000001000.00000 167 D88 0.03058 0.02137 0.000001000.00000 168 D89 0.20541 -0.13841 0.000001000.00000 169 D90 0.20425 -0.13884 0.000001000.00000 170 D91 -0.03983 -0.04842 0.000001000.00000 171 D92 -0.04075 -0.04876 0.000001000.00000 172 D93 0.09766 0.01181 0.000001000.00000 173 D94 0.03389 0.05680 0.000001000.00000 174 D95 0.03957 0.04277 0.000001000.00000 RFO step: Lambda0=3.425422787D-08 Lambda=-5.54340861D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09987075 RMS(Int)= 0.00527135 Iteration 2 RMS(Cart)= 0.00634897 RMS(Int)= 0.00201453 Iteration 3 RMS(Cart)= 0.00002341 RMS(Int)= 0.00201439 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00201439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87501 0.00043 0.00000 0.00742 0.00706 2.88207 R2 2.81366 0.00027 0.00000 0.01835 0.01918 2.83285 R3 2.12783 0.00018 0.00000 0.00344 0.00344 2.13127 R4 2.12355 0.00018 0.00000 0.00542 0.00542 2.12898 R5 2.81545 0.00001 0.00000 -0.00056 -0.00167 2.81378 R6 2.12421 -0.00008 0.00000 -0.00054 0.00160 2.12581 R7 2.12800 0.00011 0.00000 0.00149 0.00149 2.12949 R8 2.63511 -0.00016 0.00000 -0.00213 -0.00140 2.63371 R9 2.08323 -0.00005 0.00000 -0.00197 -0.00197 2.08126 R10 4.10210 -0.00006 0.00000 0.00548 0.00240 4.10450 R11 2.64049 -0.00020 0.00000 -0.00902 -0.00723 2.63327 R12 2.07786 -0.00008 0.00000 -0.00286 -0.00286 2.07500 R13 2.63501 -0.00031 0.00000 -0.00994 -0.00898 2.62603 R14 2.07785 -0.00009 0.00000 -0.00196 -0.00196 2.07589 R15 2.08271 0.00002 0.00000 0.00164 0.00164 2.08435 R16 4.10673 -0.00006 0.00000 -0.00232 -0.00249 4.10424 R17 4.60648 -0.00024 0.00000 0.00150 0.00367 4.61015 R18 2.06456 0.00002 0.00000 0.00000 0.00000 2.06456 R19 2.66444 -0.00015 0.00000 -0.00316 -0.00517 2.65927 R20 2.81115 0.00008 0.00000 0.00333 0.00243 2.81358 R21 2.06499 0.00001 0.00000 -0.00063 -0.00063 2.06436 R22 2.81304 0.00002 0.00000 -0.00025 -0.00126 2.81178 R23 2.30641 0.00004 0.00000 0.00107 0.00107 2.30747 R24 2.66438 0.00003 0.00000 -0.00052 -0.00063 2.66375 R25 2.30655 -0.00025 0.00000 -0.00324 -0.00324 2.30330 R26 2.66381 -0.00011 0.00000 -0.00144 -0.00052 2.66329 A1 1.97959 -0.00010 0.00000 0.00105 -0.00119 1.97840 A2 1.90549 0.00006 0.00000 0.00144 0.00223 1.90772 A3 1.92066 0.00006 0.00000 0.00010 0.00066 1.92132 A4 1.87366 0.00004 0.00000 0.00299 0.00474 1.87840 A5 1.92497 -0.00002 0.00000 -0.00169 -0.00205 1.92292 A6 1.85459 -0.00002 0.00000 -0.00414 -0.00449 1.85010 A7 1.98380 -0.00009 0.00000 -0.00745 -0.00862 1.97518 A8 1.91655 0.00004 0.00000 0.01261 0.01393 1.93047 A9 1.90498 0.00004 0.00000 -0.00004 0.00056 1.90554 A10 1.92691 -0.00003 0.00000 -0.00553 -0.00777 1.91914 A11 1.87148 0.00003 0.00000 -0.00281 -0.00237 1.86911 A12 1.85506 0.00002 0.00000 0.00359 0.00470 1.85976 A13 2.08982 0.00000 0.00000 -0.00748 -0.00678 2.08304 A14 2.02030 -0.00004 0.00000 0.00637 0.00590 2.02620 A15 1.75064 0.00006 0.00000 -0.00644 -0.01072 1.73992 A16 2.10494 0.00006 0.00000 -0.00330 -0.00301 2.10193 A17 1.60783 -0.00007 0.00000 0.02199 0.02279 1.63062 A18 1.70219 -0.00001 0.00000 -0.00525 -0.00315 1.69903 A19 2.06056 0.00013 0.00000 0.00407 0.00292 2.06348 A20 2.10810 -0.00005 0.00000 -0.00045 0.00013 2.10823 A21 2.10171 -0.00008 0.00000 -0.00308 -0.00268 2.09904 A22 2.06227 0.00007 0.00000 0.00050 -0.00051 2.06175 A23 2.10098 -0.00004 0.00000 0.00011 0.00042 2.10141 A24 2.10798 -0.00004 0.00000 -0.00242 -0.00193 2.10605 A25 2.08863 -0.00002 0.00000 0.00898 0.00940 2.09804 A26 2.02367 -0.00003 0.00000 -0.00411 -0.00428 2.01939 A27 1.73191 0.00007 0.00000 0.01835 0.01403 1.74594 A28 2.10091 0.00006 0.00000 -0.00091 -0.00073 2.10018 A29 1.62782 -0.00009 0.00000 -0.02520 -0.02439 1.60344 A30 1.70477 -0.00002 0.00000 -0.00226 -0.00006 1.70471 A31 1.86310 0.00004 0.00000 -0.03591 -0.04510 1.81799 A32 1.57632 -0.00001 0.00000 -0.03836 -0.03526 1.54106 A33 1.87190 0.00003 0.00000 0.01740 0.01339 1.88529 A34 1.72274 -0.00005 0.00000 0.03649 0.03448 1.75721 A35 2.19625 -0.00003 0.00000 0.00388 0.00328 2.19953 A36 2.10413 0.00002 0.00000 -0.00520 -0.00430 2.09984 A37 1.86947 0.00003 0.00000 -0.00351 -0.00265 1.86683 A38 1.87688 0.00003 0.00000 -0.01061 -0.01647 1.86041 A39 1.55200 -0.00001 0.00000 0.03644 0.04057 1.59257 A40 1.76394 -0.00010 0.00000 -0.06102 -0.06121 1.70273 A41 2.19847 -0.00002 0.00000 0.00157 0.00090 2.19938 A42 1.86556 -0.00005 0.00000 0.00204 0.00225 1.86781 A43 2.09715 0.00011 0.00000 0.01113 0.01169 2.10883 A44 2.35411 -0.00004 0.00000 -0.00275 -0.00205 2.35206 A45 1.90359 0.00007 0.00000 0.00165 0.00007 1.90366 A46 2.02549 -0.00003 0.00000 0.00110 0.00184 2.02733 A47 1.60628 0.00008 0.00000 0.02303 0.01581 1.62209 A48 1.59803 -0.00014 0.00000 -0.13422 -0.13011 1.46793 A49 1.49011 0.00007 0.00000 0.15968 0.16162 1.65173 A50 2.35327 0.00003 0.00000 0.00391 0.00307 2.35634 A51 1.90214 0.00003 0.00000 0.00373 0.00184 1.90398 A52 2.02777 -0.00006 0.00000 -0.00764 -0.00494 2.02283 A53 1.88392 -0.00007 0.00000 -0.00350 -0.00265 1.88127 D1 -0.01643 -0.00002 0.00000 0.10612 0.10528 0.08885 D2 2.15169 -0.00009 0.00000 0.10315 0.09944 2.25113 D3 -2.10442 -0.00002 0.00000 0.11455 0.11342 -1.99099 D4 2.07196 0.00000 0.00000 0.11159 0.11208 2.18404 D5 -2.04311 -0.00007 0.00000 0.10862 0.10624 -1.93687 D6 -0.01603 0.00000 0.00000 0.12002 0.12023 0.10420 D7 -2.18209 0.00004 0.00000 0.10749 0.10833 -2.07376 D8 -0.01397 -0.00003 0.00000 0.10452 0.10249 0.08852 D9 2.01311 0.00004 0.00000 0.11592 0.11648 2.12958 D10 0.58466 0.00000 0.00000 -0.07636 -0.07652 0.50813 D11 -2.94831 0.00005 0.00000 -0.06615 -0.06489 -3.01320 D12 -1.14587 0.00007 0.00000 -0.06001 -0.05865 -1.20451 D13 -1.52180 -0.00003 0.00000 -0.08087 -0.08186 -1.60366 D14 1.22841 0.00002 0.00000 -0.07066 -0.07022 1.15819 D15 3.03086 0.00003 0.00000 -0.06453 -0.06399 2.96687 D16 2.74797 -0.00001 0.00000 -0.07675 -0.07810 2.66987 D17 -0.78500 0.00004 0.00000 -0.06654 -0.06646 -0.85147 D18 1.01744 0.00005 0.00000 -0.06041 -0.06023 0.95722 D19 -0.56114 0.00005 0.00000 -0.07864 -0.07793 -0.63908 D20 2.96598 0.00001 0.00000 -0.06612 -0.06699 2.89899 D21 1.15739 0.00000 0.00000 -0.05854 -0.05931 1.09809 D22 -2.72365 0.00009 0.00000 -0.08545 -0.08390 -2.80755 D23 0.80347 0.00004 0.00000 -0.07293 -0.07296 0.73051 D24 -1.00512 0.00004 0.00000 -0.06535 -0.06528 -1.07039 D25 1.54578 0.00006 0.00000 -0.08526 -0.08414 1.46163 D26 -1.21028 0.00002 0.00000 -0.07274 -0.07320 -1.28349 D27 -3.01887 0.00001 0.00000 -0.06516 -0.06552 -3.08439 D28 -1.50401 0.00013 0.00000 0.15261 0.15493 -1.34908 D29 0.69680 0.00003 0.00000 0.14818 0.14826 0.84507 D30 2.72084 0.00005 0.00000 0.14405 0.14413 2.86498 D31 0.59818 0.00005 0.00000 0.01152 0.01077 0.60895 D32 -2.71403 0.00001 0.00000 0.01473 0.01300 -2.70103 D33 -2.94786 0.00007 0.00000 0.00047 0.00127 -2.94659 D34 0.02311 0.00003 0.00000 0.00368 0.00350 0.02662 D35 -1.20193 0.00002 0.00000 0.00721 0.01096 -1.19097 D36 1.76904 -0.00002 0.00000 0.01042 0.01319 1.78223 D37 3.03121 -0.00016 0.00000 -0.13450 -0.13540 2.89581 D38 -1.01908 -0.00019 0.00000 -0.14125 -0.14263 -1.16171 D39 0.91919 -0.00017 0.00000 -0.12582 -0.12729 0.79190 D40 -1.14454 -0.00017 0.00000 -0.13802 -0.13878 -1.28332 D41 1.08836 -0.00020 0.00000 -0.14477 -0.14601 0.94235 D42 3.02663 -0.00019 0.00000 -0.12934 -0.13067 2.89596 D43 0.97168 -0.00013 0.00000 -0.13813 -0.13812 0.83356 D44 -3.07861 -0.00016 0.00000 -0.14488 -0.14535 3.05923 D45 -1.14034 -0.00014 0.00000 -0.12945 -0.13001 -1.27035 D46 -0.00614 0.00000 0.00000 0.02797 0.02793 0.02179 D47 2.97125 -0.00007 0.00000 0.01543 0.01450 2.98575 D48 -2.97776 0.00004 0.00000 0.02451 0.02543 -2.95234 D49 -0.00037 -0.00003 0.00000 0.01197 0.01199 0.01162 D50 -0.59883 -0.00003 0.00000 0.00542 0.00628 -0.59256 D51 2.95163 -0.00006 0.00000 -0.00467 -0.00525 2.94638 D52 1.19116 0.00000 0.00000 0.01345 0.00966 1.20082 D53 2.70764 0.00003 0.00000 0.01777 0.01951 2.72716 D54 -0.02508 0.00000 0.00000 0.00768 0.00799 -0.01709 D55 -1.78554 0.00006 0.00000 0.02580 0.02290 -1.76265 D56 1.12346 -0.00006 0.00000 -0.13728 -0.13608 0.98738 D57 -2.93279 -0.00007 0.00000 -0.12393 -0.12323 -3.05603 D58 -0.82877 0.00003 0.00000 -0.11038 -0.10966 -0.93843 D59 -0.98438 -0.00003 0.00000 -0.14387 -0.14241 -1.12678 D60 1.24256 -0.00005 0.00000 -0.13051 -0.12956 1.11299 D61 -2.93661 0.00005 0.00000 -0.11697 -0.11599 -3.05259 D62 -3.10054 -0.00007 0.00000 -0.13775 -0.13715 3.04549 D63 -0.87361 -0.00009 0.00000 -0.12440 -0.12431 -0.99792 D64 1.23042 0.00001 0.00000 -0.11086 -0.11074 1.11968 D65 -0.00208 -0.00015 0.00000 -0.21570 -0.21446 -0.21654 D66 -2.35772 -0.00017 0.00000 -0.21094 -0.21431 -2.57203 D67 1.89836 -0.00012 0.00000 -0.21208 -0.20492 1.69344 D68 -0.05877 0.00009 0.00000 0.16288 0.16271 0.10394 D69 -1.83597 0.00008 0.00000 0.12247 0.12188 -1.71408 D70 1.82335 -0.00003 0.00000 0.09034 0.08836 1.91171 D71 1.74554 0.00008 0.00000 0.12806 0.12840 1.87393 D72 -0.03166 0.00007 0.00000 0.08766 0.08756 0.05591 D73 -2.65552 -0.00004 0.00000 0.05553 0.05404 -2.60148 D74 -1.89408 0.00013 0.00000 0.11634 0.11942 -1.77466 D75 2.61191 0.00012 0.00000 0.07593 0.07859 2.69050 D76 -0.01196 0.00001 0.00000 0.04380 0.04507 0.03311 D77 1.21574 0.00001 0.00000 -0.04229 -0.04046 1.17528 D78 -1.92650 0.00002 0.00000 -0.05270 -0.04920 -1.97570 D79 -2.09668 0.00016 0.00000 0.14828 0.14931 -1.94737 D80 -0.45210 0.00006 0.00000 -0.01810 -0.01870 -0.47080 D81 2.68885 0.00007 0.00000 -0.02852 -0.02745 2.66140 D82 1.51137 0.00014 0.00000 0.15618 0.15511 1.66648 D83 -3.12723 0.00003 0.00000 -0.01020 -0.01290 -3.14014 D84 0.01371 0.00004 0.00000 -0.02062 -0.02165 -0.00793 D85 -1.17409 -0.00012 0.00000 -0.11129 -0.11490 -1.28899 D86 1.96736 -0.00007 0.00000 -0.08925 -0.09571 1.87165 D87 -3.13496 -0.00010 0.00000 -0.07540 -0.07377 3.07446 D88 0.00650 -0.00005 0.00000 -0.05336 -0.05458 -0.04808 D89 0.48833 -0.00016 0.00000 -0.10210 -0.10155 0.38678 D90 -2.65340 -0.00011 0.00000 -0.08006 -0.08236 -2.73577 D91 0.00211 0.00007 0.00000 0.04038 0.04080 0.04291 D92 -3.13959 0.00011 0.00000 0.05777 0.05598 -3.08361 D93 -1.59021 -0.00017 0.00000 -0.09192 -0.08540 -1.67561 D94 -0.00959 -0.00007 0.00000 -0.01298 -0.01263 -0.02222 D95 3.13150 -0.00006 0.00000 -0.02120 -0.01950 3.11200 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.432819 0.001800 NO RMS Displacement 0.100713 0.001200 NO Predicted change in Energy=-5.383913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184582 0.731354 -0.147488 2 6 0 -1.133920 -0.790259 -0.237712 3 6 0 0.203581 -1.352746 0.096627 4 6 0 1.350969 -0.662511 -0.289987 5 6 0 1.316814 0.730501 -0.280339 6 6 0 0.148310 1.354325 0.139814 7 1 0 0.240617 -2.438144 0.279732 8 1 0 -1.920311 -1.252341 0.420725 9 1 0 -1.371985 -1.106695 -1.292724 10 1 0 -1.553528 1.150864 -1.127214 11 1 0 -1.936957 1.048021 0.628977 12 1 0 2.300976 -1.191776 -0.441873 13 1 0 2.236948 1.310228 -0.435270 14 1 0 0.136461 2.439243 0.338315 15 6 0 0.360647 -0.716212 2.167319 16 1 0 1.195628 -1.411121 2.283525 17 6 0 0.444176 0.688411 2.185796 18 1 0 1.361068 1.276307 2.269804 19 6 0 -0.839356 1.193673 2.743641 20 6 0 -0.993259 -1.077468 2.670519 21 8 0 -1.591137 -2.122145 2.862360 22 8 0 -1.276515 2.296671 3.032219 23 8 0 -1.695361 0.101578 2.991733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525127 0.000000 3 C 2.515961 1.488987 0.000000 4 C 2.896927 2.488720 1.393699 0.000000 5 C 2.504922 2.884549 2.391926 1.393464 0.000000 6 C 1.499079 2.527030 2.707980 2.387205 1.389635 7 H 3.501346 2.207402 1.101357 2.170331 3.392962 8 H 2.190710 1.124931 2.150823 3.399160 3.860328 9 H 2.173732 1.126879 2.115004 2.935517 3.410257 10 H 1.127817 2.176061 3.294431 3.524965 3.022046 11 H 1.126607 2.185244 3.260212 3.818491 3.393331 12 H 3.991767 3.464305 2.171396 1.098045 2.165598 13 H 3.482066 3.976660 3.392482 2.167433 1.098514 14 H 2.213153 3.517863 3.800277 3.389789 2.166971 15 C 3.137118 2.832558 2.172006 2.649901 2.999710 16 H 4.020625 3.488395 2.402101 2.684682 3.342848 17 C 2.845859 3.248114 2.930672 2.962561 2.616312 18 H 3.552550 4.096742 3.601999 3.211175 2.608273 19 C 2.948143 3.593218 3.818200 4.176822 3.742733 20 C 3.354043 2.925761 2.851863 3.798973 4.160860 21 O 4.167365 3.404910 3.385597 4.552342 5.144932 22 O 3.545308 4.499102 4.911887 5.166961 4.489018 23 O 3.242255 3.397043 3.755354 4.542428 4.491681 6 7 8 9 10 6 C 0.000000 7 H 3.796172 0.000000 8 H 3.339583 2.468930 0.000000 9 H 3.228015 2.616458 1.804932 0.000000 10 H 2.131433 4.251991 2.882020 2.270886 0.000000 11 H 2.163664 4.125184 2.309830 2.941927 1.800500 12 H 3.384517 2.513807 4.308945 3.771183 4.562329 13 H 2.166812 4.306607 4.958053 4.427317 3.856408 14 H 1.102992 4.878851 4.226689 4.184421 2.581426 15 C 2.905681 2.557820 2.922464 3.889265 4.243110 16 H 3.652405 2.445815 3.633774 4.413033 5.074915 17 C 2.171870 3.667405 3.531685 4.315199 3.896244 18 H 2.452290 4.360383 4.536585 5.083294 4.477760 19 C 2.789481 4.519655 3.542229 4.676283 3.936418 20 C 3.690700 3.014921 2.439586 3.981404 4.438709 21 O 4.745922 3.182003 2.612757 4.282976 5.160494 22 O 3.359188 5.682988 4.453074 5.504284 4.323250 23 O 3.619660 4.189648 2.914410 4.463302 4.252862 11 12 13 14 15 11 H 0.000000 12 H 4.911566 0.000000 13 H 4.315420 2.502832 0.000000 14 H 2.513771 4.298618 2.507020 0.000000 15 C 3.279938 3.286171 3.794790 3.654095 0.000000 16 H 4.312539 2.949187 3.985215 4.441957 1.092518 17 C 2.867542 3.726587 3.235842 2.563843 1.407225 18 H 3.690717 3.785241 2.843543 2.565684 2.231922 19 C 2.386994 5.069472 4.425235 2.879107 2.328049 20 C 3.094537 4.533435 5.077525 4.368376 1.488885 21 O 3.893269 5.189613 6.108173 5.491964 2.503835 22 O 2.787630 6.085804 5.033981 3.045315 3.536356 23 O 2.556704 5.425230 5.354273 3.982572 2.361273 16 17 18 19 20 16 H 0.000000 17 C 2.232098 0.000000 18 H 2.692550 1.092415 0.000000 19 C 3.337336 1.487930 2.252381 0.000000 20 C 2.247735 2.327983 3.353161 2.277524 0.000000 21 O 2.933711 3.535458 4.540497 3.402046 1.218856 22 O 4.518822 2.502741 2.929038 1.221061 3.405272 23 O 3.338807 2.360408 3.353048 1.409597 1.409353 21 22 23 21 O 0.000000 22 O 4.433258 0.000000 23 O 2.229921 2.235063 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 0.861558 -0.624077 1.504354 2 6 0 1.069233 0.880154 1.362323 3 6 0 1.492079 1.286528 -0.006305 4 6 0 2.354633 0.462968 -0.727517 5 6 0 2.233520 -0.916366 -0.570959 6 6 0 1.241240 -1.394987 0.276030 7 1 0 1.427420 2.362169 -0.233909 8 1 0 0.138246 1.438056 1.658091 9 1 0 1.880428 1.210461 2.071348 10 1 0 1.491562 -1.008555 2.357140 11 1 0 -0.207499 -0.842221 1.785018 12 1 0 2.999408 0.876134 -1.514448 13 1 0 2.789771 -1.601110 -1.225515 14 1 0 0.989750 -2.468853 0.288452 15 6 0 -0.257058 0.659043 -1.130757 16 1 0 0.110242 1.253100 -1.970865 17 6 0 -0.327418 -0.745446 -1.078381 18 1 0 0.020741 -1.435272 -1.850582 19 6 0 -1.488035 -1.091380 -0.213954 20 6 0 -1.346476 1.181262 -0.260565 21 8 0 -1.740622 2.290589 0.055112 22 8 0 -2.032188 -2.132612 0.118800 23 8 0 -2.057157 0.095760 0.289794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214419 0.8834767 0.6778372 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 470.8724771761 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997973 0.047748 0.001158 0.042058 Ang= 7.30 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) = -0.498527110084E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 0.003830221 0.001102162 0.000915310 2 6 -0.000016728 0.002153555 0.000536602 3 6 0.000321022 -0.000114982 -0.001272221 4 6 0.000272110 -0.004832644 -0.000030059 5 6 0.001886939 0.002030019 -0.000928304 6 6 -0.009362884 0.001372403 -0.001028272 7 1 -0.000183065 -0.000527152 -0.000103550 8 1 0.000041703 0.001477616 -0.000623261 9 1 -0.000402769 0.000259563 0.000563757 10 1 0.001293712 -0.000816668 0.001250216 11 1 0.001339947 -0.000615503 -0.001373919 12 1 0.000940733 -0.000777034 -0.000189074 13 1 0.000921819 0.000512338 -0.000324116 14 1 -0.000560962 -0.000442293 0.000060601 15 6 0.000612872 -0.002209945 0.000447523 16 1 0.000218851 -0.000147542 -0.000043725 17 6 -0.001246201 0.000979036 0.000866038 18 1 -0.000381500 0.000308372 0.000016903 19 6 -0.000249387 0.001986695 0.001280717 20 6 0.001714299 0.002016311 0.000179817 21 8 -0.001562509 -0.003662865 0.000341581 22 8 0.000101578 -0.001032798 -0.001064207 23 8 0.000470199 0.000981356 0.000521643 ------------------------------------------------------------------- Cartesian Forces: Max 0.009362884 RMS 0.001710945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005940558 RMS 0.000894044 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 20 21 22 35 36 39 43 44 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05746 0.00135 0.00310 0.00751 0.01277 Eigenvalues --- 0.01372 0.01610 0.01798 0.02041 0.02415 Eigenvalues --- 0.02760 0.02911 0.03127 0.03526 0.03587 Eigenvalues --- 0.04058 0.04374 0.04440 0.04918 0.05387 Eigenvalues --- 0.06464 0.06865 0.07048 0.07455 0.07734 Eigenvalues --- 0.08026 0.08732 0.09074 0.09287 0.09970 Eigenvalues --- 0.11139 0.11803 0.12224 0.13878 0.15710 Eigenvalues --- 0.15977 0.17560 0.19462 0.20210 0.24891 Eigenvalues --- 0.25974 0.26646 0.28811 0.31560 0.33793 Eigenvalues --- 0.35253 0.35655 0.35776 0.36154 0.36173 Eigenvalues --- 0.36200 0.36429 0.36471 0.36654 0.36780 Eigenvalues --- 0.38448 0.40159 0.44752 0.51101 0.52391 Eigenvalues --- 0.64814 0.89344 0.960501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D53 D75 D32 1 0.51399 0.47220 0.17356 0.17174 -0.16407 D89 D31 D19 D50 D22 1 -0.15941 -0.15333 0.14696 0.14681 0.14325 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00418 0.00485 0.00121 -0.05746 2 R2 0.02718 -0.01629 -0.00090 0.00135 3 R3 -0.01605 0.00207 0.00060 0.00310 4 R4 -0.01398 0.00405 0.00077 0.00751 5 R5 -0.00576 -0.00850 0.00044 0.01277 6 R6 -0.00703 0.00518 0.00021 0.01372 7 R7 -0.01401 0.00202 0.00013 0.01610 8 R8 0.06581 -0.08845 0.00016 0.01798 9 R9 -0.00834 -0.00271 -0.00031 0.02041 10 R10 -0.25690 0.47220 -0.00031 0.02415 11 R11 -0.03954 0.09077 -0.00002 0.02760 12 R12 -0.00778 0.00338 0.00029 0.02911 13 R13 0.06532 -0.08103 0.00035 0.03127 14 R14 -0.00784 0.00362 -0.00025 0.03526 15 R15 -0.00856 -0.00045 0.00001 0.03587 16 R16 -0.31637 0.51399 -0.00008 0.04058 17 R17 0.22025 0.01886 0.00002 0.04374 18 R18 -0.00532 -0.00270 0.00049 0.04440 19 R19 0.00485 -0.08662 -0.00003 0.04918 20 R20 0.01747 0.01712 0.00001 0.05387 21 R21 -0.00530 -0.00683 0.00036 0.06464 22 R22 0.01532 0.01834 -0.00004 0.06865 23 R23 0.01503 0.01028 0.00002 0.07048 24 R24 -0.00324 0.02189 -0.00049 0.07455 25 R25 0.01523 0.01050 -0.00036 0.07734 26 R26 0.00309 0.01836 -0.00046 0.08026 27 A1 -0.00889 0.01227 -0.00018 0.08732 28 A2 -0.00207 -0.01099 -0.00030 0.09074 29 A3 -0.00001 0.00538 0.00047 0.09287 30 A4 -0.00871 0.00067 -0.00002 0.09970 31 A5 0.00820 -0.00285 -0.00014 0.11139 32 A6 0.01267 -0.00599 0.00026 0.11803 33 A7 -0.03747 0.02994 0.00045 0.12224 34 A8 0.03945 -0.01570 0.00023 0.13878 35 A9 -0.00611 -0.00919 0.00014 0.15710 36 A10 -0.02586 0.00315 -0.00018 0.15977 37 A11 0.03059 -0.02519 -0.00002 0.17560 38 A12 0.00140 0.01589 -0.00146 0.19462 39 A13 -0.03663 0.03745 0.00039 0.20210 40 A14 -0.00924 0.00273 -0.00057 0.24891 41 A15 0.05504 -0.04919 -0.00204 0.25974 42 A16 -0.01929 0.02435 -0.00142 0.26646 43 A17 0.10425 -0.07476 -0.00549 0.28811 44 A18 0.00153 -0.03564 0.00209 0.31560 45 A19 -0.02670 0.02138 -0.00143 0.33793 46 A20 0.00962 0.00966 -0.00131 0.35253 47 A21 0.01925 -0.03217 0.00041 0.35655 48 A22 -0.02828 0.01873 -0.00196 0.35776 49 A23 0.01650 -0.03265 0.00098 0.36154 50 A24 0.01354 0.01021 -0.00001 0.36173 51 A25 -0.03754 0.04082 0.00003 0.36200 52 A26 -0.01110 0.00923 -0.00190 0.36429 53 A27 0.03561 -0.05160 0.00223 0.36471 54 A28 -0.01419 0.01064 0.00081 0.36654 55 A29 0.09140 -0.07231 -0.00070 0.36780 56 A30 0.03518 -0.03324 0.00038 0.38448 57 A31 -0.03621 0.06849 0.00539 0.40159 58 A32 0.09235 -0.06347 0.00207 0.44752 59 A33 -0.00746 -0.00435 0.00112 0.51101 60 A34 0.08611 -0.07081 -0.00307 0.52391 61 A35 -0.04949 0.03775 0.00273 0.64814 62 A36 -0.02120 0.00768 0.00418 0.89344 63 A37 -0.01715 0.02451 0.00159 0.96050 64 A38 0.02430 -0.02189 0.000001000.00000 65 A39 0.06949 -0.08908 0.000001000.00000 66 A40 0.07449 -0.03878 0.000001000.00000 67 A41 -0.05374 0.05053 0.000001000.00000 68 A42 -0.00132 0.01309 0.000001000.00000 69 A43 -0.02744 0.01143 0.000001000.00000 70 A44 -0.02932 0.01103 0.000001000.00000 71 A45 0.01831 -0.01278 0.000001000.00000 72 A46 0.01107 0.00146 0.000001000.00000 73 A47 -0.09490 0.04934 0.000001000.00000 74 A48 0.02639 -0.03974 0.000001000.00000 75 A49 0.07480 0.00211 0.000001000.00000 76 A50 -0.03019 0.01203 0.000001000.00000 77 A51 0.02481 -0.01885 0.000001000.00000 78 A52 0.00544 0.00675 0.000001000.00000 79 A53 -0.02279 -0.00438 0.000001000.00000 80 D1 0.00722 -0.00432 0.000001000.00000 81 D2 -0.02425 0.00994 0.000001000.00000 82 D3 -0.00328 0.01464 0.000001000.00000 83 D4 -0.01112 -0.00315 0.000001000.00000 84 D5 -0.04259 0.01111 0.000001000.00000 85 D6 -0.02162 0.01581 0.000001000.00000 86 D7 0.00297 -0.01367 0.000001000.00000 87 D8 -0.02850 0.00059 0.000001000.00000 88 D9 -0.00753 0.00529 0.000001000.00000 89 D10 0.13634 -0.13757 0.000001000.00000 90 D11 -0.04038 0.03240 0.000001000.00000 91 D12 0.01590 -0.03081 0.000001000.00000 92 D13 0.15060 -0.13194 0.000001000.00000 93 D14 -0.02613 0.03803 0.000001000.00000 94 D15 0.03015 -0.02518 0.000001000.00000 95 D16 0.13610 -0.12371 0.000001000.00000 96 D17 -0.04063 0.04626 0.000001000.00000 97 D18 0.01565 -0.01695 0.000001000.00000 98 D19 -0.17861 0.14696 0.000001000.00000 99 D20 -0.00367 -0.02747 0.000001000.00000 100 D21 -0.03264 0.03945 0.000001000.00000 101 D22 -0.18314 0.14325 0.000001000.00000 102 D23 -0.00820 -0.03119 0.000001000.00000 103 D24 -0.03717 0.03574 0.000001000.00000 104 D25 -0.18829 0.13666 0.000001000.00000 105 D26 -0.01335 -0.03777 0.000001000.00000 106 D27 -0.04232 0.02915 0.000001000.00000 107 D28 0.03277 -0.00194 0.000001000.00000 108 D29 -0.00587 0.02760 0.000001000.00000 109 D30 0.01785 0.00822 0.000001000.00000 110 D31 0.21351 -0.15333 0.000001000.00000 111 D32 0.22982 -0.16407 0.000001000.00000 112 D33 0.03292 0.02402 0.000001000.00000 113 D34 0.04922 0.01329 0.000001000.00000 114 D35 0.09489 -0.05911 0.000001000.00000 115 D36 0.11120 -0.06984 0.000001000.00000 116 D37 0.02519 -0.01305 0.000001000.00000 117 D38 0.00629 0.00194 0.000001000.00000 118 D39 0.02161 -0.00267 0.000001000.00000 119 D40 0.02124 -0.00037 0.000001000.00000 120 D41 0.00233 0.01462 0.000001000.00000 121 D42 0.01765 0.01001 0.000001000.00000 122 D43 0.02133 0.00515 0.000001000.00000 123 D44 0.00243 0.02015 0.000001000.00000 124 D45 0.01775 0.01554 0.000001000.00000 125 D46 -0.05450 -0.00029 0.000001000.00000 126 D47 -0.04210 -0.02244 0.000001000.00000 127 D48 -0.06979 0.00624 0.000001000.00000 128 D49 -0.05739 -0.01591 0.000001000.00000 129 D50 -0.11466 0.14681 0.000001000.00000 130 D51 0.06993 -0.03117 0.000001000.00000 131 D52 -0.02401 0.04953 0.000001000.00000 132 D53 -0.12740 0.17356 0.000001000.00000 133 D54 0.05719 -0.00442 0.000001000.00000 134 D55 -0.03674 0.07629 0.000001000.00000 135 D56 0.00860 0.01214 0.000001000.00000 136 D57 -0.01524 0.02538 0.000001000.00000 137 D58 -0.02344 0.01783 0.000001000.00000 138 D59 0.02125 -0.00587 0.000001000.00000 139 D60 -0.00260 0.00737 0.000001000.00000 140 D61 -0.01079 -0.00018 0.000001000.00000 141 D62 0.01533 0.00004 0.000001000.00000 142 D63 -0.00851 0.01329 0.000001000.00000 143 D64 -0.01671 0.00574 0.000001000.00000 144 D65 -0.04541 0.03503 0.000001000.00000 145 D66 -0.02321 0.02638 0.000001000.00000 146 D67 -0.02410 0.02136 0.000001000.00000 147 D68 -0.01662 -0.01137 0.000001000.00000 148 D69 -0.10272 0.10037 0.000001000.00000 149 D70 0.07517 -0.05802 0.000001000.00000 150 D71 0.07612 -0.08096 0.000001000.00000 151 D72 -0.00998 0.03078 0.000001000.00000 152 D73 0.16791 -0.12761 0.000001000.00000 153 D74 -0.10356 0.05999 0.000001000.00000 154 D75 -0.18966 0.17174 0.000001000.00000 155 D76 -0.01177 0.01335 0.000001000.00000 156 D77 -0.04317 -0.00862 0.000001000.00000 157 D78 -0.03499 -0.01922 0.000001000.00000 158 D79 -0.14282 0.11452 0.000001000.00000 159 D80 -0.19906 0.10710 0.000001000.00000 160 D81 -0.19089 0.09650 0.000001000.00000 161 D82 0.03448 -0.02684 0.000001000.00000 162 D83 -0.02177 -0.03426 0.000001000.00000 163 D84 -0.01359 -0.04486 0.000001000.00000 164 D85 0.09048 -0.03264 0.000001000.00000 165 D86 0.08612 -0.01200 0.000001000.00000 166 D87 0.03682 0.00211 0.000001000.00000 167 D88 0.03245 0.02275 0.000001000.00000 168 D89 0.21290 -0.15941 0.000001000.00000 169 D90 0.20853 -0.13877 0.000001000.00000 170 D91 -0.04151 -0.05132 0.000001000.00000 171 D92 -0.04444 -0.03515 0.000001000.00000 172 D93 0.10617 0.00761 0.000001000.00000 173 D94 0.03441 0.05877 0.000001000.00000 174 D95 0.04059 0.05050 0.000001000.00000 RFO step: Lambda0=2.564213471D-05 Lambda=-9.18789391D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04317837 RMS(Int)= 0.00098845 Iteration 2 RMS(Cart)= 0.00126268 RMS(Int)= 0.00036127 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00036127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88207 -0.00142 0.00000 -0.00673 -0.00679 2.87528 R2 2.83285 -0.00594 0.00000 -0.01843 -0.01834 2.81450 R3 2.13127 -0.00181 0.00000 -0.00383 -0.00383 2.12744 R4 2.12898 -0.00201 0.00000 -0.00497 -0.00497 2.12401 R5 2.81378 0.00068 0.00000 0.00084 0.00057 2.81435 R6 2.12581 -0.00038 0.00000 -0.00161 -0.00123 2.12458 R7 2.12949 -0.00052 0.00000 -0.00116 -0.00116 2.12834 R8 2.63371 -0.00022 0.00000 0.00171 0.00182 2.63553 R9 2.08126 0.00050 0.00000 0.00149 0.00149 2.08275 R10 4.10450 0.00117 0.00000 -0.00377 -0.00431 4.10019 R11 2.63327 0.00408 0.00000 0.00660 0.00694 2.64021 R12 2.07500 0.00121 0.00000 0.00274 0.00274 2.07774 R13 2.62603 0.00395 0.00000 0.00964 0.00986 2.63589 R14 2.07589 0.00109 0.00000 0.00207 0.00207 2.07796 R15 2.08435 -0.00042 0.00000 -0.00133 -0.00133 2.08302 R16 4.10424 0.00131 0.00000 -0.00226 -0.00229 4.10195 R17 4.61015 0.00007 0.00000 -0.00840 -0.00798 4.60217 R18 2.06456 0.00026 0.00000 0.00039 0.00039 2.06495 R19 2.65927 0.00274 0.00000 0.00617 0.00580 2.66507 R20 2.81358 0.00010 0.00000 -0.00078 -0.00091 2.81267 R21 2.06436 -0.00015 0.00000 0.00009 0.00009 2.06446 R22 2.81178 -0.00001 0.00000 0.00002 -0.00014 2.81164 R23 2.30747 -0.00122 0.00000 -0.00134 -0.00134 2.30613 R24 2.66375 -0.00052 0.00000 -0.00042 -0.00044 2.66331 R25 2.30330 0.00396 0.00000 0.00338 0.00338 2.30669 R26 2.66329 0.00094 0.00000 0.00092 0.00107 2.66436 A1 1.97840 0.00178 0.00000 0.00441 0.00385 1.98225 A2 1.90772 -0.00050 0.00000 -0.00281 -0.00268 1.90504 A3 1.92132 -0.00057 0.00000 -0.00175 -0.00155 1.91977 A4 1.87840 -0.00070 0.00000 -0.00479 -0.00435 1.87405 A5 1.92292 -0.00058 0.00000 0.00090 0.00081 1.92373 A6 1.85010 0.00049 0.00000 0.00392 0.00383 1.85393 A7 1.97518 0.00044 0.00000 0.00526 0.00501 1.98018 A8 1.93047 -0.00020 0.00000 -0.00698 -0.00669 1.92378 A9 1.90554 -0.00015 0.00000 -0.00189 -0.00180 1.90374 A10 1.91914 0.00013 0.00000 0.00635 0.00591 1.92504 A11 1.86911 -0.00008 0.00000 0.00242 0.00254 1.87165 A12 1.85976 -0.00016 0.00000 -0.00560 -0.00543 1.85433 A13 2.08304 -0.00021 0.00000 0.00265 0.00275 2.08579 A14 2.02620 0.00064 0.00000 -0.00193 -0.00203 2.02417 A15 1.73992 -0.00099 0.00000 0.00334 0.00253 1.74245 A16 2.10193 -0.00045 0.00000 0.00052 0.00062 2.10255 A17 1.63062 0.00095 0.00000 -0.00760 -0.00743 1.62319 A18 1.69903 0.00004 0.00000 0.00144 0.00183 1.70087 A19 2.06348 -0.00112 0.00000 -0.00268 -0.00294 2.06054 A20 2.10823 0.00031 0.00000 -0.00016 -0.00003 2.10820 A21 2.09904 0.00084 0.00000 0.00294 0.00304 2.10208 A22 2.06175 -0.00045 0.00000 -0.00014 -0.00031 2.06144 A23 2.10141 0.00015 0.00000 0.00053 0.00057 2.10198 A24 2.10605 0.00034 0.00000 0.00114 0.00120 2.10726 A25 2.09804 -0.00038 0.00000 -0.00600 -0.00596 2.09208 A26 2.01939 0.00014 0.00000 0.00124 0.00126 2.02065 A27 1.74594 0.00000 0.00000 -0.00068 -0.00154 1.74440 A28 2.10018 0.00022 0.00000 0.00256 0.00259 2.10277 A29 1.60344 0.00011 0.00000 0.00839 0.00863 1.61207 A30 1.70471 -0.00005 0.00000 -0.00219 -0.00185 1.70286 A31 1.81799 0.00053 0.00000 0.02576 0.02401 1.84200 A32 1.54106 -0.00039 0.00000 0.01530 0.01581 1.55687 A33 1.88529 -0.00008 0.00000 -0.00505 -0.00566 1.87963 A34 1.75721 0.00054 0.00000 -0.00870 -0.00911 1.74811 A35 2.19953 0.00093 0.00000 -0.00096 -0.00110 2.19843 A36 2.09984 0.00000 0.00000 0.00026 0.00045 2.10029 A37 1.86683 -0.00090 0.00000 -0.00100 -0.00085 1.86598 A38 1.86041 -0.00027 0.00000 0.01036 0.00940 1.86981 A39 1.59257 0.00013 0.00000 -0.01809 -0.01741 1.57516 A40 1.70273 -0.00018 0.00000 0.02329 0.02321 1.72594 A41 2.19938 0.00035 0.00000 -0.00124 -0.00129 2.19808 A42 1.86781 0.00041 0.00000 0.00069 0.00065 1.86846 A43 2.10883 -0.00065 0.00000 -0.00546 -0.00535 2.10348 A44 2.35206 0.00018 0.00000 0.00149 0.00158 2.35364 A45 1.90366 -0.00029 0.00000 -0.00054 -0.00083 1.90283 A46 2.02733 0.00012 0.00000 -0.00071 -0.00062 2.02671 A47 1.62209 -0.00062 0.00000 -0.00721 -0.00850 1.61359 A48 1.46793 0.00077 0.00000 0.05345 0.05426 1.52218 A49 1.65173 -0.00047 0.00000 -0.06699 -0.06661 1.58512 A50 2.35634 -0.00028 0.00000 -0.00241 -0.00257 2.35377 A51 1.90398 0.00007 0.00000 0.00004 -0.00029 1.90369 A52 2.02283 0.00021 0.00000 0.00240 0.00289 2.02572 A53 1.88127 0.00071 0.00000 0.00223 0.00232 1.88359 D1 0.08885 -0.00019 0.00000 -0.05274 -0.05297 0.03588 D2 2.25113 0.00015 0.00000 -0.04586 -0.04665 2.20448 D3 -1.99099 -0.00026 0.00000 -0.05786 -0.05813 -2.04913 D4 2.18404 -0.00027 0.00000 -0.05792 -0.05786 2.12617 D5 -1.93687 0.00007 0.00000 -0.05103 -0.05154 -1.98841 D6 0.10420 -0.00033 0.00000 -0.06303 -0.06303 0.04117 D7 -2.07376 -0.00029 0.00000 -0.05581 -0.05567 -2.12943 D8 0.08852 0.00005 0.00000 -0.04892 -0.04935 0.03917 D9 2.12958 -0.00036 0.00000 -0.06092 -0.06083 2.06875 D10 0.50813 0.00004 0.00000 0.03998 0.03989 0.54802 D11 -3.01320 0.00003 0.00000 0.03453 0.03474 -2.97846 D12 -1.20451 0.00002 0.00000 0.03202 0.03216 -1.17235 D13 -1.60366 0.00004 0.00000 0.04407 0.04386 -1.55980 D14 1.15819 0.00003 0.00000 0.03862 0.03872 1.19691 D15 2.96687 0.00001 0.00000 0.03611 0.03614 3.00301 D16 2.66987 0.00015 0.00000 0.04160 0.04131 2.71118 D17 -0.85147 0.00014 0.00000 0.03616 0.03617 -0.81530 D18 0.95722 0.00012 0.00000 0.03365 0.03359 0.99081 D19 -0.63908 -0.00027 0.00000 0.03766 0.03774 -0.60133 D20 2.89899 -0.00011 0.00000 0.03433 0.03413 2.93312 D21 1.09809 0.00020 0.00000 0.03142 0.03124 1.12933 D22 -2.80755 -0.00043 0.00000 0.03811 0.03831 -2.76925 D23 0.73051 -0.00026 0.00000 0.03478 0.03470 0.76521 D24 -1.07039 0.00004 0.00000 0.03187 0.03181 -1.03859 D25 1.46163 -0.00025 0.00000 0.04014 0.04028 1.50192 D26 -1.28349 -0.00009 0.00000 0.03681 0.03667 -1.24682 D27 -3.08439 0.00021 0.00000 0.03390 0.03378 -3.05061 D28 -1.34908 -0.00021 0.00000 -0.06984 -0.06954 -1.41863 D29 0.84507 0.00030 0.00000 -0.06349 -0.06365 0.78142 D30 2.86498 0.00018 0.00000 -0.06049 -0.06066 2.80432 D31 0.60895 -0.00066 0.00000 -0.00548 -0.00569 0.60326 D32 -2.70103 -0.00037 0.00000 -0.00460 -0.00492 -2.70595 D33 -2.94659 -0.00057 0.00000 -0.00253 -0.00249 -2.94908 D34 0.02662 -0.00028 0.00000 -0.00165 -0.00172 0.02490 D35 -1.19097 -0.00002 0.00000 -0.00538 -0.00476 -1.19573 D36 1.78223 0.00027 0.00000 -0.00450 -0.00399 1.77825 D37 2.89581 0.00054 0.00000 0.05557 0.05538 2.95119 D38 -1.16171 0.00137 0.00000 0.05940 0.05911 -1.10260 D39 0.79190 0.00058 0.00000 0.05289 0.05250 0.84440 D40 -1.28332 0.00038 0.00000 0.05709 0.05690 -1.22642 D41 0.94235 0.00121 0.00000 0.06092 0.06063 1.00297 D42 2.89596 0.00042 0.00000 0.05441 0.05402 2.94998 D43 0.83356 0.00010 0.00000 0.05641 0.05641 0.88997 D44 3.05923 0.00093 0.00000 0.06024 0.06014 3.11936 D45 -1.27035 0.00014 0.00000 0.05373 0.05353 -1.21682 D46 0.02179 -0.00008 0.00000 -0.01313 -0.01310 0.00869 D47 2.98575 0.00016 0.00000 -0.00341 -0.00351 2.98224 D48 -2.95234 -0.00032 0.00000 -0.01370 -0.01356 -2.96589 D49 0.01162 -0.00007 0.00000 -0.00398 -0.00397 0.00765 D50 -0.59256 0.00017 0.00000 -0.00506 -0.00482 -0.59738 D51 2.94638 0.00020 0.00000 0.00105 0.00098 2.94736 D52 1.20082 0.00016 0.00000 -0.00178 -0.00243 1.19839 D53 2.72716 -0.00006 0.00000 -0.01474 -0.01437 2.71279 D54 -0.01709 -0.00003 0.00000 -0.00863 -0.00857 -0.02566 D55 -1.76265 -0.00006 0.00000 -0.01146 -0.01198 -1.77463 D56 0.98738 -0.00049 0.00000 0.05128 0.05148 1.03886 D57 -3.05603 -0.00014 0.00000 0.04549 0.04559 -3.01044 D58 -0.93843 -0.00080 0.00000 0.03937 0.03946 -0.89897 D59 -1.12678 -0.00013 0.00000 0.05563 0.05585 -1.07093 D60 1.11299 0.00023 0.00000 0.04984 0.04997 1.16296 D61 -3.05259 -0.00043 0.00000 0.04372 0.04384 -3.00876 D62 3.04549 -0.00036 0.00000 0.05181 0.05191 3.09741 D63 -0.99792 -0.00001 0.00000 0.04602 0.04603 -0.95189 D64 1.11968 -0.00067 0.00000 0.03990 0.03990 1.15958 D65 -0.21654 0.00050 0.00000 0.09110 0.09125 -0.12529 D66 -2.57203 0.00075 0.00000 0.09448 0.09382 -2.47821 D67 1.69344 0.00047 0.00000 0.08483 0.08596 1.77940 D68 0.10394 0.00032 0.00000 -0.06444 -0.06451 0.03943 D69 -1.71408 0.00020 0.00000 -0.04832 -0.04846 -1.76254 D70 1.91171 0.00017 0.00000 -0.03425 -0.03462 1.87709 D71 1.87393 0.00018 0.00000 -0.04869 -0.04865 1.82528 D72 0.05591 0.00006 0.00000 -0.03256 -0.03260 0.02331 D73 -2.60148 0.00003 0.00000 -0.01850 -0.01876 -2.62025 D74 -1.77466 0.00014 0.00000 -0.05200 -0.05147 -1.82613 D75 2.69050 0.00002 0.00000 -0.03587 -0.03542 2.65508 D76 0.03311 -0.00001 0.00000 -0.02181 -0.02158 0.01152 D77 1.17528 -0.00015 0.00000 0.01278 0.01303 1.18831 D78 -1.97570 0.00009 0.00000 0.01792 0.01846 -1.95724 D79 -1.94737 -0.00048 0.00000 -0.06867 -0.06849 -2.01586 D80 -0.47080 -0.00001 0.00000 -0.00014 -0.00027 -0.47107 D81 2.66140 0.00023 0.00000 0.00500 0.00515 2.66656 D82 1.66648 -0.00080 0.00000 -0.06519 -0.06534 1.60113 D83 -3.14014 -0.00032 0.00000 0.00334 0.00287 -3.13727 D84 -0.00793 -0.00008 0.00000 0.00848 0.00830 0.00036 D85 -1.28899 0.00028 0.00000 0.06548 0.06490 -1.22409 D86 1.87165 -0.00015 0.00000 0.04849 0.04742 1.91907 D87 3.07446 0.00053 0.00000 0.04545 0.04572 3.12019 D88 -0.04808 0.00011 0.00000 0.02846 0.02824 -0.01984 D89 0.38678 0.00019 0.00000 0.05734 0.05743 0.44420 D90 -2.73577 -0.00024 0.00000 0.04035 0.03995 -2.69582 D91 0.04291 -0.00015 0.00000 -0.02298 -0.02290 0.02001 D92 -3.08361 -0.00049 0.00000 -0.03645 -0.03673 -3.12035 D93 -1.67561 0.00097 0.00000 0.04073 0.04176 -1.63385 D94 -0.02222 0.00015 0.00000 0.00935 0.00941 -0.01281 D95 3.11200 0.00033 0.00000 0.01337 0.01366 3.12566 Item Value Threshold Converged? Maximum Force 0.005941 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.184985 0.001800 NO RMS Displacement 0.043196 0.001200 NO Predicted change in Energy=-5.379706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161936 0.765410 -0.171976 2 6 0 -1.148591 -0.755407 -0.216747 3 6 0 0.180899 -1.346201 0.101682 4 6 0 1.340920 -0.679408 -0.291791 5 6 0 1.331837 0.717655 -0.280535 6 6 0 0.167191 1.364029 0.133483 7 1 0 0.195259 -2.433310 0.282551 8 1 0 -1.934962 -1.171388 0.470699 9 1 0 -1.425131 -1.095560 -1.254195 10 1 0 -1.486693 1.161568 -1.174473 11 1 0 -1.928007 1.121372 0.569479 12 1 0 2.279889 -1.229107 -0.450068 13 1 0 2.262514 1.282006 -0.437018 14 1 0 0.170168 2.448089 0.333090 15 6 0 0.381946 -0.714502 2.167657 16 1 0 1.243005 -1.379267 2.271140 17 6 0 0.417460 0.695260 2.183327 18 1 0 1.313181 1.313077 2.280586 19 6 0 -0.883663 1.158416 2.736749 20 6 0 -0.948781 -1.120022 2.696864 21 8 0 -1.504759 -2.186991 2.902887 22 8 0 -1.374405 2.247744 2.985343 23 8 0 -1.688058 0.036295 3.019767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521535 0.000000 3 C 2.517339 1.489287 0.000000 4 C 2.892428 2.491801 1.394662 0.000000 5 C 2.496592 2.885569 2.393794 1.397138 0.000000 6 C 1.489372 2.519117 2.710451 2.394605 1.394852 7 H 3.504337 2.206941 1.102146 2.172229 3.396683 8 H 2.182151 1.124278 2.154902 3.399241 3.847702 9 H 2.168796 1.126267 2.116732 2.958114 3.440441 10 H 1.125792 2.169412 3.270832 3.487652 2.990033 11 H 1.123979 2.178977 3.279517 3.830206 3.392948 12 H 3.987681 3.468906 2.173453 1.099493 2.171964 13 H 3.473324 3.979348 3.395702 2.171997 1.099609 14 H 2.204768 3.507682 3.801355 3.397407 2.172651 15 C 3.169794 2.833655 2.169727 2.640027 2.991155 16 H 4.043785 3.506924 2.415722 2.658572 3.303940 17 C 2.836700 3.212056 2.925195 2.978036 2.628156 18 H 3.527210 4.071317 3.619592 3.253904 2.629490 19 C 2.948317 3.529313 3.788137 4.183112 3.769180 20 C 3.439554 2.943127 2.839420 3.790637 4.176504 21 O 4.276562 3.450855 3.375666 4.536150 5.159207 22 O 3.494442 4.395827 4.863221 5.165348 4.508978 23 O 3.315967 3.375328 3.730887 4.544596 4.525043 6 7 8 9 10 6 C 0.000000 7 H 3.800367 0.000000 8 H 3.310755 2.483080 0.000000 9 H 3.242023 2.603234 1.800261 0.000000 10 H 2.118270 4.227887 2.889675 2.259374 0.000000 11 H 2.153794 4.150464 2.294897 2.914354 1.799373 12 H 3.395347 2.516450 4.314640 3.793630 4.519649 13 H 2.173150 4.312180 4.945897 4.463107 3.822944 14 H 1.102287 4.881725 4.189405 4.197844 2.583228 15 C 2.916209 2.557885 2.908002 3.888419 4.263952 16 H 3.640416 2.482593 3.658453 4.430285 5.077336 17 C 2.170656 3.667461 3.457073 4.291705 3.888195 18 H 2.434326 4.390594 4.471989 5.078835 4.449683 19 C 2.814883 4.481926 3.415874 4.615326 3.957438 20 C 3.739897 2.976988 2.435364 3.979746 4.525733 21 O 4.803619 3.133192 2.670592 4.298708 5.276177 22 O 3.360146 5.628605 4.281136 5.399439 4.300751 23 O 3.679057 4.139829 2.831467 4.429106 4.347234 11 12 13 14 15 11 H 0.000000 12 H 4.926522 0.000000 13 H 4.312692 2.511207 0.000000 14 H 2.493671 4.311152 2.516094 0.000000 15 C 3.355665 3.274063 3.782448 3.662304 0.000000 16 H 4.382256 2.915930 3.931398 4.422179 1.092723 17 C 2.878766 3.755876 3.258022 2.560653 1.410296 18 H 3.670142 3.854050 2.878814 2.527345 2.234061 19 C 2.406053 5.085680 4.470627 2.924277 2.330977 20 C 3.241682 4.509922 5.089536 4.423900 1.488403 21 O 4.070528 5.146203 6.114021 5.558165 2.503686 22 O 2.722424 6.102820 5.086491 3.075759 3.539531 23 O 2.690517 5.420850 5.395200 4.060540 2.361082 16 17 18 19 20 16 H 0.000000 17 C 2.234479 0.000000 18 H 2.693275 1.092463 0.000000 19 C 3.343553 1.487854 2.249029 0.000000 20 C 2.247750 2.329288 3.348094 2.279718 0.000000 21 O 2.932870 3.538369 4.536355 3.406627 1.220647 22 O 4.529474 2.502842 2.931451 1.220353 3.406791 23 O 3.339969 2.359464 3.344249 1.409363 1.409918 21 22 23 21 O 0.000000 22 O 4.437417 0.000000 23 O 2.233890 2.233846 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 0.928160 -0.714827 1.462416 2 6 0 1.006646 0.803898 1.413600 3 6 0 1.415856 1.333895 0.083327 4 6 0 2.326476 0.616009 -0.691588 5 6 0 2.281759 -0.779241 -0.634390 6 6 0 1.322483 -1.373005 0.185881 7 1 0 1.290693 2.419052 -0.063282 8 1 0 0.025500 1.254077 1.727754 9 1 0 1.769725 1.157317 2.162787 10 1 0 1.620707 -1.094841 2.264524 11 1 0 -0.106153 -1.036781 1.762201 12 1 0 2.949031 1.123066 -1.442723 13 1 0 2.874322 -1.384733 -1.335380 14 1 0 1.128130 -2.456324 0.125179 15 6 0 -0.279255 0.691466 -1.108981 16 1 0 0.080587 1.316685 -1.929748 17 6 0 -0.305546 -0.718482 -1.091957 18 1 0 0.049240 -1.376098 -1.888916 19 6 0 -1.450027 -1.123228 -0.231694 20 6 0 -1.398871 1.155875 -0.245194 21 8 0 -1.834090 2.246555 0.087944 22 8 0 -1.936002 -2.189643 0.108673 23 8 0 -2.075892 0.033642 0.274518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200365 0.8812483 0.6757755 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 470.5901179230 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999582 -0.021242 -0.000677 -0.019606 Ang= -3.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503644481415E-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 -0.000302974 0.000102312 0.000105829 2 6 -0.000324297 -0.000451353 -0.000052860 3 6 0.000350437 0.000011939 0.000180184 4 6 -0.000052447 0.000526284 0.000063885 5 6 -0.000279679 -0.000347002 -0.000139830 6 6 0.000883280 0.000010200 0.000171707 7 1 -0.000088882 -0.000024000 -0.000085412 8 1 0.000273058 0.000371792 0.000128409 9 1 -0.000080035 -0.000136745 -0.000051839 10 1 0.000003889 0.000064782 -0.000247668 11 1 -0.000139261 0.000094736 0.000031940 12 1 -0.000045387 0.000090227 -0.000008531 13 1 -0.000060070 -0.000095275 0.000101818 14 1 0.000100327 0.000052367 0.000009485 15 6 0.000029208 -0.000071386 0.000000929 16 1 0.000007785 0.000051615 -0.000062364 17 6 -0.000165074 -0.000103596 -0.000194202 18 1 -0.000071494 0.000090021 0.000009332 19 6 0.000161215 -0.000308722 -0.000224914 20 6 -0.000116658 -0.000162826 0.000204786 21 8 0.000104437 0.000205886 -0.000039345 22 8 -0.000153154 0.000390526 0.000060385 23 8 -0.000034224 -0.000361783 0.000038276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883280 RMS 0.000209548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423058 RMS 0.000092458 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 19 20 22 23 24 25 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05910 0.00147 0.00304 0.00714 0.01253 Eigenvalues --- 0.01399 0.01678 0.01815 0.02036 0.02415 Eigenvalues --- 0.02760 0.02908 0.03126 0.03505 0.03585 Eigenvalues --- 0.04017 0.04375 0.04469 0.04915 0.05382 Eigenvalues --- 0.06494 0.06856 0.07040 0.07437 0.07798 Eigenvalues --- 0.08006 0.08681 0.09087 0.09291 0.09985 Eigenvalues --- 0.11141 0.11847 0.12245 0.13911 0.15729 Eigenvalues --- 0.15986 0.17564 0.19484 0.20236 0.24896 Eigenvalues --- 0.25986 0.26830 0.28875 0.31559 0.33813 Eigenvalues --- 0.35259 0.35655 0.35786 0.36155 0.36173 Eigenvalues --- 0.36200 0.36438 0.36490 0.36656 0.36784 Eigenvalues --- 0.38437 0.40242 0.44740 0.51108 0.52447 Eigenvalues --- 0.64907 0.89391 0.960541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D75 D53 D32 1 0.51608 0.47571 0.17333 0.17223 -0.16175 D89 D31 D19 D50 D90 1 -0.16034 -0.15166 0.14636 0.14329 -0.14253 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00416 0.00349 -0.00010 -0.05910 2 R2 0.02715 -0.01617 0.00040 0.00147 3 R3 -0.01611 0.00145 -0.00004 0.00304 4 R4 -0.01397 0.00319 0.00005 0.00714 5 R5 -0.00352 -0.01105 -0.00005 0.01253 6 R6 -0.00820 0.00565 -0.00001 0.01399 7 R7 -0.01429 0.00154 0.00003 0.01678 8 R8 0.06625 -0.08910 -0.00002 0.01815 9 R9 -0.00865 -0.00273 -0.00001 0.02036 10 R10 -0.25902 0.47571 0.00006 0.02415 11 R11 -0.04018 0.09375 -0.00002 0.02760 12 R12 -0.00815 0.00361 0.00001 0.02908 13 R13 0.06508 -0.08174 0.00003 0.03126 14 R14 -0.00816 0.00409 -0.00002 0.03505 15 R15 -0.00867 -0.00035 0.00000 0.03585 16 R16 -0.31840 0.51608 0.00005 0.04017 17 R17 0.21558 0.02941 -0.00007 0.04375 18 R18 -0.00549 -0.00257 -0.00015 0.04469 19 R19 0.00456 -0.08811 0.00003 0.04915 20 R20 0.01701 0.01779 0.00000 0.05382 21 R21 -0.00546 -0.00683 -0.00005 0.06494 22 R22 0.01573 0.01815 -0.00004 0.06856 23 R23 0.01528 0.00923 0.00002 0.07040 24 R24 -0.00254 0.02029 0.00000 0.07437 25 R25 0.01515 0.01043 -0.00005 0.07798 26 R26 0.00334 0.01816 -0.00012 0.08006 27 A1 -0.00963 0.01427 -0.00016 0.08681 28 A2 -0.00098 -0.01234 -0.00006 0.09087 29 A3 -0.00071 0.00476 -0.00014 0.09291 30 A4 -0.00902 -0.00061 0.00001 0.09985 31 A5 0.00902 -0.00296 -0.00005 0.11141 32 A6 0.01254 -0.00472 0.00017 0.11847 33 A7 -0.03700 0.02831 -0.00005 0.12245 34 A8 0.03689 -0.01395 0.00000 0.13911 35 A9 -0.00507 -0.00947 0.00001 0.15729 36 A10 -0.02437 0.00448 -0.00008 0.15986 37 A11 0.02970 -0.02525 -0.00001 0.17564 38 A12 0.00218 0.01465 0.00014 0.19484 39 A13 -0.03622 0.03650 -0.00014 0.20236 40 A14 -0.00910 0.00349 0.00010 0.24896 41 A15 0.05521 -0.04928 0.00040 0.25986 42 A16 -0.01946 0.02261 0.00014 0.26830 43 A17 0.10378 -0.07204 0.00038 0.28875 44 A18 0.00218 -0.03486 -0.00006 0.31559 45 A19 -0.02640 0.02132 -0.00002 0.33813 46 A20 0.00960 0.00946 0.00020 0.35259 47 A21 0.01904 -0.03183 0.00007 0.35655 48 A22 -0.02842 0.01689 0.00027 0.35786 49 A23 0.01659 -0.03164 -0.00003 0.36155 50 A24 0.01356 0.01088 0.00006 0.36173 51 A25 -0.03821 0.04051 -0.00002 0.36200 52 A26 -0.01121 0.00809 -0.00001 0.36438 53 A27 0.03733 -0.04864 -0.00023 0.36490 54 A28 -0.01492 0.01226 -0.00005 0.36656 55 A29 0.09019 -0.07348 -0.00007 0.36784 56 A30 0.03619 -0.03308 -0.00022 0.38437 57 A31 -0.03690 0.06773 -0.00042 0.40242 58 A32 0.09252 -0.06426 -0.00023 0.44740 59 A33 -0.00682 -0.00663 -0.00009 0.51108 60 A34 0.08593 -0.06756 0.00020 0.52447 61 A35 -0.05062 0.03962 -0.00015 0.64907 62 A36 -0.02289 0.00786 -0.00047 0.89391 63 A37 -0.01522 0.02297 0.00019 0.96054 64 A38 0.02310 -0.02056 0.000001000.00000 65 A39 0.07037 -0.08745 0.000001000.00000 66 A40 0.07460 -0.04527 0.000001000.00000 67 A41 -0.05393 0.05065 0.000001000.00000 68 A42 -0.00323 0.01397 0.000001000.00000 69 A43 -0.02764 0.01395 0.000001000.00000 70 A44 -0.03019 0.01131 0.000001000.00000 71 A45 0.01874 -0.01264 0.000001000.00000 72 A46 0.01146 0.00131 0.000001000.00000 73 A47 -0.09113 0.04519 0.000001000.00000 74 A48 0.02147 -0.03408 0.000001000.00000 75 A49 0.07889 0.00108 0.000001000.00000 76 A50 -0.02965 0.01143 0.000001000.00000 77 A51 0.02376 -0.01766 0.000001000.00000 78 A52 0.00591 0.00620 0.000001000.00000 79 A53 -0.02320 -0.00582 0.000001000.00000 80 D1 0.00843 -0.00616 0.000001000.00000 81 D2 -0.02249 0.00991 0.000001000.00000 82 D3 -0.00187 0.01417 0.000001000.00000 83 D4 -0.00996 -0.00632 0.000001000.00000 84 D5 -0.04088 0.00975 0.000001000.00000 85 D6 -0.02026 0.01401 0.000001000.00000 86 D7 0.00419 -0.01643 0.000001000.00000 87 D8 -0.02674 -0.00036 0.000001000.00000 88 D9 -0.00611 0.00391 0.000001000.00000 89 D10 0.13606 -0.13366 0.000001000.00000 90 D11 -0.04160 0.03392 0.000001000.00000 91 D12 0.01678 -0.02789 0.000001000.00000 92 D13 0.14956 -0.12663 0.000001000.00000 93 D14 -0.02810 0.04096 0.000001000.00000 94 D15 0.03028 -0.02086 0.000001000.00000 95 D16 0.13501 -0.11915 0.000001000.00000 96 D17 -0.04266 0.04843 0.000001000.00000 97 D18 0.01572 -0.01338 0.000001000.00000 98 D19 -0.18039 0.14636 0.000001000.00000 99 D20 -0.00468 -0.02428 0.000001000.00000 100 D21 -0.03444 0.04150 0.000001000.00000 101 D22 -0.18266 0.14026 0.000001000.00000 102 D23 -0.00696 -0.03038 0.000001000.00000 103 D24 -0.03671 0.03540 0.000001000.00000 104 D25 -0.18913 0.13461 0.000001000.00000 105 D26 -0.01343 -0.03604 0.000001000.00000 106 D27 -0.04318 0.02975 0.000001000.00000 107 D28 0.03687 -0.00276 0.000001000.00000 108 D29 -0.00173 0.02687 0.000001000.00000 109 D30 0.02223 0.00745 0.000001000.00000 110 D31 0.21488 -0.15166 0.000001000.00000 111 D32 0.23167 -0.16175 0.000001000.00000 112 D33 0.03328 0.02263 0.000001000.00000 113 D34 0.05007 0.01254 0.000001000.00000 114 D35 0.09578 -0.05834 0.000001000.00000 115 D36 0.11257 -0.06843 0.000001000.00000 116 D37 0.02199 -0.01587 0.000001000.00000 117 D38 0.00237 -0.00005 0.000001000.00000 118 D39 0.01906 -0.00493 0.000001000.00000 119 D40 0.01793 -0.00317 0.000001000.00000 120 D41 -0.00170 0.01265 0.000001000.00000 121 D42 0.01500 0.00777 0.000001000.00000 122 D43 0.01760 0.00163 0.000001000.00000 123 D44 -0.00202 0.01746 0.000001000.00000 124 D45 0.01467 0.01258 0.000001000.00000 125 D46 -0.05543 0.00042 0.000001000.00000 126 D47 -0.04270 -0.02417 0.000001000.00000 127 D48 -0.07124 0.00637 0.000001000.00000 128 D49 -0.05850 -0.01822 0.000001000.00000 129 D50 -0.11371 0.14329 0.000001000.00000 130 D51 0.07191 -0.03174 0.000001000.00000 131 D52 -0.02283 0.04962 0.000001000.00000 132 D53 -0.12677 0.17223 0.000001000.00000 133 D54 0.05885 -0.00280 0.000001000.00000 134 D55 -0.03589 0.07856 0.000001000.00000 135 D56 0.00544 0.00768 0.000001000.00000 136 D57 -0.01908 0.02256 0.000001000.00000 137 D58 -0.02678 0.01608 0.000001000.00000 138 D59 0.01830 -0.00964 0.000001000.00000 139 D60 -0.00622 0.00524 0.000001000.00000 140 D61 -0.01392 -0.00124 0.000001000.00000 141 D62 0.01256 -0.00461 0.000001000.00000 142 D63 -0.01196 0.01027 0.000001000.00000 143 D64 -0.01966 0.00379 0.000001000.00000 144 D65 -0.05370 0.03799 0.000001000.00000 145 D66 -0.02664 0.02814 0.000001000.00000 146 D67 -0.02868 0.02172 0.000001000.00000 147 D68 -0.01452 -0.00413 0.000001000.00000 148 D69 -0.10056 0.10411 0.000001000.00000 149 D70 0.07710 -0.05752 0.000001000.00000 150 D71 0.07817 -0.07559 0.000001000.00000 151 D72 -0.00786 0.03265 0.000001000.00000 152 D73 0.16979 -0.12898 0.000001000.00000 153 D74 -0.10220 0.06509 0.000001000.00000 154 D75 -0.18823 0.17333 0.000001000.00000 155 D76 -0.01058 0.01170 0.000001000.00000 156 D77 -0.04395 -0.00076 0.000001000.00000 157 D78 -0.03632 -0.01370 0.000001000.00000 158 D79 -0.13899 0.11707 0.000001000.00000 159 D80 -0.19982 0.11412 0.000001000.00000 160 D81 -0.19219 0.10118 0.000001000.00000 161 D82 0.03909 -0.02488 0.000001000.00000 162 D83 -0.02175 -0.02783 0.000001000.00000 163 D84 -0.01411 -0.04077 0.000001000.00000 164 D85 0.08700 -0.03259 0.000001000.00000 165 D86 0.08479 -0.01478 0.000001000.00000 166 D87 0.03385 0.00333 0.000001000.00000 167 D88 0.03164 0.02114 0.000001000.00000 168 D89 0.20946 -0.16034 0.000001000.00000 169 D90 0.20725 -0.14253 0.000001000.00000 170 D91 -0.04070 -0.04693 0.000001000.00000 171 D92 -0.04240 -0.03288 0.000001000.00000 172 D93 0.10253 0.00634 0.000001000.00000 173 D94 0.03418 0.05399 0.000001000.00000 174 D95 0.04010 0.04380 0.000001000.00000 RFO step: Lambda0=1.707677168D-07 Lambda=-1.09455719D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02554183 RMS(Int)= 0.00033402 Iteration 2 RMS(Cart)= 0.00041081 RMS(Int)= 0.00013321 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87528 0.00026 0.00000 0.00270 0.00273 2.87801 R2 2.81450 0.00039 0.00000 0.00192 0.00201 2.81652 R3 2.12744 0.00024 0.00000 0.00129 0.00129 2.12873 R4 2.12401 0.00015 0.00000 0.00050 0.00050 2.12451 R5 2.81435 0.00012 0.00000 0.00099 0.00088 2.81523 R6 2.12458 -0.00021 0.00000 -0.00053 -0.00035 2.12422 R7 2.12834 0.00011 0.00000 0.00016 0.00016 2.12850 R8 2.63553 0.00002 0.00000 -0.00103 -0.00098 2.63455 R9 2.08275 0.00001 0.00000 0.00018 0.00018 2.08294 R10 4.10019 -0.00010 0.00000 0.00201 0.00187 4.10206 R11 2.64021 -0.00042 0.00000 -0.00130 -0.00118 2.63903 R12 2.07774 -0.00008 0.00000 -0.00035 -0.00035 2.07739 R13 2.63589 -0.00028 0.00000 -0.00243 -0.00236 2.63353 R14 2.07796 -0.00011 0.00000 -0.00060 -0.00060 2.07736 R15 2.08302 0.00005 0.00000 0.00009 0.00009 2.08312 R16 4.10195 -0.00013 0.00000 0.00072 0.00066 4.10261 R17 4.60217 -0.00002 0.00000 -0.02216 -0.02204 4.58013 R18 2.06495 -0.00003 0.00000 -0.00026 -0.00026 2.06469 R19 2.66507 -0.00008 0.00000 -0.00088 -0.00101 2.66406 R20 2.81267 0.00000 0.00000 -0.00028 -0.00033 2.81235 R21 2.06446 -0.00001 0.00000 0.00024 0.00024 2.06469 R22 2.81164 0.00000 0.00000 0.00065 0.00057 2.81220 R23 2.30613 0.00042 0.00000 0.00067 0.00067 2.30680 R24 2.66331 0.00022 0.00000 0.00093 0.00087 2.66418 R25 2.30669 -0.00023 0.00000 -0.00057 -0.00057 2.30612 R26 2.66436 -0.00017 0.00000 -0.00107 -0.00103 2.66333 A1 1.98225 -0.00012 0.00000 -0.00157 -0.00173 1.98052 A2 1.90504 0.00003 0.00000 0.00045 0.00049 1.90553 A3 1.91977 0.00006 0.00000 0.00108 0.00114 1.92091 A4 1.87405 0.00003 0.00000 -0.00092 -0.00081 1.87324 A5 1.92373 0.00002 0.00000 0.00041 0.00041 1.92414 A6 1.85393 -0.00002 0.00000 0.00064 0.00061 1.85455 A7 1.98018 -0.00007 0.00000 0.00105 0.00094 1.98112 A8 1.92378 0.00003 0.00000 -0.00310 -0.00286 1.92092 A9 1.90374 0.00002 0.00000 0.00162 0.00163 1.90537 A10 1.92504 -0.00001 0.00000 -0.00068 -0.00093 1.92411 A11 1.87165 0.00002 0.00000 0.00080 0.00087 1.87252 A12 1.85433 0.00002 0.00000 0.00045 0.00048 1.85481 A13 2.08579 -0.00003 0.00000 0.00285 0.00291 2.08870 A14 2.02417 -0.00006 0.00000 -0.00209 -0.00215 2.02202 A15 1.74245 0.00002 0.00000 0.00057 0.00028 1.74273 A16 2.10255 0.00009 0.00000 0.00091 0.00093 2.10348 A17 1.62319 -0.00001 0.00000 -0.00487 -0.00483 1.61836 A18 1.70087 0.00000 0.00000 0.00033 0.00049 1.70135 A19 2.06054 0.00012 0.00000 0.00121 0.00113 2.06167 A20 2.10820 0.00000 0.00000 -0.00010 -0.00006 2.10814 A21 2.10208 -0.00012 0.00000 -0.00126 -0.00122 2.10086 A22 2.06144 0.00010 0.00000 0.00057 0.00051 2.06195 A23 2.10198 -0.00009 0.00000 -0.00107 -0.00105 2.10093 A24 2.10726 -0.00002 0.00000 0.00041 0.00044 2.10769 A25 2.09208 0.00000 0.00000 -0.00199 -0.00198 2.09011 A26 2.02065 -0.00002 0.00000 0.00153 0.00153 2.02218 A27 1.74440 -0.00006 0.00000 -0.00500 -0.00524 1.73916 A28 2.10277 0.00002 0.00000 -0.00072 -0.00071 2.10205 A29 1.61207 0.00003 0.00000 0.00770 0.00773 1.61980 A30 1.70286 0.00003 0.00000 0.00004 0.00016 1.70303 A31 1.84200 0.00010 0.00000 0.01930 0.01880 1.86080 A32 1.55687 0.00002 0.00000 0.00781 0.00797 1.56484 A33 1.87963 -0.00005 0.00000 -0.00389 -0.00412 1.87550 A34 1.74811 0.00002 0.00000 -0.00883 -0.00892 1.73919 A35 2.19843 -0.00005 0.00000 -0.00087 -0.00091 2.19752 A36 2.10029 0.00000 0.00000 0.00113 0.00123 2.10152 A37 1.86598 0.00006 0.00000 0.00158 0.00159 1.86756 A38 1.86981 0.00008 0.00000 0.00542 0.00504 1.87485 A39 1.57516 -0.00011 0.00000 -0.01178 -0.01150 1.56366 A40 1.72594 0.00005 0.00000 0.01449 0.01447 1.74041 A41 2.19808 -0.00002 0.00000 0.00050 0.00046 2.19854 A42 1.86846 -0.00002 0.00000 -0.00133 -0.00129 1.86717 A43 2.10348 0.00004 0.00000 -0.00221 -0.00219 2.10129 A44 2.35364 -0.00001 0.00000 -0.00006 -0.00002 2.35363 A45 1.90283 -0.00004 0.00000 0.00049 0.00041 1.90324 A46 2.02671 0.00005 0.00000 -0.00044 -0.00040 2.02631 A47 1.61359 -0.00004 0.00000 -0.00285 -0.00334 1.61025 A48 1.52218 0.00006 0.00000 0.03517 0.03545 1.55763 A49 1.58512 -0.00007 0.00000 -0.04425 -0.04414 1.54098 A50 2.35377 0.00001 0.00000 -0.00041 -0.00048 2.35328 A51 1.90369 0.00002 0.00000 -0.00043 -0.00053 1.90316 A52 2.02572 -0.00003 0.00000 0.00084 0.00101 2.02674 A53 1.88359 -0.00001 0.00000 -0.00014 -0.00008 1.88352 D1 0.03588 -0.00002 0.00000 -0.02955 -0.02956 0.00632 D2 2.20448 -0.00007 0.00000 -0.03208 -0.03230 2.17218 D3 -2.04913 -0.00002 0.00000 -0.03235 -0.03240 -2.08153 D4 2.12617 -0.00004 0.00000 -0.03142 -0.03137 2.09481 D5 -1.98841 -0.00009 0.00000 -0.03395 -0.03411 -2.02252 D6 0.04117 -0.00004 0.00000 -0.03422 -0.03421 0.00696 D7 -2.12943 -0.00001 0.00000 -0.02978 -0.02970 -2.15913 D8 0.03917 -0.00006 0.00000 -0.03230 -0.03244 0.00673 D9 2.06875 -0.00001 0.00000 -0.03258 -0.03254 2.03621 D10 0.54802 0.00000 0.00000 0.02088 0.02084 0.56886 D11 -2.97846 0.00001 0.00000 0.01754 0.01759 -2.96087 D12 -1.17235 0.00000 0.00000 0.01534 0.01540 -1.15695 D13 -1.55980 0.00002 0.00000 0.02193 0.02187 -1.53793 D14 1.19691 0.00003 0.00000 0.01859 0.01861 1.21552 D15 3.00301 0.00002 0.00000 0.01639 0.01642 3.01944 D16 2.71118 0.00002 0.00000 0.02147 0.02138 2.73256 D17 -0.81530 0.00002 0.00000 0.01812 0.01812 -0.79718 D18 0.99081 0.00001 0.00000 0.01592 0.01594 1.00674 D19 -0.60133 0.00007 0.00000 0.02329 0.02335 -0.57799 D20 2.93312 0.00006 0.00000 0.01871 0.01867 2.95179 D21 1.12933 0.00007 0.00000 0.01865 0.01859 1.14792 D22 -2.76925 0.00010 0.00000 0.02713 0.02714 -2.74211 D23 0.76521 0.00009 0.00000 0.02256 0.02246 0.78767 D24 -1.03859 0.00010 0.00000 0.02249 0.02238 -1.01620 D25 1.50192 0.00007 0.00000 0.02651 0.02657 1.52848 D26 -1.24682 0.00006 0.00000 0.02193 0.02189 -1.22492 D27 -3.05061 0.00007 0.00000 0.02186 0.02181 -3.02880 D28 -1.41863 -0.00001 0.00000 -0.03647 -0.03638 -1.45501 D29 0.78142 -0.00010 0.00000 -0.03787 -0.03792 0.74350 D30 2.80432 -0.00007 0.00000 -0.03702 -0.03709 2.76723 D31 0.60326 0.00004 0.00000 -0.00337 -0.00344 0.59982 D32 -2.70595 0.00001 0.00000 -0.00448 -0.00460 -2.71055 D33 -2.94908 0.00002 0.00000 0.00077 0.00079 -2.94829 D34 0.02490 -0.00001 0.00000 -0.00034 -0.00037 0.02453 D35 -1.19573 0.00003 0.00000 -0.00167 -0.00143 -1.19716 D36 1.77825 -0.00001 0.00000 -0.00278 -0.00259 1.77566 D37 2.95119 -0.00002 0.00000 0.03090 0.03080 2.98199 D38 -1.10260 -0.00007 0.00000 0.03213 0.03200 -1.07060 D39 0.84440 -0.00002 0.00000 0.02898 0.02880 0.87320 D40 -1.22642 -0.00005 0.00000 0.03279 0.03272 -1.19369 D41 1.00297 -0.00010 0.00000 0.03402 0.03392 1.03689 D42 2.94998 -0.00005 0.00000 0.03086 0.03072 2.98070 D43 0.88997 0.00004 0.00000 0.03285 0.03285 0.92282 D44 3.11936 -0.00001 0.00000 0.03409 0.03405 -3.12977 D45 -1.21682 0.00004 0.00000 0.03093 0.03085 -1.18597 D46 0.00869 -0.00001 0.00000 -0.00705 -0.00704 0.00165 D47 2.98224 -0.00006 0.00000 -0.00764 -0.00768 2.97456 D48 -2.96589 0.00001 0.00000 -0.00606 -0.00601 -2.97190 D49 0.00765 -0.00004 0.00000 -0.00665 -0.00665 0.00101 D50 -0.59738 -0.00002 0.00000 -0.00178 -0.00173 -0.59911 D51 2.94736 -0.00002 0.00000 0.00125 0.00120 2.94856 D52 1.19839 -0.00008 0.00000 -0.00335 -0.00357 1.19482 D53 2.71279 0.00003 0.00000 -0.00104 -0.00094 2.71185 D54 -0.02566 0.00004 0.00000 0.00198 0.00199 -0.02367 D55 -1.77463 -0.00002 0.00000 -0.00261 -0.00277 -1.77740 D56 1.03886 0.00015 0.00000 0.03545 0.03551 1.07436 D57 -3.01044 0.00010 0.00000 0.03267 0.03269 -2.97775 D58 -0.89897 0.00013 0.00000 0.02968 0.02967 -0.86930 D59 -1.07093 0.00015 0.00000 0.03649 0.03659 -1.03434 D60 1.16296 0.00010 0.00000 0.03372 0.03378 1.19673 D61 -3.00876 0.00013 0.00000 0.03073 0.03075 -2.97800 D62 3.09741 0.00011 0.00000 0.03584 0.03588 3.13329 D63 -0.95189 0.00007 0.00000 0.03306 0.03307 -0.91882 D64 1.15958 0.00009 0.00000 0.03007 0.03005 1.18962 D65 -0.12529 0.00004 0.00000 0.05288 0.05303 -0.07226 D66 -2.47821 0.00003 0.00000 0.05279 0.05254 -2.42567 D67 1.77940 0.00006 0.00000 0.05014 0.05068 1.83008 D68 0.03943 -0.00008 0.00000 -0.04086 -0.04083 -0.00140 D69 -1.76254 0.00001 0.00000 -0.02989 -0.02990 -1.79244 D70 1.87709 0.00000 0.00000 -0.02296 -0.02307 1.85402 D71 1.82528 -0.00012 0.00000 -0.03407 -0.03405 1.79124 D72 0.02331 -0.00003 0.00000 -0.02310 -0.02311 0.00019 D73 -2.62025 -0.00004 0.00000 -0.01618 -0.01628 -2.63653 D74 -1.82613 -0.00010 0.00000 -0.02995 -0.02975 -1.85588 D75 2.65508 -0.00001 0.00000 -0.01898 -0.01881 2.63626 D76 0.01152 -0.00002 0.00000 -0.01205 -0.01198 -0.00046 D77 1.18831 0.00001 0.00000 0.01540 0.01551 1.20382 D78 -1.95724 0.00005 0.00000 0.01652 0.01674 -1.94050 D79 -2.01586 -0.00006 0.00000 -0.03553 -0.03548 -2.05134 D80 -0.47107 -0.00002 0.00000 0.01125 0.01120 -0.45988 D81 2.66656 0.00002 0.00000 0.01237 0.01243 2.67899 D82 1.60113 -0.00006 0.00000 -0.03866 -0.03874 1.56239 D83 -3.13727 -0.00002 0.00000 0.00812 0.00794 -3.12932 D84 0.00036 0.00002 0.00000 0.00923 0.00918 0.00954 D85 -1.22409 0.00008 0.00000 0.02099 0.02074 -1.20334 D86 1.91907 0.00012 0.00000 0.02229 0.02186 1.94093 D87 3.12019 -0.00002 0.00000 0.00985 0.00997 3.13015 D88 -0.01984 0.00002 0.00000 0.01115 0.01108 -0.00876 D89 0.44420 -0.00001 0.00000 0.01542 0.01545 0.45965 D90 -2.69582 0.00003 0.00000 0.01671 0.01656 -2.67926 D91 0.02001 -0.00001 0.00000 -0.00530 -0.00528 0.01473 D92 -3.12035 0.00003 0.00000 -0.00428 -0.00440 -3.12475 D93 -1.63385 0.00006 0.00000 0.01615 0.01658 -1.61727 D94 -0.01281 -0.00001 0.00000 -0.00223 -0.00221 -0.01502 D95 3.12566 0.00002 0.00000 -0.00135 -0.00124 3.12442 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.106476 0.001800 NO RMS Displacement 0.025545 0.001200 NO Predicted change in Energy=-5.820139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150992 0.785894 -0.185313 2 6 0 -1.158611 -0.736957 -0.203412 3 6 0 0.167779 -1.341568 0.103997 4 6 0 1.333151 -0.687603 -0.293329 5 6 0 1.340978 0.708840 -0.281828 6 6 0 0.184262 1.369264 0.128023 7 1 0 0.170029 -2.428810 0.285211 8 1 0 -1.937862 -1.127108 0.506609 9 1 0 -1.459271 -1.093150 -1.228789 10 1 0 -1.455061 1.169574 -1.199845 11 1 0 -1.921666 1.166794 0.539186 12 1 0 2.265497 -1.247323 -0.454331 13 1 0 2.279344 1.260721 -0.434606 14 1 0 0.200754 2.453477 0.326409 15 6 0 0.394081 -0.710494 2.168592 16 1 0 1.270045 -1.356618 2.263233 17 6 0 0.401194 0.699187 2.181609 18 1 0 1.282997 1.335495 2.287847 19 6 0 -0.912378 1.135411 2.728270 20 6 0 -0.923539 -1.144053 2.707788 21 8 0 -1.451528 -2.222593 2.925098 22 8 0 -1.430750 2.214944 2.964973 23 8 0 -1.689170 -0.003565 3.023106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522978 0.000000 3 C 2.519714 1.489754 0.000000 4 C 2.890299 2.493873 1.394142 0.000000 5 C 2.495028 2.888671 2.393623 1.396512 0.000000 6 C 1.490437 2.519786 2.710989 2.393363 1.393603 7 H 3.507252 2.205993 1.102242 2.172410 3.396690 8 H 2.181169 1.124091 2.154487 3.395967 3.839678 9 H 2.171333 1.126351 2.117858 2.972738 3.461978 10 H 1.126474 2.171548 3.261817 3.470591 2.978735 11 H 1.124242 2.181277 3.293486 3.837408 3.395383 12 H 3.984814 3.471016 2.172793 1.099308 2.170499 13 H 3.472004 3.982926 3.394217 2.170531 1.099293 14 H 2.206787 3.508198 3.801700 3.395995 2.171134 15 C 3.188620 2.835129 2.170718 2.635040 2.985914 16 H 4.055509 3.516630 2.424359 2.643402 3.278488 17 C 2.831805 3.191211 2.921581 2.986143 2.636628 18 H 3.513244 4.057447 3.630369 3.279926 2.645617 19 C 2.944158 3.487285 3.766826 4.182804 3.784213 20 C 3.485178 2.948910 2.830144 3.782553 4.183187 21 O 4.337739 3.475700 3.370011 4.524258 5.164859 22 O 3.470555 4.338945 4.836244 5.165313 4.526868 23 O 3.347661 3.351086 3.709408 4.538841 4.540034 6 7 8 9 10 6 C 0.000000 7 H 3.801352 0.000000 8 H 3.298274 2.487298 0.000000 9 H 3.256627 2.594379 1.800503 0.000000 10 H 2.119078 4.218374 2.901695 2.262913 0.000000 11 H 2.155221 4.167500 2.294190 2.906353 1.800543 12 H 3.393701 2.516708 4.313477 3.807552 4.498860 13 H 2.172027 4.310451 4.936845 4.488727 3.813093 14 H 1.102337 4.882558 4.174535 4.213417 2.592216 15 C 2.921188 2.559284 2.893737 3.888899 4.277891 16 H 3.628839 2.504437 3.664569 4.439909 5.079444 17 C 2.171008 3.665260 3.407662 4.278389 3.886024 18 H 2.423468 4.406727 4.428448 5.077900 4.437171 19 C 2.831712 4.454640 3.332625 4.574264 3.965572 20 C 3.768178 2.952181 2.423701 3.973190 4.572196 21 O 4.837445 3.104992 2.699203 4.304704 5.340596 22 O 3.372198 5.595361 4.179716 5.341529 4.294077 23 O 3.711591 4.102987 2.767120 4.395300 4.389120 11 12 13 14 15 11 H 0.000000 12 H 4.934305 0.000000 13 H 4.313418 2.508160 0.000000 14 H 2.491083 4.309135 2.514428 0.000000 15 C 3.397331 3.266513 3.770484 3.666296 0.000000 16 H 4.418932 2.896208 3.891977 4.405847 1.092586 17 C 2.883034 3.769974 3.269151 2.561148 1.409759 18 H 3.654605 3.893045 2.900008 2.503671 2.233935 19 C 2.410754 5.089721 4.495173 2.957245 2.329687 20 C 3.322514 4.492172 5.090780 4.458388 1.488230 21 O 4.171516 5.117418 6.110687 5.599005 2.503002 22 O 2.687761 6.110742 5.121765 3.111386 3.538703 23 O 2.755658 5.410997 5.413252 4.108654 2.360059 16 17 18 19 20 16 H 0.000000 17 C 2.233360 0.000000 18 H 2.692257 1.092589 0.000000 19 C 3.345062 1.488154 2.248039 0.000000 20 C 2.248249 2.330089 3.345641 2.279583 0.000000 21 O 2.931713 3.538666 4.532517 3.406702 1.220347 22 O 4.532415 2.503437 2.931953 1.220708 3.406797 23 O 3.341424 2.360423 3.341775 1.409822 1.409372 21 22 23 21 O 0.000000 22 O 4.437765 0.000000 23 O 2.233868 2.234265 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 0.964946 -0.763054 1.437601 2 6 0 0.968808 0.759916 1.440149 3 6 0 1.371149 1.355355 0.135180 4 6 0 2.306593 0.699297 -0.663671 5 6 0 2.307872 -0.697215 -0.664156 6 6 0 1.372818 -1.355632 0.132267 7 1 0 1.210309 2.440926 0.032211 8 1 0 -0.039795 1.147536 1.750069 9 1 0 1.699550 1.126622 2.214881 10 1 0 1.688446 -1.136263 2.216193 11 1 0 -0.047810 -1.146615 1.739472 12 1 0 2.914028 1.255899 -1.391472 13 1 0 2.917023 -1.252259 -1.391690 14 1 0 1.215629 -2.441626 0.027117 15 6 0 -0.292324 0.704945 -1.098449 16 1 0 0.065604 1.345956 -1.907607 17 6 0 -0.292645 -0.704814 -1.098970 18 1 0 0.064884 -1.346300 -1.907933 19 6 0 -1.426205 -1.139495 -0.238333 20 6 0 -1.426003 1.140088 -0.238071 21 8 0 -1.886053 2.219207 0.098237 22 8 0 -1.886928 -2.218558 0.098544 23 8 0 -2.079259 0.000574 0.272903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202024 0.8801894 0.6749481 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 470.5070860035 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.011587 0.000060 -0.011041 Ang= -1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504148213528E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335262 -0.000307908 -0.000061832 2 6 -0.000096397 0.000528459 0.000009007 3 6 -0.000169597 -0.000068241 0.000037305 4 6 0.000035969 -0.000387812 -0.000051804 5 6 0.000358667 0.000054033 -0.000105680 6 6 -0.001109399 0.000281513 0.000025533 7 1 0.000031067 -0.000009770 -0.000054565 8 1 0.000095540 0.000145031 0.000038633 9 1 0.000020533 0.000112542 0.000102168 10 1 0.000103021 -0.000163898 0.000207020 11 1 0.000121215 -0.000126994 -0.000154044 12 1 0.000108604 -0.000112524 -0.000005774 13 1 0.000164566 0.000093173 -0.000016245 14 1 -0.000102313 -0.000047717 0.000015369 15 6 0.000193657 -0.000163293 0.000168007 16 1 -0.000024045 -0.000104736 -0.000091383 17 6 0.000087914 0.000180744 0.000157452 18 1 -0.000006334 0.000037942 -0.000067639 19 6 -0.000256321 0.000328258 0.000076740 20 6 0.000206192 0.000197556 -0.000271696 21 8 -0.000189952 -0.000343315 0.000087458 22 8 0.000169009 -0.000393764 -0.000037309 23 8 -0.000076857 0.000270723 -0.000006722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109399 RMS 0.000220472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585571 RMS 0.000112642 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 13 14 15 18 19 20 22 23 24 25 28 29 31 32 33 34 35 36 37 38 39 40 41 42 44 46 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06000 0.00145 0.00329 0.00752 0.01204 Eigenvalues --- 0.01398 0.01687 0.01769 0.02021 0.02407 Eigenvalues --- 0.02750 0.02906 0.03126 0.03472 0.03558 Eigenvalues --- 0.03998 0.04368 0.04472 0.04911 0.05377 Eigenvalues --- 0.06501 0.06851 0.07055 0.07427 0.07837 Eigenvalues --- 0.07968 0.08643 0.09077 0.09284 0.09983 Eigenvalues --- 0.11134 0.11826 0.12246 0.13926 0.15727 Eigenvalues --- 0.15985 0.17554 0.19478 0.20240 0.24900 Eigenvalues --- 0.26045 0.26931 0.28981 0.31569 0.33892 Eigenvalues --- 0.35262 0.35657 0.35798 0.36160 0.36174 Eigenvalues --- 0.36199 0.36438 0.36497 0.36657 0.36782 Eigenvalues --- 0.38430 0.40327 0.44759 0.51153 0.52519 Eigenvalues --- 0.65004 0.89433 0.960941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D75 D53 D32 1 0.51622 0.47789 0.17198 0.16895 -0.16119 D89 D31 D19 D90 D50 1 -0.15632 -0.15188 0.14416 -0.14302 0.14212 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00356 0.00490 0.00008 -0.06000 2 R2 0.02592 -0.01379 0.00003 0.00145 3 R3 -0.01616 0.00190 -0.00009 0.00329 4 R4 -0.01397 0.00373 -0.00002 0.00752 5 R5 -0.00246 -0.01131 -0.00003 0.01204 6 R6 -0.00861 0.00628 0.00002 0.01398 7 R7 -0.01426 0.00182 0.00004 0.01687 8 R8 0.06617 -0.08944 -0.00003 0.01769 9 R9 -0.00863 -0.00289 0.00002 0.02021 10 R10 -0.25891 0.47789 -0.00003 0.02407 11 R11 -0.04013 0.09295 0.00003 0.02750 12 R12 -0.00810 0.00309 -0.00005 0.02906 13 R13 0.06522 -0.08392 0.00001 0.03126 14 R14 -0.00810 0.00366 -0.00007 0.03472 15 R15 -0.00865 -0.00041 -0.00002 0.03558 16 R16 -0.31801 0.51622 -0.00003 0.03998 17 R17 0.21800 0.04063 0.00005 0.04368 18 R18 -0.00546 -0.00299 0.00002 0.04472 19 R19 0.00492 -0.08947 -0.00003 0.04911 20 R20 0.01655 0.01687 0.00000 0.05377 21 R21 -0.00546 -0.00686 0.00005 0.06501 22 R22 0.01575 0.01774 0.00002 0.06851 23 R23 0.01521 0.00951 -0.00003 0.07055 24 R24 -0.00236 0.02023 -0.00005 0.07427 25 R25 0.01517 0.00976 -0.00001 0.07837 26 R26 0.00346 0.01768 -0.00002 0.07968 27 A1 -0.00982 0.01463 -0.00001 0.08643 28 A2 -0.00065 -0.01224 -0.00001 0.09077 29 A3 -0.00098 0.00474 0.00015 0.09284 30 A4 -0.00913 -0.00075 -0.00006 0.09983 31 A5 0.00936 -0.00282 -0.00007 0.11134 32 A6 0.01242 -0.00520 -0.00019 0.11826 33 A7 -0.03635 0.02656 0.00006 0.12246 34 A8 0.03554 -0.01185 0.00001 0.13926 35 A9 -0.00489 -0.00930 0.00003 0.15727 36 A10 -0.02331 0.00379 -0.00003 0.15985 37 A11 0.02908 -0.02490 0.00007 0.17554 38 A12 0.00220 0.01461 -0.00012 0.19478 39 A13 -0.03585 0.03567 -0.00002 0.20240 40 A14 -0.00895 0.00383 -0.00013 0.24900 41 A15 0.05569 -0.04782 -0.00047 0.26045 42 A16 -0.01919 0.02272 -0.00009 0.26931 43 A17 0.10322 -0.07248 -0.00073 0.28981 44 A18 0.00200 -0.03664 0.00021 0.31569 45 A19 -0.02658 0.02231 0.00022 0.33892 46 A20 0.00964 0.00928 -0.00017 0.35262 47 A21 0.01917 -0.03251 -0.00006 0.35657 48 A22 -0.02851 0.01645 -0.00028 0.35798 49 A23 0.01667 -0.03092 0.00013 0.36160 50 A24 0.01356 0.01090 -0.00008 0.36174 51 A25 -0.03834 0.04122 0.00005 0.36199 52 A26 -0.01119 0.00806 -0.00029 0.36438 53 A27 0.03804 -0.04917 0.00019 0.36497 54 A28 -0.01529 0.01205 0.00008 0.36657 55 A29 0.08940 -0.07296 -0.00009 0.36782 56 A30 0.03623 -0.03305 0.00015 0.38430 57 A31 -0.03869 0.06539 0.00056 0.40327 58 A32 0.09233 -0.06436 0.00001 0.44759 59 A33 -0.00676 -0.00745 0.00020 0.51153 60 A34 0.08617 -0.06831 -0.00031 0.52519 61 A35 -0.05067 0.03947 0.00029 0.65004 62 A36 -0.02334 0.00833 0.00060 0.89433 63 A37 -0.01407 0.02293 -0.00008 0.96094 64 A38 0.02252 -0.01995 0.000001000.00000 65 A39 0.07050 -0.08622 0.000001000.00000 66 A40 0.07445 -0.04538 0.000001000.00000 67 A41 -0.05373 0.04980 0.000001000.00000 68 A42 -0.00429 0.01429 0.000001000.00000 69 A43 -0.02771 0.01463 0.000001000.00000 70 A44 -0.03023 0.01128 0.000001000.00000 71 A45 0.01892 -0.01295 0.000001000.00000 72 A46 0.01131 0.00165 0.000001000.00000 73 A47 -0.08890 0.04400 0.000001000.00000 74 A48 0.01818 -0.02923 0.000001000.00000 75 A49 0.08214 -0.00190 0.000001000.00000 76 A50 -0.02872 0.01133 0.000001000.00000 77 A51 0.02298 -0.01713 0.000001000.00000 78 A52 0.00575 0.00577 0.000001000.00000 79 A53 -0.02291 -0.00633 0.000001000.00000 80 D1 0.01087 -0.00295 0.000001000.00000 81 D2 -0.01908 0.01241 0.000001000.00000 82 D3 0.00094 0.01792 0.000001000.00000 83 D4 -0.00753 -0.00298 0.000001000.00000 84 D5 -0.03747 0.01238 0.000001000.00000 85 D6 -0.01746 0.01789 0.000001000.00000 86 D7 0.00653 -0.01365 0.000001000.00000 87 D8 -0.02341 0.00171 0.000001000.00000 88 D9 -0.00340 0.00722 0.000001000.00000 89 D10 0.13468 -0.13549 0.000001000.00000 90 D11 -0.04278 0.03177 0.000001000.00000 91 D12 0.01608 -0.03033 0.000001000.00000 92 D13 0.14789 -0.12869 0.000001000.00000 93 D14 -0.02956 0.03857 0.000001000.00000 94 D15 0.02930 -0.02353 0.000001000.00000 95 D16 0.13337 -0.12064 0.000001000.00000 96 D17 -0.04408 0.04662 0.000001000.00000 97 D18 0.01478 -0.01548 0.000001000.00000 98 D19 -0.18228 0.14416 0.000001000.00000 99 D20 -0.00653 -0.02765 0.000001000.00000 100 D21 -0.03623 0.03913 0.000001000.00000 101 D22 -0.18422 0.13723 0.000001000.00000 102 D23 -0.00846 -0.03458 0.000001000.00000 103 D24 -0.03817 0.03220 0.000001000.00000 104 D25 -0.19087 0.13177 0.000001000.00000 105 D26 -0.01512 -0.04003 0.000001000.00000 106 D27 -0.04483 0.02674 0.000001000.00000 107 D28 0.04021 -0.00251 0.000001000.00000 108 D29 0.00233 0.02582 0.000001000.00000 109 D30 0.02608 0.00644 0.000001000.00000 110 D31 0.21543 -0.15188 0.000001000.00000 111 D32 0.23206 -0.16119 0.000001000.00000 112 D33 0.03341 0.02402 0.000001000.00000 113 D34 0.05004 0.01470 0.000001000.00000 114 D35 0.09552 -0.05942 0.000001000.00000 115 D36 0.11215 -0.06873 0.000001000.00000 116 D37 0.01962 -0.01226 0.000001000.00000 117 D38 -0.00011 0.00307 0.000001000.00000 118 D39 0.01730 -0.00178 0.000001000.00000 119 D40 0.01542 0.00010 0.000001000.00000 120 D41 -0.00431 0.01543 0.000001000.00000 121 D42 0.01309 0.01058 0.000001000.00000 122 D43 0.01500 0.00503 0.000001000.00000 123 D44 -0.00473 0.02036 0.000001000.00000 124 D45 0.01268 0.01551 0.000001000.00000 125 D46 -0.05487 0.00232 0.000001000.00000 126 D47 -0.04219 -0.02021 0.000001000.00000 127 D48 -0.07050 0.00742 0.000001000.00000 128 D49 -0.05782 -0.01511 0.000001000.00000 129 D50 -0.11356 0.14212 0.000001000.00000 130 D51 0.07152 -0.03240 0.000001000.00000 131 D52 -0.02271 0.04864 0.000001000.00000 132 D53 -0.12658 0.16895 0.000001000.00000 133 D54 0.05850 -0.00557 0.000001000.00000 134 D55 -0.03573 0.07547 0.000001000.00000 135 D56 0.00304 0.01115 0.000001000.00000 136 D57 -0.02176 0.02617 0.000001000.00000 137 D58 -0.02925 0.01999 0.000001000.00000 138 D59 0.01605 -0.00680 0.000001000.00000 139 D60 -0.00875 0.00823 0.000001000.00000 140 D61 -0.01624 0.00205 0.000001000.00000 141 D62 0.01006 -0.00099 0.000001000.00000 142 D63 -0.01474 0.01404 0.000001000.00000 143 D64 -0.02223 0.00786 0.000001000.00000 144 D65 -0.06018 0.04181 0.000001000.00000 145 D66 -0.03037 0.03080 0.000001000.00000 146 D67 -0.03299 0.02381 0.000001000.00000 147 D68 -0.01267 -0.00498 0.000001000.00000 148 D69 -0.09855 0.10158 0.000001000.00000 149 D70 0.07856 -0.05829 0.000001000.00000 150 D71 0.07972 -0.07726 0.000001000.00000 151 D72 -0.00616 0.02930 0.000001000.00000 152 D73 0.17095 -0.13056 0.000001000.00000 153 D74 -0.10104 0.06542 0.000001000.00000 154 D75 -0.18692 0.17198 0.000001000.00000 155 D76 -0.00981 0.01211 0.000001000.00000 156 D77 -0.04457 0.00517 0.000001000.00000 157 D78 -0.03711 -0.01061 0.000001000.00000 158 D79 -0.13599 0.11746 0.000001000.00000 159 D80 -0.20053 0.12067 0.000001000.00000 160 D81 -0.19307 0.10488 0.000001000.00000 161 D82 0.04252 -0.02628 0.000001000.00000 162 D83 -0.02202 -0.02307 0.000001000.00000 163 D84 -0.01455 -0.03885 0.000001000.00000 164 D85 0.08578 -0.03033 0.000001000.00000 165 D86 0.08390 -0.01703 0.000001000.00000 166 D87 0.03301 0.00505 0.000001000.00000 167 D88 0.03113 0.01835 0.000001000.00000 168 D89 0.20782 -0.15632 0.000001000.00000 169 D90 0.20595 -0.14302 0.000001000.00000 170 D91 -0.04042 -0.04283 0.000001000.00000 171 D92 -0.04183 -0.03235 0.000001000.00000 172 D93 0.10043 0.00424 0.000001000.00000 173 D94 0.03423 0.05046 0.000001000.00000 174 D95 0.04006 0.03801 0.000001000.00000 RFO step: Lambda0=9.623839375D-08 Lambda=-1.01212404D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00212915 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87801 -0.00055 0.00000 -0.00199 -0.00198 2.87603 R2 2.81652 -0.00045 0.00000 -0.00134 -0.00134 2.81518 R3 2.12873 -0.00027 0.00000 -0.00062 -0.00062 2.12810 R4 2.12451 -0.00023 0.00000 -0.00053 -0.00053 2.12398 R5 2.81523 0.00006 0.00000 -0.00003 -0.00003 2.81520 R6 2.12422 -0.00008 0.00000 -0.00020 -0.00020 2.12403 R7 2.12850 -0.00013 0.00000 -0.00038 -0.00038 2.12811 R8 2.63455 0.00005 0.00000 0.00037 0.00037 2.63492 R9 2.08294 0.00000 0.00000 0.00002 0.00002 2.08295 R10 4.10206 0.00003 0.00000 -0.00055 -0.00055 4.10152 R11 2.63903 0.00036 0.00000 0.00066 0.00066 2.63969 R12 2.07739 0.00015 0.00000 0.00037 0.00037 2.07776 R13 2.63353 0.00059 0.00000 0.00160 0.00160 2.63513 R14 2.07736 0.00019 0.00000 0.00042 0.00042 2.07779 R15 2.08312 -0.00005 0.00000 -0.00014 -0.00014 2.08298 R16 4.10261 0.00007 0.00000 -0.00166 -0.00166 4.10095 R17 4.58013 -0.00009 0.00000 -0.01338 -0.01338 4.56675 R18 2.06469 0.00003 0.00000 0.00004 0.00004 2.06473 R19 2.66406 0.00030 0.00000 0.00071 0.00071 2.66477 R20 2.81235 0.00003 0.00000 0.00015 0.00015 2.81249 R21 2.06469 0.00001 0.00000 0.00003 0.00003 2.06472 R22 2.81220 0.00005 0.00000 0.00014 0.00014 2.81234 R23 2.30680 -0.00043 0.00000 -0.00042 -0.00042 2.30638 R24 2.66418 -0.00018 0.00000 -0.00042 -0.00042 2.66376 R25 2.30612 0.00040 0.00000 0.00039 0.00039 2.30651 R26 2.66333 0.00017 0.00000 0.00047 0.00047 2.66380 A1 1.98052 0.00021 0.00000 0.00076 0.00075 1.98127 A2 1.90553 -0.00009 0.00000 -0.00045 -0.00045 1.90508 A3 1.92091 -0.00011 0.00000 -0.00072 -0.00072 1.92020 A4 1.87324 -0.00003 0.00000 -0.00023 -0.00023 1.87301 A5 1.92414 -0.00004 0.00000 0.00007 0.00008 1.92422 A6 1.85455 0.00005 0.00000 0.00057 0.00057 1.85512 A7 1.98112 0.00011 0.00000 0.00022 0.00021 1.98133 A8 1.92092 -0.00006 0.00000 -0.00059 -0.00058 1.92034 A9 1.90537 -0.00005 0.00000 -0.00026 -0.00026 1.90511 A10 1.92411 -0.00001 0.00000 -0.00020 -0.00020 1.92391 A11 1.87252 -0.00002 0.00000 0.00065 0.00066 1.87318 A12 1.85481 0.00003 0.00000 0.00021 0.00021 1.85502 A13 2.08870 -0.00001 0.00000 0.00039 0.00039 2.08909 A14 2.02202 0.00007 0.00000 -0.00003 -0.00003 2.02199 A15 1.74273 -0.00006 0.00000 -0.00133 -0.00133 1.74141 A16 2.10348 -0.00007 0.00000 -0.00070 -0.00070 2.10278 A17 1.61836 0.00006 0.00000 0.00056 0.00056 1.61893 A18 1.70135 0.00002 0.00000 0.00158 0.00158 1.70293 A19 2.06167 -0.00012 0.00000 -0.00027 -0.00028 2.06139 A20 2.10814 0.00001 0.00000 -0.00026 -0.00026 2.10788 A21 2.10086 0.00011 0.00000 0.00051 0.00051 2.10137 A22 2.06195 -0.00011 0.00000 -0.00044 -0.00044 2.06151 A23 2.10093 0.00006 0.00000 0.00038 0.00038 2.10131 A24 2.10769 0.00006 0.00000 0.00016 0.00017 2.10786 A25 2.09011 -0.00007 0.00000 -0.00104 -0.00104 2.08906 A26 2.02218 0.00004 0.00000 -0.00016 -0.00016 2.02202 A27 1.73916 0.00004 0.00000 0.00234 0.00233 1.74149 A28 2.10205 0.00003 0.00000 0.00068 0.00067 2.10272 A29 1.61980 -0.00002 0.00000 -0.00088 -0.00088 1.61892 A30 1.70303 -0.00002 0.00000 -0.00004 -0.00004 1.70298 A31 1.86080 0.00005 0.00000 0.00416 0.00417 1.86497 A32 1.56484 -0.00006 0.00000 -0.00088 -0.00087 1.56397 A33 1.87550 0.00001 0.00000 -0.00035 -0.00035 1.87516 A34 1.73919 0.00000 0.00000 -0.00005 -0.00005 1.73914 A35 2.19752 0.00014 0.00000 0.00113 0.00113 2.19864 A36 2.10152 0.00001 0.00000 -0.00004 -0.00004 2.10148 A37 1.86756 -0.00012 0.00000 -0.00040 -0.00040 1.86716 A38 1.87485 -0.00006 0.00000 0.00032 0.00032 1.87517 A39 1.56366 0.00005 0.00000 0.00053 0.00053 1.56419 A40 1.74041 -0.00005 0.00000 -0.00174 -0.00174 1.73867 A41 2.19854 0.00007 0.00000 0.00021 0.00021 2.19875 A42 1.86717 0.00001 0.00000 0.00010 0.00010 1.86727 A43 2.10129 -0.00005 0.00000 0.00005 0.00005 2.10134 A44 2.35363 0.00001 0.00000 -0.00005 -0.00005 2.35358 A45 1.90324 0.00005 0.00000 0.00013 0.00013 1.90336 A46 2.02631 -0.00006 0.00000 -0.00008 -0.00008 2.02623 A47 1.61025 -0.00003 0.00000 0.00048 0.00048 1.61073 A48 1.55763 0.00004 0.00000 0.00107 0.00107 1.55870 A49 1.54098 -0.00004 0.00000 -0.00157 -0.00157 1.53941 A50 2.35328 0.00001 0.00000 0.00011 0.00011 2.35340 A51 1.90316 0.00004 0.00000 0.00019 0.00019 1.90335 A52 2.02674 -0.00006 0.00000 -0.00031 -0.00031 2.02643 A53 1.88352 0.00002 0.00000 -0.00003 -0.00003 1.88348 D1 0.00632 -0.00004 0.00000 -0.00621 -0.00621 0.00011 D2 2.17218 -0.00001 0.00000 -0.00676 -0.00677 2.16541 D3 -2.08153 -0.00004 0.00000 -0.00700 -0.00700 -2.08852 D4 2.09481 0.00000 0.00000 -0.00633 -0.00633 2.08848 D5 -2.02252 0.00003 0.00000 -0.00689 -0.00689 -2.02941 D6 0.00696 0.00000 0.00000 -0.00712 -0.00712 -0.00016 D7 -2.15913 -0.00005 0.00000 -0.00631 -0.00631 -2.16543 D8 0.00673 -0.00002 0.00000 -0.00687 -0.00687 -0.00014 D9 2.03621 -0.00006 0.00000 -0.00710 -0.00710 2.02911 D10 0.56886 0.00001 0.00000 0.00489 0.00489 0.57376 D11 -2.96087 0.00002 0.00000 0.00363 0.00363 -2.95724 D12 -1.15695 0.00003 0.00000 0.00479 0.00479 -1.15216 D13 -1.53793 0.00001 0.00000 0.00515 0.00515 -1.53278 D14 1.21552 0.00002 0.00000 0.00389 0.00389 1.21940 D15 3.01944 0.00003 0.00000 0.00505 0.00505 3.02449 D16 2.73256 -0.00001 0.00000 0.00456 0.00456 2.73712 D17 -0.79718 0.00000 0.00000 0.00330 0.00330 -0.79388 D18 1.00674 0.00001 0.00000 0.00446 0.00446 1.01120 D19 -0.57799 -0.00004 0.00000 0.00395 0.00395 -0.57404 D20 2.95179 0.00000 0.00000 0.00501 0.00501 2.95680 D21 1.14792 -0.00001 0.00000 0.00392 0.00392 1.15183 D22 -2.74211 -0.00004 0.00000 0.00472 0.00471 -2.73739 D23 0.78767 0.00000 0.00000 0.00577 0.00577 0.79344 D24 -1.01620 -0.00001 0.00000 0.00468 0.00468 -1.01152 D25 1.52848 -0.00005 0.00000 0.00421 0.00421 1.53269 D26 -1.22492 -0.00002 0.00000 0.00527 0.00526 -1.21966 D27 -3.02880 -0.00003 0.00000 0.00417 0.00417 -3.02462 D28 -1.45501 -0.00007 0.00000 -0.00204 -0.00204 -1.45705 D29 0.74350 0.00002 0.00000 -0.00233 -0.00233 0.74117 D30 2.76723 0.00001 0.00000 -0.00154 -0.00154 2.76568 D31 0.59982 -0.00007 0.00000 -0.00004 -0.00004 0.59978 D32 -2.71055 -0.00004 0.00000 -0.00014 -0.00014 -2.71069 D33 -2.94829 -0.00008 0.00000 -0.00098 -0.00098 -2.94927 D34 0.02453 -0.00004 0.00000 -0.00108 -0.00108 0.02345 D35 -1.19716 -0.00003 0.00000 0.00110 0.00110 -1.19606 D36 1.77566 0.00001 0.00000 0.00100 0.00100 1.77666 D37 2.98199 0.00003 0.00000 -0.00193 -0.00193 2.98006 D38 -1.07060 0.00017 0.00000 -0.00115 -0.00115 -1.07175 D39 0.87320 0.00004 0.00000 -0.00171 -0.00171 0.87148 D40 -1.19369 0.00003 0.00000 -0.00161 -0.00161 -1.19531 D41 1.03689 0.00016 0.00000 -0.00083 -0.00083 1.03606 D42 2.98070 0.00004 0.00000 -0.00139 -0.00140 2.97930 D43 0.92282 -0.00003 0.00000 -0.00200 -0.00200 0.92082 D44 -3.12977 0.00010 0.00000 -0.00122 -0.00122 -3.13099 D45 -1.18597 -0.00003 0.00000 -0.00179 -0.00179 -1.18776 D46 0.00165 -0.00001 0.00000 -0.00172 -0.00172 -0.00007 D47 2.97456 0.00003 0.00000 -0.00104 -0.00104 2.97352 D48 -2.97190 -0.00004 0.00000 -0.00154 -0.00154 -2.97344 D49 0.00101 0.00000 0.00000 -0.00086 -0.00086 0.00015 D50 -0.59911 0.00005 0.00000 -0.00050 -0.00049 -0.59960 D51 2.94856 0.00004 0.00000 0.00104 0.00104 2.94960 D52 1.19482 0.00007 0.00000 0.00151 0.00151 1.19634 D53 2.71185 0.00002 0.00000 -0.00120 -0.00120 2.71065 D54 -0.02367 0.00000 0.00000 0.00033 0.00033 -0.02333 D55 -1.77740 0.00003 0.00000 0.00081 0.00081 -1.77660 D56 1.07436 -0.00015 0.00000 -0.00263 -0.00264 1.07173 D57 -2.97775 -0.00007 0.00000 -0.00213 -0.00213 -2.97988 D58 -0.86930 -0.00012 0.00000 -0.00214 -0.00215 -0.87144 D59 -1.03434 -0.00009 0.00000 -0.00173 -0.00173 -1.03607 D60 1.19673 0.00000 0.00000 -0.00123 -0.00123 1.19550 D61 -2.97800 -0.00005 0.00000 -0.00124 -0.00124 -2.97925 D62 3.13329 -0.00011 0.00000 -0.00225 -0.00225 3.13103 D63 -0.91882 -0.00003 0.00000 -0.00175 -0.00175 -0.92057 D64 1.18962 -0.00007 0.00000 -0.00176 -0.00176 1.18786 D65 -0.07226 0.00003 0.00000 0.00179 0.00179 -0.07047 D66 -2.42567 0.00001 0.00000 0.00162 0.00162 -2.42406 D67 1.83008 0.00007 0.00000 0.00192 0.00192 1.83200 D68 -0.00140 0.00005 0.00000 0.00146 0.00146 0.00006 D69 -1.79244 0.00000 0.00000 0.00040 0.00040 -1.79204 D70 1.85402 -0.00003 0.00000 -0.00032 -0.00032 1.85371 D71 1.79124 0.00005 0.00000 0.00056 0.00057 1.79180 D72 0.00019 0.00000 0.00000 -0.00049 -0.00049 -0.00030 D73 -2.63653 -0.00003 0.00000 -0.00121 -0.00122 -2.63774 D74 -1.85588 0.00010 0.00000 0.00183 0.00183 -1.85405 D75 2.63626 0.00005 0.00000 0.00077 0.00077 2.63703 D76 -0.00046 0.00002 0.00000 0.00005 0.00005 -0.00041 D77 1.20382 -0.00001 0.00000 0.00147 0.00147 1.20529 D78 -1.94050 0.00000 0.00000 0.00096 0.00096 -1.93953 D79 -2.05134 0.00002 0.00000 0.00055 0.00055 -2.05080 D80 -0.45988 0.00005 0.00000 0.00254 0.00254 -0.45734 D81 2.67899 0.00007 0.00000 0.00204 0.00204 2.68103 D82 1.56239 -0.00007 0.00000 -0.00105 -0.00105 1.56135 D83 -3.12932 -0.00004 0.00000 0.00095 0.00095 -3.12838 D84 0.00954 -0.00002 0.00000 0.00044 0.00044 0.00998 D85 -1.20334 -0.00006 0.00000 -0.00099 -0.00099 -1.20433 D86 1.94093 -0.00010 0.00000 -0.00084 -0.00084 1.94009 D87 3.13015 0.00002 0.00000 -0.00068 -0.00068 3.12947 D88 -0.00876 -0.00001 0.00000 -0.00053 -0.00053 -0.00929 D89 0.45965 -0.00004 0.00000 -0.00141 -0.00141 0.45824 D90 -2.67926 -0.00008 0.00000 -0.00125 -0.00125 -2.68052 D91 0.01473 -0.00001 0.00000 0.00080 0.00080 0.01553 D92 -3.12475 -0.00003 0.00000 0.00093 0.00092 -3.12382 D93 -1.61727 0.00006 0.00000 -0.00074 -0.00073 -1.61800 D94 -0.01502 0.00002 0.00000 -0.00077 -0.00077 -0.01579 D95 3.12442 0.00003 0.00000 -0.00117 -0.00117 3.12325 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.010879 0.001800 NO RMS Displacement 0.002129 0.001200 NO Predicted change in Energy=-5.019689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150439 0.785255 -0.186685 2 6 0 -1.158659 -0.736581 -0.201250 3 6 0 0.168229 -1.341256 0.103803 4 6 0 1.333431 -0.686816 -0.293930 5 6 0 1.341033 0.709963 -0.280598 6 6 0 0.182931 1.369530 0.129603 7 1 0 0.171084 -2.428903 0.282612 8 1 0 -1.935752 -1.124165 0.512367 9 1 0 -1.463091 -1.094674 -1.224626 10 1 0 -1.450716 1.166107 -1.203044 11 1 0 -1.923497 1.167325 0.534214 12 1 0 2.265625 -1.246749 -0.456404 13 1 0 2.279303 1.262668 -0.432598 14 1 0 0.197697 2.453547 0.328789 15 6 0 0.394299 -0.711430 2.168500 16 1 0 1.269355 -1.358932 2.262360 17 6 0 0.401999 0.698621 2.181760 18 1 0 1.283965 1.334739 2.287944 19 6 0 -0.911714 1.135474 2.727778 20 6 0 -0.924054 -1.143973 2.706932 21 8 0 -1.452923 -2.222214 2.924754 22 8 0 -1.429296 2.215058 2.964817 23 8 0 -1.689529 -0.002840 3.021401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521928 0.000000 3 C 2.518991 1.489739 0.000000 4 C 2.889309 2.494310 1.394339 0.000000 5 C 2.494378 2.889160 2.393895 1.396863 0.000000 6 C 1.489728 2.518935 2.710949 2.394074 1.394450 7 H 3.506775 2.205968 1.102250 2.172169 3.396832 8 H 2.179743 1.123986 2.154249 3.395431 3.837987 9 H 2.170071 1.126148 2.118190 2.975413 3.465691 10 H 1.126143 2.170048 3.258174 3.465730 2.975371 11 H 1.123963 2.179620 3.294473 3.838130 3.395623 12 H 3.983878 3.471469 2.172978 1.099503 2.171290 13 H 3.471531 3.983730 3.394817 2.171264 1.099517 14 H 2.205988 3.506788 3.801581 3.396991 2.172246 15 C 3.189542 2.833378 2.170429 2.635552 2.985757 16 H 4.055954 3.514534 2.423254 2.643949 3.279039 17 C 2.833214 3.189701 2.921241 2.985974 2.635359 18 H 3.514547 4.056213 3.629916 3.279513 2.644052 19 C 2.945121 3.484936 3.766393 4.182361 3.782361 20 C 3.485139 2.945935 2.829891 3.782910 4.182467 21 O 4.337905 3.473558 3.370755 4.525610 5.165088 22 O 3.471896 4.336980 4.835789 5.164587 4.524682 23 O 3.347167 3.347488 3.708773 4.538450 4.538236 6 7 8 9 10 6 C 0.000000 7 H 3.801532 0.000000 8 H 3.294518 2.488752 0.000000 9 H 3.258163 2.592771 1.800395 0.000000 10 H 2.118049 4.214439 2.902282 2.260918 0.000000 11 H 2.154446 4.169344 2.291627 2.902091 1.800441 12 H 3.394986 2.516095 4.313365 3.810067 4.493387 13 H 2.173077 4.310894 4.935243 4.493315 3.809981 14 H 1.102264 4.882741 4.169573 4.214403 2.592543 15 C 2.920989 2.560490 2.888299 3.887169 4.277445 16 H 3.629528 2.504085 3.659277 4.437924 5.077758 17 C 2.170129 3.666264 3.402133 4.277609 3.886900 18 H 2.423205 4.407365 4.423287 5.078043 4.437782 19 C 2.829054 4.456016 3.326060 4.571551 3.967722 20 C 3.766396 2.954268 2.416619 3.968645 4.571844 21 O 4.836271 3.108221 2.694151 4.299862 5.340359 22 O 3.369367 5.596589 4.173898 5.339186 4.297885 23 O 3.708369 4.104708 2.759212 4.390002 4.389692 11 12 13 14 15 11 H 0.000000 12 H 4.935365 0.000000 13 H 4.313624 2.509567 0.000000 14 H 2.489184 4.311037 2.516145 0.000000 15 C 3.401881 3.267805 3.770413 3.666098 0.000000 16 H 4.422982 2.897726 3.893016 4.407056 1.092607 17 C 2.888256 3.770606 3.267611 2.560275 1.410135 18 H 3.659428 3.893480 2.897800 2.503996 2.234409 19 C 2.415873 5.090136 4.492966 2.953516 2.330133 20 C 3.325912 4.493474 5.090193 4.456012 1.488307 21 O 4.174338 5.119704 6.111115 5.596992 2.503321 22 O 2.692547 6.110753 5.118904 3.106867 3.538920 23 O 2.758645 5.411624 5.411399 4.104341 2.360483 16 17 18 19 20 16 H 0.000000 17 C 2.234351 0.000000 18 H 2.693832 1.092605 0.000000 19 C 3.346004 1.488227 2.248147 0.000000 20 C 2.248310 2.330102 3.345880 2.279576 0.000000 21 O 2.931693 3.538934 4.532990 3.406725 1.220554 22 O 4.533163 2.503278 2.931706 1.220483 3.406592 23 O 3.342174 2.360410 3.341967 1.409599 1.409620 21 22 23 21 O 0.000000 22 O 4.437516 0.000000 23 O 2.234042 2.233830 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 0.966138 -0.761230 1.438470 2 6 0 0.966197 0.760698 1.438964 3 6 0 1.371010 1.355659 0.134560 4 6 0 2.307142 0.698993 -0.663330 5 6 0 2.307148 -0.697870 -0.663814 6 6 0 1.371060 -1.355290 0.133701 7 1 0 1.212253 2.441553 0.031670 8 1 0 -0.044605 1.145567 1.744742 9 1 0 1.692967 1.129928 2.215935 10 1 0 1.693010 -1.130990 2.215087 11 1 0 -0.044683 -1.146060 1.744146 12 1 0 2.915807 1.255625 -1.390376 13 1 0 2.915954 -1.253941 -1.391191 14 1 0 1.212661 -2.441188 0.030156 15 6 0 -0.292134 0.705355 -1.099060 16 1 0 0.066037 1.347442 -1.907286 17 6 0 -0.291943 -0.704779 -1.099471 18 1 0 0.066132 -1.346391 -1.908113 19 6 0 -1.425128 -1.139972 -0.238472 20 6 0 -1.425891 1.139604 -0.238200 21 8 0 -1.887244 2.218460 0.097917 22 8 0 -1.885513 -2.219055 0.097988 23 8 0 -2.078134 -0.000476 0.273487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202648 0.8805554 0.6751940 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 470.5422102732 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 0.000095 -0.000153 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504196422614E-01 A.U. after 12 cycles NFock= 11 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 -0.000003310 0.000051995 -0.000027438 2 6 -0.000019763 -0.000091701 0.000007675 3 6 -0.000039165 -0.000041216 0.000043608 4 6 0.000044844 0.000185251 0.000005861 5 6 -0.000017338 -0.000110496 -0.000011682 6 6 0.000068354 -0.000009690 0.000025546 7 1 0.000006004 -0.000000236 0.000013094 8 1 -0.000030397 -0.000007909 0.000015656 9 1 0.000006732 -0.000016978 -0.000012739 10 1 -0.000009809 0.000019340 -0.000015283 11 1 -0.000026183 0.000033435 0.000015528 12 1 -0.000011586 0.000015257 0.000010854 13 1 -0.000024061 -0.000013837 0.000017530 14 1 0.000005295 -0.000010797 0.000013588 15 6 -0.000030627 -0.000031417 0.000011266 16 1 -0.000021310 0.000003100 0.000003147 17 6 0.000010719 0.000037149 -0.000038231 18 1 -0.000004410 -0.000009797 -0.000004606 19 6 0.000059548 -0.000065221 -0.000023936 20 6 0.000058390 -0.000048729 -0.000032280 21 8 0.000008559 0.000058547 -0.000014869 22 8 -0.000036139 0.000111328 0.000027388 23 8 0.000005654 -0.000057378 -0.000029677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185251 RMS 0.000041990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125395 RMS 0.000022304 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 13 14 15 18 19 20 22 23 24 25 28 29 31 32 33 34 35 36 37 38 39 40 41 42 44 46 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05952 0.00089 0.00304 0.00730 0.01188 Eigenvalues --- 0.01380 0.01647 0.01767 0.02011 0.02408 Eigenvalues --- 0.02745 0.02909 0.03116 0.03440 0.03481 Eigenvalues --- 0.03985 0.04364 0.04461 0.04901 0.05375 Eigenvalues --- 0.06496 0.06845 0.07040 0.07426 0.07779 Eigenvalues --- 0.07943 0.08605 0.09073 0.09284 0.09978 Eigenvalues --- 0.11105 0.11775 0.12233 0.13928 0.15726 Eigenvalues --- 0.15987 0.17548 0.19490 0.20251 0.24908 Eigenvalues --- 0.26151 0.26941 0.29128 0.31583 0.34011 Eigenvalues --- 0.35267 0.35661 0.35814 0.36163 0.36177 Eigenvalues --- 0.36200 0.36442 0.36520 0.36659 0.36781 Eigenvalues --- 0.38440 0.40420 0.44812 0.51198 0.52608 Eigenvalues --- 0.65113 0.89520 0.961541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D75 D53 D32 1 0.51962 0.47933 0.17072 0.16724 -0.15932 D89 D31 D50 D19 D90 1 -0.15384 -0.15062 0.14136 0.14123 -0.14029 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00366 0.00523 -0.00005 -0.05952 2 R2 0.02596 -0.01196 -0.00001 0.00089 3 R3 -0.01608 0.00209 -0.00001 0.00304 4 R4 -0.01389 0.00401 0.00000 0.00730 5 R5 -0.00243 -0.01241 0.00000 0.01188 6 R6 -0.00857 0.00619 0.00000 0.01380 7 R7 -0.01419 0.00179 -0.00002 0.01647 8 R8 0.06612 -0.09008 -0.00002 0.01767 9 R9 -0.00861 -0.00310 0.00000 0.02011 10 R10 -0.25864 0.47933 0.00002 0.02408 11 R11 -0.04017 0.09279 0.00000 0.02745 12 R12 -0.00810 0.00255 0.00000 0.02909 13 R13 0.06500 -0.08608 0.00001 0.03116 14 R14 -0.00811 0.00341 0.00001 0.03440 15 R15 -0.00861 -0.00017 0.00000 0.03481 16 R16 -0.31761 0.51962 -0.00001 0.03985 17 R17 0.21968 0.05673 0.00000 0.04364 18 R18 -0.00544 -0.00294 0.00001 0.04461 19 R19 0.00488 -0.09063 0.00000 0.04901 20 R20 0.01648 0.01699 -0.00001 0.05375 21 R21 -0.00544 -0.00685 -0.00001 0.06496 22 R22 0.01569 0.01731 -0.00001 0.06845 23 R23 0.01522 0.00895 -0.00001 0.07040 24 R24 -0.00233 0.01973 0.00001 0.07426 25 R25 0.01512 0.00891 0.00000 0.07779 26 R26 0.00344 0.01636 0.00002 0.07943 27 A1 -0.00993 0.01440 -0.00002 0.08605 28 A2 -0.00053 -0.01300 0.00003 0.09073 29 A3 -0.00096 0.00492 0.00001 0.09284 30 A4 -0.00912 -0.00104 -0.00001 0.09978 31 A5 0.00940 -0.00192 -0.00002 0.11105 32 A6 0.01235 -0.00501 -0.00005 0.11775 33 A7 -0.03631 0.02597 0.00002 0.12233 34 A8 0.03559 -0.01250 0.00001 0.13928 35 A9 -0.00482 -0.00929 0.00000 0.15726 36 A10 -0.02333 0.00460 0.00001 0.15987 37 A11 0.02896 -0.02493 0.00002 0.17548 38 A12 0.00218 0.01517 0.00004 0.19490 39 A13 -0.03582 0.03529 0.00001 0.20251 40 A14 -0.00902 0.00469 0.00003 0.24908 41 A15 0.05582 -0.04558 0.00012 0.26151 42 A16 -0.01925 0.02381 -0.00004 0.26941 43 A17 0.10317 -0.07245 0.00012 0.29128 44 A18 0.00179 -0.04252 -0.00003 0.31583 45 A19 -0.02652 0.02283 -0.00005 0.34011 46 A20 0.00964 0.00919 0.00001 0.35267 47 A21 0.01910 -0.03285 0.00000 0.35661 48 A22 -0.02853 0.01586 0.00005 0.35814 49 A23 0.01669 -0.03028 -0.00002 0.36163 50 A24 0.01354 0.01099 0.00002 0.36177 51 A25 -0.03837 0.04167 -0.00001 0.36200 52 A26 -0.01130 0.00899 0.00002 0.36442 53 A27 0.03787 -0.04964 -0.00003 0.36520 54 A28 -0.01532 0.01174 -0.00002 0.36659 55 A29 0.08951 -0.07270 -0.00001 0.36781 56 A30 0.03614 -0.03509 -0.00005 0.38440 57 A31 -0.03922 0.06337 0.00000 0.40420 58 A32 0.09229 -0.06185 -0.00008 0.44812 59 A33 -0.00679 -0.00813 -0.00002 0.51198 60 A34 0.08622 -0.06639 0.00008 0.52608 61 A35 -0.05063 0.03758 -0.00002 0.65113 62 A36 -0.02318 0.00808 -0.00012 0.89520 63 A37 -0.01400 0.02295 0.00005 0.96154 64 A38 0.02251 -0.01973 0.000001000.00000 65 A39 0.07040 -0.08669 0.000001000.00000 66 A40 0.07457 -0.04459 0.000001000.00000 67 A41 -0.05371 0.04919 0.000001000.00000 68 A42 -0.00427 0.01369 0.000001000.00000 69 A43 -0.02759 0.01555 0.000001000.00000 70 A44 -0.03013 0.01140 0.000001000.00000 71 A45 0.01886 -0.01199 0.000001000.00000 72 A46 0.01127 0.00056 0.000001000.00000 73 A47 -0.08884 0.04157 0.000001000.00000 74 A48 0.01809 -0.02941 0.000001000.00000 75 A49 0.08223 0.00020 0.000001000.00000 76 A50 -0.02859 0.01092 0.000001000.00000 77 A51 0.02291 -0.01659 0.000001000.00000 78 A52 0.00570 0.00563 0.000001000.00000 79 A53 -0.02282 -0.00718 0.000001000.00000 80 D1 0.01163 0.00027 0.000001000.00000 81 D2 -0.01824 0.01573 0.000001000.00000 82 D3 0.00179 0.02157 0.000001000.00000 83 D4 -0.00674 -0.00081 0.000001000.00000 84 D5 -0.03661 0.01466 0.000001000.00000 85 D6 -0.01658 0.02049 0.000001000.00000 86 D7 0.00731 -0.01158 0.000001000.00000 87 D8 -0.02256 0.00389 0.000001000.00000 88 D9 -0.00254 0.00972 0.000001000.00000 89 D10 0.13414 -0.13687 0.000001000.00000 90 D11 -0.04297 0.03245 0.000001000.00000 91 D12 0.01568 -0.03201 0.000001000.00000 92 D13 0.14728 -0.12877 0.000001000.00000 93 D14 -0.02983 0.04055 0.000001000.00000 94 D15 0.02881 -0.02391 0.000001000.00000 95 D16 0.13282 -0.12125 0.000001000.00000 96 D17 -0.04429 0.04807 0.000001000.00000 97 D18 0.01435 -0.01639 0.000001000.00000 98 D19 -0.18275 0.14123 0.000001000.00000 99 D20 -0.00711 -0.03464 0.000001000.00000 100 D21 -0.03662 0.03743 0.000001000.00000 101 D22 -0.18479 0.13498 0.000001000.00000 102 D23 -0.00915 -0.04089 0.000001000.00000 103 D24 -0.03867 0.03118 0.000001000.00000 104 D25 -0.19134 0.12846 0.000001000.00000 105 D26 -0.01570 -0.04740 0.000001000.00000 106 D27 -0.04521 0.02466 0.000001000.00000 107 D28 0.04072 -0.00213 0.000001000.00000 108 D29 0.00293 0.02555 0.000001000.00000 109 D30 0.02651 0.00684 0.000001000.00000 110 D31 0.21532 -0.15062 0.000001000.00000 111 D32 0.23193 -0.15932 0.000001000.00000 112 D33 0.03351 0.02937 0.000001000.00000 113 D34 0.05011 0.02067 0.000001000.00000 114 D35 0.09524 -0.06067 0.000001000.00000 115 D36 0.11184 -0.06937 0.000001000.00000 116 D37 0.01975 -0.01155 0.000001000.00000 117 D38 -0.00002 0.00263 0.000001000.00000 118 D39 0.01742 -0.00160 0.000001000.00000 119 D40 0.01546 0.00085 0.000001000.00000 120 D41 -0.00430 0.01503 0.000001000.00000 121 D42 0.01313 0.01081 0.000001000.00000 122 D43 0.01517 0.00589 0.000001000.00000 123 D44 -0.00460 0.02007 0.000001000.00000 124 D45 0.01284 0.01585 0.000001000.00000 125 D46 -0.05448 0.00318 0.000001000.00000 126 D47 -0.04192 -0.01847 0.000001000.00000 127 D48 -0.07009 0.00765 0.000001000.00000 128 D49 -0.05753 -0.01401 0.000001000.00000 129 D50 -0.11346 0.14136 0.000001000.00000 130 D51 0.07138 -0.03570 0.000001000.00000 131 D52 -0.02289 0.04769 0.000001000.00000 132 D53 -0.12636 0.16724 0.000001000.00000 133 D54 0.05847 -0.00982 0.000001000.00000 134 D55 -0.03580 0.07357 0.000001000.00000 135 D56 0.00325 0.01103 0.000001000.00000 136 D57 -0.02150 0.02518 0.000001000.00000 137 D58 -0.02903 0.02009 0.000001000.00000 138 D59 0.01613 -0.00722 0.000001000.00000 139 D60 -0.00862 0.00693 0.000001000.00000 140 D61 -0.01615 0.00184 0.000001000.00000 141 D62 0.01024 -0.00094 0.000001000.00000 142 D63 -0.01451 0.01321 0.000001000.00000 143 D64 -0.02204 0.00812 0.000001000.00000 144 D65 -0.06059 0.04094 0.000001000.00000 145 D66 -0.03075 0.03037 0.000001000.00000 146 D67 -0.03334 0.02354 0.000001000.00000 147 D68 -0.01273 -0.00507 0.000001000.00000 148 D69 -0.09846 0.10223 0.000001000.00000 149 D70 0.07862 -0.05763 0.000001000.00000 150 D71 0.07969 -0.07557 0.000001000.00000 151 D72 -0.00605 0.03173 0.000001000.00000 152 D73 0.17104 -0.12813 0.000001000.00000 153 D74 -0.10114 0.06342 0.000001000.00000 154 D75 -0.18688 0.17072 0.000001000.00000 155 D76 -0.00979 0.01086 0.000001000.00000 156 D77 -0.04459 0.00379 0.000001000.00000 157 D78 -0.03707 -0.01074 0.000001000.00000 158 D79 -0.13583 0.11464 0.000001000.00000 159 D80 -0.20054 0.11518 0.000001000.00000 160 D81 -0.19302 0.10065 0.000001000.00000 161 D82 0.04262 -0.02493 0.000001000.00000 162 D83 -0.02208 -0.02439 0.000001000.00000 163 D84 -0.01457 -0.03892 0.000001000.00000 164 D85 0.08576 -0.02800 0.000001000.00000 165 D86 0.08388 -0.01444 0.000001000.00000 166 D87 0.03301 0.00699 0.000001000.00000 167 D88 0.03112 0.02054 0.000001000.00000 168 D89 0.20780 -0.15384 0.000001000.00000 169 D90 0.20592 -0.14029 0.000001000.00000 170 D91 -0.04043 -0.04507 0.000001000.00000 171 D92 -0.04184 -0.03439 0.000001000.00000 172 D93 0.10039 0.00753 0.000001000.00000 173 D94 0.03425 0.05193 0.000001000.00000 174 D95 0.04010 0.04048 0.000001000.00000 RFO step: Lambda0=3.875780269D-08 Lambda=-4.87598779D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080630 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87603 0.00010 0.00000 0.00055 0.00055 2.87658 R2 2.81518 0.00004 0.00000 0.00018 0.00018 2.81535 R3 2.12810 0.00002 0.00000 0.00010 0.00010 2.12820 R4 2.12398 0.00004 0.00000 0.00014 0.00014 2.12412 R5 2.81520 0.00001 0.00000 0.00016 0.00016 2.81536 R6 2.12403 0.00001 0.00000 0.00006 0.00006 2.12409 R7 2.12811 0.00002 0.00000 0.00004 0.00004 2.12815 R8 2.63492 0.00006 0.00000 0.00006 0.00006 2.63498 R9 2.08295 0.00000 0.00000 0.00001 0.00001 2.08297 R10 4.10152 -0.00006 0.00000 0.00015 0.00015 4.10166 R11 2.63969 -0.00013 0.00000 -0.00033 -0.00033 2.63936 R12 2.07776 -0.00002 0.00000 -0.00005 -0.00005 2.07771 R13 2.63513 -0.00004 0.00000 -0.00023 -0.00023 2.63490 R14 2.07779 -0.00003 0.00000 -0.00011 -0.00011 2.07768 R15 2.08298 -0.00001 0.00000 -0.00004 -0.00004 2.08294 R16 4.10095 -0.00004 0.00000 0.00005 0.00005 4.10100 R17 4.56675 0.00001 0.00000 -0.00364 -0.00364 4.56311 R18 2.06473 -0.00002 0.00000 -0.00009 -0.00009 2.06464 R19 2.66477 0.00001 0.00000 -0.00007 -0.00007 2.66470 R20 2.81249 -0.00007 0.00000 -0.00032 -0.00032 2.81217 R21 2.06472 -0.00001 0.00000 -0.00005 -0.00005 2.06468 R22 2.81234 -0.00002 0.00000 -0.00004 -0.00004 2.81230 R23 2.30638 0.00012 0.00000 0.00023 0.00023 2.30661 R24 2.66376 0.00004 0.00000 0.00017 0.00017 2.66392 R25 2.30651 -0.00006 0.00000 -0.00007 -0.00007 2.30644 R26 2.66380 -0.00002 0.00000 -0.00001 -0.00001 2.66379 A1 1.98127 -0.00002 0.00000 -0.00007 -0.00007 1.98120 A2 1.90508 0.00002 0.00000 0.00015 0.00015 1.90523 A3 1.92020 0.00002 0.00000 0.00022 0.00022 1.92042 A4 1.87301 0.00000 0.00000 -0.00012 -0.00012 1.87288 A5 1.92422 0.00000 0.00000 -0.00012 -0.00012 1.92410 A6 1.85512 -0.00001 0.00000 -0.00006 -0.00006 1.85506 A7 1.98133 -0.00002 0.00000 -0.00011 -0.00011 1.98122 A8 1.92034 0.00002 0.00000 0.00000 0.00000 1.92034 A9 1.90511 0.00001 0.00000 0.00017 0.00017 1.90528 A10 1.92391 0.00000 0.00000 -0.00001 -0.00001 1.92390 A11 1.87318 0.00000 0.00000 -0.00006 -0.00006 1.87312 A12 1.85502 0.00000 0.00000 0.00002 0.00002 1.85504 A13 2.08909 -0.00001 0.00000 0.00021 0.00021 2.08930 A14 2.02199 0.00000 0.00000 0.00002 0.00002 2.02201 A15 1.74141 0.00003 0.00000 -0.00024 -0.00024 1.74116 A16 2.10278 0.00002 0.00000 -0.00011 -0.00011 2.10268 A17 1.61893 -0.00003 0.00000 -0.00024 -0.00024 1.61868 A18 1.70293 -0.00001 0.00000 0.00018 0.00018 1.70311 A19 2.06139 0.00002 0.00000 0.00026 0.00026 2.06165 A20 2.10788 -0.00001 0.00000 -0.00011 -0.00011 2.10777 A21 2.10137 -0.00002 0.00000 -0.00021 -0.00021 2.10116 A22 2.06151 0.00003 0.00000 0.00000 0.00000 2.06151 A23 2.10131 -0.00001 0.00000 -0.00008 -0.00008 2.10123 A24 2.10786 -0.00002 0.00000 -0.00003 -0.00003 2.10783 A25 2.08906 0.00001 0.00000 -0.00018 -0.00018 2.08888 A26 2.02202 -0.00001 0.00000 0.00006 0.00006 2.02207 A27 1.74149 0.00002 0.00000 0.00058 0.00058 1.74207 A28 2.10272 0.00000 0.00000 0.00010 0.00010 2.10283 A29 1.61892 -0.00002 0.00000 -0.00031 -0.00031 1.61861 A30 1.70298 0.00000 0.00000 -0.00020 -0.00020 1.70279 A31 1.86497 -0.00003 0.00000 0.00119 0.00119 1.86616 A32 1.56397 0.00001 0.00000 -0.00010 -0.00010 1.56387 A33 1.87516 0.00000 0.00000 -0.00027 -0.00027 1.87489 A34 1.73914 -0.00002 0.00000 -0.00029 -0.00029 1.73885 A35 2.19864 -0.00001 0.00000 0.00029 0.00029 2.19893 A36 2.10148 -0.00001 0.00000 -0.00013 -0.00013 2.10135 A37 1.86716 0.00002 0.00000 0.00016 0.00016 1.86732 A38 1.87517 0.00000 0.00000 0.00032 0.00032 1.87549 A39 1.56419 0.00000 0.00000 -0.00020 -0.00020 1.56399 A40 1.73867 0.00000 0.00000 -0.00030 -0.00030 1.73837 A41 2.19875 -0.00001 0.00000 0.00002 0.00002 2.19877 A42 1.86727 0.00000 0.00000 0.00001 0.00001 1.86729 A43 2.10134 0.00001 0.00000 0.00005 0.00005 2.10139 A44 2.35358 0.00000 0.00000 -0.00002 -0.00002 2.35357 A45 1.90336 -0.00003 0.00000 -0.00019 -0.00019 1.90318 A46 2.02623 0.00003 0.00000 0.00020 0.00020 2.02643 A47 1.61073 0.00003 0.00000 0.00035 0.00035 1.61107 A48 1.55870 -0.00002 0.00000 0.00068 0.00068 1.55938 A49 1.53941 -0.00001 0.00000 -0.00129 -0.00129 1.53812 A50 2.35340 0.00002 0.00000 0.00015 0.00015 2.35355 A51 1.90335 -0.00001 0.00000 -0.00011 -0.00011 1.90325 A52 2.02643 -0.00001 0.00000 -0.00005 -0.00005 2.02638 A53 1.88348 0.00002 0.00000 0.00011 0.00011 1.88359 D1 0.00011 0.00000 0.00000 -0.00224 -0.00224 -0.00212 D2 2.16541 -0.00001 0.00000 -0.00233 -0.00233 2.16308 D3 -2.08852 0.00000 0.00000 -0.00221 -0.00221 -2.09074 D4 2.08848 0.00000 0.00000 -0.00234 -0.00234 2.08614 D5 -2.02941 -0.00001 0.00000 -0.00244 -0.00244 -2.03185 D6 -0.00016 0.00000 0.00000 -0.00231 -0.00231 -0.00247 D7 -2.16543 0.00001 0.00000 -0.00220 -0.00220 -2.16763 D8 -0.00014 0.00000 0.00000 -0.00230 -0.00230 -0.00244 D9 2.02911 0.00001 0.00000 -0.00217 -0.00217 2.02694 D10 0.57376 0.00000 0.00000 0.00163 0.00163 0.57539 D11 -2.95724 0.00001 0.00000 0.00160 0.00160 -2.95564 D12 -1.15216 0.00001 0.00000 0.00170 0.00170 -1.15046 D13 -1.53278 -0.00001 0.00000 0.00158 0.00158 -1.53120 D14 1.21940 0.00000 0.00000 0.00155 0.00155 1.22095 D15 3.02449 0.00000 0.00000 0.00165 0.00165 3.02614 D16 2.73712 0.00000 0.00000 0.00178 0.00178 2.73890 D17 -0.79388 0.00001 0.00000 0.00175 0.00175 -0.79213 D18 1.01120 0.00001 0.00000 0.00185 0.00185 1.01305 D19 -0.57404 0.00002 0.00000 0.00191 0.00191 -0.57213 D20 2.95680 0.00000 0.00000 0.00161 0.00161 2.95841 D21 1.15183 0.00000 0.00000 0.00153 0.00153 1.15336 D22 -2.73739 0.00002 0.00000 0.00200 0.00200 -2.73539 D23 0.79344 0.00000 0.00000 0.00170 0.00170 0.79514 D24 -1.01152 0.00000 0.00000 0.00162 0.00162 -1.00990 D25 1.53269 0.00001 0.00000 0.00201 0.00201 1.53470 D26 -1.21966 0.00000 0.00000 0.00171 0.00171 -1.21795 D27 -3.02462 -0.00001 0.00000 0.00163 0.00163 -3.02299 D28 -1.45705 0.00000 0.00000 -0.00116 -0.00116 -1.45821 D29 0.74117 -0.00002 0.00000 -0.00131 -0.00131 0.73986 D30 2.76568 -0.00002 0.00000 -0.00137 -0.00137 2.76431 D31 0.59978 0.00000 0.00000 -0.00046 -0.00047 0.59931 D32 -2.71069 0.00000 0.00000 -0.00084 -0.00084 -2.71153 D33 -2.94927 0.00001 0.00000 -0.00011 -0.00011 -2.94939 D34 0.02345 0.00001 0.00000 -0.00049 -0.00049 0.02296 D35 -1.19606 -0.00001 0.00000 -0.00007 -0.00007 -1.19613 D36 1.77666 -0.00002 0.00000 -0.00045 -0.00045 1.77621 D37 2.98006 -0.00001 0.00000 -0.00031 -0.00031 2.97976 D38 -1.07175 -0.00002 0.00000 -0.00010 -0.00010 -1.07185 D39 0.87148 0.00000 0.00000 -0.00012 -0.00012 0.87136 D40 -1.19531 -0.00002 0.00000 -0.00018 -0.00018 -1.19549 D41 1.03606 -0.00003 0.00000 0.00002 0.00002 1.03609 D42 2.97930 -0.00001 0.00000 0.00000 0.00000 2.97930 D43 0.92082 -0.00001 0.00000 -0.00031 -0.00031 0.92051 D44 -3.13099 -0.00002 0.00000 -0.00011 -0.00011 -3.13110 D45 -1.18776 0.00000 0.00000 -0.00013 -0.00013 -1.18789 D46 -0.00007 0.00000 0.00000 -0.00026 -0.00026 -0.00033 D47 2.97352 -0.00001 0.00000 -0.00092 -0.00092 2.97260 D48 -2.97344 0.00001 0.00000 0.00011 0.00011 -2.97334 D49 0.00015 0.00000 0.00000 -0.00056 -0.00056 -0.00041 D50 -0.59960 -0.00001 0.00000 -0.00033 -0.00033 -0.59993 D51 2.94960 -0.00001 0.00000 -0.00028 -0.00028 2.94932 D52 1.19634 0.00000 0.00000 0.00013 0.00013 1.19646 D53 2.71065 0.00000 0.00000 0.00035 0.00035 2.71100 D54 -0.02333 0.00000 0.00000 0.00039 0.00039 -0.02294 D55 -1.77660 0.00001 0.00000 0.00080 0.00080 -1.77580 D56 1.07173 0.00001 0.00000 -0.00006 -0.00006 1.07167 D57 -2.97988 0.00001 0.00000 -0.00004 -0.00004 -2.97992 D58 -0.87144 0.00001 0.00000 -0.00005 -0.00005 -0.87150 D59 -1.03607 0.00001 0.00000 0.00010 0.00010 -1.03597 D60 1.19550 0.00000 0.00000 0.00012 0.00012 1.19563 D61 -2.97925 0.00000 0.00000 0.00011 0.00011 -2.97914 D62 3.13103 0.00001 0.00000 0.00008 0.00008 3.13112 D63 -0.92057 0.00000 0.00000 0.00010 0.00010 -0.92047 D64 1.18786 0.00001 0.00000 0.00009 0.00009 1.18795 D65 -0.07047 0.00001 0.00000 0.00133 0.00133 -0.06915 D66 -2.42406 -0.00001 0.00000 0.00114 0.00114 -2.42292 D67 1.83200 0.00000 0.00000 0.00117 0.00117 1.83317 D68 0.00006 0.00000 0.00000 -0.00021 -0.00021 -0.00015 D69 -1.79204 0.00000 0.00000 -0.00022 -0.00022 -1.79226 D70 1.85371 -0.00001 0.00000 -0.00042 -0.00042 1.85329 D71 1.79180 0.00000 0.00000 -0.00042 -0.00042 1.79139 D72 -0.00030 0.00000 0.00000 -0.00043 -0.00043 -0.00073 D73 -2.63774 0.00000 0.00000 -0.00062 -0.00062 -2.63836 D74 -1.85405 0.00001 0.00000 0.00016 0.00016 -1.85389 D75 2.63703 0.00001 0.00000 0.00015 0.00015 2.63718 D76 -0.00041 0.00001 0.00000 -0.00004 -0.00004 -0.00046 D77 1.20529 0.00000 0.00000 0.00074 0.00074 1.20603 D78 -1.93953 0.00000 0.00000 0.00067 0.00067 -1.93886 D79 -2.05080 0.00000 0.00000 -0.00025 -0.00025 -2.05104 D80 -0.45734 0.00000 0.00000 0.00106 0.00106 -0.45627 D81 2.68103 0.00000 0.00000 0.00100 0.00100 2.68202 D82 1.56135 0.00000 0.00000 -0.00093 -0.00093 1.56042 D83 -3.12838 0.00000 0.00000 0.00038 0.00038 -3.12799 D84 0.00998 0.00000 0.00000 0.00032 0.00032 0.01030 D85 -1.20433 0.00000 0.00000 0.00007 0.00007 -1.20426 D86 1.94009 0.00000 0.00000 -0.00001 -0.00001 1.94008 D87 3.12947 -0.00001 0.00000 -0.00016 -0.00016 3.12931 D88 -0.00929 -0.00001 0.00000 -0.00024 -0.00024 -0.00953 D89 0.45824 0.00000 0.00000 -0.00033 -0.00033 0.45791 D90 -2.68052 0.00000 0.00000 -0.00041 -0.00041 -2.68093 D91 0.01553 0.00000 0.00000 0.00044 0.00044 0.01597 D92 -3.12382 0.00000 0.00000 0.00038 0.00038 -3.12345 D93 -1.61800 -0.00003 0.00000 -0.00039 -0.00039 -1.61840 D94 -0.01579 0.00000 0.00000 -0.00047 -0.00047 -0.01626 D95 3.12325 0.00000 0.00000 -0.00052 -0.00052 3.12273 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003967 0.001800 NO RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-2.243359D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150432 0.785654 -0.187510 2 6 0 -1.159147 -0.736487 -0.200508 3 6 0 0.168031 -1.341145 0.103721 4 6 0 1.333168 -0.686430 -0.293872 5 6 0 1.340923 0.710171 -0.280302 6 6 0 0.182903 1.369747 0.129698 7 1 0 0.171124 -2.428867 0.282120 8 1 0 -1.935517 -1.123111 0.514466 9 1 0 -1.464793 -1.095720 -1.223143 10 1 0 -1.449333 1.165725 -1.204624 11 1 0 -1.924132 1.168990 0.532144 12 1 0 2.265444 -1.246232 -0.456131 13 1 0 2.279389 1.262685 -0.431364 14 1 0 0.197702 2.453658 0.329347 15 6 0 0.394587 -0.711669 2.168554 16 1 0 1.269543 -1.359282 2.262028 17 6 0 0.402124 0.698349 2.181707 18 1 0 1.283985 1.334583 2.287807 19 6 0 -0.911701 1.135107 2.727473 20 6 0 -0.923565 -1.144501 2.706779 21 8 0 -1.452184 -2.222758 2.924919 22 8 0 -1.429413 2.214771 2.964486 23 8 0 -1.689423 -0.003480 3.020703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522221 0.000000 3 C 2.519213 1.489822 0.000000 4 C 2.889050 2.494565 1.394373 0.000000 5 C 2.494224 2.889556 2.393961 1.396688 0.000000 6 C 1.489821 2.519197 2.711057 2.393821 1.394327 7 H 3.507165 2.206060 1.102258 2.172141 3.396808 8 H 2.180026 1.124018 2.154337 3.395350 3.837661 9 H 2.170467 1.126166 2.118235 2.976516 3.467309 10 H 1.126196 2.170453 3.257612 3.464428 2.974463 11 H 1.124038 2.180097 3.295675 3.838605 3.395757 12 H 3.983582 3.471744 2.172921 1.099475 2.170984 13 H 3.471411 3.984158 3.394714 2.171011 1.099459 14 H 2.206092 3.506966 3.801621 3.396739 2.172181 15 C 3.190626 2.833225 2.170508 2.635358 2.985646 16 H 4.056755 3.514327 2.423209 2.643747 3.278898 17 C 2.833944 3.189243 2.921020 2.985456 2.634952 18 H 3.514954 4.055852 3.629753 3.279020 2.643542 19 C 2.945545 3.483844 3.765863 4.181621 3.781745 20 C 3.486241 2.945215 2.829516 3.782403 4.182149 21 O 4.339218 3.473207 3.370682 4.525385 5.164975 22 O 3.472072 4.335914 4.835323 5.163885 4.524072 23 O 3.347518 3.345847 3.707866 4.537498 4.537503 6 7 8 9 10 6 C 0.000000 7 H 3.801688 0.000000 8 H 3.293948 2.489361 0.000000 9 H 3.259388 2.592165 1.800449 0.000000 10 H 2.118074 4.213951 2.903518 2.261574 0.000000 11 H 2.154499 4.170993 2.292198 2.901885 1.800502 12 H 3.394630 2.515912 4.313386 3.811250 4.491920 13 H 2.172903 4.310614 4.934780 4.495319 3.809292 14 H 1.102244 4.882825 4.168714 4.215709 2.593176 15 C 2.921307 2.560730 2.886984 3.886952 4.278199 16 H 3.629768 2.504110 3.658164 4.437620 5.077955 17 C 2.170155 3.666233 3.400290 4.277507 3.887618 18 H 2.423025 4.407356 4.421560 5.078280 4.438087 19 C 2.828718 4.455802 3.323425 4.570544 3.968800 20 C 3.766571 2.954134 2.414693 3.967315 4.573035 21 O 4.836617 3.108375 2.693161 4.298464 5.341812 22 O 3.368924 5.596443 4.171355 5.338243 4.299113 23 O 3.708000 4.104141 2.755968 4.387901 4.390680 11 12 13 14 15 11 H 0.000000 12 H 4.935842 0.000000 13 H 4.313550 2.509078 0.000000 14 H 2.488710 4.310652 2.516053 0.000000 15 C 3.404581 3.267237 3.769632 3.666162 0.000000 16 H 4.425406 2.897065 3.892153 4.407110 1.092561 17 C 2.890333 3.769821 3.266610 2.560105 1.410099 18 H 3.660846 3.892694 2.896530 2.503579 2.234367 19 C 2.417775 5.089240 4.491946 2.953025 2.330099 20 C 3.329026 4.492675 5.089342 4.456027 1.488137 21 O 4.177566 5.119166 6.110449 5.597141 2.503206 22 O 2.693454 6.109921 5.117956 3.106208 3.539002 23 O 2.760924 5.410526 5.410306 4.103921 2.360252 16 17 18 19 20 16 H 0.000000 17 C 2.234438 0.000000 18 H 2.694027 1.092580 0.000000 19 C 3.346109 1.488205 2.248140 0.000000 20 C 2.248034 2.330074 3.345844 2.279734 0.000000 21 O 2.931351 3.538882 4.532903 3.406812 1.220517 22 O 4.533395 2.503359 2.931750 1.220604 3.406906 23 O 3.342046 2.360306 3.341962 1.409687 1.409616 21 22 23 21 O 0.000000 22 O 4.437764 0.000000 23 O 2.233977 2.234145 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 0.967375 -0.761524 1.438590 2 6 0 0.964795 0.760695 1.439194 3 6 0 1.369981 1.356330 0.135118 4 6 0 2.306359 0.700276 -0.663046 5 6 0 2.307186 -0.696412 -0.664223 6 6 0 1.371809 -1.354726 0.133173 7 1 0 1.210952 2.442226 0.032580 8 1 0 -0.047049 1.143804 1.743852 9 1 0 1.690100 1.131313 2.216899 10 1 0 1.695888 -1.130252 2.214236 11 1 0 -0.042408 -1.148389 1.745401 12 1 0 2.914458 1.257417 -1.390133 13 1 0 2.915615 -1.251660 -1.392456 14 1 0 1.213760 -2.440598 0.029034 15 6 0 -0.292669 0.705629 -1.099096 16 1 0 0.065298 1.348328 -1.906862 17 6 0 -0.291510 -0.704470 -1.099755 18 1 0 0.066974 -1.345698 -1.908486 19 6 0 -1.424185 -1.140606 -0.238602 20 6 0 -1.426389 1.139126 -0.238102 21 8 0 -1.888604 2.217575 0.098006 22 8 0 -1.883858 -2.220187 0.097674 23 8 0 -2.077551 -0.001439 0.273872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200892 0.8807168 0.6752891 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 470.5480617003 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 -0.000015 -0.000297 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504195896576E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014017 -0.000065213 0.000012276 2 6 0.000046819 0.000072788 0.000000406 3 6 -0.000052615 0.000027782 -0.000012661 4 6 -0.000004405 -0.000072584 0.000005231 5 6 0.000045318 0.000015223 0.000007004 6 6 -0.000107633 0.000012447 -0.000007246 7 1 -0.000002647 0.000010290 0.000019350 8 1 -0.000022141 0.000011056 -0.000023152 9 1 0.000007372 0.000023546 0.000008227 10 1 0.000001012 -0.000021322 0.000019903 11 1 0.000019314 -0.000028450 0.000000593 12 1 0.000007166 -0.000017790 -0.000006787 13 1 0.000017711 0.000018187 -0.000014199 14 1 -0.000002395 0.000002714 0.000008910 15 6 0.000056346 -0.000024327 -0.000037184 16 1 0.000024241 0.000005421 0.000011578 17 6 0.000004009 0.000051785 0.000006957 18 1 0.000012192 -0.000001247 0.000003682 19 6 -0.000082678 0.000058473 0.000007228 20 6 0.000011313 0.000039612 0.000005908 21 8 -0.000028431 -0.000026478 -0.000002429 22 8 0.000062744 -0.000168874 -0.000022545 23 8 -0.000026628 0.000076961 0.000008948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168874 RMS 0.000038631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180365 RMS 0.000021725 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 13 14 15 18 19 20 22 23 24 25 28 29 31 32 33 34 35 36 37 38 39 40 41 42 44 46 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05825 0.00089 0.00324 0.00710 0.01109 Eigenvalues --- 0.01371 0.01628 0.01796 0.02018 0.02394 Eigenvalues --- 0.02742 0.02900 0.03089 0.03420 0.03447 Eigenvalues --- 0.03979 0.04355 0.04463 0.04900 0.05374 Eigenvalues --- 0.06492 0.06839 0.07026 0.07423 0.07751 Eigenvalues --- 0.07938 0.08642 0.09065 0.09294 0.09959 Eigenvalues --- 0.11066 0.11671 0.12219 0.13934 0.15723 Eigenvalues --- 0.15987 0.17538 0.19489 0.20272 0.24929 Eigenvalues --- 0.26344 0.26984 0.29375 0.31600 0.34202 Eigenvalues --- 0.35274 0.35671 0.35840 0.36166 0.36188 Eigenvalues --- 0.36202 0.36449 0.36550 0.36666 0.36782 Eigenvalues --- 0.38480 0.40514 0.44870 0.51242 0.52693 Eigenvalues --- 0.65231 0.89680 0.962841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D75 D53 D89 1 0.52059 0.48177 0.16831 0.16283 -0.15308 D32 D31 D50 D19 D90 1 -0.15270 -0.14861 0.14185 0.13875 -0.13727 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00360 -0.00249 -0.00001 -0.05825 2 R2 0.02589 -0.01227 0.00001 0.00089 3 R3 -0.01606 0.00117 0.00001 0.00324 4 R4 -0.01387 0.00343 0.00000 0.00710 5 R5 -0.00241 -0.01567 -0.00001 0.01109 6 R6 -0.00855 0.00519 0.00000 0.01371 7 R7 -0.01416 0.00065 0.00000 0.01628 8 R8 0.06609 -0.09087 -0.00001 0.01796 9 R9 -0.00860 -0.00391 0.00001 0.02018 10 R10 -0.25848 0.48177 -0.00001 0.02394 11 R11 -0.04015 0.09395 0.00000 0.02742 12 R12 -0.00809 0.00276 0.00000 0.02900 13 R13 0.06496 -0.08476 0.00000 0.03089 14 R14 -0.00809 0.00444 0.00000 0.03420 15 R15 -0.00860 0.00009 0.00001 0.03447 16 R16 -0.31744 0.52059 0.00001 0.03979 17 R17 0.22033 0.07023 0.00001 0.04355 18 R18 -0.00542 -0.00187 0.00000 0.04463 19 R19 0.00491 -0.09071 0.00001 0.04900 20 R20 0.01647 0.02088 0.00000 0.05374 21 R21 -0.00543 -0.00624 0.00001 0.06492 22 R22 0.01567 0.01767 0.00001 0.06839 23 R23 0.01519 0.00417 0.00000 0.07026 24 R24 -0.00235 0.01578 0.00000 0.07423 25 R25 0.01511 0.00898 0.00001 0.07751 26 R26 0.00344 0.01617 0.00000 0.07938 27 A1 -0.00994 0.01570 0.00003 0.08642 28 A2 -0.00052 -0.01628 -0.00001 0.09065 29 A3 -0.00098 0.00295 -0.00001 0.09294 30 A4 -0.00912 -0.00172 0.00000 0.09959 31 A5 0.00942 0.00067 -0.00003 0.11066 32 A6 0.01234 -0.00297 -0.00006 0.11671 33 A7 -0.03626 0.02644 0.00000 0.12219 34 A8 0.03558 -0.01563 -0.00002 0.13934 35 A9 -0.00484 -0.01046 0.00000 0.15723 36 A10 -0.02332 0.00565 -0.00001 0.15987 37 A11 0.02893 -0.02322 0.00001 0.17538 38 A12 0.00216 0.01638 0.00000 0.19489 39 A13 -0.03577 0.03553 -0.00003 0.20272 40 A14 -0.00902 0.00575 0.00003 0.24929 41 A15 0.05586 -0.04205 -0.00010 0.26344 42 A16 -0.01922 0.02541 0.00005 0.26984 43 A17 0.10315 -0.07314 -0.00010 0.29375 44 A18 0.00171 -0.05289 0.00002 0.31600 45 A19 -0.02652 0.02200 -0.00006 0.34202 46 A20 0.00964 0.00888 -0.00001 0.35274 47 A21 0.01910 -0.03104 -0.00002 0.35671 48 A22 -0.02855 0.01414 -0.00004 0.35840 49 A23 0.01670 -0.02820 0.00001 0.36166 50 A24 0.01355 0.01132 0.00003 0.36188 51 A25 -0.03837 0.04099 0.00002 0.36202 52 A26 -0.01131 0.01053 -0.00002 0.36449 53 A27 0.03779 -0.04875 0.00001 0.36550 54 A28 -0.01529 0.01255 0.00002 0.36666 55 A29 0.08954 -0.07303 0.00001 0.36782 56 A30 0.03611 -0.03989 0.00006 0.38480 57 A31 -0.03942 0.06370 0.00003 0.40514 58 A32 0.09227 -0.05644 0.00002 0.44870 59 A33 -0.00681 -0.01020 0.00003 0.51242 60 A34 0.08625 -0.06629 -0.00004 0.52693 61 A35 -0.05059 0.03523 0.00000 0.65231 62 A36 -0.02311 0.01037 0.00014 0.89680 63 A37 -0.01398 0.02111 -0.00012 0.96284 64 A38 0.02250 -0.01908 0.000001000.00000 65 A39 0.07037 -0.08607 0.000001000.00000 66 A40 0.07458 -0.04590 0.000001000.00000 67 A41 -0.05369 0.04844 0.000001000.00000 68 A42 -0.00429 0.01191 0.000001000.00000 69 A43 -0.02755 0.01815 0.000001000.00000 70 A44 -0.03008 0.01143 0.000001000.00000 71 A45 0.01887 -0.00722 0.000001000.00000 72 A46 0.01122 -0.00424 0.000001000.00000 73 A47 -0.08882 0.03905 0.000001000.00000 74 A48 0.01803 -0.02611 0.000001000.00000 75 A49 0.08233 -0.00462 0.000001000.00000 76 A50 -0.02853 0.01113 0.000001000.00000 77 A51 0.02288 -0.01439 0.000001000.00000 78 A52 0.00567 0.00323 0.000001000.00000 79 A53 -0.02278 -0.01050 0.000001000.00000 80 D1 0.01198 0.00099 0.000001000.00000 81 D2 -0.01784 0.01577 0.000001000.00000 82 D3 0.00215 0.02061 0.000001000.00000 83 D4 -0.00639 -0.00239 0.000001000.00000 84 D5 -0.03621 0.01239 0.000001000.00000 85 D6 -0.01621 0.01723 0.000001000.00000 86 D7 0.00764 -0.01371 0.000001000.00000 87 D8 -0.02218 0.00107 0.000001000.00000 88 D9 -0.00218 0.00592 0.000001000.00000 89 D10 0.13392 -0.13651 0.000001000.00000 90 D11 -0.04310 0.03742 0.000001000.00000 91 D12 0.01548 -0.03165 0.000001000.00000 92 D13 0.14704 -0.12464 0.000001000.00000 93 D14 -0.02997 0.04928 0.000001000.00000 94 D15 0.02861 -0.01978 0.000001000.00000 95 D16 0.13258 -0.12052 0.000001000.00000 96 D17 -0.04443 0.05340 0.000001000.00000 97 D18 0.01414 -0.01566 0.000001000.00000 98 D19 -0.18297 0.13875 0.000001000.00000 99 D20 -0.00735 -0.04546 0.000001000.00000 100 D21 -0.03680 0.03631 0.000001000.00000 101 D22 -0.18505 0.13546 0.000001000.00000 102 D23 -0.00944 -0.04875 0.000001000.00000 103 D24 -0.03889 0.03302 0.000001000.00000 104 D25 -0.19157 0.12600 0.000001000.00000 105 D26 -0.01595 -0.05821 0.000001000.00000 106 D27 -0.04540 0.02356 0.000001000.00000 107 D28 0.04094 -0.00545 0.000001000.00000 108 D29 0.00323 0.02133 0.000001000.00000 109 D30 0.02676 0.00586 0.000001000.00000 110 D31 0.21533 -0.14861 0.000001000.00000 111 D32 0.23191 -0.15270 0.000001000.00000 112 D33 0.03354 0.03997 0.000001000.00000 113 D34 0.05011 0.03588 0.000001000.00000 114 D35 0.09516 -0.06238 0.000001000.00000 115 D36 0.11173 -0.06647 0.000001000.00000 116 D37 0.01976 -0.00699 0.000001000.00000 117 D38 -0.00001 0.00632 0.000001000.00000 118 D39 0.01743 -0.00047 0.000001000.00000 119 D40 0.01547 0.00611 0.000001000.00000 120 D41 -0.00430 0.01943 0.000001000.00000 121 D42 0.01313 0.01263 0.000001000.00000 122 D43 0.01519 0.01123 0.000001000.00000 123 D44 -0.00458 0.02455 0.000001000.00000 124 D45 0.01286 0.01775 0.000001000.00000 125 D46 -0.05434 0.00238 0.000001000.00000 126 D47 -0.04180 -0.01455 0.000001000.00000 127 D48 -0.06992 0.00245 0.000001000.00000 128 D49 -0.05738 -0.01448 0.000001000.00000 129 D50 -0.11345 0.14185 0.000001000.00000 130 D51 0.07129 -0.04018 0.000001000.00000 131 D52 -0.02298 0.04891 0.000001000.00000 132 D53 -0.12635 0.16283 0.000001000.00000 133 D54 0.05840 -0.01920 0.000001000.00000 134 D55 -0.03587 0.06989 0.000001000.00000 135 D56 0.00326 0.01130 0.000001000.00000 136 D57 -0.02146 0.02502 0.000001000.00000 137 D58 -0.02902 0.02264 0.000001000.00000 138 D59 0.01610 -0.00629 0.000001000.00000 139 D60 -0.00862 0.00743 0.000001000.00000 140 D61 -0.01617 0.00505 0.000001000.00000 141 D62 0.01024 -0.00016 0.000001000.00000 142 D63 -0.01448 0.01356 0.000001000.00000 143 D64 -0.02204 0.01118 0.000001000.00000 144 D65 -0.06086 0.04456 0.000001000.00000 145 D66 -0.03100 0.03367 0.000001000.00000 146 D67 -0.03354 0.02920 0.000001000.00000 147 D68 -0.01270 -0.00799 0.000001000.00000 148 D69 -0.09840 0.09831 0.000001000.00000 149 D70 0.07866 -0.06250 0.000001000.00000 150 D71 0.07971 -0.07415 0.000001000.00000 151 D72 -0.00598 0.03215 0.000001000.00000 152 D73 0.17108 -0.12867 0.000001000.00000 153 D74 -0.10115 0.06201 0.000001000.00000 154 D75 -0.18684 0.16831 0.000001000.00000 155 D76 -0.00978 0.00749 0.000001000.00000 156 D77 -0.04459 0.00568 0.000001000.00000 157 D78 -0.03707 -0.00514 0.000001000.00000 158 D79 -0.13568 0.10735 0.000001000.00000 159 D80 -0.20052 0.11009 0.000001000.00000 160 D81 -0.19299 0.09926 0.000001000.00000 161 D82 0.04274 -0.02802 0.000001000.00000 162 D83 -0.02209 -0.02528 0.000001000.00000 163 D84 -0.01456 -0.03610 0.000001000.00000 164 D85 0.08573 -0.02775 0.000001000.00000 165 D86 0.08385 -0.01194 0.000001000.00000 166 D87 0.03298 0.00759 0.000001000.00000 167 D88 0.03111 0.02340 0.000001000.00000 168 D89 0.20775 -0.15308 0.000001000.00000 169 D90 0.20587 -0.13727 0.000001000.00000 170 D91 -0.04042 -0.04618 0.000001000.00000 171 D92 -0.04182 -0.03372 0.000001000.00000 172 D93 0.10037 0.01091 0.000001000.00000 173 D94 0.03424 0.05095 0.000001000.00000 174 D95 0.04011 0.04244 0.000001000.00000 RFO step: Lambda0=6.529786538D-10 Lambda=-3.85353773D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084954 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87658 -0.00010 0.00000 -0.00023 -0.00023 2.87635 R2 2.81535 -0.00003 0.00000 -0.00007 -0.00007 2.81528 R3 2.12820 -0.00003 0.00000 -0.00004 -0.00004 2.12816 R4 2.12412 -0.00002 0.00000 -0.00004 -0.00004 2.12409 R5 2.81536 -0.00002 0.00000 -0.00008 -0.00008 2.81527 R6 2.12409 0.00000 0.00000 -0.00004 -0.00004 2.12405 R7 2.12815 -0.00002 0.00000 0.00000 0.00000 2.12815 R8 2.63498 -0.00001 0.00000 -0.00002 -0.00002 2.63496 R9 2.08297 -0.00001 0.00000 -0.00001 -0.00001 2.08295 R10 4.10166 0.00000 0.00000 -0.00011 -0.00011 4.10156 R11 2.63936 0.00005 0.00000 0.00013 0.00013 2.63949 R12 2.07771 0.00002 0.00000 0.00001 0.00001 2.07772 R13 2.63490 0.00006 0.00000 0.00006 0.00006 2.63496 R14 2.07768 0.00003 0.00000 0.00004 0.00004 2.07772 R15 2.08294 0.00000 0.00000 0.00002 0.00002 2.08296 R16 4.10100 -0.00001 0.00000 0.00028 0.00028 4.10128 R17 4.56311 -0.00001 0.00000 0.00348 0.00348 4.56659 R18 2.06464 0.00002 0.00000 0.00004 0.00004 2.06468 R19 2.66470 0.00001 0.00000 0.00001 0.00001 2.66471 R20 2.81217 0.00004 0.00000 0.00015 0.00015 2.81232 R21 2.06468 0.00001 0.00000 0.00001 0.00001 2.06469 R22 2.81230 0.00000 0.00000 0.00000 0.00000 2.81230 R23 2.30661 -0.00018 0.00000 -0.00010 -0.00010 2.30650 R24 2.66392 -0.00007 0.00000 -0.00007 -0.00007 2.66385 R25 2.30644 0.00004 0.00000 0.00002 0.00002 2.30647 R26 2.66379 0.00001 0.00000 0.00000 0.00000 2.66379 A1 1.98120 0.00003 0.00000 0.00004 0.00004 1.98124 A2 1.90523 -0.00001 0.00000 -0.00008 -0.00008 1.90515 A3 1.92042 -0.00002 0.00000 -0.00007 -0.00007 1.92035 A4 1.87288 0.00000 0.00000 0.00011 0.00011 1.87299 A5 1.92410 0.00000 0.00000 0.00004 0.00004 1.92414 A6 1.85506 0.00001 0.00000 -0.00004 -0.00004 1.85501 A7 1.98122 0.00001 0.00000 0.00005 0.00005 1.98126 A8 1.92034 -0.00002 0.00000 0.00004 0.00005 1.92039 A9 1.90528 0.00000 0.00000 -0.00013 -0.00013 1.90515 A10 1.92390 0.00001 0.00000 0.00010 0.00010 1.92400 A11 1.87312 0.00000 0.00000 -0.00010 -0.00010 1.87302 A12 1.85504 0.00000 0.00000 0.00002 0.00002 1.85506 A13 2.08930 0.00001 0.00000 -0.00022 -0.00022 2.08908 A14 2.02201 0.00000 0.00000 0.00005 0.00005 2.02205 A15 1.74116 0.00000 0.00000 0.00034 0.00034 1.74150 A16 2.10268 -0.00001 0.00000 0.00010 0.00010 2.10278 A17 1.61868 0.00000 0.00000 0.00008 0.00008 1.61876 A18 1.70311 0.00000 0.00000 -0.00024 -0.00024 1.70287 A19 2.06165 -0.00001 0.00000 -0.00012 -0.00012 2.06154 A20 2.10777 0.00000 0.00000 0.00006 0.00006 2.10783 A21 2.10116 0.00002 0.00000 0.00008 0.00008 2.10124 A22 2.06151 -0.00003 0.00000 0.00002 0.00002 2.06154 A23 2.10123 0.00002 0.00000 0.00002 0.00002 2.10125 A24 2.10783 0.00001 0.00000 -0.00002 -0.00002 2.10782 A25 2.08888 -0.00001 0.00000 0.00021 0.00021 2.08909 A26 2.02207 0.00001 0.00000 -0.00004 -0.00004 2.02203 A27 1.74207 0.00000 0.00000 -0.00035 -0.00035 1.74172 A28 2.10283 0.00000 0.00000 -0.00005 -0.00005 2.10278 A29 1.61861 0.00000 0.00000 -0.00001 -0.00001 1.61860 A30 1.70279 -0.00001 0.00000 0.00006 0.00006 1.70284 A31 1.86616 0.00000 0.00000 -0.00139 -0.00139 1.86478 A32 1.56387 0.00001 0.00000 -0.00005 -0.00005 1.56382 A33 1.87489 0.00000 0.00000 0.00023 0.00023 1.87512 A34 1.73885 0.00000 0.00000 0.00017 0.00017 1.73901 A35 2.19893 0.00001 0.00000 -0.00013 -0.00013 2.19880 A36 2.10135 0.00001 0.00000 0.00004 0.00004 2.10139 A37 1.86732 -0.00003 0.00000 -0.00007 -0.00007 1.86725 A38 1.87549 -0.00001 0.00000 -0.00027 -0.00027 1.87522 A39 1.56399 0.00001 0.00000 0.00016 0.00016 1.56416 A40 1.73837 -0.00001 0.00000 0.00003 0.00003 1.73840 A41 2.19877 0.00001 0.00000 0.00001 0.00001 2.19879 A42 1.86729 -0.00001 0.00000 0.00000 0.00000 1.86728 A43 2.10139 0.00001 0.00000 0.00003 0.00003 2.10142 A44 2.35357 0.00000 0.00000 0.00001 0.00001 2.35358 A45 1.90318 0.00005 0.00000 0.00009 0.00009 1.90327 A46 2.02643 -0.00005 0.00000 -0.00010 -0.00010 2.02633 A47 1.61107 0.00000 0.00000 -0.00003 -0.00003 1.61104 A48 1.55938 0.00000 0.00000 -0.00110 -0.00110 1.55828 A49 1.53812 0.00000 0.00000 0.00141 0.00141 1.53953 A50 2.35355 0.00000 0.00000 -0.00003 -0.00003 2.35352 A51 1.90325 0.00002 0.00000 0.00005 0.00005 1.90330 A52 2.02638 -0.00002 0.00000 -0.00002 -0.00002 2.02637 A53 1.88359 -0.00003 0.00000 -0.00006 -0.00006 1.88353 D1 -0.00212 0.00001 0.00000 0.00218 0.00218 0.00006 D2 2.16308 0.00002 0.00000 0.00239 0.00239 2.16546 D3 -2.09074 0.00000 0.00000 0.00237 0.00237 -2.08837 D4 2.08614 0.00001 0.00000 0.00229 0.00229 2.08843 D5 -2.03185 0.00002 0.00000 0.00250 0.00250 -2.02935 D6 -0.00247 0.00000 0.00000 0.00248 0.00248 0.00000 D7 -2.16763 0.00000 0.00000 0.00216 0.00216 -2.16548 D8 -0.00244 0.00001 0.00000 0.00236 0.00236 -0.00007 D9 2.02694 -0.00001 0.00000 0.00234 0.00234 2.02928 D10 0.57539 0.00000 0.00000 -0.00163 -0.00163 0.57376 D11 -2.95564 0.00000 0.00000 -0.00132 -0.00132 -2.95696 D12 -1.15046 0.00000 0.00000 -0.00146 -0.00146 -1.15192 D13 -1.53120 0.00000 0.00000 -0.00163 -0.00163 -1.53284 D14 1.22095 0.00001 0.00000 -0.00133 -0.00133 1.21963 D15 3.02614 0.00000 0.00000 -0.00147 -0.00147 3.02467 D16 2.73890 -0.00001 0.00000 -0.00166 -0.00166 2.73724 D17 -0.79213 0.00000 0.00000 -0.00136 -0.00136 -0.79349 D18 1.01305 -0.00001 0.00000 -0.00150 -0.00150 1.01156 D19 -0.57213 -0.00002 0.00000 -0.00169 -0.00169 -0.57381 D20 2.95841 -0.00001 0.00000 -0.00153 -0.00153 2.95688 D21 1.15336 -0.00001 0.00000 -0.00145 -0.00145 1.15192 D22 -2.73539 -0.00001 0.00000 -0.00186 -0.00186 -2.73725 D23 0.79514 -0.00001 0.00000 -0.00170 -0.00170 0.79344 D24 -1.00990 -0.00001 0.00000 -0.00162 -0.00162 -1.01153 D25 1.53470 -0.00001 0.00000 -0.00189 -0.00189 1.53282 D26 -1.21795 -0.00001 0.00000 -0.00173 -0.00173 -1.21968 D27 -3.02299 -0.00001 0.00000 -0.00165 -0.00165 -3.02464 D28 -1.45821 -0.00001 0.00000 0.00121 0.00121 -1.45700 D29 0.73986 0.00000 0.00000 0.00138 0.00138 0.74124 D30 2.76431 0.00001 0.00000 0.00133 0.00133 2.76564 D31 0.59931 0.00000 0.00000 0.00026 0.00026 0.59958 D32 -2.71153 0.00000 0.00000 0.00044 0.00044 -2.71109 D33 -2.94939 0.00000 0.00000 0.00008 0.00008 -2.94931 D34 0.02296 0.00001 0.00000 0.00026 0.00026 0.02321 D35 -1.19613 -0.00001 0.00000 -0.00014 -0.00014 -1.19627 D36 1.77621 0.00000 0.00000 0.00004 0.00004 1.77625 D37 2.97976 0.00001 0.00000 -0.00019 -0.00019 2.97957 D38 -1.07185 0.00002 0.00000 -0.00030 -0.00030 -1.07215 D39 0.87136 -0.00001 0.00000 -0.00024 -0.00024 0.87112 D40 -1.19549 0.00002 0.00000 -0.00034 -0.00034 -1.19583 D41 1.03609 0.00003 0.00000 -0.00045 -0.00045 1.03564 D42 2.97930 0.00000 0.00000 -0.00039 -0.00039 2.97891 D43 0.92051 0.00001 0.00000 -0.00025 -0.00025 0.92025 D44 -3.13110 0.00002 0.00000 -0.00036 -0.00036 -3.13146 D45 -1.18789 -0.00001 0.00000 -0.00030 -0.00030 -1.18819 D46 -0.00033 0.00000 0.00000 0.00040 0.00040 0.00007 D47 2.97260 0.00001 0.00000 0.00058 0.00058 2.97318 D48 -2.97334 0.00000 0.00000 0.00022 0.00022 -2.97311 D49 -0.00041 0.00000 0.00000 0.00040 0.00040 -0.00001 D50 -0.59993 0.00001 0.00000 0.00026 0.00026 -0.59966 D51 2.94932 0.00000 0.00000 -0.00006 -0.00006 2.94926 D52 1.19646 0.00001 0.00000 -0.00012 -0.00012 1.19635 D53 2.71100 0.00000 0.00000 0.00008 0.00008 2.71108 D54 -0.02294 -0.00001 0.00000 -0.00025 -0.00025 -0.02318 D55 -1.77580 0.00000 0.00000 -0.00030 -0.00030 -1.77610 D56 1.07167 -0.00002 0.00000 -0.00037 -0.00037 1.07129 D57 -2.97992 -0.00001 0.00000 -0.00036 -0.00036 -2.98028 D58 -0.87150 0.00000 0.00000 -0.00030 -0.00030 -0.87180 D59 -1.03597 -0.00001 0.00000 -0.00053 -0.00053 -1.03650 D60 1.19563 0.00000 0.00000 -0.00051 -0.00051 1.19511 D61 -2.97914 0.00001 0.00000 -0.00046 -0.00046 -2.97959 D62 3.13112 -0.00001 0.00000 -0.00049 -0.00049 3.13063 D63 -0.92047 0.00000 0.00000 -0.00047 -0.00047 -0.92094 D64 1.18795 0.00001 0.00000 -0.00041 -0.00041 1.18754 D65 -0.06915 0.00000 0.00000 -0.00159 -0.00159 -0.07073 D66 -2.42292 0.00000 0.00000 -0.00151 -0.00151 -2.42443 D67 1.83317 0.00001 0.00000 -0.00149 -0.00149 1.83168 D68 -0.00015 0.00000 0.00000 0.00064 0.00064 0.00049 D69 -1.79226 -0.00001 0.00000 0.00064 0.00064 -1.79162 D70 1.85329 -0.00002 0.00000 0.00056 0.00056 1.85385 D71 1.79139 0.00001 0.00000 0.00070 0.00070 1.79208 D72 -0.00073 0.00000 0.00000 0.00069 0.00069 -0.00003 D73 -2.63836 0.00000 0.00000 0.00062 0.00062 -2.63774 D74 -1.85389 0.00001 0.00000 0.00039 0.00039 -1.85350 D75 2.63718 0.00000 0.00000 0.00038 0.00038 2.63757 D76 -0.00046 0.00000 0.00000 0.00031 0.00031 -0.00015 D77 1.20603 0.00000 0.00000 -0.00078 -0.00078 1.20525 D78 -1.93886 0.00001 0.00000 -0.00068 -0.00068 -1.93954 D79 -2.05104 0.00000 0.00000 0.00075 0.00075 -2.05029 D80 -0.45627 -0.00001 0.00000 -0.00084 -0.00084 -0.45711 D81 2.68202 0.00000 0.00000 -0.00073 -0.00073 2.68129 D82 1.56042 0.00000 0.00000 0.00110 0.00110 1.56152 D83 -3.12799 -0.00001 0.00000 -0.00049 -0.00049 -3.12848 D84 0.01030 0.00000 0.00000 -0.00038 -0.00038 0.00992 D85 -1.20426 -0.00001 0.00000 -0.00054 -0.00054 -1.20480 D86 1.94008 -0.00001 0.00000 -0.00042 -0.00042 1.93966 D87 3.12931 0.00000 0.00000 -0.00026 -0.00026 3.12906 D88 -0.00953 0.00000 0.00000 -0.00014 -0.00014 -0.00967 D89 0.45791 0.00000 0.00000 -0.00032 -0.00032 0.45759 D90 -2.68093 0.00000 0.00000 -0.00021 -0.00021 -2.68114 D91 0.01597 0.00000 0.00000 -0.00010 -0.00010 0.01588 D92 -3.12345 0.00000 0.00000 -0.00001 -0.00001 -3.12345 D93 -1.61840 0.00001 0.00000 -0.00016 -0.00016 -1.61856 D94 -0.01626 0.00000 0.00000 0.00029 0.00029 -0.01597 D95 3.12273 0.00001 0.00000 0.00037 0.00037 3.12310 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004183 0.001800 NO RMS Displacement 0.000850 0.001200 YES Predicted change in Energy=-1.923849D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150692 0.785151 -0.186817 2 6 0 -1.158764 -0.736856 -0.201295 3 6 0 0.168256 -1.341309 0.103814 4 6 0 1.333375 -0.686561 -0.293734 5 6 0 1.340785 0.710114 -0.280526 6 6 0 0.182671 1.369551 0.129534 7 1 0 0.171368 -2.428953 0.282635 8 1 0 -1.935893 -1.124531 0.512252 9 1 0 -1.462943 -1.095086 -1.224720 10 1 0 -1.450957 1.165998 -1.203213 11 1 0 -1.923814 1.167368 0.534022 12 1 0 2.265755 -1.246259 -0.455814 13 1 0 2.279066 1.262855 -0.432083 14 1 0 0.197326 2.453520 0.328936 15 6 0 0.394321 -0.711532 2.168549 16 1 0 1.269124 -1.359343 2.262349 17 6 0 0.402335 0.698489 2.181764 18 1 0 1.284440 1.334437 2.287624 19 6 0 -0.911220 1.135659 2.727854 20 6 0 -0.924115 -1.143862 2.706692 21 8 0 -1.453321 -2.221938 2.924373 22 8 0 -1.428425 2.215423 2.965236 23 8 0 -1.689397 -0.002577 3.021066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522097 0.000000 3 C 2.519111 1.489778 0.000000 4 C 2.889283 2.494360 1.394361 0.000000 5 C 2.494368 2.889246 2.393925 1.396757 0.000000 6 C 1.489784 2.519096 2.711020 2.393924 1.394359 7 H 3.506949 2.206044 1.102250 2.172186 3.396826 8 H 2.179937 1.123999 2.154358 3.395519 3.838104 9 H 2.170262 1.126167 2.118122 2.975403 3.465709 10 H 1.126173 2.170270 3.258337 3.465781 2.975400 11 H 1.124018 2.179922 3.294738 3.838166 3.395612 12 H 3.983854 3.471541 2.172952 1.099483 2.171103 13 H 3.471540 3.983815 3.394757 2.171104 1.099483 14 H 2.206039 3.506939 3.801612 3.396827 2.172190 15 C 3.189807 2.833527 2.170450 2.635390 2.985773 16 H 4.056202 3.514495 2.423119 2.643921 3.279329 17 C 2.833651 3.190019 2.921206 2.985513 2.635090 18 H 3.514888 4.056380 3.629671 3.278756 2.643549 19 C 2.945422 3.485328 3.766461 4.181948 3.781927 20 C 3.484942 2.945693 2.829705 3.782584 4.182162 21 O 4.337473 3.473044 3.370544 4.525402 5.164817 22 O 3.472499 4.337694 4.836059 5.164294 4.524318 23 O 3.346824 3.347290 3.708563 4.537938 4.537670 6 7 8 9 10 6 C 0.000000 7 H 3.801605 0.000000 8 H 3.294728 2.488933 0.000000 9 H 3.258294 2.592738 1.800450 0.000000 10 H 2.118109 4.214660 2.902501 2.261219 0.000000 11 H 2.154477 4.169713 2.292034 2.902460 1.800439 12 H 3.394750 2.516055 4.313446 3.810152 4.493499 13 H 2.172940 4.310761 4.935308 4.493416 3.810130 14 H 1.102255 4.882761 4.169734 4.214611 2.592688 15 C 2.921178 2.560452 2.888562 3.887263 4.277727 16 H 3.629896 2.503677 3.659250 4.437755 5.078022 17 C 2.170305 3.666188 3.402644 4.277886 3.887329 18 H 2.423320 4.407042 4.423688 5.078115 4.438098 19 C 2.828882 4.456182 3.326757 4.572031 3.968064 20 C 3.766161 2.954250 2.416534 3.968465 4.571693 21 O 4.835947 3.108254 2.693604 4.299402 5.339952 22 O 3.369323 5.596956 4.174919 5.340074 4.298578 23 O 3.707874 4.104723 2.759292 4.389938 4.389414 11 12 13 14 15 11 H 0.000000 12 H 4.935368 0.000000 13 H 4.313546 2.509261 0.000000 14 H 2.489073 4.310753 2.516043 0.000000 15 C 3.402307 3.267335 3.770112 3.666133 0.000000 16 H 4.423374 2.897321 3.893053 4.407352 1.092583 17 C 2.888923 3.769774 3.266928 2.560299 1.410105 18 H 3.660045 3.892227 2.896759 2.504120 2.234385 19 C 2.416455 5.089445 4.492138 2.953039 2.330102 20 C 3.325910 4.493017 5.089653 4.455616 1.488215 21 O 4.174031 5.119486 6.110670 5.596502 2.503274 22 O 2.693443 6.110138 5.118071 3.106418 3.538951 23 O 2.758462 5.410977 5.410569 4.103620 2.360357 16 17 18 19 20 16 H 0.000000 17 C 2.234388 0.000000 18 H 2.693942 1.092586 0.000000 19 C 3.345987 1.488207 2.248163 0.000000 20 C 2.248149 2.330081 3.345938 2.279656 0.000000 21 O 2.931562 3.538902 4.533055 3.406751 1.220529 22 O 4.533186 2.503318 2.931710 1.220549 3.406754 23 O 3.342053 2.360353 3.342042 1.409650 1.409617 21 22 23 21 O 0.000000 22 O 4.437619 0.000000 23 O 2.233976 2.233998 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 0.966088 -0.760700 1.438955 2 6 0 0.966393 0.761397 1.438738 3 6 0 1.371203 1.355607 0.133946 4 6 0 2.306955 0.698199 -0.663816 5 6 0 2.306745 -0.698558 -0.663578 6 6 0 1.370737 -1.355413 0.134336 7 1 0 1.212732 2.441486 0.030458 8 1 0 -0.044277 1.146630 1.744537 9 1 0 1.693463 1.130920 2.215317 10 1 0 1.693009 -1.130299 2.215646 11 1 0 -0.044747 -1.145404 1.744947 12 1 0 2.915401 1.254234 -1.391471 13 1 0 2.915017 -1.255027 -1.391046 14 1 0 1.211910 -2.441275 0.031175 15 6 0 -0.292194 0.705185 -1.099308 16 1 0 0.065929 1.347239 -1.907548 17 6 0 -0.292035 -0.704921 -1.099468 18 1 0 0.066211 -1.346704 -1.907873 19 6 0 -1.425193 -1.139943 -0.238382 20 6 0 -1.425594 1.139713 -0.238277 21 8 0 -1.886788 2.218602 0.097863 22 8 0 -1.885826 -2.219017 0.098005 23 8 0 -2.077796 -0.000233 0.273755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201467 0.8806354 0.6752520 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 470.5441729011 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000256 -0.000012 0.000364 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) = -0.504197855190E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007934 -0.000009905 -0.000002906 2 6 0.000013477 0.000004944 0.000000844 3 6 -0.000032239 0.000002491 0.000001735 4 6 0.000007125 0.000007502 0.000003144 5 6 0.000016604 -0.000016549 0.000003401 6 6 -0.000040097 0.000008758 0.000001773 7 1 0.000000998 0.000004220 0.000010623 8 1 -0.000015064 0.000006491 0.000005442 9 1 0.000000049 0.000002564 0.000001621 10 1 0.000001468 -0.000004463 0.000003758 11 1 0.000002397 -0.000005239 0.000001837 12 1 0.000001160 -0.000005409 -0.000000261 13 1 0.000002579 0.000005485 -0.000001612 14 1 0.000000692 -0.000003492 0.000009296 15 6 0.000019892 -0.000017051 -0.000000449 16 1 0.000004571 0.000003550 0.000003498 17 6 0.000002785 0.000026168 0.000003036 18 1 0.000002692 -0.000003419 -0.000001701 19 6 -0.000020192 0.000006172 -0.000005277 20 6 0.000022866 0.000008436 -0.000018847 21 8 -0.000010188 -0.000000933 -0.000005276 22 8 0.000017612 -0.000039997 -0.000003798 23 8 -0.000007123 0.000019675 -0.000009882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040097 RMS 0.000012004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043585 RMS 0.000006201 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 13 14 15 18 19 20 22 23 24 25 28 29 31 32 33 34 35 36 37 38 39 40 41 42 44 46 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05676 0.00149 0.00236 0.00700 0.01114 Eigenvalues --- 0.01350 0.01512 0.01766 0.02016 0.02359 Eigenvalues --- 0.02743 0.02896 0.03051 0.03363 0.03426 Eigenvalues --- 0.03963 0.04353 0.04454 0.04906 0.05358 Eigenvalues --- 0.06485 0.06836 0.07011 0.07413 0.07723 Eigenvalues --- 0.07882 0.08672 0.09023 0.09304 0.09925 Eigenvalues --- 0.10933 0.11449 0.12213 0.13946 0.15724 Eigenvalues --- 0.15990 0.17521 0.19452 0.20288 0.24944 Eigenvalues --- 0.26555 0.27023 0.29689 0.31614 0.34334 Eigenvalues --- 0.35280 0.35676 0.35873 0.36168 0.36195 Eigenvalues --- 0.36219 0.36466 0.36569 0.36678 0.36783 Eigenvalues --- 0.38528 0.40592 0.44901 0.51300 0.52746 Eigenvalues --- 0.65347 0.89890 0.964641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D75 D53 D32 1 0.51874 0.48307 0.16575 0.15987 -0.14795 D89 D31 D50 D22 D19 1 -0.14780 -0.14624 0.14448 0.13795 0.13793 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00364 -0.00593 -0.00001 -0.05676 2 R2 0.02594 -0.01441 0.00000 0.00149 3 R3 -0.01607 0.00022 -0.00001 0.00236 4 R4 -0.01388 0.00279 0.00000 0.00700 5 R5 -0.00244 -0.01745 -0.00001 0.01114 6 R6 -0.00855 0.00533 0.00000 0.01350 7 R7 -0.01418 0.00035 0.00001 0.01512 8 R8 0.06611 -0.09055 0.00000 0.01766 9 R9 -0.00860 -0.00426 0.00000 0.02016 10 R10 -0.25856 0.48307 0.00000 0.02359 11 R11 -0.04016 0.09453 0.00000 0.02743 12 R12 -0.00810 0.00319 0.00000 0.02896 13 R13 0.06498 -0.08293 0.00001 0.03051 14 R14 -0.00810 0.00517 0.00000 0.03363 15 R15 -0.00860 -0.00025 0.00000 0.03426 16 R16 -0.31756 0.51874 0.00000 0.03963 17 R17 0.21986 0.07139 0.00000 0.04353 18 R18 -0.00543 -0.00153 0.00000 0.04454 19 R19 0.00489 -0.08982 0.00000 0.04906 20 R20 0.01648 0.02080 0.00000 0.05358 21 R21 -0.00543 -0.00617 0.00000 0.06485 22 R22 0.01568 0.01598 0.00000 0.06836 23 R23 0.01520 0.00146 0.00000 0.07011 24 R24 -0.00234 0.01274 0.00000 0.07413 25 R25 0.01511 0.00929 0.00000 0.07723 26 R26 0.00344 0.01610 0.00001 0.07882 27 A1 -0.00992 0.01703 0.00001 0.08672 28 A2 -0.00054 -0.01758 -0.00001 0.09023 29 A3 -0.00097 0.00048 0.00000 0.09304 30 A4 -0.00912 -0.00290 -0.00001 0.09925 31 A5 0.00940 0.00210 -0.00003 0.10933 32 A6 0.01236 -0.00067 0.00003 0.11449 33 A7 -0.03631 0.02599 0.00000 0.12213 34 A8 0.03561 -0.01792 -0.00001 0.13946 35 A9 -0.00484 -0.00982 0.00000 0.15724 36 A10 -0.02334 0.00570 0.00000 0.15990 37 A11 0.02897 -0.02011 0.00001 0.17521 38 A12 0.00216 0.01545 0.00001 0.19452 39 A13 -0.03580 0.03643 0.00000 0.20288 40 A14 -0.00902 0.00614 0.00000 0.24944 41 A15 0.05582 -0.03997 -0.00001 0.26555 42 A16 -0.01923 0.02598 0.00000 0.27023 43 A17 0.10318 -0.07466 -0.00001 0.29689 44 A18 0.00176 -0.05806 0.00000 0.31614 45 A19 -0.02652 0.02097 -0.00001 0.34334 46 A20 0.00964 0.00830 0.00000 0.35280 47 A21 0.01910 -0.02910 0.00000 0.35676 48 A22 -0.02853 0.01330 0.00000 0.35873 49 A23 0.01669 -0.02630 0.00000 0.36168 50 A24 0.01355 0.01108 0.00000 0.36195 51 A25 -0.03836 0.04110 0.00001 0.36219 52 A26 -0.01129 0.01141 0.00000 0.36466 53 A27 0.03782 -0.04913 0.00000 0.36569 54 A28 -0.01529 0.01201 0.00000 0.36678 55 A29 0.08954 -0.07228 0.00000 0.36783 56 A30 0.03613 -0.04163 0.00001 0.38528 57 A31 -0.03925 0.06452 -0.00002 0.40592 58 A32 0.09228 -0.05120 0.00000 0.44901 59 A33 -0.00681 -0.01037 0.00001 0.51300 60 A34 0.08624 -0.06922 0.00000 0.52746 61 A35 -0.05061 0.03298 0.00000 0.65347 62 A36 -0.02313 0.01279 0.00003 0.89890 63 A37 -0.01401 0.01971 -0.00004 0.96464 64 A38 0.02252 -0.01979 0.000001000.00000 65 A39 0.07039 -0.08583 0.000001000.00000 66 A40 0.07457 -0.04637 0.000001000.00000 67 A41 -0.05370 0.04778 0.000001000.00000 68 A42 -0.00426 0.01145 0.000001000.00000 69 A43 -0.02757 0.01980 0.000001000.00000 70 A44 -0.03011 0.01114 0.000001000.00000 71 A45 0.01886 -0.00512 0.000001000.00000 72 A46 0.01125 -0.00605 0.000001000.00000 73 A47 -0.08889 0.03983 0.000001000.00000 74 A48 0.01813 -0.02192 0.000001000.00000 75 A49 0.08224 -0.01236 0.000001000.00000 76 A50 -0.02858 0.01078 0.000001000.00000 77 A51 0.02291 -0.01327 0.000001000.00000 78 A52 0.00569 0.00246 0.000001000.00000 79 A53 -0.02281 -0.01185 0.000001000.00000 80 D1 0.01172 0.00036 0.000001000.00000 81 D2 -0.01814 0.01311 0.000001000.00000 82 D3 0.00187 0.01590 0.000001000.00000 83 D4 -0.00665 -0.00457 0.000001000.00000 84 D5 -0.03652 0.00817 0.000001000.00000 85 D6 -0.01650 0.01097 0.000001000.00000 86 D7 0.00739 -0.01527 0.000001000.00000 87 D8 -0.02247 -0.00252 0.000001000.00000 88 D9 -0.00246 0.00027 0.000001000.00000 89 D10 0.13409 -0.13669 0.000001000.00000 90 D11 -0.04301 0.03852 0.000001000.00000 91 D12 0.01560 -0.03249 0.000001000.00000 92 D13 0.14723 -0.12319 0.000001000.00000 93 D14 -0.02986 0.05201 0.000001000.00000 94 D15 0.02875 -0.01899 0.000001000.00000 95 D16 0.13276 -0.12188 0.000001000.00000 96 D17 -0.04433 0.05333 0.000001000.00000 97 D18 0.01428 -0.01768 0.000001000.00000 98 D19 -0.18280 0.13793 0.000001000.00000 99 D20 -0.00717 -0.05127 0.000001000.00000 100 D21 -0.03666 0.03520 0.000001000.00000 101 D22 -0.18486 0.13795 0.000001000.00000 102 D23 -0.00924 -0.05125 0.000001000.00000 103 D24 -0.03872 0.03523 0.000001000.00000 104 D25 -0.19139 0.12785 0.000001000.00000 105 D26 -0.01577 -0.06136 0.000001000.00000 106 D27 -0.04525 0.02512 0.000001000.00000 107 D28 0.04075 -0.00900 0.000001000.00000 108 D29 0.00298 0.01558 0.000001000.00000 109 D30 0.02656 0.00328 0.000001000.00000 110 D31 0.21532 -0.14624 0.000001000.00000 111 D32 0.23191 -0.14795 0.000001000.00000 112 D33 0.03351 0.04753 0.000001000.00000 113 D34 0.05011 0.04582 0.000001000.00000 114 D35 0.09522 -0.06172 0.000001000.00000 115 D36 0.11181 -0.06343 0.000001000.00000 116 D37 0.01978 0.00007 0.000001000.00000 117 D38 0.00002 0.01296 0.000001000.00000 118 D39 0.01744 0.00339 0.000001000.00000 119 D40 0.01550 0.01403 0.000001000.00000 120 D41 -0.00426 0.02693 0.000001000.00000 121 D42 0.01317 0.01735 0.000001000.00000 122 D43 0.01521 0.01877 0.000001000.00000 123 D44 -0.00456 0.03166 0.000001000.00000 124 D45 0.01287 0.02209 0.000001000.00000 125 D46 -0.05444 -0.00064 0.000001000.00000 126 D47 -0.04188 -0.01221 0.000001000.00000 127 D48 -0.07004 -0.00268 0.000001000.00000 128 D49 -0.05747 -0.01425 0.000001000.00000 129 D50 -0.11347 0.14448 0.000001000.00000 130 D51 0.07135 -0.03921 0.000001000.00000 131 D52 -0.02293 0.05155 0.000001000.00000 132 D53 -0.12639 0.15987 0.000001000.00000 133 D54 0.05844 -0.02383 0.000001000.00000 134 D55 -0.03584 0.06693 0.000001000.00000 135 D56 0.00328 0.01653 0.000001000.00000 136 D57 -0.02146 0.02948 0.000001000.00000 137 D58 -0.02900 0.02876 0.000001000.00000 138 D59 0.01615 -0.00132 0.000001000.00000 139 D60 -0.00859 0.01163 0.000001000.00000 140 D61 -0.01614 0.01091 0.000001000.00000 141 D62 0.01027 0.00546 0.000001000.00000 142 D63 -0.01446 0.01841 0.000001000.00000 143 D64 -0.02201 0.01769 0.000001000.00000 144 D65 -0.06061 0.05201 0.000001000.00000 145 D66 -0.03081 0.04129 0.000001000.00000 146 D67 -0.03336 0.03757 0.000001000.00000 147 D68 -0.01274 -0.01507 0.000001000.00000 148 D69 -0.09847 0.09182 0.000001000.00000 149 D70 0.07862 -0.07059 0.000001000.00000 150 D71 0.07968 -0.07549 0.000001000.00000 151 D72 -0.00605 0.03140 0.000001000.00000 152 D73 0.17104 -0.13101 0.000001000.00000 153 D74 -0.10116 0.05886 0.000001000.00000 154 D75 -0.18690 0.16575 0.000001000.00000 155 D76 -0.00981 0.00335 0.000001000.00000 156 D77 -0.04457 0.00871 0.000001000.00000 157 D78 -0.03705 -0.00088 0.000001000.00000 158 D79 -0.13581 0.09876 0.000001000.00000 159 D80 -0.20051 0.10815 0.000001000.00000 160 D81 -0.19299 0.09857 0.000001000.00000 161 D82 0.04263 -0.03341 0.000001000.00000 162 D83 -0.02207 -0.02402 0.000001000.00000 163 D84 -0.01455 -0.03360 0.000001000.00000 164 D85 0.08578 -0.02283 0.000001000.00000 165 D86 0.08388 -0.00853 0.000001000.00000 166 D87 0.03302 0.01360 0.000001000.00000 167 D88 0.03113 0.02790 0.000001000.00000 168 D89 0.20782 -0.14780 0.000001000.00000 169 D90 0.20592 -0.13350 0.000001000.00000 170 D91 -0.04043 -0.04910 0.000001000.00000 171 D92 -0.04184 -0.03785 0.000001000.00000 172 D93 0.10043 0.01312 0.000001000.00000 173 D94 0.03424 0.05128 0.000001000.00000 174 D95 0.04010 0.04374 0.000001000.00000 RFO step: Lambda0=1.389961101D-09 Lambda=-9.57199060D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051070 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87635 -0.00002 0.00000 -0.00015 -0.00015 2.87620 R2 2.81528 -0.00001 0.00000 -0.00005 -0.00005 2.81523 R3 2.12816 -0.00001 0.00000 -0.00003 -0.00003 2.12813 R4 2.12409 0.00000 0.00000 0.00001 0.00001 2.12409 R5 2.81527 0.00000 0.00000 -0.00006 -0.00006 2.81521 R6 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 R7 2.12815 0.00000 0.00000 -0.00002 -0.00002 2.12812 R8 2.63496 0.00001 0.00000 0.00002 0.00002 2.63498 R9 2.08295 0.00000 0.00000 -0.00002 -0.00002 2.08293 R10 4.10156 -0.00001 0.00000 -0.00013 -0.00013 4.10143 R11 2.63949 0.00000 0.00000 0.00002 0.00002 2.63951 R12 2.07772 0.00000 0.00000 0.00003 0.00003 2.07775 R13 2.63496 0.00002 0.00000 0.00009 0.00009 2.63504 R14 2.07772 0.00001 0.00000 0.00003 0.00003 2.07775 R15 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R16 4.10128 -0.00001 0.00000 -0.00006 -0.00006 4.10122 R17 4.56659 -0.00001 0.00000 -0.00155 -0.00155 4.56504 R18 2.06468 0.00000 0.00000 0.00001 0.00001 2.06470 R19 2.66471 0.00000 0.00000 0.00003 0.00003 2.66474 R20 2.81232 -0.00001 0.00000 0.00006 0.00006 2.81238 R21 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R22 2.81230 -0.00001 0.00000 -0.00003 -0.00003 2.81227 R23 2.30650 -0.00004 0.00000 -0.00012 -0.00012 2.30639 R24 2.66385 -0.00002 0.00000 -0.00012 -0.00012 2.66373 R25 2.30647 0.00000 0.00000 0.00003 0.00003 2.30649 R26 2.66379 0.00000 0.00000 0.00006 0.00006 2.66385 A1 1.98124 0.00001 0.00000 0.00008 0.00008 1.98132 A2 1.90515 0.00000 0.00000 -0.00006 -0.00006 1.90509 A3 1.92035 -0.00001 0.00000 -0.00005 -0.00005 1.92030 A4 1.87299 0.00000 0.00000 0.00000 0.00000 1.87299 A5 1.92414 0.00000 0.00000 -0.00003 -0.00003 1.92410 A6 1.85501 0.00000 0.00000 0.00007 0.00007 1.85508 A7 1.98126 0.00000 0.00000 -0.00003 -0.00003 1.98123 A8 1.92039 0.00000 0.00000 -0.00012 -0.00012 1.92027 A9 1.90515 0.00000 0.00000 0.00002 0.00002 1.90517 A10 1.92400 0.00000 0.00000 0.00009 0.00009 1.92409 A11 1.87302 0.00000 0.00000 0.00003 0.00003 1.87306 A12 1.85506 0.00000 0.00000 0.00001 0.00001 1.85507 A13 2.08908 0.00000 0.00000 0.00003 0.00003 2.08911 A14 2.02205 0.00000 0.00000 0.00004 0.00004 2.02210 A15 1.74150 0.00001 0.00000 0.00001 0.00001 1.74151 A16 2.10278 0.00000 0.00000 -0.00010 -0.00010 2.10268 A17 1.61876 -0.00001 0.00000 0.00002 0.00002 1.61877 A18 1.70287 0.00000 0.00000 0.00004 0.00004 1.70291 A19 2.06154 0.00000 0.00000 0.00001 0.00001 2.06154 A20 2.10783 0.00000 0.00000 -0.00008 -0.00008 2.10775 A21 2.10124 0.00000 0.00000 0.00005 0.00005 2.10129 A22 2.06154 -0.00001 0.00000 -0.00007 -0.00007 2.06147 A23 2.10125 0.00001 0.00000 0.00007 0.00007 2.10131 A24 2.10782 0.00000 0.00000 -0.00004 -0.00004 2.10778 A25 2.08909 0.00000 0.00000 -0.00004 -0.00004 2.08905 A26 2.02203 0.00000 0.00000 0.00002 0.00002 2.02205 A27 1.74172 0.00001 0.00000 0.00035 0.00035 1.74207 A28 2.10278 0.00000 0.00000 0.00010 0.00010 2.10288 A29 1.61860 -0.00001 0.00000 -0.00031 -0.00031 1.61829 A30 1.70284 0.00000 0.00000 -0.00022 -0.00022 1.70262 A31 1.86478 -0.00001 0.00000 0.00002 0.00002 1.86479 A32 1.56382 0.00001 0.00000 -0.00006 -0.00006 1.56376 A33 1.87512 0.00000 0.00000 0.00000 0.00000 1.87512 A34 1.73901 -0.00001 0.00000 -0.00020 -0.00020 1.73881 A35 2.19880 0.00000 0.00000 0.00013 0.00013 2.19892 A36 2.10139 0.00001 0.00000 0.00007 0.00007 2.10146 A37 1.86725 -0.00001 0.00000 -0.00007 -0.00007 1.86718 A38 1.87522 0.00000 0.00000 -0.00001 -0.00001 1.87521 A39 1.56416 0.00001 0.00000 0.00018 0.00018 1.56434 A40 1.73840 -0.00001 0.00000 -0.00056 -0.00056 1.73783 A41 2.19879 0.00000 0.00000 0.00001 0.00001 2.19880 A42 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86727 A43 2.10142 0.00001 0.00000 0.00018 0.00018 2.10160 A44 2.35358 0.00000 0.00000 -0.00004 -0.00004 2.35354 A45 1.90327 0.00001 0.00000 0.00011 0.00011 1.90338 A46 2.02633 -0.00001 0.00000 -0.00007 -0.00007 2.02626 A47 1.61104 0.00001 0.00000 0.00048 0.00048 1.61151 A48 1.55828 -0.00001 0.00000 -0.00074 -0.00074 1.55754 A49 1.53953 -0.00001 0.00000 0.00020 0.00020 1.53974 A50 2.35352 0.00000 0.00000 0.00008 0.00008 2.35359 A51 1.90330 0.00000 0.00000 0.00005 0.00005 1.90335 A52 2.02637 -0.00001 0.00000 -0.00013 -0.00013 2.02624 A53 1.88353 -0.00001 0.00000 -0.00009 -0.00009 1.88345 D1 0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00003 D2 2.16546 0.00000 0.00000 -0.00008 -0.00008 2.16538 D3 -2.08837 0.00000 0.00000 -0.00013 -0.00013 -2.08850 D4 2.08843 0.00000 0.00000 -0.00008 -0.00008 2.08835 D5 -2.02935 0.00000 0.00000 -0.00008 -0.00008 -2.02943 D6 0.00000 0.00000 0.00000 -0.00012 -0.00012 -0.00012 D7 -2.16548 0.00000 0.00000 -0.00007 -0.00007 -2.16554 D8 -0.00007 0.00000 0.00000 -0.00006 -0.00006 -0.00013 D9 2.02928 0.00000 0.00000 -0.00010 -0.00010 2.02918 D10 0.57376 0.00000 0.00000 0.00010 0.00010 0.57386 D11 -2.95696 0.00000 0.00000 0.00033 0.00033 -2.95663 D12 -1.15192 0.00000 0.00000 0.00027 0.00027 -1.15165 D13 -1.53284 0.00000 0.00000 0.00013 0.00013 -1.53270 D14 1.21963 0.00000 0.00000 0.00036 0.00036 1.21998 D15 3.02467 0.00000 0.00000 0.00030 0.00030 3.02497 D16 2.73724 0.00000 0.00000 0.00007 0.00007 2.73731 D17 -0.79349 0.00000 0.00000 0.00030 0.00030 -0.79319 D18 1.01156 0.00000 0.00000 0.00024 0.00024 1.01180 D19 -0.57381 0.00000 0.00000 0.00003 0.00003 -0.57378 D20 2.95688 0.00000 0.00000 0.00013 0.00013 2.95701 D21 1.15192 -0.00001 0.00000 0.00007 0.00007 1.15198 D22 -2.73725 0.00000 0.00000 0.00014 0.00014 -2.73712 D23 0.79344 0.00000 0.00000 0.00023 0.00023 0.79367 D24 -1.01153 0.00000 0.00000 0.00017 0.00017 -1.01135 D25 1.53282 0.00000 0.00000 0.00007 0.00007 1.53288 D26 -1.21968 0.00000 0.00000 0.00016 0.00016 -1.21952 D27 -3.02464 0.00000 0.00000 0.00010 0.00010 -3.02454 D28 -1.45700 0.00000 0.00000 0.00026 0.00026 -1.45674 D29 0.74124 0.00000 0.00000 0.00020 0.00020 0.74144 D30 2.76564 0.00000 0.00000 0.00029 0.00029 2.76593 D31 0.59958 0.00000 0.00000 0.00001 0.00001 0.59958 D32 -2.71109 0.00000 0.00000 -0.00018 -0.00018 -2.71127 D33 -2.94931 0.00000 0.00000 -0.00006 -0.00006 -2.94937 D34 0.02321 0.00000 0.00000 -0.00024 -0.00024 0.02297 D35 -1.19627 0.00000 0.00000 -0.00002 -0.00002 -1.19629 D36 1.77625 0.00000 0.00000 -0.00020 -0.00020 1.77604 D37 2.97957 0.00000 0.00000 -0.00074 -0.00074 2.97882 D38 -1.07215 0.00001 0.00000 -0.00063 -0.00063 -1.07278 D39 0.87112 0.00000 0.00000 -0.00078 -0.00078 0.87034 D40 -1.19583 0.00000 0.00000 -0.00071 -0.00071 -1.19654 D41 1.03564 0.00001 0.00000 -0.00059 -0.00059 1.03505 D42 2.97891 0.00000 0.00000 -0.00075 -0.00075 2.97816 D43 0.92025 0.00000 0.00000 -0.00080 -0.00080 0.91945 D44 -3.13146 0.00001 0.00000 -0.00069 -0.00069 -3.13215 D45 -1.18819 0.00000 0.00000 -0.00084 -0.00084 -1.18903 D46 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D47 2.97318 0.00000 0.00000 -0.00026 -0.00026 2.97292 D48 -2.97311 0.00000 0.00000 0.00021 0.00021 -2.97290 D49 -0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D50 -0.59966 0.00000 0.00000 -0.00003 -0.00003 -0.59969 D51 2.94926 0.00000 0.00000 -0.00025 -0.00025 2.94901 D52 1.19635 0.00000 0.00000 0.00019 0.00019 1.19653 D53 2.71108 0.00000 0.00000 0.00023 0.00023 2.71130 D54 -0.02318 0.00000 0.00000 0.00001 0.00001 -0.02318 D55 -1.77610 0.00000 0.00000 0.00044 0.00044 -1.77565 D56 1.07129 -0.00001 0.00000 -0.00084 -0.00084 1.07046 D57 -2.98028 0.00000 0.00000 -0.00075 -0.00075 -2.98103 D58 -0.87180 0.00000 0.00000 -0.00059 -0.00059 -0.87238 D59 -1.03650 0.00000 0.00000 -0.00078 -0.00078 -1.03728 D60 1.19511 0.00000 0.00000 -0.00070 -0.00070 1.19442 D61 -2.97959 0.00000 0.00000 -0.00053 -0.00053 -2.98012 D62 3.13063 0.00000 0.00000 -0.00079 -0.00079 3.12984 D63 -0.92094 0.00000 0.00000 -0.00071 -0.00071 -0.92165 D64 1.18754 0.00000 0.00000 -0.00054 -0.00054 1.18700 D65 -0.07073 0.00000 0.00000 -0.00055 -0.00055 -0.07129 D66 -2.42443 0.00000 0.00000 -0.00061 -0.00061 -2.42503 D67 1.83168 0.00001 0.00000 -0.00050 -0.00050 1.83117 D68 0.00049 0.00000 0.00000 0.00077 0.00077 0.00126 D69 -1.79162 -0.00001 0.00000 0.00053 0.00053 -1.79109 D70 1.85385 -0.00001 0.00000 0.00012 0.00012 1.85397 D71 1.79208 0.00001 0.00000 0.00075 0.00075 1.79284 D72 -0.00003 0.00000 0.00000 0.00051 0.00051 0.00048 D73 -2.63774 0.00000 0.00000 0.00010 0.00010 -2.63764 D74 -1.85350 0.00001 0.00000 0.00102 0.00102 -1.85248 D75 2.63757 0.00001 0.00000 0.00079 0.00079 2.63835 D76 -0.00015 0.00000 0.00000 0.00038 0.00038 0.00023 D77 1.20525 0.00000 0.00000 -0.00011 -0.00011 1.20514 D78 -1.93954 0.00000 0.00000 0.00008 0.00008 -1.93945 D79 -2.05029 0.00000 0.00000 0.00064 0.00064 -2.04965 D80 -0.45711 0.00000 0.00000 0.00007 0.00007 -0.45704 D81 2.68129 0.00000 0.00000 0.00026 0.00026 2.68155 D82 1.56152 0.00000 0.00000 0.00037 0.00037 1.56189 D83 -3.12848 0.00000 0.00000 -0.00021 -0.00021 -3.12869 D84 0.00992 0.00000 0.00000 -0.00002 -0.00002 0.00990 D85 -1.20480 0.00000 0.00000 -0.00101 -0.00101 -1.20580 D86 1.93966 -0.00001 0.00000 -0.00086 -0.00086 1.93880 D87 3.12906 0.00000 0.00000 -0.00076 -0.00076 3.12829 D88 -0.00967 0.00000 0.00000 -0.00062 -0.00062 -0.01029 D89 0.45759 0.00000 0.00000 -0.00109 -0.00109 0.45650 D90 -2.68114 0.00000 0.00000 -0.00095 -0.00095 -2.68209 D91 0.01588 0.00000 0.00000 0.00061 0.00061 0.01649 D92 -3.12345 0.00000 0.00000 0.00072 0.00072 -3.12273 D93 -1.61856 -0.00001 0.00000 -0.00094 -0.00094 -1.61950 D94 -0.01597 0.00000 0.00000 -0.00037 -0.00037 -0.01634 D95 3.12310 0.00000 0.00000 -0.00022 -0.00022 3.12288 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002488 0.001800 NO RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-4.716455D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150930 0.784738 -0.186724 2 6 0 -1.158692 -0.737193 -0.201226 3 6 0 0.168449 -1.341321 0.103846 4 6 0 1.333439 -0.686300 -0.293672 5 6 0 1.340556 0.710386 -0.280408 6 6 0 0.182224 1.369500 0.129713 7 1 0 0.171888 -2.428974 0.282541 8 1 0 -1.935763 -1.124915 0.512357 9 1 0 -1.462850 -1.095491 -1.224619 10 1 0 -1.451211 1.165471 -1.203144 11 1 0 -1.924179 1.166738 0.534098 12 1 0 2.265953 -1.245849 -0.455585 13 1 0 2.278740 1.263398 -0.431693 14 1 0 0.196533 2.453411 0.329434 15 6 0 0.394357 -0.711654 2.168560 16 1 0 1.268841 -1.359890 2.262490 17 6 0 0.402862 0.698378 2.181786 18 1 0 1.285215 1.334031 2.287344 19 6 0 -0.910564 1.135973 2.727797 20 6 0 -0.924523 -1.143436 2.706150 21 8 0 -1.454421 -2.221256 2.923491 22 8 0 -1.427108 2.215858 2.965746 23 8 0 -1.689531 -0.001844 3.020217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522020 0.000000 3 C 2.518992 1.489746 0.000000 4 C 2.889201 2.494364 1.394373 0.000000 5 C 2.494355 2.889289 2.393948 1.396766 0.000000 6 C 1.489758 2.519073 2.710980 2.393923 1.394404 7 H 3.506852 2.206036 1.102240 2.172128 3.396804 8 H 2.179783 1.123997 2.154395 3.395548 3.838107 9 H 2.170203 1.126155 2.118109 2.975455 3.465806 10 H 1.126160 2.170147 3.258148 3.465613 2.975317 11 H 1.124021 2.179822 3.294627 3.838102 3.395610 12 H 3.983800 3.471544 2.172925 1.099497 2.171152 13 H 3.471565 3.983894 3.394804 2.171166 1.099500 14 H 2.206025 3.506877 3.801536 3.396851 2.172287 15 C 3.189744 2.833460 2.170382 2.635357 2.985789 16 H 4.056276 3.514336 2.423004 2.644212 3.279865 17 C 2.834003 3.190307 2.921157 2.985163 2.634732 18 H 3.515329 4.056553 3.629371 3.278064 2.642980 19 C 2.945433 3.485612 3.766481 4.181567 3.781265 20 C 3.483940 2.944945 2.829440 3.782367 4.181718 21 O 4.336076 3.471852 3.370221 4.525307 5.164435 22 O 3.473103 4.338463 4.836300 5.164005 4.523706 23 O 3.345635 3.346673 3.708302 4.537476 4.536829 6 7 8 9 10 6 C 0.000000 7 H 3.801562 0.000000 8 H 3.294600 2.489092 0.000000 9 H 3.258323 2.592696 1.800444 0.000000 10 H 2.118076 4.214469 2.902344 2.261094 0.000000 11 H 2.154431 4.169643 2.291785 2.902343 1.800476 12 H 3.394783 2.515894 4.313462 3.810248 4.493397 13 H 2.172973 4.310750 4.935311 4.493616 3.810153 14 H 1.102250 4.882673 4.169480 4.214658 2.592807 15 C 2.921148 2.560420 2.888469 3.887186 4.277629 16 H 3.630296 2.503287 3.658915 4.437563 5.078066 17 C 2.170275 3.666172 3.403021 4.278135 3.887611 18 H 2.423472 4.406693 4.423990 5.078220 4.438462 19 C 2.828208 4.456437 3.327284 4.572313 3.968056 20 C 3.765337 2.954422 2.415714 3.967750 4.570671 21 O 4.835012 3.108480 2.692067 4.298167 5.338450 22 O 3.368880 5.597396 4.175956 5.340924 4.299249 23 O 3.706625 4.104962 2.758854 4.389314 4.388189 11 12 13 14 15 11 H 0.000000 12 H 4.935307 0.000000 13 H 4.313539 2.509394 0.000000 14 H 2.488943 4.310833 2.516154 0.000000 15 C 3.402268 3.267166 3.770019 3.665946 0.000000 16 H 4.423411 2.897441 3.893604 4.407699 1.092591 17 C 2.889525 3.769197 3.266257 2.560063 1.410120 18 H 3.660883 3.891180 2.895728 2.504326 2.234405 19 C 2.416749 5.088935 4.491133 2.951856 2.330084 20 C 3.324759 4.492904 5.089184 4.454532 1.488248 21 O 4.172335 5.119644 6.110366 5.595293 2.503358 22 O 2.694558 6.109633 5.116940 3.105283 3.538865 23 O 2.757069 5.410601 5.409593 4.101930 2.360453 16 17 18 19 20 16 H 0.000000 17 C 2.234480 0.000000 18 H 2.694085 1.092585 0.000000 19 C 3.345991 1.488189 2.248260 0.000000 20 C 2.248229 2.330062 3.346069 2.279555 0.000000 21 O 2.931728 3.538911 4.533250 3.406621 1.220543 22 O 4.533066 2.503224 2.931645 1.220487 3.406587 23 O 3.342216 2.360379 3.342271 1.409584 1.409648 21 22 23 21 O 0.000000 22 O 4.437400 0.000000 23 O 2.233925 2.233839 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 0.965359 -0.759569 1.439672 2 6 0 0.966532 0.762449 1.438134 3 6 0 1.371791 1.355237 0.132871 4 6 0 2.307207 0.696573 -0.664271 5 6 0 2.306164 -0.700193 -0.662832 6 6 0 1.369643 -1.355741 0.135635 7 1 0 1.214095 2.441123 0.028395 8 1 0 -0.043984 1.148401 1.743529 9 1 0 1.693703 1.132253 2.214466 10 1 0 1.692073 -1.128839 2.216693 11 1 0 -0.045722 -1.143382 1.745982 12 1 0 2.915874 1.251672 -1.392475 13 1 0 2.913949 -1.257720 -1.389922 14 1 0 1.209879 -2.441545 0.033360 15 6 0 -0.291885 0.704819 -1.099890 16 1 0 0.066307 1.346570 -1.908351 17 6 0 -0.292127 -0.705300 -1.099492 18 1 0 0.066265 -1.347515 -1.907489 19 6 0 -1.425401 -1.139631 -0.238242 20 6 0 -1.424886 1.139924 -0.238569 21 8 0 -1.885669 2.219009 0.097559 22 8 0 -1.886700 -2.218391 0.098014 23 8 0 -2.077234 0.000328 0.274141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201456 0.8807961 0.6753853 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 470.5591672159 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000260 0.000025 0.000195 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197615073E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 -0.000008663 0.000039448 -0.000000540 2 6 0.000003096 -0.000025414 0.000000164 3 6 -0.000000541 -0.000006616 -0.000010257 4 6 0.000013782 0.000015744 0.000005286 5 6 -0.000005482 -0.000004131 0.000019968 6 6 0.000025533 -0.000008857 -0.000006634 7 1 -0.000005353 -0.000004713 0.000015411 8 1 -0.000019675 -0.000011683 -0.000000323 9 1 -0.000001776 -0.000003413 -0.000006315 10 1 -0.000003565 0.000009790 -0.000003101 11 1 -0.000000367 0.000000835 0.000002751 12 1 -0.000005130 0.000005464 -0.000007739 13 1 -0.000009651 -0.000005168 -0.000009363 14 1 0.000006416 0.000000288 -0.000003362 15 6 -0.000019776 -0.000017025 0.000002422 16 1 -0.000002467 0.000014599 0.000010208 17 6 -0.000006026 -0.000007913 0.000002498 18 1 -0.000004723 -0.000004294 0.000011817 19 6 0.000043469 -0.000041777 -0.000023420 20 6 0.000006017 -0.000024295 -0.000002987 21 8 0.000016430 0.000013748 -0.000008821 22 8 -0.000043830 0.000113928 0.000011996 23 8 0.000022283 -0.000048546 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113928 RMS 0.000020866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121692 RMS 0.000012492 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 13 14 15 18 19 20 22 23 24 25 28 29 31 32 33 34 35 36 37 38 39 40 41 42 44 46 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05637 0.00050 0.00430 0.00713 0.01082 Eigenvalues --- 0.01356 0.01582 0.01716 0.02014 0.02336 Eigenvalues --- 0.02750 0.02890 0.02986 0.03341 0.03404 Eigenvalues --- 0.03946 0.04346 0.04438 0.04902 0.05337 Eigenvalues --- 0.06478 0.06832 0.06998 0.07403 0.07709 Eigenvalues --- 0.07823 0.08654 0.08969 0.09303 0.09844 Eigenvalues --- 0.10520 0.11301 0.12210 0.13937 0.15722 Eigenvalues --- 0.15988 0.17508 0.19434 0.20326 0.24950 Eigenvalues --- 0.26611 0.27063 0.29821 0.31626 0.34407 Eigenvalues --- 0.35283 0.35680 0.35885 0.36169 0.36196 Eigenvalues --- 0.36228 0.36478 0.36581 0.36686 0.36783 Eigenvalues --- 0.38540 0.40644 0.44933 0.51338 0.52785 Eigenvalues --- 0.65444 0.89987 0.965931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R16 R10 D75 D53 D89 1 0.51921 0.48969 0.16450 0.15986 -0.14645 D50 D31 D32 D22 D10 1 0.14439 -0.14231 -0.14218 0.13610 -0.13578 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00365 -0.00248 0.00000 -0.05637 2 R2 0.02595 -0.01338 0.00000 0.00050 3 R3 -0.01606 0.00075 0.00001 0.00430 4 R4 -0.01387 0.00268 0.00000 0.00713 5 R5 -0.00244 -0.01711 0.00000 0.01082 6 R6 -0.00852 0.00594 -0.00001 0.01356 7 R7 -0.01416 0.00097 -0.00001 0.01582 8 R8 0.06609 -0.09043 0.00000 0.01716 9 R9 -0.00859 -0.00406 0.00000 0.02014 10 R10 -0.25846 0.48969 -0.00001 0.02336 11 R11 -0.04016 0.09360 0.00000 0.02750 12 R12 -0.00809 0.00274 0.00000 0.02890 13 R13 0.06495 -0.08485 0.00000 0.02986 14 R14 -0.00809 0.00449 0.00000 0.03341 15 R15 -0.00860 -0.00038 0.00000 0.03404 16 R16 -0.31747 0.51921 0.00000 0.03946 17 R17 0.22018 0.08633 0.00000 0.04346 18 R18 -0.00543 -0.00223 0.00000 0.04438 19 R19 0.00489 -0.09054 0.00000 0.04902 20 R20 0.01646 0.01712 0.00000 0.05337 21 R21 -0.00543 -0.00657 0.00000 0.06478 22 R22 0.01566 0.01499 0.00000 0.06832 23 R23 0.01520 0.00412 0.00000 0.06998 24 R24 -0.00235 0.01421 0.00000 0.07403 25 R25 0.01510 0.00850 0.00000 0.07709 26 R26 0.00343 0.01526 0.00000 0.07823 27 A1 -0.00993 0.01691 0.00002 0.08654 28 A2 -0.00053 -0.01776 0.00000 0.08969 29 A3 -0.00096 0.00061 0.00000 0.09303 30 A4 -0.00912 -0.00500 0.00000 0.09844 31 A5 0.00940 0.00318 0.00000 0.10520 32 A6 0.01234 0.00053 0.00000 0.11301 33 A7 -0.03631 0.02420 0.00000 0.12210 34 A8 0.03565 -0.01820 0.00000 0.13937 35 A9 -0.00484 -0.00905 0.00000 0.15722 36 A10 -0.02336 0.00738 0.00000 0.15988 37 A11 0.02896 -0.01916 -0.00001 0.17508 38 A12 0.00215 0.01415 0.00000 0.19434 39 A13 -0.03581 0.03601 0.00004 0.20326 40 A14 -0.00903 0.00658 -0.00002 0.24950 41 A15 0.05583 -0.03963 0.00002 0.26611 42 A16 -0.01921 0.02643 -0.00005 0.27063 43 A17 0.10318 -0.07352 0.00004 0.29821 44 A18 0.00173 -0.06074 -0.00001 0.31626 45 A19 -0.02651 0.02141 0.00002 0.34407 46 A20 0.00963 0.00872 0.00000 0.35283 47 A21 0.01909 -0.02968 0.00001 0.35680 48 A22 -0.02853 0.01322 0.00001 0.35885 49 A23 0.01669 -0.02646 0.00000 0.36169 50 A24 0.01355 0.01130 0.00000 0.36196 51 A25 -0.03835 0.04116 -0.00001 0.36228 52 A26 -0.01129 0.01066 0.00001 0.36478 53 A27 0.03777 -0.04743 0.00000 0.36581 54 A28 -0.01525 0.01113 -0.00001 0.36686 55 A29 0.08957 -0.07149 -0.00001 0.36783 56 A30 0.03611 -0.04022 -0.00004 0.38540 57 A31 -0.03929 0.06188 0.00001 0.40644 58 A32 0.09226 -0.04964 0.00000 0.44933 59 A33 -0.00682 -0.01070 -0.00001 0.51338 60 A34 0.08626 -0.06690 0.00001 0.52785 61 A35 -0.05059 0.03154 0.00002 0.65444 62 A36 -0.02309 0.01161 -0.00009 0.89987 63 A37 -0.01402 0.02048 0.00009 0.96593 64 A38 0.02253 -0.02004 0.000001000.00000 65 A39 0.07036 -0.08510 0.000001000.00000 66 A40 0.07458 -0.04925 0.000001000.00000 67 A41 -0.05368 0.04764 0.000001000.00000 68 A42 -0.00423 0.01247 0.000001000.00000 69 A43 -0.02755 0.01991 0.000001000.00000 70 A44 -0.03008 0.01117 0.000001000.00000 71 A45 0.01884 -0.00766 0.000001000.00000 72 A46 0.01124 -0.00355 0.000001000.00000 73 A47 -0.08896 0.03906 0.000001000.00000 74 A48 0.01820 -0.02112 0.000001000.00000 75 A49 0.08223 -0.01114 0.000001000.00000 76 A50 -0.02857 0.00967 0.000001000.00000 77 A51 0.02290 -0.01385 0.000001000.00000 78 A52 0.00569 0.00416 0.000001000.00000 79 A53 -0.02278 -0.01044 0.000001000.00000 80 D1 0.01182 0.00078 0.000001000.00000 81 D2 -0.01803 0.01421 0.000001000.00000 82 D3 0.00198 0.01573 0.000001000.00000 83 D4 -0.00655 -0.00702 0.000001000.00000 84 D5 -0.03640 0.00642 0.000001000.00000 85 D6 -0.01638 0.00794 0.000001000.00000 86 D7 0.00748 -0.01629 0.000001000.00000 87 D8 -0.02237 -0.00286 0.000001000.00000 88 D9 -0.00235 -0.00134 0.000001000.00000 89 D10 0.13401 -0.13578 0.000001000.00000 90 D11 -0.04304 0.03512 0.000001000.00000 91 D12 0.01553 -0.03357 0.000001000.00000 92 D13 0.14715 -0.12054 0.000001000.00000 93 D14 -0.02990 0.05036 0.000001000.00000 94 D15 0.02867 -0.01833 0.000001000.00000 95 D16 0.13269 -0.12004 0.000001000.00000 96 D17 -0.04436 0.05086 0.000001000.00000 97 D18 0.01421 -0.01782 0.000001000.00000 98 D19 -0.18285 0.13569 0.000001000.00000 99 D20 -0.00724 -0.05484 0.000001000.00000 100 D21 -0.03670 0.03442 0.000001000.00000 101 D22 -0.18495 0.13610 0.000001000.00000 102 D23 -0.00935 -0.05444 0.000001000.00000 103 D24 -0.03880 0.03482 0.000001000.00000 104 D25 -0.19145 0.12613 0.000001000.00000 105 D26 -0.01585 -0.06441 0.000001000.00000 106 D27 -0.04530 0.02485 0.000001000.00000 107 D28 0.04080 -0.00658 0.000001000.00000 108 D29 0.00305 0.01672 0.000001000.00000 109 D30 0.02659 0.00567 0.000001000.00000 110 D31 0.21528 -0.14231 0.000001000.00000 111 D32 0.23187 -0.14218 0.000001000.00000 112 D33 0.03352 0.05282 0.000001000.00000 113 D34 0.05010 0.05295 0.000001000.00000 114 D35 0.09517 -0.05879 0.000001000.00000 115 D36 0.11176 -0.05866 0.000001000.00000 116 D37 0.01981 -0.00203 0.000001000.00000 117 D38 0.00006 0.00985 0.000001000.00000 118 D39 0.01748 0.00196 0.000001000.00000 119 D40 0.01554 0.01181 0.000001000.00000 120 D41 -0.00421 0.02370 0.000001000.00000 121 D42 0.01321 0.01580 0.000001000.00000 122 D43 0.01526 0.01685 0.000001000.00000 123 D44 -0.00449 0.02874 0.000001000.00000 124 D45 0.01292 0.02084 0.000001000.00000 125 D46 -0.05438 -0.00280 0.000001000.00000 126 D47 -0.04182 -0.01442 0.000001000.00000 127 D48 -0.06997 -0.00678 0.000001000.00000 128 D49 -0.05741 -0.01839 0.000001000.00000 129 D50 -0.11348 0.14439 0.000001000.00000 130 D51 0.07132 -0.03485 0.000001000.00000 131 D52 -0.02297 0.05392 0.000001000.00000 132 D53 -0.12638 0.15986 0.000001000.00000 133 D54 0.05841 -0.01938 0.000001000.00000 134 D55 -0.03588 0.06939 0.000001000.00000 135 D56 0.00333 0.01485 0.000001000.00000 136 D57 -0.02137 0.02787 0.000001000.00000 137 D58 -0.02895 0.02717 0.000001000.00000 138 D59 0.01618 -0.00351 0.000001000.00000 139 D60 -0.00853 0.00951 0.000001000.00000 140 D61 -0.01610 0.00881 0.000001000.00000 141 D62 0.01032 0.00378 0.000001000.00000 142 D63 -0.01439 0.01680 0.000001000.00000 143 D64 -0.02196 0.01610 0.000001000.00000 144 D65 -0.06062 0.05022 0.000001000.00000 145 D66 -0.03088 0.04062 0.000001000.00000 146 D67 -0.03336 0.03526 0.000001000.00000 147 D68 -0.01276 -0.01284 0.000001000.00000 148 D69 -0.09847 0.09336 0.000001000.00000 149 D70 0.07862 -0.07126 0.000001000.00000 150 D71 0.07964 -0.07216 0.000001000.00000 151 D72 -0.00608 0.03404 0.000001000.00000 152 D73 0.17101 -0.13059 0.000001000.00000 153 D74 -0.10120 0.05830 0.000001000.00000 154 D75 -0.18692 0.16450 0.000001000.00000 155 D76 -0.00983 -0.00012 0.000001000.00000 156 D77 -0.04453 0.01086 0.000001000.00000 157 D78 -0.03702 -0.00003 0.000001000.00000 158 D79 -0.13580 0.09764 0.000001000.00000 159 D80 -0.20048 0.10734 0.000001000.00000 160 D81 -0.19297 0.09644 0.000001000.00000 161 D82 0.04263 -0.03075 0.000001000.00000 162 D83 -0.02206 -0.02106 0.000001000.00000 163 D84 -0.01454 -0.03196 0.000001000.00000 164 D85 0.08582 -0.02061 0.000001000.00000 165 D86 0.08390 -0.00539 0.000001000.00000 166 D87 0.03306 0.01692 0.000001000.00000 167 D88 0.03115 0.03214 0.000001000.00000 168 D89 0.20787 -0.14645 0.000001000.00000 169 D90 0.20595 -0.13123 0.000001000.00000 170 D91 -0.04045 -0.05231 0.000001000.00000 171 D92 -0.04188 -0.04032 0.000001000.00000 172 D93 0.10050 0.01451 0.000001000.00000 173 D94 0.03425 0.05229 0.000001000.00000 174 D95 0.04010 0.04370 0.000001000.00000 RFO step: Lambda0=6.555692100D-11 Lambda=-1.06638193D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025240 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87620 0.00004 0.00000 0.00012 0.00012 2.87632 R2 2.81523 0.00001 0.00000 0.00002 0.00002 2.81526 R3 2.12813 0.00001 0.00000 0.00002 0.00002 2.12815 R4 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R5 2.81521 0.00001 0.00000 0.00004 0.00004 2.81525 R6 2.12405 0.00001 0.00000 0.00002 0.00002 2.12406 R7 2.12812 0.00001 0.00000 0.00002 0.00002 2.12814 R8 2.63498 0.00001 0.00000 0.00000 0.00000 2.63499 R9 2.08293 0.00001 0.00000 0.00002 0.00002 2.08295 R10 4.10143 0.00000 0.00000 0.00007 0.00007 4.10150 R11 2.63951 -0.00001 0.00000 -0.00002 -0.00002 2.63949 R12 2.07775 -0.00001 0.00000 -0.00002 -0.00002 2.07773 R13 2.63504 -0.00002 0.00000 -0.00005 -0.00005 2.63499 R14 2.07775 -0.00001 0.00000 -0.00002 -0.00002 2.07773 R15 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R16 4.10122 0.00000 0.00000 0.00010 0.00010 4.10133 R17 4.56504 0.00000 0.00000 0.00103 0.00103 4.56607 R18 2.06470 -0.00001 0.00000 -0.00002 -0.00002 2.06468 R19 2.66474 0.00001 0.00000 0.00000 0.00000 2.66474 R20 2.81238 -0.00003 0.00000 -0.00009 -0.00009 2.81229 R21 2.06469 -0.00001 0.00000 -0.00001 -0.00001 2.06468 R22 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R23 2.30639 0.00012 0.00000 0.00011 0.00011 2.30649 R24 2.66373 0.00004 0.00000 0.00009 0.00009 2.66382 R25 2.30649 -0.00002 0.00000 -0.00002 -0.00002 2.30647 R26 2.66385 -0.00001 0.00000 -0.00004 -0.00004 2.66381 A1 1.98132 -0.00001 0.00000 -0.00004 -0.00004 1.98127 A2 1.90509 0.00001 0.00000 0.00006 0.00006 1.90515 A3 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A4 1.87299 0.00000 0.00000 0.00002 0.00002 1.87301 A5 1.92410 0.00000 0.00000 0.00001 0.00001 1.92411 A6 1.85508 0.00000 0.00000 -0.00005 -0.00005 1.85503 A7 1.98123 -0.00001 0.00000 0.00001 0.00001 1.98124 A8 1.92027 0.00001 0.00000 0.00008 0.00008 1.92035 A9 1.90517 0.00000 0.00000 -0.00001 -0.00001 1.90516 A10 1.92409 0.00000 0.00000 -0.00005 -0.00005 1.92404 A11 1.87306 0.00000 0.00000 -0.00003 -0.00003 1.87303 A12 1.85507 0.00000 0.00000 -0.00001 -0.00001 1.85506 A13 2.08911 0.00000 0.00000 -0.00005 -0.00005 2.08907 A14 2.02210 0.00000 0.00000 -0.00002 -0.00002 2.02208 A15 1.74151 0.00000 0.00000 0.00007 0.00007 1.74159 A16 2.10268 0.00000 0.00000 0.00008 0.00008 2.10276 A17 1.61877 0.00000 0.00000 -0.00004 -0.00004 1.61874 A18 1.70291 0.00000 0.00000 -0.00008 -0.00008 1.70282 A19 2.06154 0.00000 0.00000 -0.00001 -0.00001 2.06153 A20 2.10775 0.00000 0.00000 0.00005 0.00005 2.10780 A21 2.10129 -0.00001 0.00000 -0.00002 -0.00002 2.10127 A22 2.06147 0.00001 0.00000 0.00005 0.00005 2.06152 A23 2.10131 -0.00001 0.00000 -0.00003 -0.00003 2.10128 A24 2.10778 0.00000 0.00000 0.00001 0.00001 2.10779 A25 2.08905 0.00000 0.00000 0.00006 0.00006 2.08911 A26 2.02205 0.00000 0.00000 0.00000 0.00000 2.02205 A27 1.74207 0.00000 0.00000 -0.00021 -0.00021 1.74186 A28 2.10288 0.00000 0.00000 -0.00007 -0.00007 2.10281 A29 1.61829 0.00000 0.00000 0.00015 0.00015 1.61844 A30 1.70262 0.00000 0.00000 0.00009 0.00009 1.70272 A31 1.86479 -0.00001 0.00000 -0.00022 -0.00022 1.86457 A32 1.56376 0.00001 0.00000 0.00009 0.00009 1.56385 A33 1.87512 0.00000 0.00000 0.00005 0.00005 1.87517 A34 1.73881 -0.00001 0.00000 -0.00002 -0.00002 1.73879 A35 2.19892 -0.00001 0.00000 -0.00010 -0.00010 2.19883 A36 2.10146 0.00000 0.00000 -0.00001 -0.00001 2.10144 A37 1.86718 0.00001 0.00000 0.00005 0.00005 1.86723 A38 1.87521 0.00000 0.00000 -0.00005 -0.00005 1.87516 A39 1.56434 0.00000 0.00000 -0.00006 -0.00006 1.56428 A40 1.73783 -0.00001 0.00000 0.00027 0.00027 1.73810 A41 2.19880 -0.00001 0.00000 -0.00001 -0.00001 2.19879 A42 1.86727 0.00001 0.00000 0.00003 0.00003 1.86729 A43 2.10160 0.00000 0.00000 -0.00009 -0.00009 2.10151 A44 2.35354 0.00000 0.00000 0.00002 0.00002 2.35356 A45 1.90338 -0.00004 0.00000 -0.00010 -0.00010 1.90327 A46 2.02626 0.00003 0.00000 0.00008 0.00008 2.02635 A47 1.61151 0.00001 0.00000 -0.00010 -0.00010 1.61141 A48 1.55754 -0.00001 0.00000 0.00015 0.00015 1.55769 A49 1.53974 -0.00001 0.00000 -0.00003 -0.00003 1.53971 A50 2.35359 0.00000 0.00000 -0.00004 -0.00004 2.35356 A51 1.90335 -0.00001 0.00000 -0.00004 -0.00004 1.90330 A52 2.02624 0.00001 0.00000 0.00008 0.00008 2.02632 A53 1.88345 0.00002 0.00000 0.00008 0.00008 1.88352 D1 -0.00003 0.00000 0.00000 0.00031 0.00031 0.00027 D2 2.16538 0.00000 0.00000 0.00031 0.00031 2.16569 D3 -2.08850 0.00000 0.00000 0.00034 0.00034 -2.08816 D4 2.08835 0.00000 0.00000 0.00034 0.00034 2.08869 D5 -2.02943 0.00000 0.00000 0.00034 0.00034 -2.02909 D6 -0.00012 0.00000 0.00000 0.00037 0.00037 0.00026 D7 -2.16554 0.00000 0.00000 0.00032 0.00032 -2.16522 D8 -0.00013 0.00000 0.00000 0.00032 0.00032 0.00019 D9 2.02918 0.00000 0.00000 0.00036 0.00036 2.02953 D10 0.57386 0.00000 0.00000 -0.00026 -0.00026 0.57361 D11 -2.95663 0.00000 0.00000 -0.00032 -0.00032 -2.95695 D12 -1.15165 0.00000 0.00000 -0.00032 -0.00032 -1.15197 D13 -1.53270 0.00000 0.00000 -0.00031 -0.00031 -1.53302 D14 1.21998 0.00000 0.00000 -0.00037 -0.00037 1.21961 D15 3.02497 0.00000 0.00000 -0.00038 -0.00038 3.02459 D16 2.73731 0.00000 0.00000 -0.00027 -0.00027 2.73704 D17 -0.79319 0.00000 0.00000 -0.00033 -0.00033 -0.79352 D18 1.01180 0.00000 0.00000 -0.00033 -0.00033 1.01146 D19 -0.57378 0.00000 0.00000 -0.00022 -0.00022 -0.57400 D20 2.95701 0.00000 0.00000 -0.00030 -0.00030 2.95671 D21 1.15198 0.00000 0.00000 -0.00023 -0.00023 1.15175 D22 -2.73712 0.00000 0.00000 -0.00030 -0.00030 -2.73741 D23 0.79367 -0.00001 0.00000 -0.00037 -0.00037 0.79330 D24 -1.01135 0.00000 0.00000 -0.00031 -0.00031 -1.01166 D25 1.53288 0.00000 0.00000 -0.00025 -0.00025 1.53264 D26 -1.21952 0.00000 0.00000 -0.00032 -0.00032 -1.21983 D27 -3.02454 0.00000 0.00000 -0.00026 -0.00026 -3.02480 D28 -1.45674 0.00000 0.00000 -0.00003 -0.00003 -1.45676 D29 0.74144 0.00000 0.00000 0.00001 0.00001 0.74145 D30 2.76593 0.00000 0.00000 -0.00005 -0.00005 2.76588 D31 0.59958 0.00000 0.00000 0.00006 0.00006 0.59964 D32 -2.71127 0.00000 0.00000 0.00017 0.00017 -2.71110 D33 -2.94937 0.00001 0.00000 0.00011 0.00011 -2.94926 D34 0.02297 0.00001 0.00000 0.00022 0.00022 0.02319 D35 -1.19629 0.00000 0.00000 0.00000 0.00000 -1.19629 D36 1.77604 0.00000 0.00000 0.00011 0.00011 1.77615 D37 2.97882 0.00000 0.00000 0.00041 0.00041 2.97924 D38 -1.07278 0.00000 0.00000 0.00036 0.00036 -1.07242 D39 0.87034 0.00001 0.00000 0.00041 0.00041 0.87076 D40 -1.19654 0.00000 0.00000 0.00037 0.00037 -1.19617 D41 1.03505 -0.00001 0.00000 0.00031 0.00031 1.03536 D42 2.97816 0.00000 0.00000 0.00037 0.00037 2.97853 D43 0.91945 0.00000 0.00000 0.00044 0.00044 0.91989 D44 -3.13215 0.00000 0.00000 0.00038 0.00038 -3.13177 D45 -1.18903 0.00001 0.00000 0.00044 0.00044 -1.18859 D46 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D47 2.97292 0.00000 0.00000 0.00020 0.00020 2.97312 D48 -2.97290 0.00000 0.00000 -0.00011 -0.00011 -2.97301 D49 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D50 -0.59969 0.00000 0.00000 0.00007 0.00007 -0.59962 D51 2.94901 0.00000 0.00000 0.00011 0.00011 2.94913 D52 1.19653 0.00000 0.00000 -0.00008 -0.00008 1.19646 D53 2.71130 -0.00001 0.00000 -0.00012 -0.00012 2.71118 D54 -0.02318 0.00000 0.00000 -0.00008 -0.00008 -0.02325 D55 -1.77565 -0.00001 0.00000 -0.00027 -0.00027 -1.77592 D56 1.07046 0.00001 0.00000 0.00046 0.00046 1.07091 D57 -2.98103 0.00000 0.00000 0.00041 0.00041 -2.98062 D58 -0.87238 0.00000 0.00000 0.00033 0.00033 -0.87205 D59 -1.03728 0.00001 0.00000 0.00040 0.00040 -1.03688 D60 1.19442 0.00000 0.00000 0.00035 0.00035 1.19477 D61 -2.98012 0.00000 0.00000 0.00028 0.00028 -2.97984 D62 3.12984 0.00001 0.00000 0.00043 0.00043 3.13027 D63 -0.92165 0.00000 0.00000 0.00038 0.00038 -0.92127 D64 1.18700 0.00000 0.00000 0.00031 0.00031 1.18731 D65 -0.07129 0.00000 0.00000 0.00018 0.00018 -0.07111 D66 -2.42503 0.00001 0.00000 0.00021 0.00021 -2.42482 D67 1.83117 -0.00001 0.00000 0.00013 0.00013 1.83131 D68 0.00126 0.00000 0.00000 -0.00039 -0.00039 0.00087 D69 -1.79109 0.00000 0.00000 -0.00027 -0.00027 -1.79136 D70 1.85397 -0.00001 0.00000 -0.00010 -0.00010 1.85387 D71 1.79284 0.00000 0.00000 -0.00028 -0.00028 1.79255 D72 0.00048 0.00000 0.00000 -0.00015 -0.00015 0.00033 D73 -2.63764 0.00000 0.00000 0.00001 0.00001 -2.63763 D74 -1.85248 0.00000 0.00000 -0.00041 -0.00041 -1.85289 D75 2.63835 0.00000 0.00000 -0.00028 -0.00028 2.63807 D76 0.00023 0.00000 0.00000 -0.00011 -0.00011 0.00011 D77 1.20514 0.00000 0.00000 -0.00008 -0.00008 1.20506 D78 -1.93945 0.00000 0.00000 -0.00013 -0.00013 -1.93958 D79 -2.04965 -0.00001 0.00000 -0.00028 -0.00028 -2.04993 D80 -0.45704 0.00000 0.00000 -0.00017 -0.00017 -0.45721 D81 2.68155 0.00000 0.00000 -0.00021 -0.00021 2.68134 D82 1.56189 0.00000 0.00000 -0.00013 -0.00013 1.56176 D83 -3.12869 0.00000 0.00000 -0.00002 -0.00002 -3.12871 D84 0.00990 0.00000 0.00000 -0.00007 -0.00007 0.00984 D85 -1.20580 0.00000 0.00000 0.00036 0.00036 -1.20544 D86 1.93880 0.00001 0.00000 0.00032 0.00032 1.93912 D87 3.12829 0.00000 0.00000 0.00030 0.00030 3.12859 D88 -0.01029 0.00001 0.00000 0.00026 0.00026 -0.01003 D89 0.45650 0.00000 0.00000 0.00043 0.00043 0.45693 D90 -2.68209 0.00001 0.00000 0.00039 0.00039 -2.68170 D91 0.01649 -0.00001 0.00000 -0.00030 -0.00030 0.01619 D92 -3.12273 0.00000 0.00000 -0.00033 -0.00033 -3.12306 D93 -1.61950 -0.00001 0.00000 0.00035 0.00035 -1.61915 D94 -0.01634 0.00000 0.00000 0.00023 0.00023 -0.01611 D95 3.12288 0.00000 0.00000 0.00019 0.00019 3.12307 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001132 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-5.328635D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.522 1.5463 1.5277 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4898 1.5163 1.5514 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1262 1.1044 1.07 -DE/DX = 0.0 ! ! R4 R(1,11) 1.124 1.0966 1.07 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4897 1.5163 1.5058 -DE/DX = 0.0 ! ! R6 R(2,8) 1.124 1.1044 1.07 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1262 1.0966 1.07 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3944 1.3481 1.5303 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1022 1.0872 1.07 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1704 2.3692 1.585 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3968 1.469 1.3386 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0995 1.0866 1.07 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3944 1.3481 1.545 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0995 1.0866 1.07 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1023 1.0872 1.07 -DE/DX = 0.0 ! ! R16 R(6,17) 2.1703 2.4192 1.5159 -DE/DX = 0.0 ! ! R17 R(8,20) 2.4157 1.071 2.1511 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0926 1.0796 1.07 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4101 1.343 1.3877 -DE/DX = 0.0 ! ! R20 R(15,20) 1.4882 1.4894 1.5418 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0926 1.0796 1.07 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4882 1.489 1.5374 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2205 1.2173 1.2584 -DE/DX = 0.0001 ! ! R24 R(19,23) 1.4096 1.4279 1.4302 -DE/DX = 0.0 ! ! R25 R(20,21) 1.2205 1.2176 1.2584 -DE/DX = 0.0 ! ! R26 R(20,23) 1.4096 1.4274 1.4321 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.521 111.9962 108.5483 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.1536 109.4358 111.1252 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.0252 109.8361 108.277 -DE/DX = 0.0 ! ! A4 A(6,1,10) 107.3146 108.5576 104.6919 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.2429 110.7583 114.6735 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.2883 106.0667 109.522 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5161 111.997 105.1085 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.0235 109.4352 112.3656 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.1582 109.8362 109.0075 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.2424 108.5571 105.5373 -DE/DX = 0.0 ! ! A11 A(3,2,9) 107.3182 110.7585 115.8191 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.2876 106.0666 109.0224 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.6974 120.5122 110.6031 -DE/DX = 0.0 ! ! A14 A(2,3,7) 115.8576 118.3889 111.7816 -DE/DX = 0.0 ! ! A15 A(2,3,15) 99.7812 78.9893 103.8759 -DE/DX = 0.0 ! ! A16 A(4,3,7) 120.4745 120.9902 110.8379 -DE/DX = 0.0 ! ! A17 A(4,3,15) 92.7488 73.0235 110.0266 -DE/DX = 0.0 ! ! A18 A(7,3,15) 97.5694 115.9094 109.4963 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.1176 120.7602 109.8816 -DE/DX = 0.0 ! ! A20 A(3,4,12) 120.7651 120.8069 125.0435 -DE/DX = 0.0 ! ! A21 A(5,4,12) 120.3952 118.4248 125.0741 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.1134 120.7596 111.2736 -DE/DX = 0.0 ! ! A23 A(4,5,13) 120.3963 118.4253 124.368 -DE/DX = 0.0 ! ! A24 A(6,5,13) 120.7669 120.8072 124.3583 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.6938 120.5109 106.0167 -DE/DX = 0.0 ! ! A26 A(1,6,14) 115.855 118.3889 108.4729 -DE/DX = 0.0 ! ! A27 A(1,6,17) 99.8132 101.0924 113.1498 -DE/DX = 0.0 ! ! A28 A(5,6,14) 120.4861 120.9901 111.6046 -DE/DX = 0.0 ! ! A29 A(5,6,17) 92.7213 70.8632 105.5062 -DE/DX = 0.0 ! ! A30 A(14,6,17) 97.553 101.4063 111.9481 -DE/DX = 0.0 ! ! A31 A(2,8,20) 106.8448 138.9484 115.7404 -DE/DX = 0.0 ! ! A32 A(3,15,16) 89.5969 75.9443 108.8862 -DE/DX = 0.0 ! ! A33 A(3,15,17) 107.4366 118.1689 112.6332 -DE/DX = 0.0 ! ! A34 A(3,15,20) 99.6264 77.2484 108.702 -DE/DX = 0.0 ! ! A35 A(16,15,17) 125.9891 129.0382 110.2869 -DE/DX = 0.0 ! ! A36 A(16,15,20) 120.4046 122.0154 111.5862 -DE/DX = 0.0 ! ! A37 A(17,15,20) 106.9817 108.9463 104.7208 -DE/DX = 0.0 ! ! A38 A(6,17,15) 107.4416 99.1221 108.3953 -DE/DX = 0.0 ! ! A39 A(6,17,18) 89.6301 86.955 107.985 -DE/DX = 0.0 ! ! A40 A(6,17,19) 99.5704 83.7432 112.8515 -DE/DX = 0.0 ! ! A41 A(15,17,18) 125.9819 129.0389 111.2932 -DE/DX = 0.0 ! ! A42 A(15,17,19) 106.9864 108.9551 106.0445 -DE/DX = 0.0 ! ! A43 A(18,17,19) 120.4128 122.0061 110.2906 -DE/DX = 0.0 ! ! A44 A(17,19,22) 134.848 130.4042 123.4019 -DE/DX = 0.0 ! ! A45 A(17,19,23) 109.0556 107.0377 113.2116 -DE/DX = 0.0 ! ! A46 A(22,19,23) 116.0962 122.5581 123.3857 -DE/DX = 0.0 ! ! A47 A(8,20,15) 92.3329 105.8705 80.5813 -DE/DX = 0.0 ! ! A48 A(8,20,21) 89.2404 93.2896 92.5505 -DE/DX = 0.0 ! ! A49 A(8,20,23) 88.2204 68.0689 96.4643 -DE/DX = 0.0 ! ! A50 A(15,20,21) 134.851 130.3297 123.0284 -DE/DX = 0.0 ! ! A51 A(15,20,23) 109.0538 107.0404 113.9364 -DE/DX = 0.0 ! ! A52 A(21,20,23) 116.0949 122.6298 123.035 -DE/DX = 0.0 ! ! A53 A(19,23,20) 107.9135 108.0205 100.7894 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.002 -41.4832 -22.5569 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 124.067 78.9487 91.7179 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -119.6621 -164.9939 -147.317 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 119.6535 78.9492 92.0525 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -116.2775 -160.619 -153.6726 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -0.0066 -44.5615 -32.7075 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -124.0765 -164.9929 -147.6237 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -0.0075 -44.5611 -33.3489 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 116.2634 71.4963 87.6162 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 32.8799 29.6059 70.6795 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -169.4026 -154.1723 -169.3351 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -65.9846 -44.5976 -44.486 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -87.8175 -91.336 -48.0697 -DE/DX = 0.0 ! ! D14 D(10,1,6,14) 69.8999 84.8859 71.9156 -DE/DX = 0.0 ! ! D15 D(10,1,6,17) 173.3179 -165.5394 -163.2353 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 156.8362 152.5954 -168.1109 -DE/DX = 0.0 ! ! D17 D(11,1,6,14) -45.4464 -31.1827 -48.1256 -DE/DX = 0.0 ! ! D18 D(11,1,6,17) 57.9716 78.3919 76.7236 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -32.8751 29.5859 -44.3588 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 169.4241 -154.1666 -168.3783 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 66.0037 92.2029 73.6574 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -156.8251 -91.3553 -163.3156 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 45.4741 84.8922 72.6649 -DE/DX = 0.0 ! ! D24 D(8,2,3,15) -57.9464 -28.7383 -45.2994 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 87.8276 152.5763 75.9983 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -69.8732 -31.1762 -48.0212 -DE/DX = 0.0 ! ! D27 D(9,2,3,15) -173.2936 -144.8067 -165.9855 -DE/DX = 0.0 ! ! D28 D(1,2,8,20) -83.465 -120.9061 -91.6426 -DE/DX = 0.0 ! ! D29 D(3,2,8,20) 42.4813 1.6025 22.3701 -DE/DX = 0.0 ! ! D30 D(9,2,8,20) 158.4761 120.664 147.4009 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) 34.3536 -1.9289 74.4857 -DE/DX = 0.0 ! ! D32 D(2,3,4,12) -155.3441 177.0152 -105.8262 -DE/DX = 0.0 ! ! D33 D(7,3,4,5) -168.9863 -178.0778 -160.955 -DE/DX = 0.0 ! ! D34 D(7,3,4,12) 1.316 0.8662 18.7332 -DE/DX = 0.0 ! ! D35 D(15,3,4,5) -68.5425 -67.617 -39.7017 -DE/DX = 0.0 ! ! D36 D(15,3,4,12) 101.7598 111.3271 139.9864 -DE/DX = 0.0 ! ! D37 D(2,3,15,16) 170.6741 169.5597 176.6689 -DE/DX = 0.0 ! ! D38 D(2,3,15,17) -61.4655 -63.3952 -60.6703 -DE/DX = 0.0 ! ! D39 D(2,3,15,20) 49.8669 41.4633 54.9117 -DE/DX = 0.0 ! ! D40 D(4,3,15,16) -68.5565 -63.5554 -64.9172 -DE/DX = 0.0 ! ! D41 D(4,3,15,17) 59.3039 63.4897 57.7437 -DE/DX = 0.0 ! ! D42 D(4,3,15,20) 170.6363 168.3482 173.3257 -DE/DX = 0.0 ! ! D43 D(7,3,15,16) 52.6807 53.2018 57.1354 -DE/DX = 0.0 ! ! D44 D(7,3,15,17) -179.4589 -179.7532 179.7962 -DE/DX = 0.0 ! ! D45 D(7,3,15,20) -68.1265 -74.8947 -64.6218 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 0.0048 -13.5341 -21.883 -DE/DX = 0.0 ! ! D47 D(3,4,5,13) 170.3359 167.483 158.2136 -DE/DX = 0.0 ! ! D48 D(12,4,5,6) -170.3348 167.4971 158.4289 -DE/DX = 0.0 ! ! D49 D(12,4,5,13) -0.0037 -11.4857 -21.4744 -DE/DX = 0.0 ! ! D50 D(4,5,6,1) -34.36 -1.9498 -44.4991 -DE/DX = 0.0 ! ! D51 D(4,5,6,14) 168.9659 -178.0724 -162.4195 -DE/DX = 0.0 ! ! D52 D(4,5,6,17) 68.5562 89.8776 75.773 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 155.3463 177.0087 135.4042 -DE/DX = 0.0 ! ! D54 D(13,5,6,14) -1.3279 0.8861 17.4839 -DE/DX = 0.0 ! ! D55 D(13,5,6,17) -101.7375 -91.1639 -104.3237 -DE/DX = 0.0 ! ! D56 D(1,6,17,15) 61.3326 57.8231 60.3488 -DE/DX = 0.0 ! ! D57 D(1,6,17,18) -170.8006 -173.1064 -178.9663 -DE/DX = 0.0 ! ! D58 D(1,6,17,19) -49.9839 -50.4384 -56.7948 -DE/DX = 0.0 ! ! D59 D(5,6,17,15) -59.4318 -60.8361 -55.1213 -DE/DX = 0.0 ! ! D60 D(5,6,17,18) 68.435 68.2343 65.5636 -DE/DX = 0.0 ! ! D61 D(5,6,17,19) -170.7482 -169.0976 -172.2649 -DE/DX = 0.0 ! ! D62 D(14,6,17,15) 179.3265 -179.913 -176.7065 -DE/DX = 0.0 ! ! D63 D(14,6,17,18) -52.8067 -50.8425 -56.0216 -DE/DX = 0.0 ! ! D64 D(14,6,17,19) 68.01 71.8255 66.1498 -DE/DX = 0.0 ! ! D65 D(2,8,20,15) -4.0845 48.4046 7.92 -DE/DX = 0.0 ! ! D66 D(2,8,20,21) -138.9442 -85.2479 -115.1498 -DE/DX = 0.0 ! ! D67 D(2,8,20,23) 104.9186 150.7591 121.1924 -DE/DX = 0.0 ! ! D68 D(3,15,17,6) 0.0722 -1.0691 -5.849 -DE/DX = 0.0 ! ! D69 D(3,15,17,18) -102.6221 -94.5629 -124.4594 -DE/DX = 0.0 ! ! D70 D(3,15,17,19) 106.2247 85.4015 115.5829 -DE/DX = 0.0 ! ! D71 D(16,15,17,6) 102.7219 93.4931 116.0224 -DE/DX = 0.0 ! ! D72 D(16,15,17,18) 0.0276 -0.0007 -2.588 -DE/DX = 0.0 ! ! D73 D(16,15,17,19) -151.1257 179.9637 -122.5457 -DE/DX = 0.0 ! ! D74 D(20,15,17,6) -106.1393 -86.4291 -123.8012 -DE/DX = 0.0 ! ! D75 D(20,15,17,18) 151.1664 -179.9229 117.5884 -DE/DX = 0.0 ! ! D76 D(20,15,17,19) 0.0131 0.0415 -2.3693 -DE/DX = 0.0 ! ! D77 D(3,15,20,21) 69.0496 64.2502 54.2505 -DE/DX = 0.0 ! ! D78 D(3,15,20,23) -111.1224 -115.7879 -125.588 -DE/DX = 0.0 ! ! D79 D(16,15,20,8) -117.4362 -108.5934 -152.7474 -DE/DX = 0.0 ! ! D80 D(16,15,20,21) -26.1863 0.0462 -65.8451 -DE/DX = 0.0 ! ! D81 D(16,15,20,23) 153.6417 -179.992 114.3163 -DE/DX = 0.0 ! ! D82 D(17,15,20,8) 89.4896 71.3354 87.9464 -DE/DX = 0.0 ! ! D83 D(17,15,20,21) -179.2605 179.9749 174.8486 -DE/DX = 0.0 ! ! D84 D(17,15,20,23) 0.5675 -0.0632 -4.99 -DE/DX = 0.0 ! ! D85 D(6,17,19,22) -69.0874 -82.4503 -52.5044 -DE/DX = 0.0 ! ! D86 D(6,17,19,23) 111.0848 97.521 127.8199 -DE/DX = 0.0 ! ! D87 D(15,17,19,22) 179.2381 -179.9764 -171.0281 -DE/DX = 0.0 ! ! D88 D(15,17,19,23) -0.5897 -0.0051 9.2961 -DE/DX = 0.0 ! ! D89 D(18,17,19,22) 26.1556 -0.009 68.3623 -DE/DX = 0.0 ! ! D90 D(18,17,19,23) -153.6722 179.9623 -111.3135 -DE/DX = 0.0 ! ! D91 D(17,19,23,20) 0.9446 -0.0348 -11.5611 -DE/DX = 0.0 ! ! D92 D(22,19,23,20) -178.9195 179.9393 168.7631 -DE/DX = 0.0 ! ! D93 D(8,20,23,19) -92.7905 -100.5983 -72.4535 -DE/DX = 0.0 ! ! D94 D(15,20,23,19) -0.9364 0.0587 10.0829 -DE/DX = 0.0 ! ! D95 D(21,20,23,19) 178.9279 -179.9759 -169.7556 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150930 0.784738 -0.186724 2 6 0 -1.158692 -0.737193 -0.201226 3 6 0 0.168449 -1.341321 0.103846 4 6 0 1.333439 -0.686300 -0.293672 5 6 0 1.340556 0.710386 -0.280408 6 6 0 0.182224 1.369500 0.129713 7 1 0 0.171888 -2.428974 0.282541 8 1 0 -1.935763 -1.124915 0.512357 9 1 0 -1.462850 -1.095491 -1.224619 10 1 0 -1.451211 1.165471 -1.203144 11 1 0 -1.924179 1.166738 0.534098 12 1 0 2.265953 -1.245849 -0.455585 13 1 0 2.278740 1.263398 -0.431693 14 1 0 0.196533 2.453411 0.329434 15 6 0 0.394357 -0.711654 2.168560 16 1 0 1.268841 -1.359890 2.262490 17 6 0 0.402862 0.698378 2.181786 18 1 0 1.285215 1.334031 2.287344 19 6 0 -0.910564 1.135973 2.727797 20 6 0 -0.924523 -1.143436 2.706150 21 8 0 -1.454421 -2.221256 2.923491 22 8 0 -1.427108 2.215858 2.965746 23 8 0 -1.689531 -0.001844 3.020217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522020 0.000000 3 C 2.518992 1.489746 0.000000 4 C 2.889201 2.494364 1.394373 0.000000 5 C 2.494355 2.889289 2.393948 1.396766 0.000000 6 C 1.489758 2.519073 2.710980 2.393923 1.394404 7 H 3.506852 2.206036 1.102240 2.172128 3.396804 8 H 2.179783 1.123997 2.154395 3.395548 3.838107 9 H 2.170203 1.126155 2.118109 2.975455 3.465806 10 H 1.126160 2.170147 3.258148 3.465613 2.975317 11 H 1.124021 2.179822 3.294627 3.838102 3.395610 12 H 3.983800 3.471544 2.172925 1.099497 2.171152 13 H 3.471565 3.983894 3.394804 2.171166 1.099500 14 H 2.206025 3.506877 3.801536 3.396851 2.172287 15 C 3.189744 2.833460 2.170382 2.635357 2.985789 16 H 4.056276 3.514336 2.423004 2.644212 3.279865 17 C 2.834003 3.190307 2.921157 2.985163 2.634732 18 H 3.515329 4.056553 3.629371 3.278064 2.642980 19 C 2.945433 3.485612 3.766481 4.181567 3.781265 20 C 3.483940 2.944945 2.829440 3.782367 4.181718 21 O 4.336076 3.471852 3.370221 4.525307 5.164435 22 O 3.473103 4.338463 4.836300 5.164005 4.523706 23 O 3.345635 3.346673 3.708302 4.537476 4.536829 6 7 8 9 10 6 C 0.000000 7 H 3.801562 0.000000 8 H 3.294600 2.489092 0.000000 9 H 3.258323 2.592696 1.800444 0.000000 10 H 2.118076 4.214469 2.902344 2.261094 0.000000 11 H 2.154431 4.169643 2.291785 2.902343 1.800476 12 H 3.394783 2.515894 4.313462 3.810248 4.493397 13 H 2.172973 4.310750 4.935311 4.493616 3.810153 14 H 1.102250 4.882673 4.169480 4.214658 2.592807 15 C 2.921148 2.560420 2.888469 3.887186 4.277629 16 H 3.630296 2.503287 3.658915 4.437563 5.078066 17 C 2.170275 3.666172 3.403021 4.278135 3.887611 18 H 2.423472 4.406693 4.423990 5.078220 4.438462 19 C 2.828208 4.456437 3.327284 4.572313 3.968056 20 C 3.765337 2.954422 2.415714 3.967750 4.570671 21 O 4.835012 3.108480 2.692067 4.298167 5.338450 22 O 3.368880 5.597396 4.175956 5.340924 4.299249 23 O 3.706625 4.104962 2.758854 4.389314 4.388189 11 12 13 14 15 11 H 0.000000 12 H 4.935307 0.000000 13 H 4.313539 2.509394 0.000000 14 H 2.488943 4.310833 2.516154 0.000000 15 C 3.402268 3.267166 3.770019 3.665946 0.000000 16 H 4.423411 2.897441 3.893604 4.407699 1.092591 17 C 2.889525 3.769197 3.266257 2.560063 1.410120 18 H 3.660883 3.891180 2.895728 2.504326 2.234405 19 C 2.416749 5.088935 4.491133 2.951856 2.330084 20 C 3.324759 4.492904 5.089184 4.454532 1.488248 21 O 4.172335 5.119644 6.110366 5.595293 2.503358 22 O 2.694558 6.109633 5.116940 3.105283 3.538865 23 O 2.757069 5.410601 5.409593 4.101930 2.360453 16 17 18 19 20 16 H 0.000000 17 C 2.234480 0.000000 18 H 2.694085 1.092585 0.000000 19 C 3.345991 1.488189 2.248260 0.000000 20 C 2.248229 2.330062 3.346069 2.279555 0.000000 21 O 2.931728 3.538911 4.533250 3.406621 1.220543 22 O 4.533066 2.503224 2.931645 1.220487 3.406587 23 O 3.342216 2.360379 3.342271 1.409584 1.409648 21 22 23 21 O 0.000000 22 O 4.437400 0.000000 23 O 2.233925 2.233839 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 0.965359 -0.759569 1.439672 2 6 0 0.966532 0.762449 1.438134 3 6 0 1.371791 1.355237 0.132871 4 6 0 2.307207 0.696573 -0.664271 5 6 0 2.306164 -0.700193 -0.662832 6 6 0 1.369643 -1.355741 0.135635 7 1 0 1.214095 2.441123 0.028395 8 1 0 -0.043984 1.148401 1.743529 9 1 0 1.693703 1.132253 2.214466 10 1 0 1.692073 -1.128839 2.216693 11 1 0 -0.045722 -1.143382 1.745982 12 1 0 2.915874 1.251672 -1.392475 13 1 0 2.913949 -1.257720 -1.389922 14 1 0 1.209879 -2.441545 0.033360 15 6 0 -0.291885 0.704819 -1.099890 16 1 0 0.066307 1.346570 -1.908351 17 6 0 -0.292127 -0.705300 -1.099492 18 1 0 0.066265 -1.347515 -1.907489 19 6 0 -1.425401 -1.139631 -0.238242 20 6 0 -1.424886 1.139924 -0.238569 21 8 0 -1.885669 2.219009 0.097559 22 8 0 -1.886700 -2.218391 0.098014 23 8 0 -2.077234 0.000328 0.274141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201456 0.8807961 0.6753853 ********************************************************************** 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 -- -1.55557 -1.45669 -1.44459 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19014 -1.18109 -0.97163 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83228 -0.81029 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58331 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54277 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46965 -0.45537 -0.45530 -0.44547 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151521 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151496 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080681 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149035 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148902 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080741 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861920 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892516 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897107 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897095 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892510 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859927 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 H 0.859922 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861870 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205218 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829369 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205137 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829379 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677315 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677326 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263247 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263250 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264514 Mulliken charges: 1 1 C -0.151521 2 C -0.151496 3 C -0.080681 4 C -0.149035 5 C -0.148902 6 C -0.080741 7 H 0.138080 8 H 0.107484 9 H 0.102893 10 H 0.102905 11 H 0.107490 12 H 0.140073 13 H 0.140078 14 H 0.138130 15 C -0.205218 16 H 0.170631 17 C -0.205137 18 H 0.170621 19 C 0.322685 20 C 0.322674 21 O -0.263247 22 O -0.263250 23 O -0.264514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058874 2 C 0.058881 3 C 0.057400 4 C -0.008962 5 C -0.008824 6 C 0.057389 15 C -0.034587 17 C -0.034517 19 C 0.322685 20 C 0.322674 21 O -0.263247 22 O -0.263250 23 O -0.264514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2723 Y= -0.0015 Z= -1.7784 Tot= 5.5642 N-N= 4.705591672159D+02 E-N=-8.432694412299D+02 KE=-4.715055028901D+01 1|1| IMPERIAL COLLEGE-CHWS-150|FTS|RAM1|ZDO|C10H10O3|AO2013|30-Nov-201 5|0||# opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|C,-1.150930081,0.7847384737,-0.1867244532|C,-1. 1586915286,-0.7371926575,-0.2012255541|C,0.1684487251,-1.3413214612,0. 1038462964|C,1.3334393343,-0.6862997459,-0.2936720262|C,1.3405557086,0 .7103855399,-0.2804076778|C,0.1822240392,1.3695002481,0.1297127482|H,0 .1718877852,-2.4289744898,0.2825405995|H,-1.9357628436,-1.1249145645,0 .5123570907|H,-1.4628497313,-1.0954913614,-1.2246190004|H,-1.451211343 9,1.1654706257,-1.2031443654|H,-1.9241789139,1.1667379001,0.5340983066 |H,2.2659527879,-1.2458494078,-0.4555845266|H,2.2787398764,1.263397796 ,-0.4316926488|H,0.1965333947,2.4534109048,0.3294339101|C,0.3943568371 ,-0.7116541241,2.1685602746|H,1.2688407734,-1.3598902946,2.2624895939| C,0.4028622386,0.6983777171,2.1817860658|H,1.2852146018,1.3340307147,2 .2873437345|C,-0.9105643608,1.1359734004,2.7277969095|C,-0.9245232625, -1.1434358479,2.7061498779|O,-1.4544213808,-2.2212563073,2.9234914195| O,-1.4271077909,2.2158580552,2.9657456556|O,-1.6895313648,-0.001844203 8,3.0202168697||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD= 5.466e-009|RMSF=2.087e-005|Dipole=1.6528679,0.0035331,-1.4353772|PG=C0 1 [X(C10H10O3)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 2 minutes 23.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 13:27:19 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.150930081,0.7847384737,-0.1867244532 C,0,-1.1586915286,-0.7371926575,-0.2012255541 C,0,0.1684487251,-1.3413214612,0.1038462964 C,0,1.3334393343,-0.6862997459,-0.2936720262 C,0,1.3405557086,0.7103855399,-0.2804076778 C,0,0.1822240392,1.3695002481,0.1297127482 H,0,0.1718877852,-2.4289744898,0.2825405995 H,0,-1.9357628436,-1.1249145645,0.5123570907 H,0,-1.4628497313,-1.0954913614,-1.2246190004 H,0,-1.4512113439,1.1654706257,-1.2031443654 H,0,-1.9241789139,1.1667379001,0.5340983066 H,0,2.2659527879,-1.2458494078,-0.4555845266 H,0,2.2787398764,1.263397796,-0.4316926488 H,0,0.1965333947,2.4534109048,0.3294339101 C,0,0.3943568371,-0.7116541241,2.1685602746 H,0,1.2688407734,-1.3598902946,2.2624895939 C,0,0.4028622386,0.6983777171,2.1817860658 H,0,1.2852146018,1.3340307147,2.2873437345 C,0,-0.9105643608,1.1359734004,2.7277969095 C,0,-0.9245232625,-1.1434358479,2.7061498779 O,0,-1.4544213808,-2.2212563073,2.9234914195 O,0,-1.4271077909,2.2158580552,2.9657456556 O,0,-1.6895313648,-0.0018442038,3.0202168697 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.522 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4898 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1262 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.124 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4897 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.124 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1262 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1704 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3968 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0995 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3944 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0995 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.1023 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1703 calculate D2E/DX2 analytically ! ! R17 R(8,20) 2.4157 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4101 calculate D2E/DX2 analytically ! ! R20 R(15,20) 1.4882 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(19,23) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.2205 calculate D2E/DX2 analytically ! ! R26 R(20,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.521 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.1536 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.0252 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 107.3146 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 110.2429 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.2883 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.5161 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.0235 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 109.1582 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.2424 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 107.3182 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.2876 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.6974 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 115.8576 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 99.7812 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 120.4745 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 92.7488 calculate D2E/DX2 analytically ! ! A18 A(7,3,15) 97.5694 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.1176 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 120.7651 calculate D2E/DX2 analytically ! ! A21 A(5,4,12) 120.3952 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.1134 calculate D2E/DX2 analytically ! ! A23 A(4,5,13) 120.3963 calculate D2E/DX2 analytically ! ! A24 A(6,5,13) 120.7669 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.6938 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 115.855 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 99.8132 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 120.4861 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 92.7213 calculate D2E/DX2 analytically ! ! A30 A(14,6,17) 97.553 calculate D2E/DX2 analytically ! ! A31 A(2,8,20) 106.8448 calculate D2E/DX2 analytically ! ! A32 A(3,15,16) 89.5969 calculate D2E/DX2 analytically ! ! A33 A(3,15,17) 107.4366 calculate D2E/DX2 analytically ! ! A34 A(3,15,20) 99.6264 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 125.9891 calculate D2E/DX2 analytically ! ! A36 A(16,15,20) 120.4046 calculate D2E/DX2 analytically ! ! A37 A(17,15,20) 106.9817 calculate D2E/DX2 analytically ! ! A38 A(6,17,15) 107.4416 calculate D2E/DX2 analytically ! ! A39 A(6,17,18) 89.6301 calculate D2E/DX2 analytically ! ! A40 A(6,17,19) 99.5704 calculate D2E/DX2 analytically ! ! A41 A(15,17,18) 125.9819 calculate D2E/DX2 analytically ! ! A42 A(15,17,19) 106.9864 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 120.4128 calculate D2E/DX2 analytically ! ! A44 A(17,19,22) 134.848 calculate D2E/DX2 analytically ! ! A45 A(17,19,23) 109.0556 calculate D2E/DX2 analytically ! ! A46 A(22,19,23) 116.0962 calculate D2E/DX2 analytically ! ! A47 A(8,20,15) 92.3329 calculate D2E/DX2 analytically ! ! A48 A(8,20,21) 89.2404 calculate D2E/DX2 analytically ! ! A49 A(8,20,23) 88.2204 calculate D2E/DX2 analytically ! ! A50 A(15,20,21) 134.851 calculate D2E/DX2 analytically ! ! A51 A(15,20,23) 109.0538 calculate D2E/DX2 analytically ! ! A52 A(21,20,23) 116.0949 calculate D2E/DX2 analytically ! ! A53 A(19,23,20) 107.9135 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 124.067 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -119.6621 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 119.6535 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -116.2775 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -0.0066 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -124.0765 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -0.0075 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 116.2634 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 32.8799 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -169.4026 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,17) -65.9846 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,5) -87.8175 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,14) 69.8999 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,17) 173.3179 calculate D2E/DX2 analytically ! ! D16 D(11,1,6,5) 156.8362 calculate D2E/DX2 analytically ! ! D17 D(11,1,6,14) -45.4464 calculate D2E/DX2 analytically ! ! D18 D(11,1,6,17) 57.9716 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -32.8751 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) 169.4241 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) 66.0037 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -156.8251 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,7) 45.4741 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,15) -57.9464 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,4) 87.8276 calculate D2E/DX2 analytically ! ! D26 D(9,2,3,7) -69.8732 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,15) -173.2936 calculate D2E/DX2 analytically ! ! D28 D(1,2,8,20) -83.465 calculate D2E/DX2 analytically ! ! D29 D(3,2,8,20) 42.4813 calculate D2E/DX2 analytically ! ! D30 D(9,2,8,20) 158.4761 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) 34.3536 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,12) -155.3441 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,5) -168.9863 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,12) 1.316 calculate D2E/DX2 analytically ! ! D35 D(15,3,4,5) -68.5425 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,12) 101.7598 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,16) 170.6741 calculate D2E/DX2 analytically ! ! D38 D(2,3,15,17) -61.4655 calculate D2E/DX2 analytically ! ! D39 D(2,3,15,20) 49.8669 calculate D2E/DX2 analytically ! ! D40 D(4,3,15,16) -68.5565 calculate D2E/DX2 analytically ! ! D41 D(4,3,15,17) 59.3039 calculate D2E/DX2 analytically ! ! D42 D(4,3,15,20) 170.6363 calculate D2E/DX2 analytically ! ! D43 D(7,3,15,16) 52.6807 calculate D2E/DX2 analytically ! ! D44 D(7,3,15,17) -179.4589 calculate D2E/DX2 analytically ! ! D45 D(7,3,15,20) -68.1265 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 0.0048 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,13) 170.3359 calculate D2E/DX2 analytically ! ! D48 D(12,4,5,6) -170.3348 calculate D2E/DX2 analytically ! ! D49 D(12,4,5,13) -0.0037 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,1) -34.36 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,14) 168.9659 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,17) 68.5562 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 155.3463 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,14) -1.3279 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,17) -101.7375 calculate D2E/DX2 analytically ! ! D56 D(1,6,17,15) 61.3326 calculate D2E/DX2 analytically ! ! D57 D(1,6,17,18) -170.8006 calculate D2E/DX2 analytically ! ! D58 D(1,6,17,19) -49.9839 calculate D2E/DX2 analytically ! ! D59 D(5,6,17,15) -59.4318 calculate D2E/DX2 analytically ! ! D60 D(5,6,17,18) 68.435 calculate D2E/DX2 analytically ! ! D61 D(5,6,17,19) -170.7482 calculate D2E/DX2 analytically ! ! D62 D(14,6,17,15) 179.3265 calculate D2E/DX2 analytically ! ! D63 D(14,6,17,18) -52.8067 calculate D2E/DX2 analytically ! ! D64 D(14,6,17,19) 68.01 calculate D2E/DX2 analytically ! ! D65 D(2,8,20,15) -4.0845 calculate D2E/DX2 analytically ! ! D66 D(2,8,20,21) -138.9442 calculate D2E/DX2 analytically ! ! D67 D(2,8,20,23) 104.9186 calculate D2E/DX2 analytically ! ! D68 D(3,15,17,6) 0.0722 calculate D2E/DX2 analytically ! ! D69 D(3,15,17,18) -102.6221 calculate D2E/DX2 analytically ! ! D70 D(3,15,17,19) 106.2247 calculate D2E/DX2 analytically ! ! D71 D(16,15,17,6) 102.7219 calculate D2E/DX2 analytically ! ! D72 D(16,15,17,18) 0.0276 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,19) -151.1257 calculate D2E/DX2 analytically ! ! D74 D(20,15,17,6) -106.1393 calculate D2E/DX2 analytically ! ! D75 D(20,15,17,18) 151.1664 calculate D2E/DX2 analytically ! ! D76 D(20,15,17,19) 0.0131 calculate D2E/DX2 analytically ! ! D77 D(3,15,20,21) 69.0496 calculate D2E/DX2 analytically ! ! D78 D(3,15,20,23) -111.1224 calculate D2E/DX2 analytically ! ! D79 D(16,15,20,8) -117.4362 calculate D2E/DX2 analytically ! ! D80 D(16,15,20,21) -26.1863 calculate D2E/DX2 analytically ! ! D81 D(16,15,20,23) 153.6417 calculate D2E/DX2 analytically ! ! D82 D(17,15,20,8) 89.4896 calculate D2E/DX2 analytically ! ! D83 D(17,15,20,21) -179.2605 calculate D2E/DX2 analytically ! ! D84 D(17,15,20,23) 0.5675 calculate D2E/DX2 analytically ! ! D85 D(6,17,19,22) -69.0874 calculate D2E/DX2 analytically ! ! D86 D(6,17,19,23) 111.0848 calculate D2E/DX2 analytically ! ! D87 D(15,17,19,22) 179.2381 calculate D2E/DX2 analytically ! ! D88 D(15,17,19,23) -0.5897 calculate D2E/DX2 analytically ! ! D89 D(18,17,19,22) 26.1556 calculate D2E/DX2 analytically ! ! D90 D(18,17,19,23) -153.6722 calculate D2E/DX2 analytically ! ! D91 D(17,19,23,20) 0.9446 calculate D2E/DX2 analytically ! ! D92 D(22,19,23,20) -178.9195 calculate D2E/DX2 analytically ! ! D93 D(8,20,23,19) -92.7905 calculate D2E/DX2 analytically ! ! D94 D(15,20,23,19) -0.9364 calculate D2E/DX2 analytically ! ! D95 D(21,20,23,19) 178.9279 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150930 0.784738 -0.186724 2 6 0 -1.158692 -0.737193 -0.201226 3 6 0 0.168449 -1.341321 0.103846 4 6 0 1.333439 -0.686300 -0.293672 5 6 0 1.340556 0.710386 -0.280408 6 6 0 0.182224 1.369500 0.129713 7 1 0 0.171888 -2.428974 0.282541 8 1 0 -1.935763 -1.124915 0.512357 9 1 0 -1.462850 -1.095491 -1.224619 10 1 0 -1.451211 1.165471 -1.203144 11 1 0 -1.924179 1.166738 0.534098 12 1 0 2.265953 -1.245849 -0.455585 13 1 0 2.278740 1.263398 -0.431693 14 1 0 0.196533 2.453411 0.329434 15 6 0 0.394357 -0.711654 2.168560 16 1 0 1.268841 -1.359890 2.262490 17 6 0 0.402862 0.698378 2.181786 18 1 0 1.285215 1.334031 2.287344 19 6 0 -0.910564 1.135973 2.727797 20 6 0 -0.924523 -1.143436 2.706150 21 8 0 -1.454421 -2.221256 2.923491 22 8 0 -1.427108 2.215858 2.965746 23 8 0 -1.689531 -0.001844 3.020217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522020 0.000000 3 C 2.518992 1.489746 0.000000 4 C 2.889201 2.494364 1.394373 0.000000 5 C 2.494355 2.889289 2.393948 1.396766 0.000000 6 C 1.489758 2.519073 2.710980 2.393923 1.394404 7 H 3.506852 2.206036 1.102240 2.172128 3.396804 8 H 2.179783 1.123997 2.154395 3.395548 3.838107 9 H 2.170203 1.126155 2.118109 2.975455 3.465806 10 H 1.126160 2.170147 3.258148 3.465613 2.975317 11 H 1.124021 2.179822 3.294627 3.838102 3.395610 12 H 3.983800 3.471544 2.172925 1.099497 2.171152 13 H 3.471565 3.983894 3.394804 2.171166 1.099500 14 H 2.206025 3.506877 3.801536 3.396851 2.172287 15 C 3.189744 2.833460 2.170382 2.635357 2.985789 16 H 4.056276 3.514336 2.423004 2.644212 3.279865 17 C 2.834003 3.190307 2.921157 2.985163 2.634732 18 H 3.515329 4.056553 3.629371 3.278064 2.642980 19 C 2.945433 3.485612 3.766481 4.181567 3.781265 20 C 3.483940 2.944945 2.829440 3.782367 4.181718 21 O 4.336076 3.471852 3.370221 4.525307 5.164435 22 O 3.473103 4.338463 4.836300 5.164005 4.523706 23 O 3.345635 3.346673 3.708302 4.537476 4.536829 6 7 8 9 10 6 C 0.000000 7 H 3.801562 0.000000 8 H 3.294600 2.489092 0.000000 9 H 3.258323 2.592696 1.800444 0.000000 10 H 2.118076 4.214469 2.902344 2.261094 0.000000 11 H 2.154431 4.169643 2.291785 2.902343 1.800476 12 H 3.394783 2.515894 4.313462 3.810248 4.493397 13 H 2.172973 4.310750 4.935311 4.493616 3.810153 14 H 1.102250 4.882673 4.169480 4.214658 2.592807 15 C 2.921148 2.560420 2.888469 3.887186 4.277629 16 H 3.630296 2.503287 3.658915 4.437563 5.078066 17 C 2.170275 3.666172 3.403021 4.278135 3.887611 18 H 2.423472 4.406693 4.423990 5.078220 4.438462 19 C 2.828208 4.456437 3.327284 4.572313 3.968056 20 C 3.765337 2.954422 2.415714 3.967750 4.570671 21 O 4.835012 3.108480 2.692067 4.298167 5.338450 22 O 3.368880 5.597396 4.175956 5.340924 4.299249 23 O 3.706625 4.104962 2.758854 4.389314 4.388189 11 12 13 14 15 11 H 0.000000 12 H 4.935307 0.000000 13 H 4.313539 2.509394 0.000000 14 H 2.488943 4.310833 2.516154 0.000000 15 C 3.402268 3.267166 3.770019 3.665946 0.000000 16 H 4.423411 2.897441 3.893604 4.407699 1.092591 17 C 2.889525 3.769197 3.266257 2.560063 1.410120 18 H 3.660883 3.891180 2.895728 2.504326 2.234405 19 C 2.416749 5.088935 4.491133 2.951856 2.330084 20 C 3.324759 4.492904 5.089184 4.454532 1.488248 21 O 4.172335 5.119644 6.110366 5.595293 2.503358 22 O 2.694558 6.109633 5.116940 3.105283 3.538865 23 O 2.757069 5.410601 5.409593 4.101930 2.360453 16 17 18 19 20 16 H 0.000000 17 C 2.234480 0.000000 18 H 2.694085 1.092585 0.000000 19 C 3.345991 1.488189 2.248260 0.000000 20 C 2.248229 2.330062 3.346069 2.279555 0.000000 21 O 2.931728 3.538911 4.533250 3.406621 1.220543 22 O 4.533066 2.503224 2.931645 1.220487 3.406587 23 O 3.342216 2.360379 3.342271 1.409584 1.409648 21 22 23 21 O 0.000000 22 O 4.437400 0.000000 23 O 2.233925 2.233839 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 0.965359 -0.759569 1.439672 2 6 0 0.966532 0.762449 1.438134 3 6 0 1.371791 1.355237 0.132871 4 6 0 2.307207 0.696573 -0.664271 5 6 0 2.306164 -0.700193 -0.662832 6 6 0 1.369643 -1.355741 0.135635 7 1 0 1.214095 2.441123 0.028395 8 1 0 -0.043984 1.148401 1.743529 9 1 0 1.693703 1.132253 2.214466 10 1 0 1.692073 -1.128839 2.216693 11 1 0 -0.045722 -1.143382 1.745982 12 1 0 2.915874 1.251672 -1.392475 13 1 0 2.913949 -1.257720 -1.389922 14 1 0 1.209879 -2.441545 0.033360 15 6 0 -0.291885 0.704819 -1.099890 16 1 0 0.066307 1.346570 -1.908351 17 6 0 -0.292127 -0.705300 -1.099492 18 1 0 0.066265 -1.347515 -1.907489 19 6 0 -1.425401 -1.139631 -0.238242 20 6 0 -1.424886 1.139924 -0.238569 21 8 0 -1.885669 2.219009 0.097559 22 8 0 -1.886700 -2.218391 0.098014 23 8 0 -2.077234 0.000328 0.274141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201456 0.8807961 0.6753853 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 470.5591672159 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\ao2013\transitionstrucutres\dielalder_endo\AM1_QS2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197615094E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-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=1.44D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.78D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.48D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.49D-09 Max=1.02D-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 -- -1.55557 -1.45669 -1.44459 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19014 -1.18109 -0.97163 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83228 -0.81029 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58331 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54277 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46965 -0.45537 -0.45530 -0.44547 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151521 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151496 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080681 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149035 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148902 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080741 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861920 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892516 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897107 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897095 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892510 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859927 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 H 0.859922 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861870 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205218 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829369 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205137 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829379 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677315 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677326 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263247 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263250 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264514 Mulliken charges: 1 1 C -0.151521 2 C -0.151496 3 C -0.080681 4 C -0.149035 5 C -0.148902 6 C -0.080741 7 H 0.138080 8 H 0.107484 9 H 0.102893 10 H 0.102905 11 H 0.107490 12 H 0.140073 13 H 0.140078 14 H 0.138130 15 C -0.205218 16 H 0.170631 17 C -0.205137 18 H 0.170621 19 C 0.322685 20 C 0.322674 21 O -0.263247 22 O -0.263250 23 O -0.264514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058874 2 C 0.058881 3 C 0.057400 4 C -0.008962 5 C -0.008824 6 C 0.057389 15 C -0.034587 17 C -0.034517 19 C 0.322685 20 C 0.322674 21 O -0.263247 22 O -0.263250 23 O -0.264514 APT charges: 1 1 C -0.063214 2 C -0.063153 3 C -0.119207 4 C -0.157280 5 C -0.156914 6 C -0.119520 7 H 0.098320 8 H 0.057104 9 H 0.058140 10 H 0.058146 11 H 0.057104 12 H 0.140639 13 H 0.140651 14 H 0.098382 15 C -0.136245 16 H 0.094456 17 C -0.135949 18 H 0.094437 19 C 1.155047 20 C 1.155010 21 O -0.718158 22 O -0.718193 23 O -0.819622 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052036 2 C 0.052092 3 C -0.020887 4 C -0.016641 5 C -0.016263 6 C -0.021138 15 C -0.041789 17 C -0.041512 19 C 1.155047 20 C 1.155010 21 O -0.718158 22 O -0.718193 23 O -0.819622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2723 Y= -0.0015 Z= -1.7784 Tot= 5.5642 N-N= 4.705591672159D+02 E-N=-8.432694412329D+02 KE=-4.715055029060D+01 Exact polarizability: 112.814 0.001 122.734 -7.071 -0.016 70.260 Approx polarizability: 87.618 0.002 117.860 -8.108 -0.024 51.671 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 --- -812.3173 -3.1387 -1.2487 -0.7676 -0.0046 0.5056 Low frequencies --- 1.1397 60.7579 123.8153 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3339535 16.5405309 8.9872197 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 -- -812.3173 60.7579 123.8153 Red. masses -- 7.0434 4.4894 7.1624 Frc consts -- 2.7383 0.0098 0.0647 IR Inten -- 96.8324 0.5527 0.0418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 2 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 3 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 4 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 5 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 6 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 7 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 8 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 9 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 10 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 11 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 12 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 13 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 14 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 15 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 16 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 17 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 18 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 19 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 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 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 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.1784 167.4360 218.8527 Red. masses -- 8.3727 14.3763 4.4305 Frc consts -- 0.0956 0.2375 0.1250 IR Inten -- 4.1582 0.3610 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 2 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.09 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 4 6 0.10 0.00 -0.05 -0.05 0.00 0.03 0.08 0.09 0.07 5 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.06 6 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 7 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 8 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 9 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 10 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 11 1 0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 0.20 -0.16 12 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 13 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 14 1 0.18 -0.01 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 15 6 0.02 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 16 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 17 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 18 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 19 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 -0.30 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 22 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 23 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 7 8 9 A A A Frequencies -- 234.7764 257.7169 359.4488 Red. masses -- 3.8326 1.9116 3.0037 Frc consts -- 0.1245 0.0748 0.2287 IR Inten -- 3.3464 0.1320 2.8165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 2 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 3 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 4 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 5 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 6 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 7 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 8 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.28 0.20 0.00 0.24 9 1 -0.23 -0.01 -0.05 -0.41 0.21 0.14 0.33 0.01 -0.12 10 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 11 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 12 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 13 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 0.00 0.24 14 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 15 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 16 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 17 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.14 18 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 19 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 20 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.05 21 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 22 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 23 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6140 446.5686 500.8397 Red. masses -- 11.0243 7.0462 2.1243 Frc consts -- 0.9911 0.8279 0.3140 IR Inten -- 19.5803 0.0296 0.0479 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 2 6 0.03 0.00 -0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 3 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 4 6 0.06 0.00 0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 5 6 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 6 6 -0.04 0.01 -0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 7 1 -0.12 -0.03 -0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 8 1 0.06 0.01 0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 9 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 10 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 11 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 12 1 0.15 0.00 0.14 -0.14 -0.04 -0.18 0.42 0.06 0.40 13 1 0.15 0.00 0.14 0.14 -0.04 0.18 -0.42 0.06 -0.40 14 1 -0.12 0.03 -0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 15 6 -0.16 -0.02 0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 16 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 17 6 -0.16 0.02 0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 18 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 19 6 -0.13 0.01 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 0.31 0.28 -0.25 -0.03 -0.01 0.15 -0.02 -0.01 0.03 22 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 23 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 554.9371 581.9356 601.5161 Red. masses -- 6.2296 5.5741 5.5638 Frc consts -- 1.1303 1.1122 1.1861 IR Inten -- 17.4705 0.4715 1.3412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.05 0.05 0.21 -0.21 0.05 -0.03 -0.18 2 6 0.02 -0.05 -0.05 -0.05 0.21 0.21 0.05 0.03 -0.18 3 6 0.01 0.00 -0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 4 6 0.05 0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 5 6 -0.05 0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 6 6 -0.01 0.00 0.03 0.10 -0.07 -0.12 -0.04 -0.31 -0.04 7 1 0.01 0.01 0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 8 1 0.03 -0.02 -0.04 -0.02 0.19 0.32 0.12 -0.02 0.08 9 1 0.05 -0.05 -0.07 0.01 0.14 0.19 0.22 -0.13 -0.24 10 1 -0.05 -0.05 0.07 -0.01 0.14 -0.19 0.22 0.13 -0.24 11 1 -0.03 -0.02 0.04 0.02 0.19 -0.32 0.12 0.02 0.08 12 1 0.15 0.00 0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 13 1 -0.15 0.00 -0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 14 1 -0.01 0.01 -0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 15 6 -0.19 0.14 0.01 -0.06 0.01 -0.02 0.04 -0.01 0.04 16 1 -0.35 0.34 0.10 -0.04 0.03 0.00 0.03 0.00 0.04 17 6 0.19 0.14 -0.01 0.05 0.01 0.02 0.04 0.01 0.04 18 1 0.35 0.34 -0.10 0.04 0.03 0.00 0.03 0.00 0.04 19 6 0.23 -0.13 -0.06 0.07 -0.01 0.03 0.09 0.00 0.09 20 6 -0.23 -0.13 0.06 -0.07 -0.01 -0.03 0.09 0.00 0.09 21 8 0.18 0.10 -0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 22 8 -0.18 0.10 0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 23 8 0.00 -0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 16 17 18 A A A Frequencies -- 674.2342 698.1182 734.5584 Red. masses -- 6.7845 12.1776 6.0696 Frc consts -- 1.8172 3.4968 1.9296 IR Inten -- 9.2656 0.8757 4.8236 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 2 6 0.06 0.01 -0.04 0.00 0.00 0.01 0.01 0.00 -0.01 3 6 0.02 0.13 0.02 0.01 -0.02 0.00 -0.04 0.00 -0.02 4 6 -0.05 -0.01 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 5 6 -0.05 0.01 0.03 0.01 0.00 0.00 0.01 0.00 0.01 6 6 0.02 -0.13 0.02 0.01 0.02 0.00 0.04 0.00 0.02 7 1 0.23 0.17 0.13 0.01 -0.02 -0.01 0.12 0.04 0.10 8 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 0.01 -0.01 9 1 -0.05 0.02 0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 10 1 -0.05 -0.02 0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 11 1 -0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 0.01 12 1 0.07 -0.06 0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 13 1 0.06 0.06 0.07 0.02 -0.01 0.01 0.03 0.00 0.03 14 1 0.23 -0.17 0.13 0.01 0.02 -0.01 -0.12 0.04 -0.10 15 6 0.05 0.03 0.09 -0.11 0.03 0.05 0.23 0.20 0.07 16 1 0.29 -0.08 0.12 0.01 -0.25 -0.13 0.42 0.22 0.16 17 6 0.05 -0.03 0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 18 1 0.29 0.08 0.12 0.01 0.25 -0.13 -0.42 0.22 -0.16 19 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 0.05 0.39 0.05 -0.09 -0.06 -0.30 21 8 0.05 0.05 0.08 -0.13 0.38 0.07 0.09 -0.11 0.02 22 8 0.05 -0.05 0.08 -0.13 -0.37 0.07 -0.09 -0.11 -0.02 23 8 0.13 0.00 0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 771.5393 802.3745 819.7636 Red. masses -- 5.8266 1.1454 1.2142 Frc consts -- 2.0435 0.4345 0.4807 IR Inten -- 7.5697 72.0744 0.3930 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 2 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 3 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 4 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 5 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 6 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 7 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 8 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 9 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 10 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 11 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 12 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.02 0.05 13 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.02 0.05 14 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 15 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 16 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 17 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 18 1 0.23 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 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 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 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 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 877.5848 892.0201 971.1263 Red. masses -- 1.5089 1.1532 1.4863 Frc consts -- 0.6847 0.5406 0.8258 IR Inten -- 1.2834 13.6338 1.0198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 0.02 -0.02 0.07 2 6 0.03 0.02 0.06 -0.02 0.01 0.00 -0.02 -0.02 -0.07 3 6 0.03 -0.08 0.01 0.01 0.02 0.01 0.01 0.05 0.01 4 6 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 -0.03 0.09 5 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 -0.03 -0.09 6 6 -0.03 -0.08 -0.01 0.01 -0.02 0.01 -0.01 0.05 -0.01 7 1 -0.51 -0.18 -0.28 0.24 0.06 0.09 -0.18 0.01 -0.15 8 1 -0.03 0.03 -0.11 0.04 0.08 0.07 0.02 -0.02 0.05 9 1 -0.14 0.03 0.19 0.06 -0.09 -0.02 0.11 0.00 -0.18 10 1 0.14 0.03 -0.19 0.06 0.08 -0.02 -0.11 0.00 0.18 11 1 0.03 0.03 0.11 0.03 -0.08 0.07 -0.02 -0.02 -0.05 12 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 -0.25 -0.03 -0.13 13 1 0.05 0.01 0.15 -0.29 0.06 -0.28 0.25 -0.03 0.13 14 1 0.51 -0.18 0.28 0.24 -0.06 0.09 0.18 0.01 0.15 15 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 -0.01 -0.02 16 1 0.02 0.07 0.02 -0.38 -0.09 -0.28 0.41 0.16 0.32 17 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 -0.01 0.02 18 1 -0.02 0.07 -0.02 -0.38 0.09 -0.28 -0.41 0.16 -0.32 19 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 0.00 21 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.8075 984.9000 996.8722 Red. masses -- 1.3220 1.4599 2.0528 Frc consts -- 0.7432 0.8344 1.2019 IR Inten -- 0.0549 2.7343 0.1070 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 2 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 3 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 4 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 5 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 6 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 7 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 8 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 9 1 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 10 1 -0.03 -0.15 -0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 11 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 12 1 -0.20 0.00 -0.13 0.41 0.04 0.39 0.02 -0.11 0.11 13 1 -0.20 0.00 -0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 14 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 15 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 16 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 17 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 18 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 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 0.01 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 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1392 1063.9395 1069.0172 Red. masses -- 1.6381 2.0724 2.1176 Frc consts -- 1.0827 1.3822 1.4258 IR Inten -- 0.0585 1.9100 18.9782 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 2 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 3 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 4 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 5 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 6 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 7 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 8 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.13 9 1 0.21 -0.05 -0.24 0.04 -0.18 -0.08 -0.03 0.04 0.02 10 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 11 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.13 12 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 13 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 14 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 15 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 16 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 17 6 0.00 0.00 -0.04 -0.01 0.01 0.04 0.08 -0.03 -0.08 18 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 19 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 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 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 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 31 32 33 A A A Frequencies -- 1095.9829 1099.5478 1101.8559 Red. masses -- 1.1751 5.1043 1.6993 Frc consts -- 0.8317 3.6359 1.2155 IR Inten -- 3.1965 2.8692 9.3653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 2 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 3 6 0.01 0.01 0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 4 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 6 6 0.01 -0.01 0.02 0.01 -0.02 0.02 0.06 0.08 0.08 7 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 0.15 0.11 -0.02 8 1 0.02 0.03 -0.03 0.01 0.01 -0.01 -0.07 -0.26 0.12 9 1 -0.01 -0.11 0.05 0.00 -0.10 0.04 -0.12 -0.17 0.27 10 1 -0.01 0.11 0.04 0.00 0.10 0.04 0.12 -0.17 -0.27 11 1 0.02 -0.03 -0.03 0.01 0.00 0.00 0.07 -0.26 -0.12 12 1 0.01 0.00 0.01 0.01 0.03 0.02 0.15 -0.36 -0.20 13 1 0.01 0.00 0.01 0.02 -0.02 0.01 -0.15 -0.36 0.20 14 1 -0.13 0.01 0.04 -0.15 0.00 0.09 -0.15 0.11 0.02 15 6 0.05 0.03 -0.03 0.23 0.01 -0.19 -0.03 -0.02 -0.01 16 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 0.12 0.09 0.14 17 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 0.04 -0.02 0.01 18 1 -0.32 -0.56 0.22 0.37 0.23 -0.33 -0.11 0.09 -0.14 19 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 20 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 21 8 -0.01 0.03 0.01 -0.06 0.13 0.04 0.00 -0.01 0.00 22 8 -0.01 -0.03 0.01 -0.06 -0.13 0.04 0.00 -0.01 0.00 23 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 0.03 0.00 34 35 36 A A A Frequencies -- 1160.6322 1167.5046 1182.3777 Red. masses -- 1.1603 1.1564 1.2251 Frc consts -- 0.9209 0.9287 1.0091 IR Inten -- 1.3453 3.2211 0.6748 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 2 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 3 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 4 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 5 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 6 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 7 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.06 -0.38 8 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 9 1 -0.09 -0.39 0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 10 1 -0.09 0.38 0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 11 1 0.09 -0.35 -0.29 0.07 -0.41 -0.08 -0.02 0.08 -0.01 12 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 13 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 14 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 15 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 16 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 19 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 0.00 0.00 0.00 0.01 0.00 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 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1198.7494 1203.1092 1208.3410 Red. masses -- 1.4699 1.5010 2.0427 Frc consts -- 1.2445 1.2801 1.7572 IR Inten -- 90.8676 0.8597 163.9635 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 2 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -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 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 5 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 6 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 7 1 -0.31 0.01 0.47 -0.11 0.10 0.21 0.25 -0.02 -0.42 8 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 9 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 10 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 11 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 12 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 13 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.25 -0.09 14 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.42 15 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 16 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 17 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 18 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 19 6 0.05 -0.06 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 20 6 -0.05 -0.06 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 21 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 22 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 40 41 42 A A A Frequencies -- 1242.7812 1303.9515 1335.8988 Red. masses -- 1.1071 2.6339 1.3207 Frc consts -- 1.0075 2.6386 1.3887 IR Inten -- 3.2014 0.0543 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 2 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 3 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 4 6 -0.02 0.01 0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 5 6 -0.02 -0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 6 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 7 1 -0.12 -0.01 0.23 0.03 0.00 0.00 -0.20 0.02 0.31 8 1 0.06 0.40 -0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 9 1 0.07 0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 10 1 0.07 -0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 11 1 0.06 -0.40 -0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 12 1 -0.03 0.04 0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 13 1 -0.03 -0.04 0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 14 1 -0.12 0.01 0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 15 6 0.01 -0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 16 1 -0.05 0.00 -0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 17 6 0.01 0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 18 1 -0.05 0.00 -0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 19 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 0.02 -0.05 -0.02 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 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5644 1401.5166 1409.5449 Red. masses -- 8.1492 1.1166 3.4993 Frc consts -- 9.2976 1.2922 4.0962 IR Inten -- 220.4749 5.3812 1.5426 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 -0.03 0.29 0.12 2 6 0.00 0.02 0.01 0.01 -0.06 -0.03 -0.03 -0.29 0.12 3 6 -0.01 0.00 0.01 0.00 0.02 -0.02 -0.01 0.09 -0.04 4 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 -0.01 5 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 -0.01 6 6 -0.01 0.00 0.01 0.00 0.02 0.02 -0.01 -0.09 -0.04 7 1 -0.01 0.01 0.02 0.00 0.02 -0.01 0.14 0.07 -0.35 8 1 -0.06 -0.04 -0.12 0.23 0.24 0.39 0.05 0.27 -0.28 9 1 0.10 -0.08 -0.05 -0.35 0.25 0.19 0.08 0.18 -0.19 10 1 0.11 0.08 -0.05 0.35 0.25 -0.19 0.08 -0.18 -0.19 11 1 -0.06 0.04 -0.13 -0.23 0.24 -0.40 0.05 -0.27 -0.27 12 1 0.00 0.00 -0.02 -0.03 0.06 0.02 -0.04 0.11 -0.01 13 1 0.00 0.00 -0.02 0.03 0.06 -0.02 -0.04 -0.11 -0.01 14 1 -0.01 -0.01 0.02 0.00 0.02 0.01 0.14 -0.07 -0.35 15 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 0.25 0.20 0.00 0.01 0.00 0.01 0.01 0.02 17 6 -0.12 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.25 0.20 0.00 0.01 0.00 0.01 -0.01 0.02 19 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.03 0.01 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 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1822 1442.4089 1470.7023 Red. masses -- 1.1218 2.2881 6.0522 Frc consts -- 1.3237 2.8048 7.7129 IR Inten -- 3.2119 2.8786 95.5587 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 2 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 3 6 0.00 -0.01 0.00 -0.02 -0.07 0.08 -0.02 0.06 0.18 4 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 5 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 6 6 0.00 0.01 0.00 0.02 -0.08 -0.08 -0.02 -0.06 0.18 7 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 -0.13 0.01 -0.11 8 1 0.23 0.24 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 9 1 -0.35 0.26 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 10 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 11 1 0.23 -0.23 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 12 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 13 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 14 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 16 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 18 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 19 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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.1407 1665.6627 1691.7383 Red. masses -- 4.5789 9.5861 8.3911 Frc consts -- 6.4326 15.6699 14.1492 IR Inten -- 1.9095 14.3336 17.1340 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 0.01 0.08 2 6 0.03 0.03 -0.08 0.00 0.02 0.03 0.03 0.01 -0.08 3 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 -0.26 0.13 0.31 4 6 0.09 0.23 -0.08 -0.14 0.44 0.12 0.25 -0.19 -0.23 5 6 0.09 -0.24 -0.08 -0.14 -0.44 0.12 -0.25 -0.19 0.23 6 6 -0.17 -0.01 0.22 0.11 0.12 -0.17 0.26 0.13 -0.31 7 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 0.04 0.15 -0.13 8 1 0.03 0.12 -0.13 0.01 -0.08 0.11 -0.01 0.05 -0.15 9 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 0.03 0.01 -0.04 10 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 -0.03 0.01 0.04 11 1 0.03 -0.12 -0.13 0.01 0.08 0.11 0.01 0.05 0.15 12 1 0.26 -0.16 -0.23 0.08 0.02 0.00 -0.02 0.31 -0.03 13 1 0.26 0.15 -0.23 0.08 -0.02 0.00 0.02 0.31 0.03 14 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 -0.04 0.15 0.13 15 6 0.01 -0.07 0.00 0.01 0.33 0.03 -0.01 -0.01 -0.01 16 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 -0.01 0.00 0.00 17 6 0.01 0.07 0.00 0.01 -0.33 0.03 0.01 0.00 0.01 18 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 0.01 0.00 0.00 19 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 -0.01 -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 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.7372 2176.1174 2980.8047 Red. masses -- 13.1567 12.8711 1.0869 Frc consts -- 34.1439 35.9113 5.6901 IR Inten -- 632.3030 202.3711 0.0433 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 0.06 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 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 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 9 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 0.18 0.38 10 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 0.18 -0.38 11 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 15 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 16 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 19 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 0.15 -0.34 -0.11 -0.13 0.31 0.10 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 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4846 3072.0014 3073.2415 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8141 5.8265 5.8522 IR Inten -- 17.0984 11.6931 4.7190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 2 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.38 -0.16 -0.14 0.48 -0.17 -0.13 0.52 -0.18 -0.14 9 1 0.34 0.19 0.39 -0.28 -0.13 -0.28 -0.32 -0.14 -0.32 10 1 0.34 -0.19 0.39 -0.31 0.14 -0.31 0.29 -0.13 0.29 11 1 0.38 0.16 -0.14 0.53 0.19 -0.14 -0.47 -0.17 0.13 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 -- 3165.2320 3166.3998 3186.5868 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3685 6.3682 6.4455 IR Inten -- 57.5598 4.7518 32.5965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.03 -0.04 5 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 6 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 7 1 -0.10 0.66 -0.07 -0.11 0.70 -0.07 0.02 -0.11 0.01 8 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 -0.05 0.07 -0.08 -0.08 0.10 -0.39 -0.35 0.46 13 1 0.06 -0.06 -0.07 -0.08 0.07 0.09 0.39 -0.35 -0.46 14 1 0.11 0.71 0.07 -0.10 -0.66 -0.06 -0.02 -0.11 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 19 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 -- 3196.7883 3224.4246 3230.5193 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5408 6.6194 6.6844 IR Inten -- 59.2127 46.3380 82.8025 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.14 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 13 1 0.38 -0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 0.01 14 1 -0.02 -0.14 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 16 1 -0.01 -0.02 0.02 -0.24 -0.42 0.52 -0.23 -0.41 0.52 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 18 1 -0.01 0.02 0.02 0.24 -0.41 -0.52 -0.24 0.42 0.52 19 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 -- 1479.119602048.988592672.16554 X 1.00000 0.00003 -0.00255 Y -0.00003 1.00000 0.00003 Z 0.00255 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04227 0.03241 Rotational constants (GHZ): 1.22015 0.88080 0.67539 1 imaginary frequencies ignored. Zero-point vibrational energy 486508.8 (Joules/Mol) 116.27839 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.42 178.14 200.25 240.90 314.88 (Kelvin) 337.79 370.80 517.17 562.01 642.51 720.60 798.43 837.27 865.45 970.07 1004.44 1056.86 1110.07 1154.44 1179.46 1262.65 1283.42 1397.23 1405.41 1417.05 1434.28 1523.86 1530.77 1538.08 1576.87 1582.00 1585.32 1669.89 1679.78 1701.18 1724.73 1731.00 1738.53 1788.08 1876.09 1922.06 2002.15 2016.47 2028.02 2036.13 2075.30 2116.01 2221.67 2396.51 2434.03 3019.61 3130.94 4288.71 4321.34 4419.92 4421.70 4554.06 4555.74 4584.78 4599.46 4639.22 4647.99 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195303 Thermal correction to Enthalpy= 0.196247 Thermal correction to Gibbs Free Energy= 0.149536 Sum of electronic and zero-point Energies= 0.134882 Sum of electronic and thermal Energies= 0.144883 Sum of electronic and thermal Enthalpies= 0.145827 Sum of electronic and thermal Free Energies= 0.099116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.312 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.777 33.280 26.402 Vibration 1 0.597 1.973 4.432 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.883 2.464 Vibration 5 0.647 1.812 1.969 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165357D-68 -68.781577 -158.375433 Total V=0 0.282472D+17 16.450975 37.879770 Vib (Bot) 0.173803D-82 -82.759942 -190.561809 Vib (Bot) 1 0.339848D+01 0.531285 1.223329 Vib (Bot) 2 0.164902D+01 0.217227 0.500183 Vib (Bot) 3 0.146130D+01 0.164738 0.379323 Vib (Bot) 4 0.120460D+01 0.080843 0.186148 Vib (Bot) 5 0.904255D+00 -0.043709 -0.100644 Vib (Bot) 6 0.837151D+00 -0.077196 -0.177751 Vib (Bot) 7 0.754506D+00 -0.122337 -0.281692 Vib (Bot) 8 0.510108D+00 -0.292337 -0.673132 Vib (Bot) 9 0.459411D+00 -0.337799 -0.777811 Vib (Bot) 10 0.385078D+00 -0.414451 -0.954308 Vib (Bot) 11 0.327911D+00 -0.484245 -1.115014 Vib (Bot) 12 0.281452D+00 -0.550596 -1.267795 Vib (Bot) 13 0.261346D+00 -0.582784 -1.341909 Vib (Bot) 14 0.247852D+00 -0.605808 -1.394924 Vib (V=0) 0.296900D+03 2.472610 5.693395 Vib (V=0) 1 0.393507D+01 0.594952 1.369927 Vib (V=0) 2 0.222316D+01 0.346971 0.798929 Vib (V=0) 3 0.204447D+01 0.310580 0.715138 Vib (V=0) 4 0.180425D+01 0.256296 0.590144 Vib (V=0) 5 0.153328D+01 0.185623 0.427412 Vib (V=0) 6 0.147510D+01 0.168822 0.388726 Vib (V=0) 7 0.140514D+01 0.147720 0.340137 Vib (V=0) 8 0.121429D+01 0.084323 0.194160 Vib (V=0) 9 0.117901D+01 0.071518 0.164677 Vib (V=0) 10 0.113110D+01 0.053500 0.123189 Vib (V=0) 11 0.109793D+01 0.040576 0.093430 Vib (V=0) 12 0.107377D+01 0.030912 0.071178 Vib (V=0) 13 0.106418D+01 0.027016 0.062207 Vib (V=0) 14 0.105806D+01 0.024510 0.056437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101871D+07 6.008050 13.834045 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008663 0.000039449 -0.000000542 2 6 0.000003096 -0.000025414 0.000000163 3 6 -0.000000547 -0.000006616 -0.000010245 4 6 0.000013788 0.000015755 0.000005284 5 6 -0.000005475 -0.000004143 0.000019964 6 6 0.000025527 -0.000008856 -0.000006622 7 1 -0.000005353 -0.000004713 0.000015410 8 1 -0.000019675 -0.000011683 -0.000000323 9 1 -0.000001777 -0.000003412 -0.000006315 10 1 -0.000003565 0.000009789 -0.000003101 11 1 -0.000000367 0.000000835 0.000002751 12 1 -0.000005130 0.000005464 -0.000007739 13 1 -0.000009651 -0.000005167 -0.000009364 14 1 0.000006416 0.000000289 -0.000003362 15 6 -0.000019778 -0.000017035 0.000002413 16 1 -0.000002467 0.000014599 0.000010210 17 6 -0.000006028 -0.000007903 0.000002489 18 1 -0.000004723 -0.000004295 0.000011818 19 6 0.000043468 -0.000041778 -0.000023421 20 6 0.000006020 -0.000024296 -0.000002985 21 8 0.000016428 0.000013748 -0.000008824 22 8 -0.000043830 0.000113928 0.000011997 23 8 0.000022284 -0.000048544 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113928 RMS 0.000020866 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121693 RMS 0.000012493 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 --- -0.06622 0.00141 0.00346 0.00696 0.00729 Eigenvalues --- 0.01005 0.01154 0.01196 0.01651 0.01682 Eigenvalues --- 0.01896 0.02137 0.02288 0.02469 0.02586 Eigenvalues --- 0.02815 0.03208 0.03408 0.03497 0.03628 Eigenvalues --- 0.03746 0.03779 0.04259 0.04611 0.04938 Eigenvalues --- 0.04992 0.05801 0.06148 0.06511 0.07865 Eigenvalues --- 0.08426 0.08693 0.09905 0.11046 0.11051 Eigenvalues --- 0.11949 0.12481 0.15234 0.16156 0.22340 Eigenvalues --- 0.27574 0.29708 0.30682 0.31471 0.31729 Eigenvalues --- 0.33676 0.34425 0.35188 0.35459 0.36306 Eigenvalues --- 0.36877 0.37176 0.37467 0.37935 0.39054 Eigenvalues --- 0.39720 0.40734 0.49862 0.53006 0.59651 Eigenvalues --- 0.67342 1.17344 1.18340 Eigenvectors required to have negative eigenvalues: R16 R10 R19 D75 R13 1 -0.57074 -0.53607 0.14696 -0.14089 0.12995 R11 R8 D73 D50 D19 1 -0.12885 0.12864 0.12465 -0.11934 -0.11874 Angle between quadratic step and forces= 80.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068202 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87620 0.00004 0.00000 0.00011 0.00011 2.87632 R2 2.81523 0.00001 0.00000 0.00001 0.00001 2.81524 R3 2.12813 0.00001 0.00000 0.00001 0.00001 2.12815 R4 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R5 2.81521 0.00001 0.00000 0.00003 0.00003 2.81524 R6 2.12405 0.00001 0.00000 0.00004 0.00004 2.12409 R7 2.12812 0.00001 0.00000 0.00002 0.00002 2.12815 R8 2.63498 0.00001 0.00000 0.00001 0.00001 2.63499 R9 2.08293 0.00001 0.00000 0.00002 0.00002 2.08295 R10 4.10143 0.00000 0.00000 0.00003 0.00002 4.10145 R11 2.63951 -0.00001 0.00000 -0.00001 -0.00001 2.63950 R12 2.07775 -0.00001 0.00000 -0.00002 -0.00002 2.07773 R13 2.63504 -0.00002 0.00000 -0.00005 -0.00005 2.63499 R14 2.07775 -0.00001 0.00000 -0.00002 -0.00002 2.07773 R15 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R16 4.10122 0.00000 0.00000 0.00023 0.00023 4.10145 R17 4.56504 0.00000 0.00000 0.00099 0.00099 4.56603 R18 2.06470 -0.00001 0.00000 -0.00002 -0.00002 2.06467 R19 2.66474 0.00001 0.00000 -0.00002 -0.00002 2.66472 R20 2.81238 -0.00003 0.00000 -0.00011 -0.00011 2.81227 R21 2.06469 -0.00001 0.00000 -0.00001 -0.00001 2.06467 R22 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R23 2.30639 0.00012 0.00000 0.00009 0.00009 2.30648 R24 2.66373 0.00004 0.00000 0.00009 0.00009 2.66382 R25 2.30649 -0.00002 0.00000 -0.00002 -0.00002 2.30648 R26 2.66385 -0.00001 0.00000 -0.00003 -0.00003 2.66382 A1 1.98132 -0.00001 0.00000 -0.00006 -0.00006 1.98125 A2 1.90509 0.00001 0.00000 0.00005 0.00005 1.90514 A3 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A4 1.87299 0.00000 0.00000 0.00000 0.00000 1.87300 A5 1.92410 0.00000 0.00000 0.00005 0.00005 1.92416 A6 1.85508 0.00000 0.00000 -0.00005 -0.00005 1.85503 A7 1.98123 -0.00001 0.00000 0.00002 0.00002 1.98125 A8 1.92027 0.00001 0.00000 0.00003 0.00003 1.92031 A9 1.90517 0.00000 0.00000 -0.00003 -0.00003 1.90514 A10 1.92409 0.00000 0.00000 0.00006 0.00006 1.92416 A11 1.87306 0.00000 0.00000 -0.00006 -0.00006 1.87300 A12 1.85507 0.00000 0.00000 -0.00004 -0.00004 1.85503 A13 2.08911 0.00000 0.00000 -0.00005 -0.00005 2.08907 A14 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A15 1.74151 0.00000 0.00000 0.00032 0.00032 1.74184 A16 2.10268 0.00000 0.00000 0.00014 0.00014 2.10281 A17 1.61877 0.00000 0.00000 -0.00025 -0.00025 1.61852 A18 1.70291 0.00000 0.00000 -0.00027 -0.00027 1.70263 A19 2.06154 0.00000 0.00000 -0.00002 -0.00002 2.06152 A20 2.10775 0.00000 0.00000 0.00005 0.00005 2.10780 A21 2.10129 -0.00001 0.00000 -0.00001 -0.00001 2.10129 A22 2.06147 0.00001 0.00000 0.00005 0.00005 2.06152 A23 2.10131 -0.00001 0.00000 -0.00003 -0.00003 2.10129 A24 2.10778 0.00000 0.00000 0.00002 0.00002 2.10780 A25 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A26 2.02205 0.00000 0.00000 0.00004 0.00004 2.02209 A27 1.74207 0.00000 0.00000 -0.00023 -0.00023 1.74184 A28 2.10288 0.00000 0.00000 -0.00007 -0.00007 2.10281 A29 1.61829 0.00000 0.00000 0.00023 0.00023 1.61852 A30 1.70262 0.00000 0.00000 0.00001 0.00001 1.70264 A31 1.86479 -0.00001 0.00000 -0.00042 -0.00042 1.86438 A32 1.56376 0.00001 0.00000 0.00047 0.00047 1.56423 A33 1.87512 0.00000 0.00000 0.00004 0.00004 1.87516 A34 1.73881 -0.00001 0.00000 -0.00065 -0.00065 1.73816 A35 2.19892 -0.00001 0.00000 -0.00014 -0.00014 2.19878 A36 2.10146 0.00000 0.00000 0.00010 0.00010 2.10155 A37 1.86718 0.00001 0.00000 0.00008 0.00008 1.86726 A38 1.87521 0.00000 0.00000 -0.00005 -0.00005 1.87516 A39 1.56434 0.00000 0.00000 -0.00011 -0.00011 1.56423 A40 1.73783 -0.00001 0.00000 0.00033 0.00033 1.73816 A41 2.19880 -0.00001 0.00000 -0.00002 -0.00002 2.19878 A42 1.86727 0.00001 0.00000 0.00000 0.00000 1.86726 A43 2.10160 0.00000 0.00000 -0.00005 -0.00005 2.10155 A44 2.35354 0.00000 0.00000 0.00003 0.00003 2.35357 A45 1.90338 -0.00004 0.00000 -0.00008 -0.00008 1.90330 A46 2.02626 0.00003 0.00000 0.00005 0.00005 2.02631 A47 1.61151 0.00001 0.00000 0.00027 0.00027 1.61178 A48 1.55754 -0.00001 0.00000 0.00045 0.00045 1.55799 A49 1.53974 -0.00001 0.00000 -0.00101 -0.00101 1.53872 A50 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A51 1.90335 -0.00001 0.00000 -0.00005 -0.00005 1.90330 A52 2.02624 0.00001 0.00000 0.00008 0.00008 2.02631 A53 1.88345 0.00002 0.00000 0.00006 0.00006 1.88351 D1 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D2 2.16538 0.00000 0.00000 0.00016 0.00016 2.16554 D3 -2.08850 0.00000 0.00000 0.00012 0.00012 -2.08838 D4 2.08835 0.00000 0.00000 0.00003 0.00003 2.08838 D5 -2.02943 0.00000 0.00000 0.00016 0.00016 -2.02927 D6 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D7 -2.16554 0.00000 0.00000 0.00001 0.00001 -2.16554 D8 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D9 2.02918 0.00000 0.00000 0.00009 0.00009 2.02927 D10 0.57386 0.00000 0.00000 -0.00002 -0.00002 0.57385 D11 -2.95663 0.00000 0.00000 -0.00005 -0.00005 -2.95669 D12 -1.15165 0.00000 0.00000 -0.00015 -0.00015 -1.15180 D13 -1.53270 0.00000 0.00000 -0.00004 -0.00004 -1.53275 D14 1.21998 0.00000 0.00000 -0.00008 -0.00008 1.21990 D15 3.02497 0.00000 0.00000 -0.00018 -0.00018 3.02479 D16 2.73731 0.00000 0.00000 -0.00001 -0.00001 2.73729 D17 -0.79319 0.00000 0.00000 -0.00005 -0.00005 -0.79324 D18 1.01180 0.00000 0.00000 -0.00015 -0.00015 1.01165 D19 -0.57378 0.00000 0.00000 -0.00007 -0.00007 -0.57385 D20 2.95701 0.00000 0.00000 -0.00032 -0.00032 2.95669 D21 1.15198 0.00000 0.00000 -0.00018 -0.00018 1.15180 D22 -2.73712 0.00000 0.00000 -0.00018 -0.00018 -2.73730 D23 0.79367 -0.00001 0.00000 -0.00043 -0.00043 0.79324 D24 -1.01135 0.00000 0.00000 -0.00029 -0.00029 -1.01165 D25 1.53288 0.00000 0.00000 -0.00014 -0.00014 1.53274 D26 -1.21952 0.00000 0.00000 -0.00039 -0.00039 -1.21991 D27 -3.02454 0.00000 0.00000 -0.00025 -0.00025 -3.02479 D28 -1.45674 0.00000 0.00000 -0.00081 -0.00081 -1.45755 D29 0.74144 0.00000 0.00000 -0.00071 -0.00071 0.74073 D30 2.76593 0.00000 0.00000 -0.00077 -0.00077 2.76516 D31 0.59958 0.00000 0.00000 0.00010 0.00010 0.59968 D32 -2.71127 0.00000 0.00000 0.00022 0.00022 -2.71104 D33 -2.94937 0.00001 0.00000 0.00032 0.00032 -2.94904 D34 0.02297 0.00001 0.00000 0.00045 0.00045 0.02342 D35 -1.19629 0.00000 0.00000 -0.00013 -0.00013 -1.19642 D36 1.77604 0.00000 0.00000 0.00000 0.00000 1.77605 D37 2.97882 0.00000 0.00000 0.00112 0.00112 2.97995 D38 -1.07278 0.00000 0.00000 0.00116 0.00116 -1.07162 D39 0.87034 0.00001 0.00000 0.00099 0.00099 0.87133 D40 -1.19654 0.00000 0.00000 0.00107 0.00107 -1.19547 D41 1.03505 -0.00001 0.00000 0.00110 0.00110 1.03615 D42 2.97816 0.00000 0.00000 0.00094 0.00094 2.97910 D43 0.91945 0.00000 0.00000 0.00112 0.00112 0.92057 D44 -3.13215 0.00000 0.00000 0.00116 0.00116 -3.13099 D45 -1.18903 0.00001 0.00000 0.00099 0.00099 -1.18804 D46 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D47 2.97292 0.00000 0.00000 0.00020 0.00020 2.97312 D48 -2.97290 0.00000 0.00000 -0.00022 -0.00022 -2.97312 D49 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D50 -0.59969 0.00000 0.00000 0.00002 0.00002 -0.59968 D51 2.94901 0.00000 0.00000 0.00003 0.00003 2.94904 D52 1.19653 0.00000 0.00000 -0.00011 -0.00011 1.19642 D53 2.71130 -0.00001 0.00000 -0.00026 -0.00026 2.71104 D54 -0.02318 0.00000 0.00000 -0.00024 -0.00024 -0.02342 D55 -1.77565 -0.00001 0.00000 -0.00039 -0.00039 -1.77605 D56 1.07046 0.00001 0.00000 0.00116 0.00116 1.07162 D57 -2.98103 0.00000 0.00000 0.00109 0.00109 -2.97995 D58 -0.87238 0.00000 0.00000 0.00105 0.00105 -0.87134 D59 -1.03728 0.00001 0.00000 0.00113 0.00113 -1.03615 D60 1.19442 0.00000 0.00000 0.00105 0.00105 1.19547 D61 -2.98012 0.00000 0.00000 0.00101 0.00101 -2.97911 D62 3.12984 0.00001 0.00000 0.00115 0.00115 3.13099 D63 -0.92165 0.00000 0.00000 0.00107 0.00107 -0.92058 D64 1.18700 0.00000 0.00000 0.00103 0.00103 1.18803 D65 -0.07129 0.00000 0.00000 0.00123 0.00123 -0.07006 D66 -2.42503 0.00001 0.00000 0.00122 0.00122 -2.42381 D67 1.83117 -0.00001 0.00000 0.00114 0.00114 1.83231 D68 0.00126 0.00000 0.00000 -0.00126 -0.00126 0.00000 D69 -1.79109 0.00000 0.00000 -0.00106 -0.00106 -1.79215 D70 1.85397 -0.00001 0.00000 -0.00091 -0.00091 1.85306 D71 1.79284 0.00000 0.00000 -0.00068 -0.00068 1.79216 D72 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D73 -2.63764 0.00000 0.00000 -0.00033 -0.00033 -2.63797 D74 -1.85248 0.00000 0.00000 -0.00058 -0.00058 -1.85306 D75 2.63835 0.00000 0.00000 -0.00038 -0.00038 2.63797 D76 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D77 1.20514 0.00000 0.00000 0.00013 0.00013 1.20527 D78 -1.93945 0.00000 0.00000 0.00021 0.00021 -1.93924 D79 -2.04965 -0.00001 0.00000 -0.00095 -0.00095 -2.05060 D80 -0.45704 0.00000 0.00000 -0.00005 -0.00005 -0.45709 D81 2.68155 0.00000 0.00000 0.00003 0.00003 2.68159 D82 1.56189 0.00000 0.00000 -0.00096 -0.00096 1.56093 D83 -3.12869 0.00000 0.00000 -0.00006 -0.00006 -3.12875 D84 0.00990 0.00000 0.00000 0.00002 0.00002 0.00992 D85 -1.20580 0.00000 0.00000 0.00053 0.00053 -1.20527 D86 1.93880 0.00001 0.00000 0.00045 0.00045 1.93924 D87 3.12829 0.00000 0.00000 0.00045 0.00045 3.12875 D88 -0.01029 0.00001 0.00000 0.00037 0.00037 -0.00992 D89 0.45650 0.00000 0.00000 0.00058 0.00058 0.45709 D90 -2.68209 0.00001 0.00000 0.00050 0.00050 -2.68159 D91 0.01649 -0.00001 0.00000 -0.00036 -0.00036 0.01613 D92 -3.12273 0.00000 0.00000 -0.00042 -0.00042 -3.12316 D93 -1.61950 -0.00001 0.00000 0.00028 0.00028 -1.61922 D94 -0.01634 0.00000 0.00000 0.00021 0.00021 -0.01613 D95 3.12288 0.00000 0.00000 0.00028 0.00028 3.12316 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 13:27:26 2015.