Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10148. 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 14-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii \end_altered_angles.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.18593 0.08964 0.08999 C 0.30734 0.86017 -1.11382 H 0.12823 1.14218 -2.1418 C 0.30302 -0.67512 -1.11076 H 0.12235 -0.9602 -2.13762 C 1.34661 -0.84616 -0.02434 C 1.35191 1.02968 -0.02812 O 1.74531 -1.84564 0.48234 O 1.75623 2.02891 0.47457 C -1.36587 -1.38252 0.136 C -2.47523 -1.05298 -0.78318 C -2.47525 0.87549 -0.78316 C -1.3659 1.20502 0.13605 H -1.38703 -2.46169 0.10642 H -3.12817 -1.77535 -1.22982 H -3.12822 1.59784 -1.22976 H -1.38701 2.28419 0.10645 C -0.89776 -1.09183 1.58737 H 0.03317 -1.60768 1.78898 H -1.63719 -1.48375 2.27227 C -0.89781 0.91432 1.58739 H 0.03309 1.43021 1.78906 H -1.63729 1.30617 2.27228 Add virtual bond connecting atoms C10 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms C13 and C2 Dist= 4.00D+00. Add virtual bond connecting atoms H19 and O8 Dist= 4.09D+00. Add virtual bond connecting atoms H22 and O9 Dist= 4.25D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.11178 0.00003 0.1481 C 0.1157 0.76764 -0.85112 H 0.09223 1.18261 -1.84892 C 0.11571 -0.76766 -0.85111 H 0.09232 -1.18261 -1.84892 C 1.42648 -1.15294 -0.19379 C 1.42645 1.15297 -0.19381 O 1.85652 -2.23599 0.04437 O 1.85644 2.23604 0.04435 C -1.09922 -1.29378 -0.03966 C -2.33542 -0.65973 -0.64723 C -2.33544 0.6597 -0.64722 C -1.09926 1.29376 -0.03961 H -1.12038 -2.37295 -0.06924 H -3.13515 -1.26255 -1.02756 H -3.13519 1.26252 -1.02753 H -1.12037 2.37293 -0.06921 C -0.97984 -0.77932 1.4202 H -0.08076 -1.17043 1.88073 H -1.82073 -1.15483 1.98707 C -0.97987 0.77929 1.42021 H -0.08083 1.17043 1.88079 H -1.8208 1.15473 1.98706 Iteration 1 RMS(Cart)= 0.09180449 RMS(Int)= 0.33356691 Iteration 2 RMS(Cart)= 0.04568576 RMS(Int)= 0.32596366 Iteration 3 RMS(Cart)= 0.02578128 RMS(Int)= 0.32473018 Iteration 4 RMS(Cart)= 0.00043316 RMS(Int)= 0.32465236 Iteration 5 RMS(Cart)= 0.00005348 RMS(Int)= 0.32463225 Iteration 6 RMS(Cart)= 0.00001324 RMS(Int)= 0.32462709 Iteration 7 RMS(Cart)= 0.00000334 RMS(Int)= 0.32462577 Iteration 8 RMS(Cart)= 0.00000084 RMS(Int)= 0.32462543 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.32462534 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.32462532 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.32462532 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.32462531 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.32462531 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.32462531 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.32462531 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.32462531 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.32462531 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.3853 2.5125 0.1152 0.1272 1.1047 2 2.3853 2.5118 0.1152 0.1265 1.0985 3 2.0426 2.0426 0.0000 0.0000 4 2.9013 2.8670 0.0000 -0.0343 5 2.8650 2.8586 0.0000 -0.0065 6 4.0002 3.4524 -0.5328 -0.5477 1.0280 7 2.0426 2.0426 0.0000 0.0000 8 2.8651 2.8625 0.0000 -0.0025 9 4.1574 3.5362 -0.6115 -0.6212 1.0159 10 2.2476 2.2469 0.0000 -0.0007 11 2.2476 2.2510 0.0000 0.0034 12 4.0948 4.7668 0.6683 0.6720 1.0056 13 4.2490 4.8472 0.5912 0.5982 1.0118 14 2.7928 2.8358 0.0363 0.0429 1.1816 15 2.0405 2.0405 0.0000 0.0000 16 2.9337 2.9314 0.0000 -0.0023 17 3.6443 3.0915 -0.5755 -0.5528 0.9606 18 2.0244 2.0244 0.0000 0.0000 19 2.7928 2.8368 0.0363 0.0440 1.2098 20 2.0244 2.0244 0.0000 0.0000 21 2.0405 2.0405 0.0000 0.0000 22 2.9336 2.9307 0.0000 -0.0029 23 2.0470 2.0492 0.0000 0.0022 24 2.0436 2.0436 0.0000 0.0000 25 3.7911 3.3651 -0.4229 -0.4260 1.0074 26 2.0470 2.0492 0.0000 0.0022 27 2.0436 2.0436 0.0000 0.0000 28 1.6753 1.8393 0.1468 0.1640 1.1173 29 1.8362 1.8983 0.0643 0.0621 0.9657 30 2.4435 2.1657 -0.2727 -0.2778 1.0186 31 1.9693 1.9541 -0.0283 -0.0152 0.5379 32 1.6834 1.7738 0.0722 0.0904 1.2519 33 1.7310 1.8192 0.0927 0.0882 0.9512 34 1.6745 1.8176 0.1343 0.1430 1.0651 35 1.8362 1.8983 0.0643 0.0621 0.9653 36 1.6833 1.7652 0.0722 0.0819 1.1344 37 1.9016 1.9033 0.0074 0.0017 38 2.4435 2.1681 -0.2727 -0.2754 1.0097 39 1.9037 1.9138 0.0046 0.0101 40 1.6507 1.7996 0.1462 0.1489 1.0186 41 2.0252 1.9820 -0.0625 -0.0433 0.6921 42 1.9407 2.0423 0.0944 0.1016 1.0769 43 2.2534 2.2450 0.0000 -0.0083 44 2.0253 1.9778 -0.0625 -0.0475 0.7588 45 1.9407 2.0459 0.0944 0.1052 1.1146 46 2.2534 2.2454 0.0000 -0.0080 47 1.4704 1.2846 -0.1851 -0.1857 1.0037 48 1.3314 1.2243 -0.1155 -0.1071 0.9269 49 1.7166 1.8332 0.0725 0.1166 1.6079 50 1.8973 1.9125 0.0100 0.0152 1.5194 51 1.8141 1.8642 0.0407 0.0501 1.2323 52 1.7631 1.8513 0.1047 0.0882 0.8423 53 2.4435 2.1378 -0.2835 -0.3056 1.0781 54 1.7912 1.8586 0.0731 0.0674 0.9223 55 1.7957 1.8892 0.1033 0.0935 0.9056 56 2.1730 2.1479 -0.0303 -0.0251 0.8302 57 2.3108 2.2451 -0.0712 -0.0657 0.9235 58 1.7957 1.8903 0.1033 0.0946 0.9161 59 2.3108 2.2445 -0.0712 -0.0663 0.9312 60 2.1730 2.1474 -0.0303 -0.0257 0.8473 61 1.7617 1.8675 0.0500 0.1058 2.1179 62 1.7336 1.8286 0.0918 0.0950 1.0346 63 1.8579 1.8937 0.0188 0.0358 1.9069 64 1.7631 1.8539 0.1047 0.0908 0.8677 65 2.4435 2.1368 -0.2835 -0.3067 1.0818 66 1.7912 1.8608 0.0731 0.0695 0.9509 67 1.9219 1.9108 0.0000 -0.0112 68 1.8945 1.8910 0.0000 -0.0035 69 1.7592 1.8284 0.0747 0.0693 0.9274 70 1.8725 1.8384 0.0000 -0.0341 71 2.0672 2.0574 -0.0635 -0.0098 0.1540 72 1.9416 1.9337 -0.0081 -0.0079 73 2.2384 2.1287 -0.1162 -0.1098 0.9449 74 1.7592 1.8324 0.0747 0.0733 0.9809 75 1.9220 1.9113 0.0000 -0.0106 76 1.8945 1.8873 0.0000 -0.0072 77 2.0672 2.0510 -0.0635 -0.0162 0.2553 78 1.9416 1.9332 -0.0081 -0.0085 79 1.8725 1.8443 0.0000 -0.0282 80 2.3139 2.1541 -0.1539 -0.1597 1.0378 81 0.7536 0.3923 -0.3757 -0.3612 0.9615 82 -2.7291 -2.9118 -0.1958 -0.1827 0.9333 83 -0.7535 -0.3927 0.3757 0.3608 0.9603 84 2.7290 2.9130 0.1958 0.1840 0.9395 85 0.0000 0.0006 0.0000 0.0006 86 2.5493 2.3087 -0.2451 -0.2406 0.9817 87 -2.0391 -2.0858 -0.0485 -0.0467 0.9625 88 -2.5492 -2.3100 0.2451 0.2392 0.9760 89 0.0000 -0.0020 0.0000 -0.0020 90 1.6949 1.8867 0.1965 0.1919 0.9764 91 2.0390 2.0877 0.0486 0.0487 1.0021 92 -1.6949 -1.8874 -0.1965 -0.1925 0.9796 93 -0.0001 0.0013 0.0001 0.0014 94 -1.6688 -1.8958 -0.2170 -0.2270 1.0460 95 1.0593 1.0586 0.0000 -0.0007 96 0.4789 0.2404 -0.2388 -0.2385 0.9984 97 -3.0762 -3.0883 -0.0218 -0.0121 0.5552 98 2.2237 2.1271 -0.0763 -0.0966 1.2662 99 -1.3313 -1.2016 0.1408 0.1298 0.9219 100 0.6296 0.9070 0.2874 0.2774 0.9650 101 -1.1722 -1.0565 0.1166 0.1157 0.9923 102 -3.0264 -3.0389 -0.0173 -0.0125 0.7241 103 -1.3055 -1.1419 0.1716 0.1636 0.9532 104 -3.1074 -3.1055 0.0008 0.0019 105 1.3217 1.1954 -0.1331 -0.1263 0.9490 106 -3.0079 -2.9948 0.0149 0.0132 0.8848 107 1.4734 1.3248 -0.1560 -0.1486 0.9523 108 -0.3807 -0.6575 -0.2899 -0.2768 0.9548 109 -0.4789 -0.2371 0.2389 0.2418 1.0125 110 3.0762 3.0901 0.0218 0.0139 0.6363 111 1.6687 1.8928 0.2171 0.2241 1.0324 112 -1.0593 -1.0632 0.0000 -0.0039 113 -2.3934 -2.2058 0.1611 0.1877 1.1647 114 1.1617 1.1214 -0.0559 -0.0403 0.7207 115 1.2789 1.1194 -0.1584 -0.1595 1.0070 116 3.1061 3.1015 -0.0002 -0.0047 117 -1.2785 -1.1750 0.1115 0.1035 0.9281 118 -0.7168 -0.9574 -0.2439 -0.2406 0.9864 119 1.1105 1.0247 -0.0857 -0.0858 1.0007 120 3.0090 3.0314 0.0260 0.0224 0.8619 121 2.9968 2.9848 -0.0093 -0.0120 122 -1.4591 -1.3164 0.1488 0.1428 0.9592 123 0.4394 0.6903 0.2605 0.2509 0.9631 124 2.0474 1.8789 -0.1670 -0.1686 1.0091 125 -1.4918 -1.4537 0.0433 0.0381 0.8801 126 -1.9545 -1.8403 0.1206 0.1142 0.9468 127 1.5847 1.4946 -0.0897 -0.0901 1.0045 128 0.4443 0.6486 0.2115 0.2043 0.9660 129 -0.5483 -0.6994 -0.1595 -0.1511 0.9473 130 -1.1951 -1.1115 0.0897 0.0836 0.9314 131 2.0290 2.0755 0.0548 0.0466 0.8504 132 -3.1329 -3.1362 0.0043 -0.0033 133 0.0912 0.0508 -0.0307 -0.0403 1.3138 134 0.9625 1.0133 0.0261 0.0507 1.9417 135 -2.0966 -2.0829 -0.0089 0.0137 136 -1.0210 -1.0988 -0.0326 -0.0778 2.3883 137 -3.0661 -3.0952 -0.0326 -0.0291 0.8924 138 1.1761 1.1232 -0.0628 -0.0529 0.8432 139 3.1344 3.0741 -3.1143 -0.0603 0.0194 140 1.0893 1.0778 0.0272 -0.0116 -0.4245 141 -0.9517 -0.9871 -0.0029 -0.0354 142 0.9550 0.9438 0.0342 -0.0112 -0.3283 143 -1.0901 -1.0525 0.0342 0.0375 1.0978 144 -3.1311 -3.1174 0.0040 0.0137 145 0.0000 0.0005 0.0000 0.0005 146 -3.0496 -3.0929 -0.0396 -0.0433 1.0955 147 3.0496 3.0933 0.0395 0.0438 1.1068 148 0.0000 0.0000 0.0000 0.0000 149 1.3547 1.1885 -0.1695 -0.1662 0.9801 150 3.1328 3.1347 -0.0043 0.0019 151 -0.9626 -1.0101 -0.0261 -0.0475 1.8189 152 -1.8694 -1.9980 -0.1346 -0.1287 0.9563 153 -0.0913 -0.0518 0.0307 0.0394 1.2835 154 2.0966 2.0866 0.0089 -0.0100 155 -1.3395 -1.2053 0.1445 0.1342 0.9286 156 0.8576 1.0117 0.1143 0.1541 1.3482 157 2.9027 3.0134 0.1143 0.1107 0.9682 158 0.9517 0.9815 0.0029 0.0298 159 -3.1344 -3.0846 3.1143 0.0498 0.0160 160 -1.0893 -1.0829 -0.0272 0.0064 -0.2336 161 3.1312 3.1168 -0.0040 -0.0144 162 -0.9549 -0.9493 -0.0342 0.0056 -0.1640 163 1.0902 1.0523 -0.0342 -0.0378 1.1072 164 0.7104 0.5173 -0.2123 -0.1931 0.9097 165 2.7691 2.5472 -0.2123 -0.2219 1.0451 166 -1.2996 -1.5689 -0.2663 -0.2694 1.0115 167 0.0000 0.0020 0.0000 0.0020 168 -2.0961 -2.1266 -0.0149 -0.0304 2.0485 169 2.0059 2.0353 0.0382 0.0294 0.7687 170 2.0961 2.1309 0.0149 0.0348 2.3434 171 -0.0001 0.0023 0.0000 0.0023 172 -2.1812 -2.1191 0.0531 0.0621 1.1710 173 -2.0059 -2.0336 -0.0382 -0.0276 0.7235 174 2.1811 2.1210 -0.0531 -0.0601 1.1329 175 0.0000 -0.0003 0.0000 -0.0003 176 -0.5257 -0.4292 0.1199 0.0966 0.8051 177 1.4843 1.6583 0.1739 0.1740 1.0004 178 -2.5844 -2.4582 0.1199 0.1262 1.0522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3296 1.2622 1.3841 estimate D2E/DX2 ! ! R2 R(1,7) 1.3292 1.2622 1.3841 estimate D2E/DX2 ! ! R3 R(2,3) 1.0809 1.0809 1.0809 estimate D2E/DX2 ! ! R4 R(2,4) 1.5172 1.5353 1.5353 estimate D2E/DX2 ! ! R5 R(2,7) 1.5127 1.5161 1.5161 estimate D2E/DX2 ! ! R6 R(2,13) 1.827 2.1168 1.5529 estimate D2E/DX2 ! ! R7 R(4,5) 1.0809 1.0809 1.0809 estimate D2E/DX2 ! ! R8 R(4,6) 1.5148 1.5161 1.5161 estimate D2E/DX2 ! ! R9 R(4,10) 1.8713 2.2 1.5528 estimate D2E/DX2 ! ! R10 R(6,8) 1.189 1.1894 1.1894 estimate D2E/DX2 ! ! R11 R(7,9) 1.1912 1.1894 1.1894 estimate D2E/DX2 ! ! R12 R(8,19) 2.5225 2.1669 2.8741 estimate D2E/DX2 ! ! R13 R(9,22) 2.565 2.2485 2.8742 estimate D2E/DX2 ! ! R14 R(10,11) 1.5006 1.4779 1.5164 estimate D2E/DX2 ! ! R15 R(10,14) 1.0798 1.0798 1.0798 estimate D2E/DX2 ! ! R16 R(10,18) 1.5512 1.5525 1.5525 estimate D2E/DX2 ! ! R17 R(11,12) 1.636 1.9285 1.3194 estimate D2E/DX2 ! ! R18 R(11,15) 1.0713 1.0713 1.0713 estimate D2E/DX2 ! ! R19 R(12,13) 1.5012 1.4779 1.5164 estimate D2E/DX2 ! ! R20 R(12,16) 1.0713 1.0713 1.0713 estimate D2E/DX2 ! ! R21 R(13,17) 1.0798 1.0798 1.0798 estimate D2E/DX2 ! ! R22 R(13,21) 1.5509 1.5524 1.5524 estimate D2E/DX2 ! ! R23 R(18,19) 1.0844 1.0832 1.0832 estimate D2E/DX2 ! ! R24 R(18,20) 1.0814 1.0814 1.0814 estimate D2E/DX2 ! ! R25 R(18,21) 1.7807 2.0061 1.5586 estimate D2E/DX2 ! ! R26 R(21,22) 1.0844 1.0832 1.0832 estimate D2E/DX2 ! ! R27 R(21,23) 1.0814 1.0814 1.0814 estimate D2E/DX2 ! ! A1 A(6,1,7) 105.3855 95.9866 112.8111 estimate D2E/DX2 ! ! A2 A(3,2,4) 108.766 105.2085 112.5762 estimate D2E/DX2 ! ! A3 A(3,2,7) 124.0834 140.0 108.7485 estimate D2E/DX2 ! ! A4 A(3,2,13) 111.9618 112.8331 109.5935 estimate D2E/DX2 ! ! A5 A(4,2,7) 101.6285 96.449 104.7233 estimate D2E/DX2 ! ! A6 A(4,2,13) 104.2319 99.1783 109.8039 estimate D2E/DX2 ! ! A7 A(7,2,13) 104.1381 95.9445 111.3298 estimate D2E/DX2 ! ! A8 A(2,4,5) 108.7635 105.2075 112.575 estimate D2E/DX2 ! ! A9 A(2,4,6) 101.1412 96.4482 104.7224 estimate D2E/DX2 ! ! A10 A(2,4,10) 109.0521 108.9542 109.8046 estimate D2E/DX2 ! ! A11 A(5,4,6) 124.2208 140.0 108.7461 estimate D2E/DX2 ! ! A12 A(5,4,10) 109.6518 109.073 109.5956 estimate D2E/DX2 ! ! A13 A(6,4,10) 103.1095 94.5765 111.3313 estimate D2E/DX2 ! ! A14 A(1,6,4) 113.5581 116.038 108.8715 estimate D2E/DX2 ! ! A15 A(1,6,8) 117.0168 111.1929 122.0084 estimate D2E/DX2 ! ! A16 A(4,6,8) 128.6316 129.1096 129.1096 estimate D2E/DX2 ! ! A17 A(1,7,2) 113.3198 116.0392 108.8716 estimate D2E/DX2 ! ! A18 A(1,7,9) 117.2203 111.193 122.0081 estimate D2E/DX2 ! ! A19 A(2,7,9) 128.6503 129.1097 129.1097 estimate D2E/DX2 ! ! A20 A(6,8,19) 73.603 84.2453 63.04 estimate D2E/DX2 ! ! A21 A(7,9,22) 70.1465 76.2827 63.0417 estimate D2E/DX2 ! ! A22 A(4,10,11) 105.0359 98.3523 106.6659 estimate D2E/DX2 ! ! A23 A(4,10,14) 109.5789 108.7056 109.8551 estimate D2E/DX2 ! ! A24 A(4,10,18) 106.8097 103.9377 108.5989 estimate D2E/DX2 ! ! A25 A(11,10,14) 106.0697 101.0173 113.0141 estimate D2E/DX2 ! ! A26 A(11,10,18) 122.488 140.0 107.5119 estimate D2E/DX2 ! ! A27 A(14,10,18) 106.4926 102.63 111.0057 estimate D2E/DX2 ! ! A28 A(10,11,12) 108.2421 102.8838 114.7178 estimate D2E/DX2 ! ! A29 A(10,11,15) 123.0639 124.5039 121.0346 estimate D2E/DX2 ! ! A30 A(12,11,15) 128.6339 132.4003 124.2434 estimate D2E/DX2 ! ! A31 A(11,12,13) 108.3041 102.8839 114.717 estimate D2E/DX2 ! ! A32 A(11,12,16) 128.6023 132.3997 124.2438 estimate D2E/DX2 ! ! A33 A(13,12,16) 123.0346 124.5044 121.035 estimate D2E/DX2 ! ! A34 A(2,13,12) 107.0016 100.9397 106.6642 estimate D2E/DX2 ! ! A35 A(2,13,17) 104.7717 99.3283 109.8512 estimate D2E/DX2 ! ! A36 A(2,13,21) 108.4998 106.4488 108.5999 estimate D2E/DX2 ! ! A37 A(12,13,17) 106.2235 101.0187 113.016 estimate D2E/DX2 ! ! A38 A(12,13,21) 122.4272 140.0 107.5128 estimate D2E/DX2 ! ! A39 A(17,13,21) 106.6136 102.631 111.0073 estimate D2E/DX2 ! ! A40 A(10,18,19) 109.4794 110.1188 110.1188 estimate D2E/DX2 ! ! A41 A(10,18,20) 108.3463 108.5458 108.5458 estimate D2E/DX2 ! ! A42 A(10,18,21) 104.7619 100.7921 109.3531 estimate D2E/DX2 ! ! A43 A(19,18,20) 105.3338 107.2875 107.2875 estimate D2E/DX2 ! ! A44 A(19,18,21) 117.88 118.4401 111.1658 estimate D2E/DX2 ! ! A45 A(20,18,21) 110.7954 111.2474 110.3174 estimate D2E/DX2 ! ! A46 A(8,19,18) 121.9627 128.2515 114.9401 estimate D2E/DX2 ! ! A47 A(13,21,18) 104.9916 100.7931 109.3535 estimate D2E/DX2 ! ! A48 A(13,21,22) 109.5114 110.1204 110.1204 estimate D2E/DX2 ! ! A49 A(13,21,23) 108.1356 108.5455 108.5455 estimate D2E/DX2 ! ! A50 A(18,21,22) 117.5112 118.4397 111.166 estimate D2E/DX2 ! ! A51 A(18,21,23) 110.7617 111.2464 110.3161 estimate D2E/DX2 ! ! A52 A(22,21,23) 105.6721 107.2867 107.2867 estimate D2E/DX2 ! ! A53 A(9,22,21) 123.4229 132.5755 114.9363 estimate D2E/DX2 ! ! D1 D(7,1,6,4) 22.4775 43.1754 0.121 estimate D2E/DX2 ! ! D2 D(7,1,6,8) -166.8334 -156.3631 -178.7998 estimate D2E/DX2 ! ! D3 D(6,1,7,2) -22.5021 -43.1745 -0.121 estimate D2E/DX2 ! ! D4 D(6,1,7,9) 166.9006 156.3603 178.798 estimate D2E/DX2 ! ! D5 D(3,2,4,5) 0.0363 0.0026 0.0041 estimate D2E/DX2 ! ! D6 D(3,2,4,6) 132.2783 146.0623 117.98 estimate D2E/DX2 ! ! D7 D(3,2,4,10) -119.507 -116.831 -122.3914 estimate D2E/DX2 ! ! D8 D(7,2,4,5) -132.3545 -146.0582 -117.9759 estimate D2E/DX2 ! ! D9 D(7,2,4,6) -0.1126 0.0015 0.0 estimate D2E/DX2 ! ! D10 D(7,2,4,10) 108.1021 97.1081 119.6287 estimate D2E/DX2 ! ! D11 D(13,2,4,5) 119.6183 116.828 122.397 estimate D2E/DX2 ! ! D12 D(13,2,4,6) -108.1398 -97.1123 -119.627 estimate D2E/DX2 ! ! D13 D(13,2,4,10) 0.0749 -0.0057 0.0016 estimate D2E/DX2 ! ! D14 D(3,2,7,1) -108.6232 -95.6154 -120.487 estimate D2E/DX2 ! ! D15 D(3,2,7,9) 60.656 60.6944 60.6944 estimate D2E/DX2 ! ! D16 D(4,2,7,1) 13.7756 27.4383 0.0692 estimate D2E/DX2 ! ! D17 D(4,2,7,9) -176.9453 -176.2519 -178.7495 estimate D2E/DX2 ! ! D18 D(13,2,7,1) 121.8755 127.41 118.6681 estimate D2E/DX2 ! ! D19 D(13,2,7,9) -68.8454 -76.2802 -60.1506 estimate D2E/DX2 ! ! D20 D(3,2,13,12) 51.9693 36.076 69.0144 estimate D2E/DX2 ! ! D21 D(3,2,13,17) -60.5357 -67.1637 -53.8043 estimate D2E/DX2 ! ! D22 D(3,2,13,21) -174.1155 -173.3974 -175.381 estimate D2E/DX2 ! ! D23 D(4,2,13,12) -65.4266 -74.8007 -55.1316 estimate D2E/DX2 ! ! D24 D(4,2,13,17) -177.9315 -178.0404 -177.9504 estimate D2E/DX2 ! ! D25 D(4,2,13,21) 68.4886 75.7259 60.473 estimate D2E/DX2 ! ! D26 D(7,2,13,12) -171.5871 -172.3406 -170.6375 estimate D2E/DX2 ! ! D27 D(7,2,13,17) 75.908 84.4197 66.5438 estimate D2E/DX2 ! ! D28 D(7,2,13,21) -37.6719 -21.8139 -55.0329 estimate D2E/DX2 ! ! D29 D(2,4,6,1) -13.5842 -27.4408 -0.0692 estimate D2E/DX2 ! ! D30 D(2,4,6,8) 177.0484 176.2538 178.7514 estimate D2E/DX2 ! ! D31 D(5,4,6,1) 108.4501 95.6098 120.4838 estimate D2E/DX2 ! ! D32 D(5,4,6,8) -60.9173 -60.6956 -60.6956 estimate D2E/DX2 ! ! D33 D(10,4,6,1) -126.3811 -137.1334 -118.6692 estimate D2E/DX2 ! ! D34 D(10,4,6,8) 64.2516 66.5612 60.1514 estimate D2E/DX2 ! ! D35 D(2,4,10,11) 64.1389 73.2753 55.129 estimate D2E/DX2 ! ! D36 D(2,4,10,14) 177.7014 177.9681 177.9486 estimate D2E/DX2 ! ! D37 D(2,4,10,18) -67.3244 -73.2552 -60.4749 estimate D2E/DX2 ! ! D38 D(5,4,10,11) -54.8523 -41.0683 -69.0174 estimate D2E/DX2 ! ! D39 D(5,4,10,14) 58.7102 63.6245 53.8022 estimate D2E/DX2 ! ! D40 D(5,4,10,18) 173.6844 172.4012 175.3786 estimate D2E/DX2 ! ! D41 D(6,4,10,11) 171.0161 171.706 170.635 estimate D2E/DX2 ! ! D42 D(6,4,10,14) -75.4214 -83.6011 -66.5453 estimate D2E/DX2 ! ! D43 D(6,4,10,18) 39.5528 25.1755 55.0311 estimate D2E/DX2 ! ! D44 D(1,6,8,19) 107.6515 117.3098 98.1679 estimate D2E/DX2 ! ! D45 D(4,6,8,19) -83.2926 -85.4746 -80.516 estimate D2E/DX2 ! ! D46 D(1,7,9,22) -105.4437 -111.9853 -98.1664 estimate D2E/DX2 ! ! D47 D(2,7,9,22) 85.6318 90.7947 80.5153 estimate D2E/DX2 ! ! D48 D(6,8,19,18) 37.1629 25.4575 49.6925 estimate D2E/DX2 ! ! D49 D(7,9,22,21) -40.0723 -31.4171 -49.6906 estimate D2E/DX2 ! ! D50 D(4,10,11,12) -63.6829 -68.4724 -58.188 estimate D2E/DX2 ! ! D51 D(4,10,11,15) 118.9184 116.2503 122.5255 estimate D2E/DX2 ! ! D52 D(14,10,11,12) -179.6894 -179.4998 -179.0087 estimate D2E/DX2 ! ! D53 D(14,10,11,15) 2.9119 5.2229 1.7048 estimate D2E/DX2 ! ! D54 D(18,10,11,12) 58.0563 55.1494 58.1435 estimate D2E/DX2 ! ! D55 D(18,10,11,15) -119.3424 -120.1279 -121.143 estimate D2E/DX2 ! ! D56 D(4,10,18,19) -62.9585 -58.4994 -62.2334 estimate D2E/DX2 ! ! D57 D(4,10,18,20) -177.3403 -175.6742 -179.4082 estimate D2E/DX2 ! ! D58 D(4,10,18,21) 64.3529 67.3845 60.1936 estimate D2E/DX2 ! ! D59 D(11,10,18,19) 176.134 179.5897 -177.2878 estimate D2E/DX2 ! ! D60 D(11,10,18,20) 61.7522 62.4149 65.5374 estimate D2E/DX2 ! ! D61 D(11,10,18,21) -56.5546 -54.5264 -54.8608 estimate D2E/DX2 ! ! D62 D(14,10,18,19) 54.076 54.719 58.6359 estimate D2E/DX2 ! ! D63 D(14,10,18,20) -60.3057 -62.4557 -58.5388 estimate D2E/DX2 ! ! D64 D(14,10,18,21) -178.6126 -179.397 -178.937 estimate D2E/DX2 ! ! D65 D(10,11,12,13) 0.0266 -0.0004 -0.0009 estimate D2E/DX2 ! ! D66 D(10,11,12,16) -177.2103 -174.7278 -179.2599 estimate D2E/DX2 ! ! D67 D(15,11,12,13) 177.2356 174.7278 179.2596 estimate D2E/DX2 ! ! D68 D(15,11,12,16) -0.0013 0.0004 0.0006 estimate D2E/DX2 ! ! D69 D(11,12,13,2) 68.0961 77.617 58.1887 estimate D2E/DX2 ! ! D70 D(11,12,13,17) 179.605 179.495 179.0047 estimate D2E/DX2 ! ! D71 D(11,12,13,21) -57.8725 -55.1502 -58.1435 estimate D2E/DX2 ! ! D72 D(16,12,13,2) -114.4796 -107.1064 -122.5262 estimate D2E/DX2 ! ! D73 D(16,12,13,17) -2.9706 -5.2285 -1.7102 estimate D2E/DX2 ! ! D74 D(16,12,13,21) 119.5519 120.1264 121.1416 estimate D2E/DX2 ! ! D75 D(2,13,21,18) -69.061 -76.7479 -60.1912 estimate D2E/DX2 ! ! D76 D(2,13,21,22) 57.9682 49.137 62.2375 estimate D2E/DX2 ! ! D77 D(2,13,21,23) 172.6533 166.3116 179.4121 estimate D2E/DX2 ! ! D78 D(12,13,21,18) 56.2385 54.5285 54.8623 estimate D2E/DX2 ! ! D79 D(12,13,21,22) -176.7323 -179.5866 177.2909 estimate D2E/DX2 ! ! D80 D(12,13,21,23) -62.0472 -62.412 -65.5345 estimate D2E/DX2 ! ! D81 D(17,13,21,18) 178.5801 179.4032 178.9426 estimate D2E/DX2 ! ! D82 D(17,13,21,22) -54.3907 -54.7118 -58.6288 estimate D2E/DX2 ! ! D83 D(17,13,21,23) 60.2944 62.4628 58.5458 estimate D2E/DX2 ! ! D84 D(10,18,19,8) 29.6377 40.7027 16.3757 estimate D2E/DX2 ! ! D85 D(20,18,19,8) 145.9449 158.6569 134.3299 estimate D2E/DX2 ! ! D86 D(21,18,19,8) -89.8928 -74.4594 -104.9759 estimate D2E/DX2 ! ! D87 D(10,18,21,13) 0.1164 -0.0009 -0.0007 estimate D2E/DX2 ! ! D88 D(10,18,21,22) -121.843 -120.1 -121.8017 estimate D2E/DX2 ! ! D89 D(10,18,21,23) 116.6122 114.9295 119.3078 estimate D2E/DX2 ! ! D90 D(19,18,21,13) 122.0902 120.0955 121.7979 estimate D2E/DX2 ! ! D91 D(19,18,21,22) 0.1308 -0.0035 -0.0031 estimate D2E/DX2 ! ! D92 D(19,18,21,23) -121.414 -124.974 -118.8937 estimate D2E/DX2 ! ! D93 D(20,18,21,13) -116.5155 -114.9316 -119.3099 estimate D2E/DX2 ! ! D94 D(20,18,21,22) 121.5251 124.9694 118.8891 estimate D2E/DX2 ! ! D95 D(20,18,21,23) -0.0197 -0.0011 -0.0015 estimate D2E/DX2 ! ! D96 D(13,21,22,9) -24.5891 -30.1218 -16.3785 estimate D2E/DX2 ! ! D97 D(18,21,22,9) 95.013 85.0427 104.9749 estimate D2E/DX2 ! ! D98 D(23,21,22,9) -140.846 -148.0761 -134.3328 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.178179 0.073620 0.151626 2 6 0 0.210077 0.805682 -0.960813 3 1 0 0.111321 1.158693 -1.977663 4 6 0 0.229616 -0.711325 -0.970534 5 1 0 0.140460 -1.053653 -1.991920 6 6 0 1.420371 -0.994438 -0.078047 7 6 0 1.387706 1.120046 -0.064942 8 8 0 1.843686 -2.044954 0.283816 9 8 0 1.775944 2.182612 0.308059 10 6 0 -1.214955 -1.347276 0.034700 11 6 0 -2.436698 -0.887777 -0.705614 12 6 0 -2.458247 0.747990 -0.692809 13 6 0 -1.248550 1.229588 0.054312 14 1 0 -1.232712 -2.426355 0.000094 15 1 0 -3.162035 -1.563063 -1.112421 16 1 0 -3.201510 1.409757 -1.089342 17 1 0 -1.292473 2.308322 0.036216 18 6 0 -0.939911 -0.958481 1.511020 19 1 0 -0.040350 -1.457093 1.854705 20 1 0 -1.738543 -1.356112 2.122182 21 6 0 -0.961311 0.822074 1.522849 22 1 0 -0.070061 1.331417 1.872351 23 1 0 -1.769557 1.191644 2.138970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.376313 0.000000 3 H 3.159614 1.080903 0.000000 4 C 2.381655 1.517165 2.127268 0.000000 5 H 3.165096 2.127241 2.212584 1.080910 0.000000 6 C 1.329575 2.341905 3.155650 1.514789 2.303169 7 C 1.329194 1.512686 2.299816 2.348444 3.161302 8 O 2.148887 3.513390 4.287042 2.440734 3.010419 9 O 2.152699 2.440883 3.007308 3.521477 4.293963 10 C 3.680486 2.767127 3.476851 1.871287 2.455718 11 C 4.791267 3.152515 3.506928 2.685246 2.885107 12 C 4.760703 2.682369 2.902103 3.071048 3.418608 13 C 3.617763 1.826956 2.446057 2.646210 3.365948 14 H 4.231668 3.667567 4.309352 2.453945 2.781731 15 H 5.726642 4.123721 4.344129 3.499840 3.455357 16 H 5.680345 3.467037 3.439039 4.035558 4.248741 17 H 4.129485 2.347264 2.710718 3.528253 4.179655 18 C 3.554669 3.247261 4.214075 2.754449 3.666994 19 H 3.188328 3.620775 4.642455 2.934455 3.871948 20 H 4.611718 4.239733 5.153151 3.722136 4.532987 21 C 3.506685 2.746087 3.676606 3.160155 4.133503 22 H 3.097988 2.895115 3.858152 3.513487 4.545928 23 H 4.558962 3.698185 4.526086 4.157764 5.074818 6 7 8 9 10 6 C 0.000000 7 C 2.114776 0.000000 8 O 1.189001 3.216640 0.000000 9 O 3.220117 1.191179 4.228178 0.000000 10 C 2.661231 3.587680 3.147077 4.634686 0.000000 11 C 3.909246 4.366678 4.543096 5.310478 1.500621 12 C 4.296238 3.914587 5.221202 4.581293 2.542672 13 C 3.476629 2.641224 4.509680 3.181227 2.577158 14 H 3.015848 4.409963 3.112906 5.512661 1.079779 15 H 4.731988 5.384833 5.219093 6.358575 2.270148 16 H 5.307038 4.711075 6.266944 5.227339 3.579260 17 H 4.275605 2.933529 5.371016 3.082999 3.656420 18 C 2.845585 3.495959 3.230304 4.323130 1.551235 19 H 2.466432 3.516537 2.522472 4.351838 2.168911 20 H 3.866595 4.548439 4.084906 5.307092 2.152163 21 C 3.396320 2.850920 4.197983 3.289277 2.642915 22 H 3.381573 2.433694 4.193536 2.565010 3.444290 23 H 4.457551 3.851060 5.193524 4.111548 3.343897 11 12 13 14 15 11 C 0.000000 12 C 1.635958 0.000000 13 C 2.544095 1.501164 0.000000 14 H 2.077217 3.472537 3.656379 0.000000 15 H 1.071268 2.452011 3.580725 2.388566 0.000000 16 H 2.451702 1.071268 2.270343 4.447335 2.973172 17 H 3.474854 2.079698 1.079780 4.735192 4.449972 18 C 2.675601 3.173996 2.646678 2.126801 3.490816 19 H 3.552723 4.147100 3.452451 2.408480 4.308130 20 H 2.950118 3.587394 3.346942 2.429927 3.540030 21 C 3.172760 2.674966 1.550862 3.597879 4.180515 22 H 4.143874 3.553007 2.168979 4.356369 5.181426 23 H 3.586186 2.947897 2.149113 4.237087 4.483185 16 17 18 19 20 16 H 0.000000 17 H 2.391385 0.000000 18 C 4.181539 3.601576 0.000000 19 H 5.184513 4.364982 1.084409 0.000000 20 H 4.483769 4.240083 1.081408 1.722092 0.000000 21 C 3.491046 2.128069 1.780723 2.480504 2.389097 22 H 4.310885 2.412473 2.476051 2.788724 3.173178 23 H 3.538370 2.428199 2.388655 3.175968 2.548000 21 22 23 21 C 0.000000 22 H 1.084393 0.000000 23 H 1.081411 1.725952 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.199839 0.092833 -0.022308 2 6 0 -0.237908 -0.798869 -1.023587 3 1 0 -0.114204 -1.172725 -2.030206 4 6 0 -0.143504 0.715122 -1.050182 5 1 0 0.022833 1.035269 -2.069105 6 6 0 -1.353631 1.098413 -0.223584 7 6 0 -1.479785 -1.012275 -0.186677 8 8 0 -1.715116 2.182471 0.104851 9 8 0 -1.964817 -2.037714 0.176812 10 6 0 1.291535 1.256593 0.021819 11 6 0 2.511600 0.697298 -0.649369 12 6 0 2.410166 -0.935218 -0.618346 13 6 0 1.131422 -1.315133 0.070111 14 1 0 1.391621 2.330785 -0.023113 15 1 0 3.305128 1.311101 -1.025102 16 1 0 3.121104 -1.655838 -0.968899 17 1 0 1.095471 -2.394304 0.065605 18 6 0 0.913453 0.910388 1.485898 19 1 0 0.037353 1.479143 1.777288 20 1 0 1.707438 1.256446 2.133413 21 6 0 0.801101 -0.866507 1.517452 22 1 0 -0.142344 -1.303365 1.825631 23 1 0 1.547074 -1.286104 2.178446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590221 0.8710471 0.6773003 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.7620320186 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.517650034 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0036 ********************************************************************** 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) (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) (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) (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 -- -20.55016 -20.46565 -20.46381 -11.35074 -11.34872 Alpha occ. eigenvalues -- -11.23561 -11.23431 -11.23417 -11.23343 -11.23304 Alpha occ. eigenvalues -- -11.23065 -11.21045 -11.20944 -1.56531 -1.44214 Alpha occ. eigenvalues -- -1.39325 -1.15645 -1.07840 -1.03884 -0.98971 Alpha occ. eigenvalues -- -0.93504 -0.87627 -0.86516 -0.82146 -0.80057 Alpha occ. eigenvalues -- -0.72428 -0.71899 -0.69985 -0.68092 -0.66610 Alpha occ. eigenvalues -- -0.64142 -0.61304 -0.60044 -0.58929 -0.58875 Alpha occ. eigenvalues -- -0.57429 -0.55745 -0.52571 -0.52191 -0.50989 Alpha occ. eigenvalues -- -0.50603 -0.47151 -0.45132 -0.44382 -0.42483 Alpha occ. eigenvalues -- -0.40234 -0.31699 Alpha virt. eigenvalues -- 0.07915 0.12657 0.15934 0.21574 0.25073 Alpha virt. eigenvalues -- 0.26838 0.28778 0.30031 0.30594 0.31262 Alpha virt. eigenvalues -- 0.31538 0.32913 0.33761 0.35398 0.37282 Alpha virt. eigenvalues -- 0.37373 0.37551 0.39050 0.40810 0.41150 Alpha virt. eigenvalues -- 0.43696 0.48453 0.50273 0.56915 0.58043 Alpha virt. eigenvalues -- 0.59470 0.65476 0.70088 0.81277 0.86464 Alpha virt. eigenvalues -- 0.91687 0.93024 0.94388 0.96769 0.97410 Alpha virt. eigenvalues -- 0.98227 1.00337 1.01064 1.01825 1.03867 Alpha virt. eigenvalues -- 1.05137 1.06214 1.10003 1.10364 1.10438 Alpha virt. eigenvalues -- 1.13712 1.15291 1.17298 1.18362 1.18959 Alpha virt. eigenvalues -- 1.21840 1.25507 1.27204 1.28887 1.31328 Alpha virt. eigenvalues -- 1.32357 1.32524 1.32967 1.36480 1.37174 Alpha virt. eigenvalues -- 1.38292 1.39516 1.43024 1.43662 1.55528 Alpha virt. eigenvalues -- 1.58112 1.63175 1.66129 1.76513 1.81082 Alpha virt. eigenvalues -- 1.85729 1.88539 1.89953 1.94423 1.96272 Alpha virt. eigenvalues -- 1.98033 2.01660 2.03330 2.04575 2.10934 Alpha virt. eigenvalues -- 2.12016 2.22457 2.44232 2.46501 2.57554 Alpha virt. eigenvalues -- 2.61837 3.40983 3.61364 3.67207 3.95257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.658679 -0.095799 0.000491 -0.095723 0.000485 0.173831 2 C -0.095799 6.063924 0.407534 0.048707 -0.049093 -0.079768 3 H 0.000491 0.407534 0.383949 -0.047870 -0.002062 0.003452 4 C -0.095723 0.048707 -0.047870 6.006409 0.404983 0.108326 5 H 0.000485 -0.049093 -0.002062 0.404983 0.389681 -0.020193 6 C 0.173831 -0.079768 0.003452 0.108326 -0.020193 4.526154 7 C 0.174472 0.101672 -0.020598 -0.073477 0.003440 -0.123897 8 O -0.067604 0.002878 -0.000015 -0.081834 -0.001248 0.564927 9 O -0.066644 -0.082497 -0.001267 0.002926 -0.000014 -0.003241 10 C 0.000900 -0.025476 0.001535 0.234876 -0.010662 -0.036856 11 C -0.000016 -0.007030 0.000101 -0.059970 -0.000475 0.001837 12 C -0.000021 -0.060009 -0.000478 -0.010036 0.000351 0.000152 13 C 0.000964 0.216986 -0.009370 -0.043336 0.002100 0.007071 14 H 0.000016 0.001032 -0.000015 -0.016903 -0.000341 0.000132 15 H 0.000000 0.000020 0.000002 0.001282 -0.000017 -0.000015 16 H 0.000000 0.001323 0.000004 0.000029 0.000002 0.000000 17 H 0.000025 -0.026261 -0.000754 0.001940 -0.000030 -0.000092 18 C -0.000175 -0.003340 -0.000023 -0.045266 0.000523 -0.019164 19 H -0.000660 0.000442 -0.000004 -0.003701 0.000039 0.006876 20 H 0.000001 -0.000061 0.000001 0.002407 -0.000008 -0.000019 21 C 0.000105 -0.045956 0.000527 -0.004983 0.000010 0.003020 22 H -0.000889 -0.003665 0.000040 0.000642 -0.000006 -0.000385 23 H 0.000003 0.002514 -0.000007 -0.000059 0.000001 0.000005 7 8 9 10 11 12 1 O 0.174472 -0.067604 -0.066644 0.000900 -0.000016 -0.000021 2 C 0.101672 0.002878 -0.082497 -0.025476 -0.007030 -0.060009 3 H -0.020598 -0.000015 -0.001267 0.001535 0.000101 -0.000478 4 C -0.073477 -0.081834 0.002926 0.234876 -0.059970 -0.010036 5 H 0.003440 -0.001248 -0.000014 -0.010662 -0.000475 0.000351 6 C -0.123897 0.564927 -0.003241 -0.036856 0.001837 0.000152 7 C 4.518632 -0.003130 0.567359 0.004901 0.000077 0.001861 8 O -0.003130 8.157154 -0.000005 0.002049 0.000021 0.000000 9 O 0.567359 -0.000005 8.153396 -0.000011 0.000000 0.000013 10 C 0.004901 0.002049 -0.000011 5.503302 0.291616 -0.086152 11 C 0.000077 0.000021 0.000000 0.291616 5.278079 0.514935 12 C 0.001861 0.000000 0.000013 -0.086152 0.514935 5.269446 13 C -0.038604 -0.000010 0.001713 -0.057589 -0.086773 0.298857 14 H -0.000042 0.000962 0.000000 0.391204 -0.049922 0.003129 15 H 0.000000 0.000000 0.000000 -0.036489 0.392079 -0.016121 16 H -0.000016 0.000000 0.000000 0.001198 -0.016410 0.392879 17 H 0.000235 0.000000 0.001270 -0.000064 0.003129 -0.048067 18 C 0.002879 -0.005186 0.000032 0.235099 -0.053798 -0.000345 19 H -0.000309 0.007297 0.000004 -0.045319 0.002780 -0.000050 20 H 0.000008 0.000001 0.000000 -0.047361 -0.000616 0.000691 21 C -0.017496 0.000012 -0.004575 -0.056921 -0.000147 -0.053288 22 H 0.007191 0.000006 0.005982 0.001573 -0.000052 0.002718 23 H -0.000082 0.000000 -0.000007 0.001778 0.000642 -0.000378 13 14 15 16 17 18 1 O 0.000964 0.000016 0.000000 0.000000 0.000025 -0.000175 2 C 0.216986 0.001032 0.000020 0.001323 -0.026261 -0.003340 3 H -0.009370 -0.000015 0.000002 0.000004 -0.000754 -0.000023 4 C -0.043336 -0.016903 0.001282 0.000029 0.001940 -0.045266 5 H 0.002100 -0.000341 -0.000017 0.000002 -0.000030 0.000523 6 C 0.007071 0.000132 -0.000015 0.000000 -0.000092 -0.019164 7 C -0.038604 -0.000042 0.000000 -0.000016 0.000235 0.002879 8 O -0.000010 0.000962 0.000000 0.000000 0.000000 -0.005186 9 O 0.001713 0.000000 0.000000 0.000000 0.001270 0.000032 10 C -0.057589 0.391204 -0.036489 0.001198 -0.000064 0.235099 11 C -0.086773 -0.049922 0.392079 -0.016410 0.003129 -0.053798 12 C 0.298857 0.003129 -0.016121 0.392879 -0.048067 -0.000345 13 C 5.532915 -0.000120 0.001191 -0.036484 0.390194 -0.056832 14 H -0.000120 0.468617 -0.001845 -0.000020 0.000005 -0.046260 15 H 0.001191 -0.001845 0.410111 0.000205 -0.000019 0.001064 16 H -0.036484 -0.000020 0.000205 0.409984 -0.001993 -0.000023 17 H 0.390194 0.000005 -0.000019 -0.001993 0.472225 0.002617 18 C -0.056832 -0.046260 0.001064 -0.000023 0.002617 5.409734 19 H 0.001569 -0.001042 -0.000018 0.000000 -0.000022 0.367543 20 H 0.001762 -0.000272 0.000046 0.000000 -0.000026 0.383286 21 C 0.235962 0.002580 -0.000024 0.001063 -0.045796 0.286515 22 H -0.045827 -0.000020 0.000000 -0.000017 -0.000685 -0.016851 23 H -0.047328 -0.000027 0.000000 0.000040 -0.000859 -0.020950 19 20 21 22 23 1 O -0.000660 0.000001 0.000105 -0.000889 0.000003 2 C 0.000442 -0.000061 -0.045956 -0.003665 0.002514 3 H -0.000004 0.000001 0.000527 0.000040 -0.000007 4 C -0.003701 0.002407 -0.004983 0.000642 -0.000059 5 H 0.000039 -0.000008 0.000010 -0.000006 0.000001 6 C 0.006876 -0.000019 0.003020 -0.000385 0.000005 7 C -0.000309 0.000008 -0.017496 0.007191 -0.000082 8 O 0.007297 0.000001 0.000012 0.000006 0.000000 9 O 0.000004 0.000000 -0.004575 0.005982 -0.000007 10 C -0.045319 -0.047361 -0.056921 0.001573 0.001778 11 C 0.002780 -0.000616 -0.000147 -0.000052 0.000642 12 C -0.000050 0.000691 -0.053288 0.002718 -0.000378 13 C 0.001569 0.001762 0.235962 -0.045827 -0.047328 14 H -0.001042 -0.000272 0.002580 -0.000020 -0.000027 15 H -0.000018 0.000046 -0.000024 0.000000 0.000000 16 H 0.000000 0.000000 0.001063 -0.000017 0.000040 17 H -0.000022 -0.000026 -0.045796 -0.000685 -0.000859 18 C 0.367543 0.383286 0.286515 -0.016851 -0.020950 19 H 0.458752 -0.027848 -0.016489 -0.000209 0.000535 20 H -0.027848 0.470006 -0.020963 0.000570 -0.001322 21 C -0.016489 -0.020963 5.403685 0.368377 0.385098 22 H -0.000209 0.000570 0.368377 0.462115 -0.027189 23 H 0.000535 -0.001322 0.385098 -0.027189 0.464504 Mulliken charges: 1 1 O -0.682442 2 C -0.368077 3 H 0.284825 4 C -0.329369 5 H 0.282532 6 C 0.887846 7 C 0.894923 8 O -0.576276 9 O -0.574432 10 C -0.267131 11 C -0.210087 12 C -0.210088 13 C -0.269010 14 H 0.249152 15 H 0.248544 16 H 0.248237 17 H 0.253026 18 C -0.421080 19 H 0.249833 20 H 0.239718 21 C -0.420315 22 H 0.246581 23 H 0.243089 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.682442 2 C -0.083252 4 C -0.046836 6 C 0.887846 7 C 0.894923 8 O -0.576276 9 O -0.574432 10 C -0.017979 11 C 0.038457 12 C 0.038149 13 C -0.015984 18 C 0.068471 21 C 0.069355 Electronic spatial extent (au): = 1865.8729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8004 Y= -0.2807 Z= -1.8354 Tot= 6.0903 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.7570 YY= -84.6291 ZZ= -70.5012 XY= 0.2415 XZ= 2.3248 YZ= 0.3649 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4613 YY= -4.3333 ZZ= 9.7945 XY= 0.2415 XZ= 2.3248 YZ= 0.3649 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.2549 YYY= -3.6815 ZZZ= -1.2221 XYY= 33.2703 XXY= 3.6844 XXZ= -11.5414 XZZ= -9.6194 YZZ= 0.2075 YYZ= -3.4287 XYZ= -0.4903 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1260.0152 YYYY= -832.4431 ZZZZ= -395.6779 XXXY= -1.1051 XXXZ= -17.1693 YYYX= 0.0268 YYYZ= 2.3980 ZZZX= 9.2316 ZZZY= -0.6418 XXYY= -353.6879 XXZZ= -265.1565 YYZZ= -182.2846 XXYZ= 1.5987 YYXZ= 3.3924 ZZXY= 0.8095 N-N= 8.207620320186D+02 E-N=-3.057529917440D+03 KE= 6.033543798470D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.011157363 0.001073426 0.014991647 2 6 -0.067061882 -0.026345582 0.058011295 3 1 0.008810194 0.020792644 0.014076361 4 6 -0.054453367 0.003644373 0.053505142 5 1 0.012066696 -0.020595776 0.013113438 6 6 0.026654737 -0.095209202 -0.048015931 7 6 0.024366323 0.097855965 -0.043680943 8 8 -0.013501651 -0.024809678 0.009532453 9 8 -0.015937136 0.019739821 0.007760933 10 6 0.029667696 -0.008753178 -0.044618234 11 6 0.011692738 0.186387025 0.029213415 12 6 0.017308117 -0.185540623 0.024443804 13 6 0.029802286 0.030888264 -0.045770739 14 1 0.015476000 -0.003536876 -0.005755996 15 1 0.001126759 0.005547197 -0.004147385 16 1 0.001488504 -0.005429456 -0.004125545 17 1 0.008368823 0.004769621 -0.000726886 18 6 -0.012071326 0.063704429 -0.010725654 19 1 0.002321560 0.012900501 -0.002597703 20 1 -0.004762554 0.009168855 0.000054838 21 6 -0.008367288 -0.065183810 -0.012639118 22 1 0.001989975 -0.012004255 -0.001647755 23 1 -0.003827840 -0.009063685 -0.000251438 ------------------------------------------------------------------- Cartesian Forces: Max 0.186387025 RMS 0.043354557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.163039285 RMS 0.018883072 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 --- 0.00474 0.00612 0.00739 0.01340 0.01501 Eigenvalues --- 0.01910 0.02280 0.02457 0.02496 0.02792 Eigenvalues --- 0.03080 0.03409 0.03761 0.03825 0.04039 Eigenvalues --- 0.04280 0.04401 0.04761 0.05225 0.05539 Eigenvalues --- 0.05571 0.05704 0.05822 0.06068 0.06162 Eigenvalues --- 0.06527 0.08011 0.08158 0.08285 0.08557 Eigenvalues --- 0.10533 0.11019 0.12106 0.13906 0.15411 Eigenvalues --- 0.15962 0.15967 0.16187 0.17878 0.18921 Eigenvalues --- 0.19209 0.21221 0.23012 0.25401 0.25930 Eigenvalues --- 0.27188 0.29481 0.29710 0.31871 0.32825 Eigenvalues --- 0.34306 0.35824 0.35825 0.35885 0.35885 Eigenvalues --- 0.36021 0.36021 0.37070 0.37070 0.52405 Eigenvalues --- 0.55361 1.01821 1.033231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D68 D66 D67 D74 D72 1 0.60449 0.30355 0.29270 -0.28183 -0.28092 D73 D55 D51 D53 D70 1 -0.27812 -0.27157 -0.27144 -0.26803 0.01248 QST in optimization variable space. Eigenvectors 1 and 28 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05563 0.05563 0.15813 0.08158 2 R2 0.05577 0.05577 0.00273 0.00612 3 R3 0.00000 0.00000 -0.00177 0.00739 4 R4 -0.00156 -0.00156 -0.00033 0.01340 5 R5 -0.00021 -0.00021 -0.00027 0.01501 6 R6 -0.25562 -0.25562 -0.00306 0.01910 7 R7 0.00000 0.00000 -0.00080 0.02280 8 R8 -0.00076 -0.00076 -0.00718 0.02457 9 R9 -0.29350 -0.29350 -0.01048 0.02496 10 R10 -0.00048 -0.00048 0.00196 0.02792 11 R11 -0.00072 -0.00072 0.00203 0.03080 12 R12 0.32061 0.32061 0.01557 0.03409 13 R13 0.28378 0.28378 0.00690 0.03761 14 R14 0.01793 0.01793 -0.00681 0.03825 15 R15 0.00000 0.00000 -0.00338 0.04039 16 R16 0.00006 0.00006 -0.00099 0.04280 17 R17 -0.27476 -0.27476 -0.00082 0.04401 18 R18 0.00000 0.00000 0.00211 0.04761 19 R19 0.01754 0.01754 -0.00640 0.05225 20 R20 0.00000 0.00000 -0.00724 0.05539 21 R21 0.00000 0.00000 -0.00203 0.05571 22 R22 -0.00028 -0.00028 -0.00697 0.05704 23 R23 0.00058 0.00058 -0.00067 0.05822 24 R24 0.00000 0.00000 0.00347 0.06068 25 R25 -0.20274 -0.20274 0.00042 0.06162 26 R26 0.00046 0.00046 0.00164 0.06527 27 R27 0.00000 0.00000 -0.01774 0.08011 28 A1 0.07053 0.07053 -0.00038 0.00474 29 A2 0.03090 0.03090 -0.00768 0.08285 30 A3 -0.13045 -0.13045 -0.00231 0.08557 31 A4 -0.01322 -0.01322 0.00879 0.10533 32 A5 0.03527 0.03527 -0.02718 0.11019 33 A6 0.04352 0.04352 -0.00492 0.12106 34 A7 0.06427 0.06427 0.00603 0.13906 35 A8 0.03082 0.03082 -0.02913 0.15411 36 A9 0.03525 0.03525 -0.01113 0.15962 37 A10 0.00291 0.00291 -0.00580 0.15967 38 A11 -0.13073 -0.13073 -0.04386 0.16187 39 A12 0.00270 0.00270 0.00241 0.17878 40 A13 0.07038 0.07038 -0.00579 0.18921 41 A14 -0.02992 -0.02992 -0.02071 0.19209 42 A15 0.04554 0.04554 -0.05155 0.21221 43 A16 -0.00055 -0.00055 -0.00059 0.23012 44 A17 -0.02998 -0.02998 -0.01616 0.25401 45 A18 0.04526 0.04526 0.00005 0.25930 46 A19 -0.00006 -0.00006 0.00011 0.27188 47 A20 -0.08720 -0.08720 -0.00074 0.29481 48 A21 -0.05435 -0.05435 -0.00542 0.29710 49 A22 0.03585 0.03585 -0.01044 0.31871 50 A23 0.00447 0.00447 -0.00035 0.32825 51 A24 0.02154 0.02154 -0.00210 0.34306 52 A25 0.04849 0.04849 -0.00019 0.35824 53 A26 -0.13585 -0.13585 0.00009 0.35825 54 A27 0.03349 0.03349 -0.00343 0.35885 55 A28 0.04827 0.04827 -0.00363 0.35885 56 A29 -0.01391 -0.01391 0.00222 0.36021 57 A30 -0.03353 -0.03353 0.00173 0.36021 58 A31 0.04782 0.04782 -0.00134 0.37070 59 A32 -0.03330 -0.03330 -0.00143 0.37070 60 A33 -0.01372 -0.01372 0.03360 0.52405 61 A34 0.02499 0.02499 0.00096 0.55361 62 A35 0.04326 0.04326 0.00300 1.01821 63 A36 0.01130 0.01130 0.00437 1.03323 64 A37 0.04816 0.04816 0.000001000.00000 65 A38 -0.13521 -0.13521 0.000001000.00000 66 A39 0.03346 0.03346 0.000001000.00000 67 A40 -0.00062 -0.00062 0.000001000.00000 68 A41 0.00073 0.00073 0.000001000.00000 69 A42 0.03483 0.03483 0.000001000.00000 70 A43 -0.00009 -0.00009 0.000001000.00000 71 A44 -0.02939 -0.02939 0.000001000.00000 72 A45 -0.00404 -0.00404 0.000001000.00000 73 A46 -0.05402 -0.05402 0.000001000.00000 74 A47 0.03505 0.03505 0.000001000.00000 75 A48 -0.00075 -0.00075 0.000001000.00000 76 A49 0.00051 0.00051 0.000001000.00000 77 A50 -0.02914 -0.02914 0.000001000.00000 78 A51 -0.00398 -0.00398 0.000001000.00000 79 A52 -0.00020 -0.00020 0.000001000.00000 80 A53 -0.07257 -0.07257 0.000001000.00000 81 D1 -0.18030 -0.18030 0.000001000.00000 82 D2 -0.09309 -0.09309 0.000001000.00000 83 D3 0.17996 0.17996 0.000001000.00000 84 D4 0.09277 0.09277 0.000001000.00000 85 D5 0.00037 0.00037 0.000001000.00000 86 D6 -0.11661 -0.11661 0.000001000.00000 87 D7 -0.02276 -0.02276 0.000001000.00000 88 D8 0.11707 0.11707 0.000001000.00000 89 D9 0.00008 0.00008 0.000001000.00000 90 D10 0.09393 0.09393 0.000001000.00000 91 D11 0.02326 0.02326 0.000001000.00000 92 D12 -0.09373 -0.09373 0.000001000.00000 93 D13 0.00012 0.00012 0.000001000.00000 94 D14 -0.10330 -0.10330 0.000001000.00000 95 D15 0.00080 0.00080 0.000001000.00000 96 D16 -0.11552 -0.11552 0.000001000.00000 97 D17 -0.01143 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0.000001000.00000 121 D41 -0.00526 -0.00526 0.000001000.00000 122 D42 0.07072 0.07072 0.000001000.00000 123 D43 0.12371 0.12371 0.000001000.00000 124 D44 -0.07833 -0.07833 0.000001000.00000 125 D45 0.02209 0.02209 0.000001000.00000 126 D46 0.05683 0.05683 0.000001000.00000 127 D47 -0.04371 -0.04371 0.000001000.00000 128 D48 0.10005 0.10005 0.000001000.00000 129 D49 -0.07518 -0.07518 0.000001000.00000 130 D50 0.04484 0.04484 0.000001000.00000 131 D51 0.02780 0.02780 0.000001000.00000 132 D52 0.00230 0.00230 0.000001000.00000 133 D53 -0.01474 -0.01474 0.000001000.00000 134 D54 0.01099 0.01099 0.000001000.00000 135 D55 -0.00606 -0.00606 0.000001000.00000 136 D56 -0.01619 -0.01619 0.000001000.00000 137 D57 -0.01616 -0.01616 0.000001000.00000 138 D58 -0.02990 -0.02990 0.000001000.00000 139 D59 0.01357 0.01357 0.000001000.00000 140 D60 0.01361 0.01361 0.000001000.00000 141 D61 -0.00013 -0.00013 0.000001000.00000 142 D62 0.01585 0.01585 0.000001000.00000 143 D63 0.01588 0.01588 0.000001000.00000 144 D64 0.00214 0.00214 0.000001000.00000 145 D65 -0.00046 -0.00046 0.000001000.00000 146 D66 -0.01919 -0.01919 0.000001000.00000 147 D67 0.01869 0.01869 0.000001000.00000 148 D68 -0.00004 -0.00004 0.000001000.00000 149 D69 -0.08295 -0.08295 0.000001000.00000 150 D70 -0.00180 -0.00180 0.000001000.00000 151 D71 -0.01109 -0.01109 0.000001000.00000 152 D72 -0.06628 -0.06628 0.000001000.00000 153 D73 0.01486 0.01486 0.000001000.00000 154 D74 0.00557 0.00557 0.000001000.00000 155 D75 0.06904 0.06904 0.000001000.00000 156 D76 0.05566 0.05566 0.000001000.00000 157 D77 0.05531 0.05531 0.000001000.00000 158 D78 0.00084 0.00084 0.000001000.00000 159 D79 -0.01253 -0.01253 0.000001000.00000 160 D80 -0.01289 -0.01289 0.000001000.00000 161 D81 -0.00215 -0.00215 0.000001000.00000 162 D82 -0.01552 -0.01552 0.000001000.00000 163 D83 -0.01588 -0.01588 0.000001000.00000 164 D84 -0.10332 -0.10332 0.000001000.00000 165 D85 -0.10281 -0.10281 0.000001000.00000 166 D86 -0.12852 -0.12852 0.000001000.00000 167 D87 0.00018 0.00018 0.000001000.00000 168 D88 -0.00755 -0.00755 0.000001000.00000 169 D89 0.01836 0.01836 0.000001000.00000 170 D90 0.00800 0.00800 0.000001000.00000 171 D91 0.00027 0.00027 0.000001000.00000 172 D92 0.02618 0.02618 0.000001000.00000 173 D93 -0.01812 -0.01812 0.000001000.00000 174 D94 -0.02585 -0.02585 0.000001000.00000 175 D95 0.00006 0.00006 0.000001000.00000 176 D96 0.05920 0.05920 0.000001000.00000 177 D97 0.08468 0.08468 0.000001000.00000 178 D98 0.05908 0.05908 0.000001000.00000 RFO step: Lambda0=2.040944850D-01 Lambda=-4.68832692D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.02077847 RMS(Int)= 0.00056806 Iteration 2 RMS(Cart)= 0.00051104 RMS(Int)= 0.00032054 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00032054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51253 0.05299 0.00000 -0.00852 -0.00844 2.50409 R2 2.51181 0.05312 0.00000 -0.00861 -0.00844 2.50337 R3 2.04261 -0.00726 0.00000 -0.00256 -0.00256 2.04005 R4 2.86703 0.02911 0.00000 0.01276 0.01335 2.88037 R5 2.85856 -0.00475 0.00000 -0.00262 -0.00257 2.85600 R6 3.45245 -0.05889 0.00000 0.06615 0.06634 3.51879 R7 2.04262 -0.00686 0.00000 -0.00242 -0.00242 2.04020 R8 2.86254 -0.00480 0.00000 -0.00268 -0.00284 2.85969 R9 3.53622 -0.06407 0.00000 0.07902 0.07880 3.61502 R10 2.24689 0.00961 0.00000 0.00171 0.00227 2.24916 R11 2.25100 0.00619 0.00000 0.00132 0.00164 2.25264 R12 4.76678 0.00284 0.00000 -0.17826 -0.17829 4.58849 R13 4.84717 0.00266 0.00000 -0.15861 -0.15879 4.68838 R14 2.83576 -0.01430 0.00000 -0.01349 -0.01356 2.82221 R15 2.04049 0.00346 0.00000 0.00122 0.00122 2.04171 R16 2.93141 -0.01370 0.00000 -0.00594 -0.00587 2.92554 R17 3.09151 -0.16304 0.00000 0.02394 0.02382 3.11534 R18 2.02440 -0.00268 0.00000 -0.00092 -0.00092 2.02348 R19 2.83679 -0.01596 0.00000 -0.01426 -0.01427 2.82252 R20 2.02440 -0.00286 0.00000 -0.00098 -0.00098 2.02342 R21 2.04049 0.00444 0.00000 0.00156 0.00156 2.04205 R22 2.93070 -0.01315 0.00000 -0.00604 -0.00596 2.92474 R23 2.04924 -0.00016 0.00000 -0.00025 -0.00045 2.04879 R24 2.04356 0.00018 0.00000 0.00006 0.00006 2.04363 R25 3.36508 -0.06410 0.00000 0.04047 0.03986 3.40494 R26 2.04921 -0.00073 0.00000 -0.00040 -0.00053 2.04867 R27 2.04357 -0.00038 0.00000 -0.00013 -0.00013 2.04344 A1 1.83932 0.03345 0.00000 -0.00975 -0.01116 1.82816 A2 1.89832 0.00184 0.00000 -0.00778 -0.00803 1.89029 A3 2.16566 -0.01702 0.00000 0.04868 0.04891 2.21458 A4 1.95410 -0.00137 0.00000 0.00024 0.00017 1.95427 A5 1.77375 0.01800 0.00000 -0.00800 -0.00860 1.76515 A6 1.81919 -0.00474 0.00000 -0.01961 -0.01958 1.79961 A7 1.81755 0.00603 0.00000 -0.02476 -0.02515 1.79240 A8 1.89828 0.00325 0.00000 -0.00608 -0.00640 1.89188 A9 1.76525 0.02055 0.00000 -0.00633 -0.00663 1.75861 A10 1.90332 -0.01353 0.00000 -0.00817 -0.00815 1.89517 A11 2.16806 -0.01750 0.00000 0.04826 0.04837 2.21644 A12 1.91378 0.00136 0.00000 -0.00579 -0.00555 1.90824 A13 1.79960 0.00540 0.00000 -0.02694 -0.02731 1.77230 A14 1.98196 -0.03577 0.00000 -0.00739 -0.00838 1.97359 A15 2.04233 0.03057 0.00000 -0.00240 -0.00155 2.04077 A16 2.24504 0.00759 0.00000 0.00545 0.00525 2.25030 A17 1.97780 -0.03372 0.00000 -0.00601 -0.00683 1.97097 A18 2.04588 0.02900 0.00000 -0.00289 -0.00232 2.04356 A19 2.24537 0.00687 0.00000 0.00424 0.00412 2.24949 A20 1.28462 -0.01425 0.00000 0.03834 0.03859 1.32321 A21 1.22429 -0.01099 0.00000 0.02300 0.02300 1.24729 A22 1.83322 0.00483 0.00000 -0.01287 -0.01296 1.82027 A23 1.91251 -0.01022 0.00000 -0.01163 -0.01184 1.90067 A24 1.86418 0.00702 0.00000 -0.00878 -0.00893 1.85525 A25 1.85127 0.01302 0.00000 -0.01057 -0.01082 1.84045 A26 2.13782 -0.02201 0.00000 0.04744 0.04748 2.18529 A27 1.85865 0.00667 0.00000 -0.00823 -0.00831 1.85033 A28 1.88918 0.02031 0.00000 -0.00938 -0.00966 1.87952 A29 2.14787 -0.00494 0.00000 0.00385 0.00399 2.15186 A30 2.24508 -0.01528 0.00000 0.00541 0.00556 2.25064 A31 1.89026 0.01874 0.00000 -0.01042 -0.01065 1.87961 A32 2.24453 -0.01425 0.00000 0.00609 0.00621 2.25075 A33 2.14736 -0.00442 0.00000 0.00424 0.00435 2.15171 A34 1.86753 0.00375 0.00000 -0.00997 -0.01038 1.85715 A35 1.82861 -0.00398 0.00000 -0.02256 -0.02272 1.80589 A36 1.89368 0.00473 0.00000 -0.00601 -0.00640 1.88728 A37 1.85395 0.01134 0.00000 -0.01209 -0.01234 1.84161 A38 2.13676 -0.01984 0.00000 0.04970 0.04978 2.18654 A39 1.86076 0.00577 0.00000 -0.00972 -0.00987 1.85088 A40 1.91078 -0.00975 0.00000 -0.00459 -0.00395 1.90682 A41 1.89100 0.00658 0.00000 0.00236 0.00201 1.89301 A42 1.82844 0.00104 0.00000 -0.01296 -0.01301 1.81543 A43 1.83842 0.00123 0.00000 0.00286 0.00319 1.84161 A44 2.05739 0.01432 0.00000 0.02074 0.01976 2.07716 A45 1.93375 -0.01369 0.00000 -0.00935 -0.00900 1.92474 A46 2.12865 0.00608 0.00000 0.02842 0.02727 2.15592 A47 1.83245 0.00025 0.00000 -0.01369 -0.01392 1.81853 A48 1.91133 -0.00723 0.00000 -0.00202 -0.00147 1.90987 A49 1.88732 0.00529 0.00000 0.00082 0.00066 1.88799 A50 2.05096 0.01299 0.00000 0.01902 0.01836 2.06931 A51 1.93316 -0.01255 0.00000 -0.00802 -0.00770 1.92546 A52 1.84433 0.00095 0.00000 0.00288 0.00299 1.84731 A53 2.15414 0.00186 0.00000 0.03372 0.03337 2.18750 D1 0.39231 -0.00485 0.00000 0.08466 0.08438 0.47669 D2 -2.91179 0.00965 0.00000 0.05999 0.05985 -2.85194 D3 -0.39274 0.00556 0.00000 -0.08339 -0.08314 -0.47588 D4 2.91296 -0.00732 0.00000 -0.05704 -0.05695 2.85601 D5 0.00063 -0.00021 0.00000 0.00042 0.00042 0.00105 D6 2.30869 -0.00627 0.00000 0.05091 0.05079 2.35948 D7 -2.08579 0.00416 0.00000 0.01579 0.01546 -2.07033 D8 -2.31002 0.00763 0.00000 -0.04869 -0.04847 -2.35849 D9 -0.00197 0.00157 0.00000 0.00180 0.00190 -0.00007 D10 1.88674 0.01200 0.00000 -0.03332 -0.03342 1.85331 D11 2.08773 -0.00344 0.00000 -0.01356 -0.01331 2.07442 D12 -1.88740 -0.00950 0.00000 0.03693 0.03706 -1.85034 D13 0.00131 0.00093 0.00000 0.00181 0.00173 0.00304 D14 -1.89583 -0.01674 0.00000 0.03439 0.03418 -1.86165 D15 1.05865 -0.00024 0.00000 0.00334 0.00322 1.06187 D16 0.24043 -0.00889 0.00000 0.04895 0.04862 0.28905 D17 -3.08828 0.00762 0.00000 0.01790 0.01767 -3.07061 D18 2.12713 -0.00619 0.00000 0.01784 0.01788 2.14501 D19 -1.20158 0.01031 0.00000 -0.01321 -0.01307 -1.21465 D20 0.90704 0.01782 0.00000 -0.04697 -0.04679 0.86025 D21 -1.05655 0.00528 0.00000 -0.01933 -0.01936 -1.07591 D22 -3.03889 -0.00144 0.00000 0.00519 0.00503 -3.03386 D23 -1.14191 0.01909 0.00000 -0.02638 -0.02615 -1.16806 D24 -3.10549 0.00655 0.00000 0.00126 0.00128 -3.10421 D25 1.19535 -0.00017 0.00000 0.02578 0.02567 1.22102 D26 -2.99476 -0.00088 0.00000 -0.00277 -0.00271 -2.99747 D27 1.32484 -0.01342 0.00000 0.02486 0.02472 1.34956 D28 -0.65750 -0.02014 0.00000 0.04938 0.04911 -0.60839 D29 -0.23709 0.00603 0.00000 -0.05226 -0.05208 -0.28917 D30 3.09008 -0.01235 0.00000 -0.02296 -0.02288 3.06720 D31 1.89281 0.01802 0.00000 -0.03474 -0.03433 1.85848 D32 -1.06321 -0.00037 0.00000 -0.00545 -0.00513 -1.06834 D33 -2.20577 0.01197 0.00000 -0.03298 -0.03315 -2.23892 D34 1.12140 -0.00641 0.00000 -0.00369 -0.00395 1.11745 D35 1.11943 -0.02114 0.00000 0.01962 0.01963 1.13907 D36 3.10147 -0.00828 0.00000 -0.00427 -0.00419 3.09728 D37 -1.17503 -0.00182 0.00000 -0.02440 -0.02424 -1.19927 D38 -0.95735 -0.01779 0.00000 0.03535 0.03538 -0.92197 D39 1.02469 -0.00493 0.00000 0.01145 0.01156 1.03624 D40 3.03136 0.00153 0.00000 -0.00868 -0.00849 3.02287 D41 2.98479 -0.00063 0.00000 -0.00190 -0.00181 2.98299 D42 -1.31635 0.01222 0.00000 -0.02580 -0.02563 -1.34198 D43 0.69033 0.01869 0.00000 -0.04593 -0.04568 0.64465 D44 1.87887 -0.00662 0.00000 0.03145 0.03190 1.91077 D45 -1.45373 0.00629 0.00000 0.00089 0.00118 -1.45255 D46 -1.84034 0.00408 0.00000 -0.02111 -0.02133 -1.86167 D47 1.49456 -0.00722 0.00000 0.01121 0.01107 1.50563 D48 0.64861 0.00322 0.00000 -0.04834 -0.04860 0.60001 D49 -0.69939 -0.00495 0.00000 0.03032 0.03048 -0.66891 D50 -1.11148 -0.00137 0.00000 -0.01906 -0.01878 -1.13026 D51 2.07552 -0.00290 0.00000 -0.01658 -0.01646 2.05906 D52 -3.13617 0.00228 0.00000 0.00453 0.00473 -3.13144 D53 0.05082 0.00074 0.00000 0.00702 0.00706 0.05788 D54 1.01327 -0.00288 0.00000 -0.00930 -0.00915 1.00412 D55 -2.08292 -0.00442 0.00000 -0.00681 -0.00682 -2.08974 D56 -1.09883 -0.00308 0.00000 0.00290 0.00351 -1.09532 D57 -3.09517 -0.00296 0.00000 0.00065 0.00073 -3.09444 D58 1.12317 0.00919 0.00000 0.01706 0.01683 1.14000 D59 3.07412 -0.00014 0.00000 -0.00584 -0.00523 3.06888 D60 1.07778 -0.00002 0.00000 -0.00809 -0.00801 1.06977 D61 -0.98706 0.01213 0.00000 0.00831 0.00808 -0.97898 D62 0.94380 -0.00817 0.00000 -0.01881 -0.01824 0.92556 D63 -1.05253 -0.00806 0.00000 -0.02106 -0.02102 -1.07356 D64 -3.11738 0.00409 0.00000 -0.00465 -0.00493 -3.12230 D65 0.00046 -0.00077 0.00000 -0.00060 -0.00064 -0.00018 D66 -3.09290 -0.00258 0.00000 0.00144 0.00128 -3.09162 D67 3.09334 0.00132 0.00000 -0.00336 -0.00323 3.09011 D68 -0.00002 -0.00050 0.00000 -0.00131 -0.00131 -0.00133 D69 1.18850 -0.00264 0.00000 0.03326 0.03306 1.22156 D70 3.13470 -0.00050 0.00000 -0.00196 -0.00206 3.13264 D71 -1.01007 0.00336 0.00000 0.01035 0.01012 -0.99994 D72 -1.99805 -0.00134 0.00000 0.03145 0.03137 -1.96668 D73 -0.05185 0.00081 0.00000 -0.00377 -0.00375 -0.05560 D74 2.08657 0.00466 0.00000 0.00854 0.00843 2.09501 D75 -1.20534 -0.00587 0.00000 -0.03303 -0.03277 -1.23811 D76 1.01174 0.00578 0.00000 -0.01987 -0.02026 0.99147 D77 3.01337 0.00598 0.00000 -0.01708 -0.01714 2.99623 D78 0.98155 -0.01264 0.00000 -0.01100 -0.01062 0.97092 D79 -3.08456 -0.00099 0.00000 0.00215 0.00188 -3.08268 D80 -1.08293 -0.00079 0.00000 0.00494 0.00501 -1.07792 D81 3.11681 -0.00627 0.00000 0.00040 0.00069 3.11750 D82 -0.94930 0.00538 0.00000 0.01356 0.01320 -0.93610 D83 1.05234 0.00558 0.00000 0.01635 0.01633 1.06866 D84 0.51728 -0.01283 0.00000 0.04298 0.04350 0.56077 D85 2.54722 -0.00920 0.00000 0.04504 0.04562 2.59284 D86 -1.56893 -0.01644 0.00000 0.04933 0.05018 -1.51875 D87 0.00203 0.00133 0.00000 0.00214 0.00202 0.00406 D88 -2.12656 0.00219 0.00000 0.00326 0.00320 -2.12336 D89 2.03527 0.00156 0.00000 -0.00844 -0.00845 2.02682 D90 2.13088 -0.00135 0.00000 -0.00076 -0.00088 2.13000 D91 0.00228 -0.00050 0.00000 0.00036 0.00030 0.00259 D92 -2.11907 -0.00112 0.00000 -0.01133 -0.01135 -2.13043 D93 -2.03358 -0.00034 0.00000 0.01112 0.01103 -2.02255 D94 2.12101 0.00052 0.00000 0.01224 0.01221 2.13322 D95 -0.00034 -0.00011 0.00000 0.00054 0.00055 0.00021 D96 -0.42916 0.01080 0.00000 -0.01985 -0.02010 -0.44926 D97 1.65829 0.01448 0.00000 -0.02627 -0.02692 1.63137 D98 -2.45823 0.00764 0.00000 -0.02136 -0.02175 -2.47998 Item Value Threshold Converged? Maximum Force 0.163039 0.000450 NO RMS Force 0.018883 0.000300 NO Maximum Displacement 0.104477 0.001800 NO RMS Displacement 0.020719 0.001200 NO Predicted change in Energy= 3.548723D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.176620 0.077720 0.128997 2 6 0 0.222769 0.815414 -0.983314 3 1 0 0.104041 1.158193 -2.000089 4 6 0 0.241367 -0.708680 -0.990993 5 1 0 0.132058 -1.045635 -2.010850 6 6 0 1.403864 -0.981755 -0.061445 7 6 0 1.375234 1.116708 -0.053175 8 8 0 1.812000 -2.025579 0.339103 9 8 0 1.754238 2.172037 0.351317 10 6 0 -1.235643 -1.341689 0.046913 11 6 0 -2.439981 -0.896026 -0.715544 12 6 0 -2.458189 0.752401 -0.704390 13 6 0 -1.263915 1.214384 0.064482 14 1 0 -1.253590 -2.421263 0.007997 15 1 0 -3.156495 -1.574353 -1.131538 16 1 0 -3.188943 1.420384 -1.112189 17 1 0 -1.305420 2.293954 0.041843 18 6 0 -0.923191 -0.972415 1.517531 19 1 0 -0.025771 -1.492132 1.833700 20 1 0 -1.716438 -1.357906 2.143367 21 6 0 -0.939161 0.829301 1.527916 22 1 0 -0.046366 1.353731 1.849143 23 1 0 -1.738645 1.194122 2.158017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.366213 0.000000 3 H 3.161647 1.079548 0.000000 4 C 2.370234 1.524227 2.126581 0.000000 5 H 3.165613 2.127807 2.204032 1.079628 0.000000 6 C 1.325107 2.339796 3.166584 1.513284 2.328466 7 C 1.324727 1.511328 2.325538 2.344610 3.170758 8 O 2.144985 3.513642 4.304108 2.443413 3.050373 9 O 2.148021 2.442757 3.046332 3.519816 4.308679 10 C 3.696620 2.800255 3.497767 1.912984 2.488503 11 C 4.793165 3.176628 3.513106 2.701961 2.883676 12 C 4.757225 2.696165 2.899745 3.082937 3.413085 13 C 3.624010 1.862063 2.477279 2.660465 3.370968 14 H 4.245692 3.693022 4.322971 2.483107 2.808580 15 H 5.723671 4.141543 4.341921 3.509218 3.444897 16 H 5.668559 3.467330 3.420651 4.039137 4.232953 17 H 4.128425 2.360591 2.728740 3.532012 4.175254 18 C 3.555227 3.280821 4.238908 2.778209 3.683529 19 H 3.197026 3.649947 4.662511 2.943476 3.873608 20 H 4.612441 4.273170 5.178139 3.752160 4.557628 21 C 3.497134 2.767047 3.693678 3.178668 4.145571 22 H 3.086871 2.895692 3.857129 3.521747 4.548444 23 H 4.548909 3.722704 4.548255 4.178201 5.088761 6 7 8 9 10 6 C 0.000000 7 C 2.098674 0.000000 8 O 1.190202 3.196656 0.000000 9 O 3.199928 1.192048 4.198031 0.000000 10 C 2.666138 3.587536 3.137070 4.623670 0.000000 11 C 3.900043 4.364137 4.524103 5.304967 1.493447 12 C 4.282071 3.905373 5.200054 4.568854 2.538560 13 C 3.457734 2.643576 4.475938 3.179406 2.556289 14 H 3.023089 4.408140 3.108704 5.501209 1.080424 15 H 4.721562 5.379707 5.201186 6.352134 2.265513 16 H 5.288498 4.695258 6.244225 5.209786 3.576024 17 H 4.252195 2.929308 5.335264 3.077686 3.636316 18 C 2.812194 3.480562 3.158974 4.291417 1.548130 19 H 2.428151 3.511290 2.428125 4.334977 2.163107 20 H 3.839136 4.528460 4.018834 5.264745 2.150941 21 C 3.360916 2.817602 4.139143 3.231366 2.644705 22 H 3.347836 2.386617 4.141676 2.480984 3.453651 23 H 4.419933 3.819896 5.126597 4.052248 3.337680 11 12 13 14 15 11 C 0.000000 12 C 1.648565 0.000000 13 C 2.538779 1.493614 0.000000 14 H 2.063342 3.468530 3.636100 0.000000 15 H 1.070781 2.466551 3.576224 2.374204 0.000000 16 H 2.466582 1.070749 2.265552 4.445071 2.994976 17 H 3.469414 2.064491 1.080605 4.715623 4.446021 18 C 2.700576 3.204395 2.647552 2.118257 3.516752 19 H 3.561235 4.170910 3.462421 2.388308 4.312868 20 H 2.984999 3.621231 3.338146 2.429971 3.584078 21 C 3.203485 2.701212 1.547705 3.602108 4.215070 22 H 4.167544 3.563569 2.164916 4.370102 5.208747 23 H 3.621870 2.984332 2.146781 4.234250 4.527243 16 17 18 19 20 16 H 0.000000 17 H 2.375410 0.000000 18 C 4.215987 3.604570 0.000000 19 H 5.212166 4.379806 1.084173 0.000000 20 H 4.526126 4.233370 1.081441 1.724026 0.000000 21 C 3.518672 2.118435 1.801817 2.513332 2.401419 22 H 4.318533 2.394906 2.507937 2.845979 3.198232 23 H 3.584523 2.423944 2.401889 3.202355 2.552167 21 22 23 21 C 0.000000 22 H 1.084112 0.000000 23 H 1.081340 1.727624 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.199902 0.108234 -0.074449 2 6 0 -0.250096 -0.812525 -1.048831 3 1 0 -0.098402 -1.186628 -2.050060 4 6 0 -0.140802 0.707372 -1.083979 5 1 0 0.058496 1.011231 -2.100614 6 6 0 -1.331136 1.095976 -0.234202 7 6 0 -1.478470 -0.997009 -0.187915 8 8 0 -1.674396 2.178569 0.121814 9 8 0 -1.968357 -2.008226 0.210113 10 6 0 1.317614 1.239784 0.033638 11 6 0 2.524917 0.679525 -0.643793 12 6 0 2.404636 -0.964142 -0.603055 13 6 0 1.131126 -1.308904 0.097082 14 1 0 1.428033 2.313073 -0.022708 15 1 0 3.319709 1.287079 -1.025573 16 1 0 3.100620 -1.698980 -0.952515 17 1 0 1.083607 -2.388463 0.095742 18 6 0 0.885972 0.930553 1.487862 19 1 0 0.017441 1.529327 1.737971 20 1 0 1.668848 1.263386 2.155577 21 6 0 0.750707 -0.865677 1.530339 22 1 0 -0.200761 -1.307511 1.803815 23 1 0 1.476844 -1.280839 2.215657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583520 0.8721971 0.6822454 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.9724471593 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.003412 0.003642 0.004120 Ang= 0.74 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.484616872 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.005487211 0.001072394 0.019284795 2 6 -0.070606964 -0.038032257 0.062480107 3 1 0.010160752 0.023627540 0.014352124 4 6 -0.057458323 0.012822989 0.057225456 5 1 0.013693652 -0.023189853 0.013348436 6 6 0.029997297 -0.105963184 -0.055253090 7 6 0.027649767 0.108619742 -0.051280530 8 8 -0.015443226 -0.023598635 0.010546621 9 8 -0.017684823 0.019280675 0.008925269 10 6 0.029945083 -0.016992289 -0.048519080 11 6 0.010981010 0.189077877 0.032297612 12 6 0.015792554 -0.188553586 0.027873756 13 6 0.030613863 0.041589476 -0.050065931 14 1 0.016090296 -0.003832724 -0.005659568 15 1 0.001529697 0.005113761 -0.004736395 16 1 0.001820386 -0.005038146 -0.004603985 17 1 0.008574569 0.005056410 -0.000264438 18 6 -0.014161666 0.068025056 -0.010231874 19 1 0.001796890 0.014003071 -0.002078845 20 1 -0.004711123 0.009190387 0.000081405 21 6 -0.010640041 -0.070296675 -0.012496163 22 1 0.001361629 -0.012824755 -0.001146083 23 1 -0.003814069 -0.009157275 -0.000079600 ------------------------------------------------------------------- Cartesian Forces: Max 0.189077877 RMS 0.045798246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.162591148 RMS 0.019273693 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 --- 0.00474 0.00591 0.00755 0.01349 0.01521 Eigenvalues --- 0.01900 0.02053 0.02279 0.02466 0.02691 Eigenvalues --- 0.03059 0.03450 0.03711 0.03807 0.03976 Eigenvalues --- 0.04159 0.04322 0.04470 0.04770 0.05281 Eigenvalues --- 0.05397 0.05477 0.05556 0.05833 0.06049 Eigenvalues --- 0.06245 0.06470 0.08200 0.08383 0.08537 Eigenvalues --- 0.10785 0.11438 0.12021 0.13769 0.15365 Eigenvalues --- 0.15961 0.15974 0.16527 0.17922 0.18885 Eigenvalues --- 0.19244 0.20920 0.23100 0.25313 0.25839 Eigenvalues --- 0.27088 0.29504 0.29714 0.31741 0.32655 Eigenvalues --- 0.34252 0.35824 0.35825 0.35878 0.35885 Eigenvalues --- 0.36016 0.36021 0.37070 0.37070 0.52119 Eigenvalues --- 0.54869 1.01773 1.033631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D68 D66 D67 D74 D72 1 0.60534 0.30464 0.29209 -0.28212 -0.28137 D73 D51 D55 D53 D70 1 -0.27833 -0.27023 -0.27022 -0.26679 0.01300 QST in optimization variable space. Eigenvectors 1 and 18 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05971 0.05971 0.17045 0.04470 2 R2 0.05957 0.05957 0.00409 0.00591 3 R3 -0.00045 -0.00045 -0.00186 0.00755 4 R4 -0.00516 -0.00516 -0.00007 0.01349 5 R5 -0.00155 -0.00155 -0.00023 0.01521 6 R6 -0.26328 -0.26328 -0.00417 0.01900 7 R7 -0.00042 -0.00042 -0.01682 0.02053 8 R8 -0.00131 -0.00131 -0.00166 0.02279 9 R9 -0.30005 -0.30005 0.00003 0.02466 10 R10 -0.00069 -0.00069 0.00088 0.02691 11 R11 -0.00010 -0.00010 0.00099 0.03059 12 R12 0.31102 0.31102 0.01032 0.03450 13 R13 0.27573 0.27573 0.00476 0.03711 14 R14 0.01791 0.01791 -0.00812 0.03807 15 R15 0.00021 0.00021 -0.00236 0.03976 16 R16 -0.00181 -0.00181 0.00165 0.04159 17 R17 -0.28451 -0.28451 -0.00122 0.04322 18 R18 -0.00016 -0.00016 -0.00033 0.00474 19 R19 0.01744 0.01744 -0.00243 0.04770 20 R20 -0.00017 -0.00017 0.00021 0.05281 21 R21 0.00027 0.00027 0.00984 0.05397 22 R22 -0.00224 -0.00224 -0.00276 0.05477 23 R23 0.00099 0.00099 -0.00324 0.05556 24 R24 0.00001 0.00001 -0.00130 0.05833 25 R25 -0.20928 -0.20928 0.00160 0.06049 26 R26 0.00070 0.00070 0.00053 0.06245 27 R27 -0.00002 -0.00002 0.00069 0.06470 28 A1 0.07797 0.07797 -0.01201 0.08200 29 A2 0.03179 0.03179 0.00020 0.08383 30 A3 -0.13145 -0.13145 -0.00915 0.08537 31 A4 -0.01224 -0.01224 0.00719 0.10785 32 A5 0.03968 0.03968 -0.02244 0.11438 33 A6 0.04199 0.04199 -0.00649 0.12021 34 A7 0.06543 0.06543 0.00547 0.13769 35 A8 0.03206 0.03206 -0.02828 0.15365 36 A9 0.03849 0.03849 -0.00080 0.15961 37 A10 0.00063 0.00063 -0.00402 0.15974 38 A11 -0.13130 -0.13130 -0.04567 0.16527 39 A12 0.00229 0.00229 -0.00376 0.17922 40 A13 0.07084 0.07084 -0.00339 0.18885 41 A14 -0.02934 -0.02934 -0.02107 0.19244 42 A15 0.04847 0.04847 -0.05247 0.20920 43 A16 -0.00138 -0.00138 -0.00101 0.23100 44 A17 -0.02995 -0.02995 0.01240 0.25313 45 A18 0.04902 0.04902 -0.00405 0.25839 46 A19 -0.00112 -0.00112 0.00019 0.27088 47 A20 -0.08642 -0.08642 -0.00073 0.29504 48 A21 -0.05263 -0.05263 -0.00565 0.29714 49 A22 0.04331 0.04331 -0.00876 0.31741 50 A23 0.00361 0.00361 -0.00019 0.32655 51 A24 0.02288 0.02288 -0.00124 0.34252 52 A25 0.04752 0.04752 -0.00016 0.35824 53 A26 -0.13995 -0.13995 0.00013 0.35825 54 A27 0.03357 0.03357 -0.00463 0.35878 55 A28 0.04851 0.04851 -0.00026 0.35885 56 A29 -0.01350 -0.01350 0.00243 0.36016 57 A30 -0.03407 -0.03407 -0.00010 0.36021 58 A31 0.04794 0.04794 -0.00173 0.37070 59 A32 -0.03376 -0.03376 -0.00010 0.37070 60 A33 -0.01328 -0.01328 0.03610 0.52119 61 A34 0.03400 0.03400 0.00133 0.54869 62 A35 0.04277 0.04277 0.00207 1.01773 63 A36 0.01367 0.01367 0.00313 1.03363 64 A37 0.04731 0.04731 0.000001000.00000 65 A38 -0.13920 -0.13920 0.000001000.00000 66 A39 0.03366 0.03366 0.000001000.00000 67 A40 -0.00414 -0.00414 0.000001000.00000 68 A41 0.00091 0.00091 0.000001000.00000 69 A42 0.03405 0.03405 0.000001000.00000 70 A43 -0.00566 -0.00566 0.000001000.00000 71 A44 -0.01764 -0.01764 0.000001000.00000 72 A45 -0.00624 -0.00624 0.000001000.00000 73 A46 -0.05072 -0.05072 0.000001000.00000 74 A47 0.03497 0.03497 0.000001000.00000 75 A48 -0.00357 -0.00357 0.000001000.00000 76 A49 -0.00041 -0.00041 0.000001000.00000 77 A50 -0.01915 -0.01915 0.000001000.00000 78 A51 -0.00596 -0.00596 0.000001000.00000 79 A52 -0.00461 -0.00461 0.000001000.00000 80 A53 -0.07230 -0.07230 0.000001000.00000 81 D1 -0.17486 -0.17486 0.000001000.00000 82 D2 -0.08690 -0.08690 0.000001000.00000 83 D3 0.17474 0.17474 0.000001000.00000 84 D4 0.08734 0.08734 0.000001000.00000 85 D5 0.00047 0.00047 0.000001000.00000 86 D6 -0.11414 -0.11414 0.000001000.00000 87 D7 -0.02075 -0.02075 0.000001000.00000 88 D8 0.11467 0.11467 0.000001000.00000 89 D9 0.00006 0.00006 0.000001000.00000 90 D10 0.09346 0.09346 0.000001000.00000 91 D11 0.02191 0.02191 0.000001000.00000 92 D12 -0.09270 -0.09270 0.000001000.00000 93 D13 0.00070 0.00070 0.000001000.00000 94 D14 -0.10474 -0.10474 0.000001000.00000 95 D15 0.00156 0.00156 0.000001000.00000 96 D16 -0.11360 -0.11360 0.000001000.00000 97 D17 -0.00730 -0.00730 0.000001000.00000 98 D18 -0.03973 -0.03973 0.000001000.00000 99 D19 0.06657 0.06657 0.000001000.00000 100 D20 0.13831 0.13831 0.000001000.00000 101 D21 0.05604 0.05604 0.000001000.00000 102 D22 -0.00642 -0.00642 0.000001000.00000 103 D23 0.08298 0.08298 0.000001000.00000 104 D24 0.00071 0.00071 0.000001000.00000 105 D25 -0.06175 -0.06175 0.000001000.00000 106 D26 0.00855 0.00855 0.000001000.00000 107 D27 -0.07371 -0.07371 0.000001000.00000 108 D28 -0.13618 -0.13618 0.000001000.00000 109 D29 0.11355 0.11355 0.000001000.00000 110 D30 0.00656 0.00656 0.000001000.00000 111 D31 0.10503 0.10503 0.000001000.00000 112 D32 -0.00196 -0.00196 0.000001000.00000 113 D33 0.08125 0.08125 0.000001000.00000 114 D34 -0.02574 -0.02574 0.000001000.00000 115 D35 -0.07744 -0.07744 0.000001000.00000 116 D36 -0.00146 -0.00146 0.000001000.00000 117 D37 0.05060 0.05060 0.000001000.00000 118 D38 -0.11766 -0.11766 0.000001000.00000 119 D39 -0.04168 -0.04168 0.000001000.00000 120 D40 0.01038 0.01038 0.000001000.00000 121 D41 -0.00617 -0.00617 0.000001000.00000 122 D42 0.06981 0.06981 0.000001000.00000 123 D43 0.12187 0.12187 0.000001000.00000 124 D44 -0.07976 -0.07976 0.000001000.00000 125 D45 0.02244 0.02244 0.000001000.00000 126 D46 0.05715 0.05715 0.000001000.00000 127 D47 -0.04434 -0.04434 0.000001000.00000 128 D48 0.09668 0.09668 0.000001000.00000 129 D49 -0.07299 -0.07299 0.000001000.00000 130 D50 0.04351 0.04351 0.000001000.00000 131 D51 0.02526 0.02526 0.000001000.00000 132 D52 0.00189 0.00189 0.000001000.00000 133 D53 -0.01636 -0.01636 0.000001000.00000 134 D54 0.01485 0.01485 0.000001000.00000 135 D55 -0.00339 -0.00339 0.000001000.00000 136 D56 -0.02468 -0.02468 0.000001000.00000 137 D57 -0.01629 -0.01629 0.000001000.00000 138 D58 -0.02675 -0.02675 0.000001000.00000 139 D59 -0.00214 -0.00214 0.000001000.00000 140 D60 0.00625 0.00625 0.000001000.00000 141 D61 -0.00421 -0.00421 0.000001000.00000 142 D62 0.00552 0.00552 0.000001000.00000 143 D63 0.01391 0.01391 0.000001000.00000 144 D64 0.00345 0.00345 0.000001000.00000 145 D65 -0.00042 -0.00042 0.000001000.00000 146 D66 -0.02084 -0.02084 0.000001000.00000 147 D67 0.02016 0.02016 0.000001000.00000 148 D68 -0.00027 -0.00027 0.000001000.00000 149 D69 -0.08204 -0.08204 0.000001000.00000 150 D70 -0.00132 -0.00132 0.000001000.00000 151 D71 -0.01425 -0.01425 0.000001000.00000 152 D72 -0.06391 -0.06391 0.000001000.00000 153 D73 0.01681 0.01681 0.000001000.00000 154 D74 0.00388 0.00388 0.000001000.00000 155 D75 0.06555 0.06555 0.000001000.00000 156 D76 0.06261 0.06261 0.000001000.00000 157 D77 0.05506 0.05506 0.000001000.00000 158 D78 0.00343 0.00343 0.000001000.00000 159 D79 0.00050 0.00050 0.000001000.00000 160 D80 -0.00705 -0.00705 0.000001000.00000 161 D81 -0.00429 -0.00429 0.000001000.00000 162 D82 -0.00722 -0.00722 0.000001000.00000 163 D83 -0.01478 -0.01478 0.000001000.00000 164 D84 -0.09953 -0.09953 0.000001000.00000 165 D85 -0.10347 -0.10347 0.000001000.00000 166 D86 -0.12941 -0.12941 0.000001000.00000 167 D87 0.00101 0.00101 0.000001000.00000 168 D88 -0.01006 -0.01006 0.000001000.00000 169 D89 0.01647 0.01647 0.000001000.00000 170 D90 0.01184 0.01184 0.000001000.00000 171 D91 0.00076 0.00076 0.000001000.00000 172 D92 0.02730 0.02730 0.000001000.00000 173 D93 -0.01536 -0.01536 0.000001000.00000 174 D94 -0.02643 -0.02643 0.000001000.00000 175 D95 0.00010 0.00010 0.000001000.00000 176 D96 0.05558 0.05558 0.000001000.00000 177 D97 0.08598 0.08598 0.000001000.00000 178 D98 0.06028 0.06028 0.000001000.00000 RFO step: Lambda0=1.942587401D-01 Lambda=-4.47347647D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.02027018 RMS(Int)= 0.00056805 Iteration 2 RMS(Cart)= 0.00051561 RMS(Int)= 0.00030387 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00030387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50409 0.05829 0.00000 -0.00621 -0.00609 2.49800 R2 2.50337 0.05876 0.00000 -0.00611 -0.00590 2.49747 R3 2.04005 -0.00713 0.00000 -0.00282 -0.00282 2.03723 R4 2.88037 0.02809 0.00000 0.01388 0.01434 2.89472 R5 2.85600 -0.00474 0.00000 -0.00244 -0.00242 2.85358 R6 3.51879 -0.05788 0.00000 0.07336 0.07350 3.59229 R7 2.04020 -0.00676 0.00000 -0.00268 -0.00268 2.03752 R8 2.85969 -0.00473 0.00000 -0.00299 -0.00319 2.85650 R9 3.61502 -0.06269 0.00000 0.08649 0.08623 3.70124 R10 2.24916 0.00762 0.00000 0.00181 0.00235 2.25151 R11 2.25264 0.00471 0.00000 0.00117 0.00145 2.25410 R12 4.58849 0.00423 0.00000 -0.17651 -0.17650 4.41199 R13 4.68838 0.00445 0.00000 -0.15570 -0.15582 4.53256 R14 2.82221 -0.01489 0.00000 -0.01568 -0.01571 2.80649 R15 2.04171 0.00377 0.00000 0.00161 0.00161 2.04332 R16 2.92554 -0.01358 0.00000 -0.00614 -0.00604 2.91950 R17 3.11534 -0.16259 0.00000 0.02247 0.02240 3.13774 R18 2.02348 -0.00242 0.00000 -0.00086 -0.00086 2.02263 R19 2.82252 -0.01632 0.00000 -0.01641 -0.01641 2.80611 R20 2.02342 -0.00263 0.00000 -0.00095 -0.00095 2.02247 R21 2.04205 0.00473 0.00000 0.00199 0.00199 2.04404 R22 2.92474 -0.01289 0.00000 -0.00609 -0.00603 2.91871 R23 2.04879 0.00021 0.00000 -0.00056 -0.00074 2.04805 R24 2.04363 0.00023 0.00000 0.00011 0.00011 2.04374 R25 3.40494 -0.06479 0.00000 0.04093 0.04032 3.44526 R26 2.04867 -0.00013 0.00000 -0.00069 -0.00078 2.04790 R27 2.04344 -0.00032 0.00000 -0.00010 -0.00010 2.04333 A1 1.82816 0.03149 0.00000 -0.01042 -0.01160 1.81656 A2 1.89029 0.00171 0.00000 -0.00701 -0.00728 1.88302 A3 2.21458 -0.01922 0.00000 0.04565 0.04588 2.26045 A4 1.95427 -0.00159 0.00000 -0.00172 -0.00173 1.95254 A5 1.76515 0.01934 0.00000 -0.00781 -0.00830 1.75685 A6 1.79961 -0.00381 0.00000 -0.01783 -0.01781 1.78179 A7 1.79240 0.00724 0.00000 -0.02337 -0.02374 1.76866 A8 1.89188 0.00324 0.00000 -0.00510 -0.00545 1.88644 A9 1.75861 0.02149 0.00000 -0.00593 -0.00615 1.75246 A10 1.89517 -0.01334 0.00000 -0.00759 -0.00758 1.88759 A11 2.21644 -0.01954 0.00000 0.04532 0.04540 2.26184 A12 1.90824 0.00128 0.00000 -0.00706 -0.00676 1.90148 A13 1.77230 0.00632 0.00000 -0.02536 -0.02573 1.74657 A14 1.97359 -0.03503 0.00000 -0.00897 -0.00975 1.96384 A15 2.04077 0.03044 0.00000 -0.00102 -0.00011 2.04067 A16 2.25030 0.00785 0.00000 0.00685 0.00658 2.25688 A17 1.97097 -0.03328 0.00000 -0.00752 -0.00815 1.96282 A18 2.04356 0.02897 0.00000 -0.00192 -0.00131 2.04225 A19 2.24949 0.00728 0.00000 0.00586 0.00574 2.25523 A20 1.32321 -0.01495 0.00000 0.03999 0.04025 1.36346 A21 1.24729 -0.01126 0.00000 0.02402 0.02402 1.27131 A22 1.82027 0.00694 0.00000 -0.01564 -0.01558 1.80469 A23 1.90067 -0.01002 0.00000 -0.01242 -0.01263 1.88805 A24 1.85525 0.00604 0.00000 -0.01049 -0.01056 1.84469 A25 1.84045 0.01361 0.00000 -0.00741 -0.00775 1.83269 A26 2.18529 -0.02466 0.00000 0.04647 0.04642 2.23172 A27 1.85033 0.00763 0.00000 -0.00670 -0.00687 1.84346 A28 1.87952 0.02089 0.00000 -0.00718 -0.00751 1.87201 A29 2.15186 -0.00553 0.00000 0.00238 0.00254 2.15440 A30 2.25064 -0.01523 0.00000 0.00472 0.00489 2.25553 A31 1.87961 0.01940 0.00000 -0.00834 -0.00863 1.87098 A32 2.25075 -0.01426 0.00000 0.00546 0.00561 2.25636 A33 2.15171 -0.00503 0.00000 0.00284 0.00298 2.15469 A34 1.85715 0.00621 0.00000 -0.01319 -0.01341 1.84374 A35 1.80589 -0.00335 0.00000 -0.02237 -0.02253 1.78337 A36 1.88728 0.00387 0.00000 -0.00810 -0.00838 1.87890 A37 1.84161 0.01194 0.00000 -0.00921 -0.00954 1.83207 A38 2.18654 -0.02262 0.00000 0.04845 0.04847 2.23501 A39 1.85088 0.00674 0.00000 -0.00823 -0.00848 1.84240 A40 1.90682 -0.01088 0.00000 -0.00593 -0.00526 1.90156 A41 1.89301 0.00650 0.00000 0.00293 0.00262 1.89563 A42 1.81543 0.00172 0.00000 -0.01142 -0.01152 1.80391 A43 1.84161 0.00134 0.00000 0.00644 0.00676 1.84837 A44 2.07716 0.01472 0.00000 0.01641 0.01543 2.09258 A45 1.92474 -0.01366 0.00000 -0.00934 -0.00900 1.91574 A46 2.15592 0.00752 0.00000 0.03086 0.02976 2.18568 A47 1.81853 0.00092 0.00000 -0.01219 -0.01245 1.80608 A48 1.90987 -0.00845 0.00000 -0.00384 -0.00328 1.90659 A49 1.88799 0.00531 0.00000 0.00192 0.00179 1.88977 A50 2.06931 0.01360 0.00000 0.01572 0.01507 2.08438 A51 1.92546 -0.01266 0.00000 -0.00827 -0.00794 1.91752 A52 1.84731 0.00093 0.00000 0.00565 0.00575 1.85306 A53 2.18750 0.00286 0.00000 0.03696 0.03665 2.22415 D1 0.47669 -0.00683 0.00000 0.07493 0.07467 0.55136 D2 -2.85194 0.01007 0.00000 0.06007 0.05988 -2.79207 D3 -0.47588 0.00759 0.00000 -0.07351 -0.07327 -0.54915 D4 2.85601 -0.00761 0.00000 -0.05670 -0.05660 2.79941 D5 0.00105 -0.00022 0.00000 0.00026 0.00028 0.00134 D6 2.35948 -0.00776 0.00000 0.04829 0.04820 2.40768 D7 -2.07033 0.00393 0.00000 0.01586 0.01554 -2.05479 D8 -2.35849 0.00924 0.00000 -0.04586 -0.04567 -2.40416 D9 -0.00007 0.00169 0.00000 0.00217 0.00225 0.00219 D10 1.85331 0.01339 0.00000 -0.03026 -0.03041 1.82290 D11 2.07442 -0.00320 0.00000 -0.01386 -0.01359 2.06084 D12 -1.85034 -0.01074 0.00000 0.03417 0.03433 -1.81601 D13 0.00304 0.00095 0.00000 0.00174 0.00166 0.00471 D14 -1.86165 -0.01891 0.00000 0.02737 0.02715 -1.83450 D15 1.06187 0.00056 0.00000 0.00677 0.00667 1.06854 D16 0.28905 -0.01057 0.00000 0.04242 0.04212 0.33117 D17 -3.07061 0.00890 0.00000 0.02181 0.02164 -3.04897 D18 2.14501 -0.00698 0.00000 0.01489 0.01490 2.15991 D19 -1.21465 0.01249 0.00000 -0.00572 -0.00559 -1.22023 D20 0.86025 0.01988 0.00000 -0.04252 -0.04232 0.81793 D21 -1.07591 0.00576 0.00000 -0.01836 -0.01839 -1.09430 D22 -3.03386 -0.00181 0.00000 0.00416 0.00403 -3.02983 D23 -1.16806 0.02076 0.00000 -0.02346 -0.02321 -1.19127 D24 -3.10421 0.00664 0.00000 0.00070 0.00072 -3.10349 D25 1.22102 -0.00093 0.00000 0.02323 0.02314 1.24416 D26 -2.99747 -0.00095 0.00000 -0.00284 -0.00272 -3.00019 D27 1.34956 -0.01507 0.00000 0.02132 0.02121 1.37077 D28 -0.60839 -0.02265 0.00000 0.04384 0.04363 -0.56477 D29 -0.28917 0.00755 0.00000 -0.04639 -0.04623 -0.33540 D30 3.06720 -0.01392 0.00000 -0.02794 -0.02790 3.03930 D31 1.85848 0.02018 0.00000 -0.02732 -0.02687 1.83160 D32 -1.06834 -0.00129 0.00000 -0.00887 -0.00854 -1.07688 D33 -2.23892 0.01353 0.00000 -0.02934 -0.02946 -2.26838 D34 1.11745 -0.00795 0.00000 -0.01089 -0.01113 1.10632 D35 1.13907 -0.02296 0.00000 0.01734 0.01735 1.15641 D36 3.09728 -0.00838 0.00000 -0.00364 -0.00356 3.09373 D37 -1.19927 -0.00123 0.00000 -0.02252 -0.02238 -1.22165 D38 -0.92197 -0.01989 0.00000 0.03186 0.03192 -0.89006 D39 1.03624 -0.00530 0.00000 0.01089 0.01102 1.04726 D40 3.02287 0.00185 0.00000 -0.00799 -0.00780 3.01507 D41 2.98299 -0.00088 0.00000 -0.00181 -0.00173 2.98126 D42 -1.34198 0.01371 0.00000 -0.02279 -0.02263 -1.36461 D43 0.64465 0.02086 0.00000 -0.04167 -0.04145 0.60320 D44 1.91077 -0.00775 0.00000 0.02708 0.02752 1.93829 D45 -1.45255 0.00760 0.00000 0.00727 0.00757 -1.44498 D46 -1.86167 0.00472 0.00000 -0.01652 -0.01675 -1.87842 D47 1.50563 -0.00882 0.00000 0.00533 0.00517 1.51080 D48 0.60001 0.00419 0.00000 -0.04726 -0.04757 0.55244 D49 -0.66891 -0.00610 0.00000 0.02846 0.02864 -0.64027 D50 -1.13026 -0.00024 0.00000 -0.01770 -0.01740 -1.14766 D51 2.05906 -0.00230 0.00000 -0.01625 -0.01610 2.04296 D52 -3.13144 0.00246 0.00000 0.00574 0.00596 -3.12547 D53 0.05788 0.00041 0.00000 0.00720 0.00726 0.06515 D54 1.00412 -0.00311 0.00000 -0.01359 -0.01353 0.99059 D55 -2.08974 -0.00516 0.00000 -0.01214 -0.01223 -2.10197 D56 -1.09532 -0.00367 0.00000 0.00654 0.00715 -1.08817 D57 -3.09444 -0.00301 0.00000 0.00048 0.00053 -3.09391 D58 1.14000 0.00886 0.00000 0.01564 0.01543 1.15542 D59 3.06888 -0.00071 0.00000 0.00379 0.00447 3.07335 D60 1.06977 -0.00005 0.00000 -0.00228 -0.00215 1.06761 D61 -0.97898 0.01181 0.00000 0.01289 0.01274 -0.96624 D62 0.92556 -0.00876 0.00000 -0.01553 -0.01497 0.91060 D63 -1.07356 -0.00811 0.00000 -0.02160 -0.02159 -1.09514 D64 -3.12230 0.00376 0.00000 -0.00643 -0.00669 -3.12900 D65 -0.00018 -0.00070 0.00000 -0.00041 -0.00047 -0.00065 D66 -3.09162 -0.00316 0.00000 0.00052 0.00036 -3.09126 D67 3.09011 0.00196 0.00000 -0.00209 -0.00199 3.08812 D68 -0.00133 -0.00050 0.00000 -0.00116 -0.00116 -0.00249 D69 1.22156 -0.00420 0.00000 0.03110 0.03086 1.25243 D70 3.13264 -0.00057 0.00000 -0.00292 -0.00302 3.12962 D71 -0.99994 0.00355 0.00000 0.01412 0.01399 -0.98595 D72 -1.96668 -0.00229 0.00000 0.03035 0.03021 -1.93646 D73 -0.05560 0.00134 0.00000 -0.00367 -0.00367 -0.05927 D74 2.09501 0.00546 0.00000 0.01337 0.01334 2.10835 D75 -1.23811 -0.00523 0.00000 -0.03045 -0.03019 -1.26830 D76 0.99147 0.00687 0.00000 -0.02145 -0.02179 0.96968 D77 2.99623 0.00640 0.00000 -0.01574 -0.01575 2.98048 D78 0.97092 -0.01243 0.00000 -0.01468 -0.01437 0.95655 D79 -3.08268 -0.00033 0.00000 -0.00568 -0.00598 -3.08866 D80 -1.07792 -0.00079 0.00000 0.00003 0.00006 -1.07785 D81 3.11750 -0.00616 0.00000 0.00221 0.00249 3.11999 D82 -0.93610 0.00594 0.00000 0.01122 0.01088 -0.92521 D83 1.06866 0.00548 0.00000 0.01692 0.01693 1.08559 D84 0.56077 -0.01256 0.00000 0.04239 0.04281 0.60359 D85 2.59284 -0.00954 0.00000 0.04633 0.04688 2.63971 D86 -1.51875 -0.01628 0.00000 0.05104 0.05184 -1.46691 D87 0.00406 0.00130 0.00000 0.00164 0.00155 0.00560 D88 -2.12336 0.00293 0.00000 0.00637 0.00631 -2.11705 D89 2.02682 0.00213 0.00000 -0.00645 -0.00648 2.02034 D90 2.13000 -0.00217 0.00000 -0.00487 -0.00494 2.12506 D91 0.00259 -0.00055 0.00000 -0.00015 -0.00018 0.00240 D92 -2.13043 -0.00134 0.00000 -0.01297 -0.01297 -2.14339 D93 -2.02255 -0.00089 0.00000 0.00863 0.00858 -2.01398 D94 2.13322 0.00074 0.00000 0.01336 0.01334 2.14656 D95 0.00021 -0.00006 0.00000 0.00054 0.00055 0.00076 D96 -0.44926 0.01055 0.00000 -0.01881 -0.01899 -0.46825 D97 1.63137 0.01449 0.00000 -0.02716 -0.02777 1.60360 D98 -2.47998 0.00800 0.00000 -0.02218 -0.02253 -2.50251 Item Value Threshold Converged? Maximum Force 0.162591 0.000450 NO RMS Force 0.019274 0.000300 NO Maximum Displacement 0.101884 0.001800 NO RMS Displacement 0.020207 0.001200 NO Predicted change in Energy= 3.352518D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.175178 0.081488 0.107279 2 6 0 0.236093 0.825303 -1.005609 3 1 0 0.097661 1.158717 -2.021422 4 6 0 0.254091 -0.706398 -1.011441 5 1 0 0.124972 -1.038770 -2.028986 6 6 0 1.389182 -0.969840 -0.048588 7 6 0 1.364714 1.114265 -0.044898 8 8 0 1.779413 -2.005333 0.393017 9 8 0 1.732629 2.160830 0.393451 10 6 0 -1.258208 -1.338453 0.060762 11 6 0 -2.441908 -0.903842 -0.723831 12 6 0 -2.456657 0.756484 -0.714328 13 6 0 -1.281067 1.201515 0.076206 14 1 0 -1.274594 -2.418720 0.017009 15 1 0 -3.148876 -1.584667 -1.150766 16 1 0 -3.174067 1.430140 -1.134964 17 1 0 -1.318688 2.282168 0.048627 18 6 0 -0.909053 -0.986581 1.524009 19 1 0 -0.011910 -1.522891 1.810531 20 1 0 -1.695308 -1.360036 2.165860 21 6 0 -0.919788 0.836521 1.532842 22 1 0 -0.024151 1.372826 1.823735 23 1 0 -1.709211 1.196193 2.178304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356232 0.000000 3 H 3.163521 1.078056 0.000000 4 C 2.358574 1.531817 2.126778 0.000000 5 H 3.165746 2.129416 2.197669 1.078212 0.000000 6 C 1.321882 2.338384 3.176611 1.511595 2.350523 7 C 1.321604 1.510049 2.348201 2.341474 3.179485 8 O 2.143151 3.514326 4.320766 2.446700 3.088288 9 O 2.145089 2.445531 3.083661 3.518635 4.323216 10 C 3.715715 2.837591 3.522744 1.958613 2.523895 11 C 4.793652 3.200161 3.519560 2.718477 2.882795 12 C 4.752321 2.709333 2.897383 3.094585 3.408235 13 C 3.633325 1.900956 2.510531 2.679518 3.380481 14 H 4.261468 3.721774 4.340085 2.515280 2.837101 15 H 5.718767 4.157769 4.338686 3.517237 3.433272 16 H 5.654773 3.465798 3.400541 4.041327 4.216450 17 H 4.129592 2.377228 2.748325 3.539619 4.174836 18 C 3.558141 3.315607 4.264488 2.803554 3.700771 19 H 3.202882 3.675074 4.678343 2.949737 3.872338 20 H 4.614803 4.308623 5.205015 3.784527 4.584033 21 C 3.490146 2.789251 3.711038 3.198745 4.158709 22 H 3.074219 2.893561 3.853039 3.526871 4.547691 23 H 4.540946 3.749543 4.572078 4.201058 5.104957 6 7 8 9 10 6 C 0.000000 7 C 2.084251 0.000000 8 O 1.191445 3.177362 0.000000 9 O 3.180321 1.192816 4.166425 0.000000 10 C 2.675165 3.592591 3.127661 4.615276 0.000000 11 C 3.890701 4.361659 4.503352 5.297857 1.485132 12 C 4.267772 3.896026 5.176691 4.555160 2.534917 13 C 3.443919 2.649987 4.444185 3.178567 2.540118 14 H 3.033027 4.410414 3.104711 5.491572 1.081276 15 H 4.710284 5.373981 5.181531 6.343693 2.258992 16 H 5.269095 4.678520 6.218856 5.190918 3.572868 17 H 4.232914 2.928035 5.300895 3.073135 3.621146 18 C 2.784820 3.470596 3.089473 4.261788 1.544932 19 H 2.392749 3.506038 2.334724 4.315244 2.156147 20 H 3.817081 4.513684 3.953867 5.223857 2.150107 21 C 3.330946 2.790224 4.081791 3.176054 2.648030 22 H 3.315296 2.342560 4.088001 2.398528 3.461504 23 H 4.387572 3.794517 5.060387 3.995308 3.333440 11 12 13 14 15 11 C 0.000000 12 C 1.660419 0.000000 13 C 2.533800 1.484928 0.000000 14 H 2.050931 3.466128 3.620724 0.000000 15 H 1.070327 2.480047 3.571692 2.360567 0.000000 16 H 2.480436 1.070245 2.258906 4.443958 3.014954 17 H 3.465397 2.050558 1.081659 4.701200 4.443033 18 C 2.721998 3.231642 2.649961 2.110850 3.539624 19 H 3.565263 4.188944 3.470018 2.369303 4.314354 20 H 3.019244 3.654421 3.331635 2.432153 3.628130 21 C 3.230834 2.723628 1.544517 3.608355 4.246497 22 H 4.185554 3.569136 2.159408 4.382201 5.230519 23 H 3.656417 3.019825 2.145263 4.234109 4.570397 16 17 18 19 20 16 H 0.000000 17 H 2.359931 0.000000 18 C 4.247467 3.609608 0.000000 19 H 5.234078 4.392089 1.083784 0.000000 20 H 4.568069 4.229677 1.081498 1.728180 0.000000 21 C 3.542789 2.109955 1.823155 2.543261 2.413919 22 H 4.321939 2.377758 2.537655 2.895773 3.221545 23 H 3.630190 2.422266 2.415132 3.226377 2.556298 21 22 23 21 C 0.000000 22 H 1.083701 0.000000 23 H 1.081284 1.730996 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.199437 0.123588 -0.122577 2 6 0 -0.264279 -0.826840 -1.073197 3 1 0 -0.086456 -1.202780 -2.067809 4 6 0 -0.140086 0.699282 -1.117825 5 1 0 0.090184 0.986863 -2.131143 6 6 0 -1.310597 1.094123 -0.246663 7 6 0 -1.479304 -0.982521 -0.190175 8 8 0 -1.633360 2.173887 0.139956 9 8 0 -1.972235 -1.977384 0.245801 10 6 0 1.345346 1.224853 0.045546 11 6 0 2.535819 0.660762 -0.640159 12 6 0 2.396246 -0.992988 -0.588957 13 6 0 1.132055 -1.305053 0.124800 14 1 0 1.464595 2.297324 -0.023340 15 1 0 3.330888 1.261233 -1.031182 16 1 0 3.075974 -1.741534 -0.939775 17 1 0 1.071409 -2.385009 0.126495 18 6 0 0.863499 0.951607 1.487758 19 1 0 0.001945 1.575540 1.695171 20 1 0 1.634020 1.272114 2.175661 21 6 0 0.704931 -0.863830 1.541987 22 1 0 -0.254636 -1.307592 1.780131 23 1 0 1.410542 -1.273261 2.251673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569468 0.8727846 0.6869247 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.0108207760 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.003604 0.003036 0.004201 Ang= 0.72 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.451193060 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000338994 0.001066423 0.022516694 2 6 -0.071951298 -0.050295370 0.065152038 3 1 0.011002211 0.026219947 0.014372843 4 6 -0.058548026 0.023336179 0.059219677 5 1 0.014709003 -0.025547511 0.013406061 6 6 0.032197148 -0.115271647 -0.060330371 7 6 0.030030723 0.117600007 -0.056914761 8 8 -0.016706472 -0.021920205 0.010668151 9 8 -0.018880525 0.018675215 0.009402569 10 6 0.028750403 -0.024903340 -0.051313326 11 6 0.010436870 0.190286735 0.035167921 12 6 0.014260952 -0.190079859 0.031119874 13 6 0.029966507 0.051242184 -0.053216679 14 1 0.016356174 -0.003875604 -0.005455494 15 1 0.001956598 0.004746777 -0.005372613 16 1 0.002154830 -0.004720073 -0.005137101 17 1 0.008676628 0.005061562 0.000144699 18 6 -0.015592542 0.072106628 -0.009818821 19 1 0.000907253 0.014816670 -0.001114097 20 1 -0.004511055 0.009071877 0.000043111 21 6 -0.012297310 -0.075068487 -0.012348809 22 1 0.000435793 -0.013456855 -0.000181423 23 1 -0.003692859 -0.009091254 -0.000010144 ------------------------------------------------------------------- Cartesian Forces: Max 0.190286735 RMS 0.047776485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.161280755 RMS 0.019482636 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 --- 0.00473 0.00579 0.00765 0.01348 0.01541 Eigenvalues --- 0.01872 0.02001 0.02274 0.02448 0.02592 Eigenvalues --- 0.03030 0.03395 0.03613 0.03703 0.03915 Eigenvalues --- 0.04090 0.04237 0.04798 0.04879 0.05196 Eigenvalues --- 0.05354 0.05439 0.05469 0.05857 0.06044 Eigenvalues --- 0.06232 0.06572 0.08239 0.08435 0.08649 Eigenvalues --- 0.10966 0.11648 0.11962 0.13637 0.15261 Eigenvalues --- 0.15958 0.15973 0.16514 0.17922 0.18881 Eigenvalues --- 0.19210 0.20573 0.23196 0.25288 0.25754 Eigenvalues --- 0.26992 0.29533 0.29720 0.31726 0.32481 Eigenvalues --- 0.34204 0.35824 0.35825 0.35877 0.35885 Eigenvalues --- 0.36016 0.36021 0.37070 0.37070 0.51911 Eigenvalues --- 0.54377 1.01713 1.033721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D68 D66 D67 D74 D72 1 0.60635 0.30662 0.29059 -0.28317 -0.28255 D73 D51 D55 D53 D70 1 -0.27926 -0.26821 -0.26794 -0.26474 0.01365 QST in optimization variable space. Eigenvectors 1 and 19 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06868 -0.06868 -0.18949 0.04879 2 R2 0.06829 -0.06829 0.00436 0.00579 3 R3 -0.00197 0.00197 -0.00183 0.00765 4 R4 -0.00388 0.00388 -0.00008 0.01348 5 R5 -0.00390 0.00390 -0.00044 0.01541 6 R6 -0.27628 0.27628 0.00161 0.01872 7 R7 -0.00187 0.00187 -0.01724 0.02001 8 R8 -0.00301 0.00301 -0.00200 0.02274 9 R9 -0.31190 0.31190 -0.00068 0.02448 10 R10 -0.00012 0.00012 0.00065 0.02592 11 R11 0.00112 -0.00112 0.00080 0.03030 12 R12 0.27545 -0.27545 0.00871 0.03395 13 R13 0.24488 -0.24488 0.00365 0.03613 14 R14 0.01425 -0.01425 0.00667 0.03703 15 R15 0.00104 -0.00104 0.00072 0.03915 16 R16 -0.00610 0.00610 0.00380 0.04090 17 R17 -0.32110 0.32110 -0.00168 0.04237 18 R18 -0.00065 0.00065 -0.00299 0.04798 19 R19 0.01348 -0.01348 -0.00031 0.00473 20 R20 -0.00071 0.00071 0.00506 0.05196 21 R21 0.00130 -0.00130 0.00266 0.05354 22 R22 -0.00652 0.00652 -0.00707 0.05439 23 R23 0.00123 -0.00123 -0.00390 0.05469 24 R24 0.00006 -0.00006 -0.00162 0.05857 25 R25 -0.22652 0.22652 0.00003 0.06044 26 R26 0.00071 -0.00071 0.00018 0.06232 27 R27 -0.00009 0.00009 0.00017 0.06572 28 A1 0.09024 -0.09024 -0.00761 0.08239 29 A2 0.03389 -0.03389 -0.00745 0.08435 30 A3 -0.13205 0.13205 -0.00792 0.08649 31 A4 -0.01354 0.01354 0.00658 0.10966 32 A5 0.04570 -0.04570 -0.01680 0.11648 33 A6 0.03931 -0.03931 -0.00992 0.11962 34 A7 0.06611 -0.06611 0.00511 0.13637 35 A8 0.03522 -0.03522 -0.03283 0.15261 36 A9 0.04400 -0.04400 -0.00027 0.15958 37 A10 -0.00415 0.00415 -0.00278 0.15973 38 A11 -0.13154 0.13154 -0.03949 0.16514 39 A12 -0.00051 0.00051 -0.00467 0.17922 40 A13 0.07065 -0.07065 -0.00230 0.18881 41 A14 -0.03634 0.03634 -0.01898 0.19210 42 A15 0.05691 -0.05691 0.04519 0.20573 43 A16 0.00020 -0.00020 0.00097 0.23196 44 A17 -0.03694 0.03694 0.00892 0.25288 45 A18 0.05803 -0.05803 -0.00583 0.25754 46 A19 -0.00021 0.00021 0.00015 0.26992 47 A20 -0.08219 0.08219 -0.00065 0.29533 48 A21 -0.04898 0.04898 -0.00530 0.29720 49 A22 0.04989 -0.04989 -0.00830 0.31726 50 A23 -0.00126 0.00126 -0.00006 0.32481 51 A24 0.02261 -0.02261 -0.00095 0.34204 52 A25 0.05005 -0.05005 -0.00014 0.35824 53 A26 -0.14410 0.14410 0.00013 0.35825 54 A27 0.03568 -0.03568 -0.00422 0.35877 55 A28 0.05230 -0.05230 -0.00025 0.35885 56 A29 -0.01402 0.01402 0.00235 0.36016 57 A30 -0.03717 0.03717 -0.00008 0.36021 58 A31 0.05122 -0.05122 -0.00148 0.37070 59 A32 -0.03653 0.03653 -0.00007 0.37070 60 A33 -0.01360 0.01360 0.03711 0.51911 61 A34 0.04179 -0.04179 0.00176 0.54377 62 A35 0.03948 -0.03948 0.00118 1.01713 63 A36 0.01409 -0.01409 0.00206 1.03372 64 A37 0.04928 -0.04928 0.000001000.00000 65 A38 -0.14255 0.14255 0.000001000.00000 66 A39 0.03534 -0.03534 0.000001000.00000 67 A40 -0.01001 0.01001 0.000001000.00000 68 A41 0.00190 -0.00190 0.000001000.00000 69 A42 0.03351 -0.03351 0.000001000.00000 70 A43 -0.00937 0.00937 0.000001000.00000 71 A44 -0.00260 0.00260 0.000001000.00000 72 A45 -0.01242 0.01242 0.000001000.00000 73 A46 -0.04298 0.04298 0.000001000.00000 74 A47 0.03482 -0.03482 0.000001000.00000 75 A48 -0.00795 0.00795 0.000001000.00000 76 A49 -0.00086 0.00086 0.000001000.00000 77 A50 -0.00621 0.00621 0.000001000.00000 78 A51 -0.01157 0.01157 0.000001000.00000 79 A52 -0.00739 0.00739 0.000001000.00000 80 A53 -0.06769 0.06769 0.000001000.00000 81 D1 -0.16352 0.16352 0.000001000.00000 82 D2 -0.06933 0.06933 0.000001000.00000 83 D3 0.16415 -0.16415 0.000001000.00000 84 D4 0.07188 -0.07188 0.000001000.00000 85 D5 0.00061 -0.00061 0.000001000.00000 86 D6 -0.10829 0.10829 0.000001000.00000 87 D7 -0.01565 0.01565 0.000001000.00000 88 D8 0.10981 -0.10981 0.000001000.00000 89 D9 0.00092 -0.00092 0.000001000.00000 90 D10 0.09355 -0.09355 0.000001000.00000 91 D11 0.01821 -0.01821 0.000001000.00000 92 D12 -0.09069 0.09069 0.000001000.00000 93 D13 0.00195 -0.00195 0.000001000.00000 94 D14 -0.10930 0.10930 0.000001000.00000 95 D15 0.00479 -0.00479 0.000001000.00000 96 D16 -0.11031 0.11031 0.000001000.00000 97 D17 0.00377 -0.00377 0.000001000.00000 98 D18 -0.04094 0.04094 0.000001000.00000 99 D19 0.07315 -0.07315 0.000001000.00000 100 D20 0.13866 -0.13866 0.000001000.00000 101 D21 0.05649 -0.05649 0.000001000.00000 102 D22 -0.00430 0.00430 0.000001000.00000 103 D23 0.08377 -0.08377 0.000001000.00000 104 D24 0.00161 -0.00161 0.000001000.00000 105 D25 -0.05918 0.05918 0.000001000.00000 106 D26 0.00763 -0.00763 0.000001000.00000 107 D27 -0.07454 0.07454 0.000001000.00000 108 D28 -0.13533 0.13533 0.000001000.00000 109 D29 0.10888 -0.10888 0.000001000.00000 110 D30 -0.00723 0.00723 0.000001000.00000 111 D31 0.10871 -0.10871 0.000001000.00000 112 D32 -0.00740 0.00740 0.000001000.00000 113 D33 0.08319 -0.08319 0.000001000.00000 114 D34 -0.03293 0.03293 0.000001000.00000 115 D35 -0.08218 0.08218 0.000001000.00000 116 D36 -0.00452 0.00452 0.000001000.00000 117 D37 0.04637 -0.04637 0.000001000.00000 118 D38 -0.12150 0.12150 0.000001000.00000 119 D39 -0.04384 0.04384 0.000001000.00000 120 D40 0.00705 -0.00705 0.000001000.00000 121 D41 -0.00832 0.00832 0.000001000.00000 122 D42 0.06934 -0.06934 0.000001000.00000 123 D43 0.12024 -0.12024 0.000001000.00000 124 D44 -0.08157 0.08157 0.000001000.00000 125 D45 0.02814 -0.02814 0.000001000.00000 126 D46 0.05881 -0.05881 0.000001000.00000 127 D47 -0.04846 0.04846 0.000001000.00000 128 D48 0.08842 -0.08842 0.000001000.00000 129 D49 -0.06976 0.06976 0.000001000.00000 130 D50 0.04083 -0.04083 0.000001000.00000 131 D51 0.01970 -0.01970 0.000001000.00000 132 D52 0.00376 -0.00376 0.000001000.00000 133 D53 -0.01737 0.01737 0.000001000.00000 134 D54 0.01589 -0.01589 0.000001000.00000 135 D55 -0.00524 0.00524 0.000001000.00000 136 D56 -0.03348 0.03348 0.000001000.00000 137 D57 -0.01809 0.01809 0.000001000.00000 138 D58 -0.02134 0.02134 0.000001000.00000 139 D59 -0.01661 0.01661 0.000001000.00000 140 D60 -0.00122 0.00122 0.000001000.00000 141 D61 -0.00446 0.00446 0.000001000.00000 142 D62 -0.00948 0.00948 0.000001000.00000 143 D63 0.00591 -0.00591 0.000001000.00000 144 D64 0.00266 -0.00266 0.000001000.00000 145 D65 -0.00050 0.00050 0.000001000.00000 146 D66 -0.02483 0.02483 0.000001000.00000 147 D67 0.02339 -0.02339 0.000001000.00000 148 D68 -0.00094 0.00094 0.000001000.00000 149 D69 -0.07966 0.07966 0.000001000.00000 150 D70 -0.00209 0.00209 0.000001000.00000 151 D71 -0.01430 0.01430 0.000001000.00000 152 D72 -0.05809 0.05809 0.000001000.00000 153 D73 0.01949 -0.01949 0.000001000.00000 154 D74 0.00728 -0.00728 0.000001000.00000 155 D75 0.05919 -0.05919 0.000001000.00000 156 D76 0.06913 -0.06913 0.000001000.00000 157 D77 0.05571 -0.05571 0.000001000.00000 158 D78 0.00139 -0.00139 0.000001000.00000 159 D79 0.01133 -0.01133 0.000001000.00000 160 D80 -0.00209 0.00209 0.000001000.00000 161 D81 -0.00597 0.00597 0.000001000.00000 162 D82 0.00397 -0.00397 0.000001000.00000 163 D83 -0.00945 0.00945 0.000001000.00000 164 D84 -0.09195 0.09195 0.000001000.00000 165 D85 -0.09959 0.09959 0.000001000.00000 166 D86 -0.12698 0.12698 0.000001000.00000 167 D87 0.00246 -0.00246 0.000001000.00000 168 D88 -0.01144 0.01144 0.000001000.00000 169 D89 0.01431 -0.01431 0.000001000.00000 170 D90 0.01510 -0.01510 0.000001000.00000 171 D91 0.00121 -0.00121 0.000001000.00000 172 D92 0.02696 -0.02696 0.000001000.00000 173 D93 -0.01151 0.01151 0.000001000.00000 174 D94 -0.02540 0.02540 0.000001000.00000 175 D95 0.00035 -0.00035 0.000001000.00000 176 D96 0.05149 -0.05149 0.000001000.00000 177 D97 0.08742 -0.08742 0.000001000.00000 178 D98 0.06041 -0.06041 0.000001000.00000 RFO step: Lambda0=2.154535957D-01 Lambda=-3.95709048D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.02049085 RMS(Int)= 0.00057702 Iteration 2 RMS(Cart)= 0.00052968 RMS(Int)= 0.00029629 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00029629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49800 0.06240 0.00000 -0.00849 -0.00837 2.48963 R2 2.49747 0.06320 0.00000 -0.00823 -0.00802 2.48945 R3 2.03723 -0.00685 0.00000 -0.00215 -0.00215 2.03508 R4 2.89472 0.02542 0.00000 0.01132 0.01178 2.90650 R5 2.85358 -0.00481 0.00000 -0.00164 -0.00161 2.85197 R6 3.59229 -0.05563 0.00000 0.08798 0.08809 3.68038 R7 2.03752 -0.00654 0.00000 -0.00209 -0.00209 2.03544 R8 2.85650 -0.00474 0.00000 -0.00257 -0.00276 2.85374 R9 3.70124 -0.05990 0.00000 0.10263 0.10239 3.80363 R10 2.25151 0.00551 0.00000 0.00125 0.00178 2.25329 R11 2.25410 0.00327 0.00000 0.00046 0.00074 2.25484 R12 4.41199 0.00582 0.00000 -0.16363 -0.16359 4.24840 R13 4.53256 0.00642 0.00000 -0.14353 -0.14365 4.38891 R14 2.80649 -0.01572 0.00000 -0.01554 -0.01556 2.79093 R15 2.04332 0.00384 0.00000 0.00135 0.00135 2.04466 R16 2.91950 -0.01339 0.00000 -0.00445 -0.00438 2.91512 R17 3.13774 -0.16128 0.00000 0.04104 0.04100 3.17873 R18 2.02263 -0.00217 0.00000 -0.00057 -0.00057 2.02205 R19 2.80611 -0.01680 0.00000 -0.01597 -0.01597 2.79014 R20 2.02247 -0.00240 0.00000 -0.00066 -0.00066 2.02181 R21 2.04404 0.00475 0.00000 0.00162 0.00162 2.04566 R22 2.91871 -0.01255 0.00000 -0.00426 -0.00423 2.91448 R23 2.04805 0.00061 0.00000 -0.00039 -0.00057 2.04748 R24 2.04374 0.00017 0.00000 0.00003 0.00003 2.04377 R25 3.44526 -0.06523 0.00000 0.05113 0.05050 3.49576 R26 2.04790 0.00055 0.00000 -0.00039 -0.00049 2.04740 R27 2.04333 -0.00033 0.00000 -0.00012 -0.00012 2.04321 A1 1.81656 0.02907 0.00000 -0.01740 -0.01836 1.79821 A2 1.88302 0.00156 0.00000 -0.00851 -0.00873 1.87429 A3 2.26045 -0.02104 0.00000 0.04642 0.04666 2.30711 A4 1.95254 -0.00183 0.00000 -0.00141 -0.00145 1.95109 A5 1.75685 0.02053 0.00000 -0.00985 -0.01029 1.74656 A6 1.78179 -0.00288 0.00000 -0.01658 -0.01658 1.76521 A7 1.76866 0.00828 0.00000 -0.02375 -0.02415 1.74450 A8 1.88644 0.00318 0.00000 -0.00690 -0.00719 1.87925 A9 1.75246 0.02222 0.00000 -0.00813 -0.00830 1.74416 A10 1.88759 -0.01294 0.00000 -0.00540 -0.00541 1.88219 A11 2.26184 -0.02120 0.00000 0.04617 0.04626 2.30810 A12 1.90148 0.00109 0.00000 -0.00636 -0.00607 1.89541 A13 1.74657 0.00705 0.00000 -0.02569 -0.02606 1.72050 A14 1.96384 -0.03380 0.00000 -0.00522 -0.00597 1.95786 A15 2.04067 0.02980 0.00000 -0.00499 -0.00407 2.03659 A16 2.25688 0.00797 0.00000 0.00658 0.00626 2.26314 A17 1.96282 -0.03240 0.00000 -0.00401 -0.00462 1.95820 A18 2.04225 0.02856 0.00000 -0.00596 -0.00536 2.03688 A19 2.25523 0.00751 0.00000 0.00595 0.00579 2.26102 A20 1.36346 -0.01547 0.00000 0.03966 0.04003 1.40349 A21 1.27131 -0.01136 0.00000 0.02355 0.02360 1.29491 A22 1.80469 0.00889 0.00000 -0.01863 -0.01849 1.78620 A23 1.88805 -0.00963 0.00000 -0.01009 -0.01031 1.87773 A24 1.84469 0.00494 0.00000 -0.01182 -0.01181 1.83289 A25 1.83269 0.01406 0.00000 -0.00803 -0.00840 1.82429 A26 2.23172 -0.02683 0.00000 0.04865 0.04857 2.28029 A27 1.84346 0.00845 0.00000 -0.00737 -0.00758 1.83587 A28 1.87201 0.02130 0.00000 -0.00831 -0.00867 1.86334 A29 2.15440 -0.00596 0.00000 0.00207 0.00225 2.15665 A30 2.25553 -0.01519 0.00000 0.00611 0.00630 2.26183 A31 1.87098 0.01990 0.00000 -0.00930 -0.00963 1.86135 A32 2.25636 -0.01430 0.00000 0.00669 0.00687 2.26323 A33 2.15469 -0.00547 0.00000 0.00251 0.00266 2.15735 A34 1.84374 0.00857 0.00000 -0.01606 -0.01622 1.82751 A35 1.78337 -0.00269 0.00000 -0.02128 -0.02145 1.76192 A36 1.87890 0.00296 0.00000 -0.00921 -0.00943 1.86947 A37 1.83207 0.01246 0.00000 -0.00960 -0.00996 1.82211 A38 2.23501 -0.02501 0.00000 0.04996 0.04996 2.28497 A39 1.84240 0.00758 0.00000 -0.00863 -0.00892 1.83348 A40 1.90156 -0.01175 0.00000 -0.00508 -0.00445 1.89711 A41 1.89563 0.00630 0.00000 0.00257 0.00234 1.89797 A42 1.80391 0.00231 0.00000 -0.01093 -0.01105 1.79286 A43 1.84837 0.00134 0.00000 0.00859 0.00890 1.85727 A44 2.09258 0.01499 0.00000 0.01049 0.00952 2.10210 A45 1.91574 -0.01344 0.00000 -0.00647 -0.00616 1.90959 A46 2.18568 0.00873 0.00000 0.03045 0.02938 2.21506 A47 1.80608 0.00147 0.00000 -0.01183 -0.01209 1.79399 A48 1.90659 -0.00942 0.00000 -0.00359 -0.00305 1.90354 A49 1.88977 0.00524 0.00000 0.00233 0.00223 1.89201 A50 2.08438 0.01414 0.00000 0.01101 0.01036 2.09474 A51 1.91752 -0.01255 0.00000 -0.00576 -0.00544 1.91208 A52 1.85306 0.00077 0.00000 0.00696 0.00706 1.86012 A53 2.22415 0.00367 0.00000 0.03783 0.03753 2.26168 D1 0.55136 -0.00873 0.00000 0.06984 0.06947 0.62083 D2 -2.79207 0.01010 0.00000 0.05419 0.05385 -2.73821 D3 -0.54915 0.00954 0.00000 -0.06860 -0.06824 -0.61739 D4 2.79941 -0.00754 0.00000 -0.05155 -0.05131 2.74810 D5 0.00134 -0.00025 0.00000 0.00002 0.00006 0.00140 D6 2.40768 -0.00894 0.00000 0.04676 0.04670 2.45438 D7 -2.05479 0.00375 0.00000 0.01422 0.01392 -2.04087 D8 -2.40416 0.01047 0.00000 -0.04480 -0.04463 -2.44879 D9 0.00219 0.00177 0.00000 0.00194 0.00201 0.00419 D10 1.82290 0.01446 0.00000 -0.03061 -0.03077 1.79213 D11 2.06084 -0.00304 0.00000 -0.01305 -0.01278 2.04806 D12 -1.81601 -0.01174 0.00000 0.03369 0.03386 -1.78215 D13 0.00471 0.00095 0.00000 0.00115 0.00108 0.00578 D14 -1.83450 -0.02068 0.00000 0.02807 0.02794 -1.80656 D15 1.06854 0.00116 0.00000 0.00641 0.00634 1.07488 D16 0.33117 -0.01177 0.00000 0.04055 0.04032 0.37149 D17 -3.04897 0.01006 0.00000 0.01889 0.01871 -3.03026 D18 2.15991 -0.00746 0.00000 0.01474 0.01484 2.17475 D19 -1.22023 0.01437 0.00000 -0.00692 -0.00676 -1.22700 D20 0.81793 0.02156 0.00000 -0.04288 -0.04265 0.77528 D21 -1.09430 0.00618 0.00000 -0.01919 -0.01921 -1.11351 D22 -3.02983 -0.00211 0.00000 0.00262 0.00252 -3.02731 D23 -1.19127 0.02209 0.00000 -0.02340 -0.02313 -1.21440 D24 -3.10349 0.00671 0.00000 0.00029 0.00030 -3.10319 D25 1.24416 -0.00158 0.00000 0.02210 0.02204 1.26620 D26 -3.00019 -0.00105 0.00000 -0.00234 -0.00220 -3.00239 D27 1.37077 -0.01643 0.00000 0.02135 0.02123 1.39200 D28 -0.56477 -0.02472 0.00000 0.04316 0.04297 -0.52180 D29 -0.33540 0.00869 0.00000 -0.04414 -0.04404 -0.37944 D30 3.03930 -0.01520 0.00000 -0.02410 -0.02405 3.01526 D31 1.83160 0.02189 0.00000 -0.02758 -0.02720 1.80441 D32 -1.07688 -0.00200 0.00000 -0.00754 -0.00720 -1.08408 D33 -2.26838 0.01464 0.00000 -0.02959 -0.02981 -2.29819 D34 1.10632 -0.00925 0.00000 -0.00955 -0.00982 1.09650 D35 1.15641 -0.02443 0.00000 0.01881 0.01885 1.17526 D36 3.09373 -0.00843 0.00000 -0.00228 -0.00219 3.09154 D37 -1.22165 -0.00070 0.00000 -0.02075 -0.02065 -1.24230 D38 -0.89006 -0.02163 0.00000 0.03348 0.03356 -0.85649 D39 1.04726 -0.00563 0.00000 0.01240 0.01253 1.05979 D40 3.01507 0.00210 0.00000 -0.00608 -0.00593 3.00914 D41 2.98126 -0.00106 0.00000 -0.00136 -0.00127 2.97999 D42 -1.36461 0.01494 0.00000 -0.02245 -0.02230 -1.38691 D43 0.60320 0.02267 0.00000 -0.04092 -0.04076 0.56244 D44 1.93829 -0.00898 0.00000 0.02781 0.02825 1.96654 D45 -1.44498 0.00863 0.00000 0.00710 0.00738 -1.43760 D46 -1.87842 0.00544 0.00000 -0.01689 -0.01711 -1.89553 D47 1.51080 -0.01019 0.00000 0.00528 0.00513 1.51593 D48 0.55244 0.00508 0.00000 -0.04586 -0.04628 0.50616 D49 -0.64027 -0.00718 0.00000 0.02781 0.02808 -0.61219 D50 -1.14766 0.00074 0.00000 -0.01640 -0.01603 -1.16369 D51 2.04296 -0.00181 0.00000 -0.01397 -0.01378 2.02918 D52 -3.12547 0.00256 0.00000 0.00507 0.00531 -3.12016 D53 0.06515 0.00001 0.00000 0.00751 0.00757 0.07272 D54 0.99059 -0.00325 0.00000 -0.01612 -0.01606 0.97453 D55 -2.10197 -0.00580 0.00000 -0.01368 -0.01381 -2.11578 D56 -1.08817 -0.00429 0.00000 0.01057 0.01117 -1.07700 D57 -3.09391 -0.00301 0.00000 0.00173 0.00177 -3.09214 D58 1.15542 0.00844 0.00000 0.01341 0.01320 1.16862 D59 3.07335 -0.00134 0.00000 0.01210 0.01281 3.08616 D60 1.06761 -0.00005 0.00000 0.00326 0.00340 1.07101 D61 -0.96624 0.01140 0.00000 0.01493 0.01484 -0.95140 D62 0.91060 -0.00930 0.00000 -0.00915 -0.00858 0.90201 D63 -1.09514 -0.00801 0.00000 -0.01800 -0.01799 -1.11314 D64 -3.12900 0.00344 0.00000 -0.00632 -0.00656 -3.13555 D65 -0.00065 -0.00058 0.00000 -0.00021 -0.00028 -0.00093 D66 -3.09126 -0.00370 0.00000 0.00203 0.00186 -3.08940 D67 3.08812 0.00261 0.00000 -0.00302 -0.00292 3.08521 D68 -0.00249 -0.00050 0.00000 -0.00078 -0.00078 -0.00327 D69 1.25243 -0.00554 0.00000 0.03029 0.03000 1.28243 D70 3.12962 -0.00064 0.00000 -0.00272 -0.00283 3.12679 D71 -0.98595 0.00364 0.00000 0.01595 0.01583 -0.97012 D72 -1.93646 -0.00304 0.00000 0.02839 0.02821 -1.90825 D73 -0.05927 0.00187 0.00000 -0.00462 -0.00462 -0.06389 D74 2.10835 0.00615 0.00000 0.01405 0.01404 2.12238 D75 -1.26830 -0.00457 0.00000 -0.02799 -0.02775 -1.29605 D76 0.96968 0.00797 0.00000 -0.02427 -0.02461 0.94507 D77 2.98048 0.00672 0.00000 -0.01666 -0.01666 2.96382 D78 0.95655 -0.01211 0.00000 -0.01528 -0.01502 0.94153 D79 -3.08866 0.00043 0.00000 -0.01156 -0.01187 -3.10053 D80 -1.07785 -0.00082 0.00000 -0.00395 -0.00392 -1.08178 D81 3.11999 -0.00599 0.00000 0.00331 0.00357 3.12356 D82 -0.92521 0.00655 0.00000 0.00704 0.00671 -0.91850 D83 1.08559 0.00531 0.00000 0.01465 0.01466 1.10025 D84 0.60359 -0.01196 0.00000 0.04257 0.04288 0.64647 D85 2.63971 -0.00968 0.00000 0.04760 0.04810 2.68781 D86 -1.46691 -0.01577 0.00000 0.05424 0.05491 -1.41200 D87 0.00560 0.00124 0.00000 0.00070 0.00062 0.00622 D88 -2.11705 0.00349 0.00000 0.00805 0.00798 -2.10907 D89 2.02034 0.00253 0.00000 -0.00522 -0.00527 2.01507 D90 2.12506 -0.00286 0.00000 -0.00833 -0.00836 2.11670 D91 0.00240 -0.00061 0.00000 -0.00097 -0.00100 0.00140 D92 -2.14339 -0.00157 0.00000 -0.01425 -0.01424 -2.15764 D93 -2.01398 -0.00132 0.00000 0.00618 0.00616 -2.00782 D94 2.14656 0.00093 0.00000 0.01353 0.01351 2.16007 D95 0.00076 -0.00003 0.00000 0.00026 0.00027 0.00103 D96 -0.46825 0.01005 0.00000 -0.01897 -0.01907 -0.48732 D97 1.60360 0.01417 0.00000 -0.03013 -0.03065 1.57295 D98 -2.50251 0.00821 0.00000 -0.02363 -0.02394 -2.52645 Item Value Threshold Converged? Maximum Force 0.161281 0.000450 NO RMS Force 0.019483 0.000300 NO Maximum Displacement 0.092432 0.001800 NO RMS Displacement 0.020427 0.001200 NO Predicted change in Energy= 4.287188D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.176415 0.084984 0.088004 2 6 0 0.252185 0.835239 -1.029934 3 1 0 0.095544 1.158068 -2.045312 4 6 0 0.268831 -0.702719 -1.033971 5 1 0 0.120844 -1.028665 -2.049855 6 6 0 1.376065 -0.953855 -0.038249 7 6 0 1.356759 1.108508 -0.038510 8 8 0 1.749779 -1.979310 0.441930 9 8 0 1.715741 2.144372 0.432516 10 6 0 -1.284155 -1.339166 0.077112 11 6 0 -2.445261 -0.917129 -0.732173 12 6 0 -2.456155 0.764932 -0.724645 13 6 0 -1.300938 1.191772 0.089765 14 1 0 -1.298824 -2.420016 0.029699 15 1 0 -3.141418 -1.601665 -1.170039 16 1 0 -3.158837 1.445376 -1.158136 17 1 0 -1.333765 2.273311 0.057524 18 6 0 -0.898388 -1.003679 1.532549 19 1 0 0.001150 -1.550784 1.788356 20 1 0 -1.675291 -1.368034 2.190836 21 6 0 -0.904184 0.846176 1.539513 22 1 0 -0.003878 1.390070 1.799262 23 1 0 -1.681773 1.203132 2.200555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.348474 0.000000 3 H 3.167424 1.076916 0.000000 4 C 2.349081 1.538053 2.124939 0.000000 5 H 3.167969 2.128761 2.186884 1.077108 0.000000 6 C 1.317454 2.333967 3.182492 1.510133 2.372285 7 C 1.317363 1.509199 2.370733 2.335610 3.184416 8 O 2.137426 3.511532 4.331975 2.449730 3.125084 9 O 2.138221 2.448384 3.120491 3.514265 4.332900 10 C 3.742174 2.883388 3.555900 2.012793 2.567961 11 C 4.799668 3.230429 3.533619 2.739224 2.886802 12 C 4.752203 2.726399 2.899980 3.110503 3.407946 13 C 3.649243 1.947571 2.551441 2.704820 3.395553 14 H 4.284356 3.758342 4.364930 2.556960 2.876780 15 H 5.718987 4.180272 4.342828 3.529365 3.427063 16 H 5.645215 3.467532 3.385354 4.047052 4.203849 17 H 4.136553 2.401219 2.776438 3.551961 4.178514 18 C 3.567395 3.357344 4.296759 2.835490 3.724659 19 H 3.209161 3.701200 4.695083 2.959122 3.875410 20 H 4.622640 4.352348 5.240420 3.823825 4.617872 21 C 3.489468 2.817688 3.734662 3.224571 4.177233 22 H 3.063549 2.894435 3.852850 3.532895 4.547696 23 H 4.538584 3.783067 4.603072 4.230754 5.127995 6 7 8 9 10 6 C 0.000000 7 C 2.062454 0.000000 8 O 1.192389 3.149589 0.000000 9 O 3.152143 1.193208 4.123833 0.000000 10 C 2.690454 3.602625 3.122119 4.610935 0.000000 11 C 3.883995 4.363454 4.483872 5.295586 1.476897 12 C 4.255735 3.889363 5.155739 4.543852 2.538430 13 C 3.433140 2.662094 4.414369 3.182025 2.531025 14 H 3.051111 4.416702 3.107754 5.484843 1.081989 15 H 4.701943 5.372057 5.163804 6.339793 2.252492 16 H 5.251266 4.664510 6.195417 5.174967 3.576862 17 H 4.215086 2.933412 5.266953 3.075180 3.612871 18 C 2.764602 3.466302 3.025573 4.237212 1.542616 19 H 2.362880 3.499565 2.248155 4.293286 2.150615 20 H 3.801465 4.505172 3.894025 5.189199 2.149802 21 C 3.305901 2.769628 4.028843 3.126462 2.656824 22 H 3.282480 2.303913 4.033656 2.322511 3.471835 23 H 4.360643 3.775585 4.999624 3.943983 3.336223 11 12 13 14 15 11 C 0.000000 12 C 1.682113 0.000000 13 C 2.536241 1.476476 0.000000 14 H 2.037998 3.471648 3.612288 0.000000 15 H 1.070024 2.503746 3.574600 2.346108 0.000000 16 H 2.504409 1.069897 2.252412 4.451051 3.047114 17 H 3.469575 2.036358 1.082517 4.693539 4.448591 18 C 2.743952 3.263365 2.657758 2.103550 3.562690 19 H 3.569245 4.209046 3.478830 2.353374 4.316298 20 H 3.056166 3.695852 3.332754 2.432881 3.674180 21 C 3.262624 2.746202 1.542277 3.619847 4.282384 22 H 4.206148 3.574153 2.155010 4.396020 5.254654 23 H 3.698555 3.057529 2.144900 4.241045 4.621510 16 17 18 19 20 16 H 0.000000 17 H 2.343969 0.000000 18 C 4.283373 3.619933 0.000000 19 H 5.257785 4.404711 1.083480 0.000000 20 H 4.618636 4.234035 1.081515 1.733736 0.000000 21 C 3.566484 2.101796 1.849877 2.574290 2.433424 22 H 4.324699 2.362703 2.569303 2.940879 3.248706 23 H 3.677118 2.420532 2.435146 3.253643 2.571192 21 22 23 21 C 0.000000 22 H 1.083440 0.000000 23 H 1.081221 1.735314 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.200890 0.139598 -0.164263 2 6 0 -0.282634 -0.841662 -1.098477 3 1 0 -0.081917 -1.219017 -2.086942 4 6 0 -0.142327 0.688987 -1.153541 5 1 0 0.115867 0.957535 -2.164174 6 6 0 -1.291645 1.088270 -0.259035 7 6 0 -1.482348 -0.964224 -0.191091 8 8 0 -1.594936 2.164151 0.156037 9 8 0 -1.980087 -1.939703 0.282663 10 6 0 1.377145 1.212958 0.058068 11 6 0 2.548143 0.645931 -0.640837 12 6 0 2.387198 -1.027289 -0.578102 13 6 0 1.135262 -1.304662 0.153815 14 1 0 1.505336 2.284270 -0.022911 15 1 0 3.341994 1.240083 -1.043000 16 1 0 3.048279 -1.790784 -0.931270 17 1 0 1.060243 -2.384563 0.159295 18 6 0 0.848288 0.976135 1.487715 19 1 0 -0.007922 1.619366 1.652298 20 1 0 1.605211 1.288084 2.194418 21 6 0 0.665255 -0.863439 1.554899 22 1 0 -0.303044 -1.304736 1.758603 23 1 0 1.349244 -1.268634 2.287711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2551197 0.8706158 0.6906663 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.5182152385 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.07D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.003917 0.002280 0.004394 Ang= 0.72 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.408567634 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.006287309 0.001118652 0.024334700 2 6 -0.070838830 -0.063873642 0.065933950 3 1 0.011404088 0.029023677 0.014712224 4 6 -0.057006016 0.035993760 0.059290172 5 1 0.015190476 -0.028205384 0.013828381 6 6 0.033888061 -0.127812120 -0.064630670 7 6 0.032114273 0.129508418 -0.061774307 8 8 -0.018071242 -0.021984830 0.010867153 9 8 -0.020351629 0.019926672 0.010061584 10 6 0.023829295 -0.032144561 -0.052974776 11 6 0.011583618 0.190516423 0.039015933 12 6 0.014118879 -0.190400913 0.035424804 13 6 0.025630895 0.059387405 -0.055245854 14 1 0.016656845 -0.004062915 -0.005289513 15 1 0.002531098 0.004535704 -0.006166555 16 1 0.002622982 -0.004575217 -0.005830504 17 1 0.008943042 0.005184952 0.000377411 18 6 -0.016242594 0.076596815 -0.009983225 19 1 -0.000330781 0.015350782 -0.000079518 20 1 -0.004359658 0.009097243 -0.000033136 21 6 -0.013146734 -0.080087691 -0.012664143 22 1 -0.000802976 -0.013939358 0.000888094 23 1 -0.003650401 -0.009153873 -0.000062208 ------------------------------------------------------------------- Cartesian Forces: Max 0.190516423 RMS 0.049801630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.160029210 RMS 0.019911655 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 --- 0.00472 0.00527 0.00768 0.01337 0.01563 Eigenvalues --- 0.01664 0.01876 0.02261 0.02404 0.02505 Eigenvalues --- 0.02988 0.03295 0.03497 0.03546 0.03850 Eigenvalues --- 0.04072 0.04181 0.04814 0.05082 0.05271 Eigenvalues --- 0.05360 0.05518 0.05782 0.05888 0.06063 Eigenvalues --- 0.06189 0.06729 0.08281 0.08534 0.08802 Eigenvalues --- 0.11106 0.11749 0.12025 0.13492 0.14955 Eigenvalues --- 0.15953 0.15971 0.16585 0.17861 0.18899 Eigenvalues --- 0.19162 0.19904 0.23301 0.25279 0.25714 Eigenvalues --- 0.26885 0.29581 0.29729 0.31650 0.32296 Eigenvalues --- 0.34159 0.35824 0.35825 0.35875 0.35885 Eigenvalues --- 0.36015 0.36021 0.37070 0.37070 0.51598 Eigenvalues --- 0.53822 1.01643 1.033411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D68 D66 D74 D72 D73 1 0.60657 0.32402 -0.29917 -0.29783 -0.29357 D67 D51 D55 D53 D70 1 0.27238 -0.25058 -0.24905 -0.24785 0.01523 QST in optimization variable space. Eigenvectors 1 and 23 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.08370 -0.08370 -0.21564 0.05782 2 R2 0.08326 -0.08326 0.00496 0.00527 3 R3 -0.00470 0.00470 -0.00153 0.00768 4 R4 0.00163 -0.00163 -0.00069 0.01337 5 R5 -0.00769 0.00769 -0.00303 0.01563 6 R6 -0.28704 0.28704 -0.01256 0.01664 7 R7 -0.00448 0.00448 -0.00676 0.01876 8 R8 -0.00652 0.00652 -0.00117 0.02261 9 R9 -0.32004 0.32004 -0.00045 0.02404 10 R10 0.00140 -0.00140 0.00023 0.02505 11 R11 0.00294 -0.00294 0.00056 0.02988 12 R12 0.20582 -0.20582 0.00628 0.03295 13 R13 0.18482 -0.18482 0.00240 0.03497 14 R14 0.00538 -0.00538 0.00321 0.03546 15 R15 0.00260 -0.00260 -0.00135 0.03850 16 R16 -0.01287 0.01287 0.00364 0.04072 17 R17 -0.38342 0.38342 -0.00124 0.04181 18 R18 -0.00147 0.00147 0.00367 0.04814 19 R19 0.00420 -0.00420 0.00498 0.05082 20 R20 -0.00162 0.00162 -0.00045 0.05271 21 R21 0.00323 -0.00323 0.00279 0.05360 22 R22 -0.01325 0.01325 -0.00488 0.05518 23 R23 0.00140 -0.00140 -0.00050 0.00472 24 R24 0.00013 -0.00013 -0.00120 0.05888 25 R25 -0.25217 0.25217 0.00072 0.06063 26 R26 0.00073 -0.00073 -0.00056 0.06189 27 R27 -0.00022 0.00022 -0.00007 0.06729 28 A1 0.10540 -0.10540 -0.00140 0.08281 29 A2 0.03624 -0.03624 -0.00782 0.08534 30 A3 -0.13040 0.13040 -0.00608 0.08802 31 A4 -0.01708 0.01708 -0.00319 0.11106 32 A5 0.05329 -0.05329 -0.00569 0.11749 33 A6 0.03512 -0.03512 -0.01402 0.12025 34 A7 0.06553 -0.06553 0.00509 0.13492 35 A8 0.03945 -0.03945 -0.03524 0.14955 36 A9 0.05164 -0.05164 -0.00015 0.15953 37 A10 -0.01163 0.01163 0.00105 0.15971 38 A11 -0.12958 0.12958 -0.03061 0.16585 39 A12 -0.00589 0.00589 -0.00547 0.17861 40 A13 0.06855 -0.06855 -0.00056 0.18899 41 A14 -0.05095 0.05095 -0.01771 0.19162 42 A15 0.07171 -0.07171 -0.03380 0.19904 43 A16 0.00486 -0.00486 0.00082 0.23301 44 A17 -0.05104 0.05104 0.00481 0.25279 45 A18 0.07288 -0.07288 -0.00653 0.25714 46 A19 0.00354 -0.00354 0.00001 0.26885 47 A20 -0.07214 0.07214 -0.00051 0.29581 48 A21 -0.04187 0.04187 -0.00466 0.29729 49 A22 0.05504 -0.05504 -0.00827 0.31650 50 A23 -0.01061 0.01061 0.00008 0.32296 51 A24 0.01954 -0.01954 -0.00064 0.34159 52 A25 0.05594 -0.05594 -0.00016 0.35824 53 A26 -0.14686 0.14686 0.00009 0.35825 54 A27 0.03956 -0.03956 -0.00373 0.35875 55 A28 0.05967 -0.05967 -0.00018 0.35885 56 A29 -0.01560 0.01560 0.00214 0.36015 57 A30 -0.04264 0.04264 -0.00006 0.36021 58 A31 0.05766 -0.05766 -0.00123 0.37070 59 A32 -0.04141 0.04141 0.00003 0.37070 60 A33 -0.01482 0.01482 0.03763 0.51598 61 A34 0.04842 -0.04842 0.00218 0.53822 62 A35 0.03236 -0.03236 0.00083 1.01643 63 A36 0.01175 -0.01175 0.00148 1.03341 64 A37 0.05392 -0.05392 0.000001000.00000 65 A38 -0.14381 0.14381 0.000001000.00000 66 A39 0.03817 -0.03817 0.000001000.00000 67 A40 -0.01882 0.01882 0.000001000.00000 68 A41 0.00376 -0.00376 0.000001000.00000 69 A42 0.03291 -0.03291 0.000001000.00000 70 A43 -0.01027 0.01027 0.000001000.00000 71 A44 0.01566 -0.01566 0.000001000.00000 72 A45 -0.02265 0.02265 0.000001000.00000 73 A46 -0.02851 0.02851 0.000001000.00000 74 A47 0.03421 -0.03421 0.000001000.00000 75 A48 -0.01454 0.01454 0.000001000.00000 76 A49 -0.00066 0.00066 0.000001000.00000 77 A50 0.01011 -0.01011 0.000001000.00000 78 A51 -0.02092 0.02092 0.000001000.00000 79 A52 -0.00802 0.00802 0.000001000.00000 80 A53 -0.05569 0.05569 0.000001000.00000 81 D1 -0.14388 0.14388 0.000001000.00000 82 D2 -0.03698 0.03698 0.000001000.00000 83 D3 0.14587 -0.14587 0.000001000.00000 84 D4 0.04318 -0.04318 0.000001000.00000 85 D5 0.00079 -0.00079 0.000001000.00000 86 D6 -0.09702 0.09702 0.000001000.00000 87 D7 -0.00689 0.00689 0.000001000.00000 88 D8 0.10066 -0.10066 0.000001000.00000 89 D9 0.00284 -0.00284 0.000001000.00000 90 D10 0.09297 -0.09297 0.000001000.00000 91 D11 0.01155 -0.01155 0.000001000.00000 92 D12 -0.08627 0.08627 0.000001000.00000 93 D13 0.00387 -0.00387 0.000001000.00000 94 D14 -0.11776 0.11776 0.000001000.00000 95 D15 0.01127 -0.01127 0.000001000.00000 96 D16 -0.10497 0.10497 0.000001000.00000 97 D17 0.02406 -0.02406 0.000001000.00000 98 D18 -0.04192 0.04192 0.000001000.00000 99 D19 0.08710 -0.08710 0.000001000.00000 100 D20 0.13910 -0.13910 0.000001000.00000 101 D21 0.05614 -0.05614 0.000001000.00000 102 D22 -0.00209 0.00209 0.000001000.00000 103 D23 0.08582 -0.08582 0.000001000.00000 104 D24 0.00287 -0.00287 0.000001000.00000 105 D25 -0.05537 0.05537 0.000001000.00000 106 D26 0.00663 -0.00663 0.000001000.00000 107 D27 -0.07632 0.07632 0.000001000.00000 108 D28 -0.13455 0.13455 0.000001000.00000 109 D29 0.10028 -0.10028 0.000001000.00000 110 D30 -0.03314 0.03314 0.000001000.00000 111 D31 0.11648 -0.11648 0.000001000.00000 112 D32 -0.01695 0.01695 0.000001000.00000 113 D33 0.08428 -0.08428 0.000001000.00000 114 D34 -0.04914 0.04914 0.000001000.00000 115 D35 -0.09021 0.09021 0.000001000.00000 116 D36 -0.00920 0.00920 0.000001000.00000 117 D37 0.03977 -0.03977 0.000001000.00000 118 D38 -0.12740 0.12740 0.000001000.00000 119 D39 -0.04639 0.04639 0.000001000.00000 120 D40 0.00258 -0.00258 0.000001000.00000 121 D41 -0.01221 0.01221 0.000001000.00000 122 D42 0.06880 -0.06880 0.000001000.00000 123 D43 0.11778 -0.11778 0.000001000.00000 124 D44 -0.08206 0.08206 0.000001000.00000 125 D45 0.04130 -0.04130 0.000001000.00000 126 D46 0.06074 -0.06074 0.000001000.00000 127 D47 -0.05744 0.05744 0.000001000.00000 128 D48 0.07224 -0.07224 0.000001000.00000 129 D49 -0.06436 0.06436 0.000001000.00000 130 D50 0.03628 -0.03628 0.000001000.00000 131 D51 0.01048 -0.01048 0.000001000.00000 132 D52 0.00845 -0.00845 0.000001000.00000 133 D53 -0.01735 0.01735 0.000001000.00000 134 D54 0.01172 -0.01172 0.000001000.00000 135 D55 -0.01408 0.01408 0.000001000.00000 136 D56 -0.04173 0.04173 0.000001000.00000 137 D57 -0.02148 0.02148 0.000001000.00000 138 D58 -0.01335 0.01335 0.000001000.00000 139 D59 -0.02726 0.02726 0.000001000.00000 140 D60 -0.00701 0.00701 0.000001000.00000 141 D61 0.00111 -0.00111 0.000001000.00000 142 D62 -0.02930 0.02930 0.000001000.00000 143 D63 -0.00905 0.00905 0.000001000.00000 144 D64 -0.00092 0.00092 0.000001000.00000 145 D65 -0.00070 0.00070 0.000001000.00000 146 D66 -0.03136 0.03136 0.000001000.00000 147 D67 0.02859 -0.02859 0.000001000.00000 148 D68 -0.00206 0.00206 0.000001000.00000 149 D69 -0.07467 0.07467 0.000001000.00000 150 D70 -0.00438 0.00438 0.000001000.00000 151 D71 -0.00903 0.00903 0.000001000.00000 152 D72 -0.04754 0.04754 0.000001000.00000 153 D73 0.02275 -0.02275 0.000001000.00000 154 D74 0.01809 -0.01809 0.000001000.00000 155 D75 0.04910 -0.04910 0.000001000.00000 156 D76 0.07428 -0.07428 0.000001000.00000 157 D77 0.05663 -0.05663 0.000001000.00000 158 D78 -0.00702 0.00702 0.000001000.00000 159 D79 0.01815 -0.01815 0.000001000.00000 160 D80 0.00050 -0.00050 0.000001000.00000 161 D81 -0.00661 0.00661 0.000001000.00000 162 D82 0.01857 -0.01857 0.000001000.00000 163 D83 0.00092 -0.00092 0.000001000.00000 164 D84 -0.07691 0.07691 0.000001000.00000 165 D85 -0.08741 0.08741 0.000001000.00000 166 D86 -0.11638 0.11638 0.000001000.00000 167 D87 0.00432 -0.00432 0.000001000.00000 168 D88 -0.01069 0.01069 0.000001000.00000 169 D89 0.01190 -0.01190 0.000001000.00000 170 D90 0.01624 -0.01624 0.000001000.00000 171 D91 0.00123 -0.00123 0.000001000.00000 172 D92 0.02382 -0.02382 0.000001000.00000 173 D93 -0.00687 0.00687 0.000001000.00000 174 D94 -0.02188 0.02188 0.000001000.00000 175 D95 0.00071 -0.00071 0.000001000.00000 176 D96 0.04530 -0.04530 0.000001000.00000 177 D97 0.08637 -0.08637 0.000001000.00000 178 D98 0.05778 -0.05778 0.000001000.00000 RFO step: Lambda0=2.464787284D-01 Lambda=-3.10708164D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.02153614 RMS(Int)= 0.00054609 Iteration 2 RMS(Cart)= 0.00052570 RMS(Int)= 0.00026518 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00026518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48963 0.06847 0.00000 -0.01225 -0.01214 2.47749 R2 2.48945 0.06959 0.00000 -0.01189 -0.01171 2.47774 R3 2.03508 -0.00683 0.00000 -0.00117 -0.00117 2.03391 R4 2.90650 0.02298 0.00000 0.00711 0.00760 2.91410 R5 2.85197 -0.00522 0.00000 -0.00053 -0.00046 2.85151 R6 3.68038 -0.05157 0.00000 0.10875 0.10885 3.78923 R7 2.03544 -0.00659 0.00000 -0.00119 -0.00119 2.03425 R8 2.85374 -0.00501 0.00000 -0.00165 -0.00178 2.85196 R9 3.80363 -0.05517 0.00000 0.12537 0.12518 3.92881 R10 2.25329 0.00482 0.00000 0.00072 0.00120 2.25449 R11 2.25484 0.00323 0.00000 -0.00008 0.00016 2.25499 R12 4.24840 0.00740 0.00000 -0.13337 -0.13329 4.11511 R13 4.38891 0.00852 0.00000 -0.11611 -0.11621 4.27270 R14 2.79093 -0.01888 0.00000 -0.01528 -0.01530 2.77564 R15 2.04466 0.00406 0.00000 0.00091 0.00091 2.04557 R16 2.91512 -0.01365 0.00000 -0.00210 -0.00210 2.91302 R17 3.17873 -0.16003 0.00000 0.07521 0.07515 3.25388 R18 2.02205 -0.00202 0.00000 -0.00021 -0.00021 2.02185 R19 2.79014 -0.01953 0.00000 -0.01535 -0.01536 2.77477 R20 2.02181 -0.00227 0.00000 -0.00027 -0.00027 2.02155 R21 2.04566 0.00490 0.00000 0.00100 0.00100 2.04666 R22 2.91448 -0.01265 0.00000 -0.00178 -0.00181 2.91267 R23 2.04748 0.00103 0.00000 -0.00016 -0.00032 2.04716 R24 2.04377 0.00005 0.00000 -0.00009 -0.00009 2.04367 R25 3.49576 -0.06550 0.00000 0.06748 0.06686 3.56262 R26 2.04740 0.00131 0.00000 -0.00006 -0.00017 2.04723 R27 2.04321 -0.00043 0.00000 -0.00016 -0.00016 2.04305 A1 1.79821 0.02808 0.00000 -0.02419 -0.02483 1.77337 A2 1.87429 0.00121 0.00000 -0.01100 -0.01112 1.86316 A3 2.30711 -0.02300 0.00000 0.04756 0.04779 2.35489 A4 1.95109 -0.00191 0.00000 0.00007 -0.00006 1.95104 A5 1.74656 0.02255 0.00000 -0.01195 -0.01232 1.73424 A6 1.76521 -0.00215 0.00000 -0.01550 -0.01553 1.74969 A7 1.74450 0.00905 0.00000 -0.02456 -0.02497 1.71954 A8 1.87925 0.00292 0.00000 -0.00996 -0.01016 1.86909 A9 1.74416 0.02385 0.00000 -0.01052 -0.01062 1.73354 A10 1.88219 -0.01275 0.00000 -0.00230 -0.00232 1.87986 A11 2.30810 -0.02302 0.00000 0.04746 0.04755 2.35565 A12 1.89541 0.00107 0.00000 -0.00449 -0.00426 1.89115 A13 1.72050 0.00731 0.00000 -0.02655 -0.02685 1.69366 A14 1.95786 -0.03419 0.00000 0.00006 -0.00062 1.95725 A15 2.03659 0.03073 0.00000 -0.01006 -0.00930 2.02729 A16 2.26314 0.00826 0.00000 0.00486 0.00451 2.26765 A17 1.95820 -0.03306 0.00000 0.00086 0.00031 1.95851 A18 2.03688 0.02975 0.00000 -0.01094 -0.01044 2.02644 A19 2.26102 0.00781 0.00000 0.00468 0.00446 2.26548 A20 1.40349 -0.01628 0.00000 0.03656 0.03701 1.44051 A21 1.29491 -0.01171 0.00000 0.02133 0.02139 1.31630 A22 1.78620 0.01084 0.00000 -0.02175 -0.02158 1.76462 A23 1.87773 -0.00925 0.00000 -0.00539 -0.00562 1.87212 A24 1.83289 0.00360 0.00000 -0.01231 -0.01225 1.82063 A25 1.82429 0.01433 0.00000 -0.01111 -0.01147 1.81282 A26 2.28029 -0.02870 0.00000 0.05230 0.05226 2.33255 A27 1.83587 0.00937 0.00000 -0.00935 -0.00955 1.82633 A28 1.86334 0.02187 0.00000 -0.01162 -0.01199 1.85135 A29 2.15665 -0.00633 0.00000 0.00252 0.00269 2.15934 A30 2.26183 -0.01537 0.00000 0.00883 0.00901 2.27085 A31 1.86135 0.02052 0.00000 -0.01239 -0.01274 1.84861 A32 2.26323 -0.01454 0.00000 0.00918 0.00937 2.27259 A33 2.15735 -0.00580 0.00000 0.00294 0.00311 2.16046 A34 1.82751 0.01108 0.00000 -0.01874 -0.01894 1.80857 A35 1.76192 -0.00216 0.00000 -0.01919 -0.01936 1.74256 A36 1.86947 0.00180 0.00000 -0.00932 -0.00952 1.85995 A37 1.82211 0.01281 0.00000 -0.01220 -0.01255 1.80956 A38 2.28497 -0.02709 0.00000 0.05251 0.05255 2.33753 A39 1.83348 0.00855 0.00000 -0.00999 -0.01026 1.82323 A40 1.89711 -0.01275 0.00000 -0.00302 -0.00254 1.89457 A41 1.89797 0.00615 0.00000 0.00176 0.00163 1.89959 A42 1.79286 0.00283 0.00000 -0.01083 -0.01097 1.78189 A43 1.85727 0.00114 0.00000 0.00956 0.00982 1.86709 A44 2.10210 0.01589 0.00000 0.00346 0.00265 2.10476 A45 1.90959 -0.01350 0.00000 -0.00168 -0.00142 1.90816 A46 2.21506 0.01036 0.00000 0.02750 0.02659 2.24165 A47 1.79399 0.00192 0.00000 -0.01182 -0.01205 1.78194 A48 1.90354 -0.01054 0.00000 -0.00244 -0.00201 1.90153 A49 1.89201 0.00520 0.00000 0.00243 0.00238 1.89439 A50 2.09474 0.01534 0.00000 0.00535 0.00478 2.09952 A51 1.91208 -0.01270 0.00000 -0.00148 -0.00121 1.91087 A52 1.86012 0.00040 0.00000 0.00728 0.00736 1.86748 A53 2.26168 0.00491 0.00000 0.03618 0.03591 2.29759 D1 0.62083 -0.01043 0.00000 0.06199 0.06157 0.68239 D2 -2.73821 0.01040 0.00000 0.04132 0.04090 -2.69731 D3 -0.61739 0.01128 0.00000 -0.06131 -0.06090 -0.67829 D4 2.74810 -0.00774 0.00000 -0.04017 -0.03985 2.70825 D5 0.00140 -0.00030 0.00000 -0.00056 -0.00051 0.00089 D6 2.45438 -0.00991 0.00000 0.04424 0.04420 2.49858 D7 -2.04087 0.00357 0.00000 0.01112 0.01090 -2.02998 D8 -2.44879 0.01144 0.00000 -0.04372 -0.04357 -2.49236 D9 0.00419 0.00183 0.00000 0.00108 0.00114 0.00533 D10 1.79213 0.01532 0.00000 -0.03204 -0.03217 1.75996 D11 2.04806 -0.00295 0.00000 -0.01173 -0.01150 2.03655 D12 -1.78215 -0.01256 0.00000 0.03307 0.03321 -1.74894 D13 0.00578 0.00093 0.00000 -0.00005 -0.00010 0.00569 D14 -1.80656 -0.02305 0.00000 0.03021 0.03023 -1.77633 D15 1.07488 0.00146 0.00000 0.00300 0.00299 1.07787 D16 0.37149 -0.01292 0.00000 0.03827 0.03811 0.40960 D17 -3.03026 0.01159 0.00000 0.01106 0.01087 -3.01939 D18 2.17475 -0.00811 0.00000 0.01399 0.01422 2.18897 D19 -1.22700 0.01640 0.00000 -0.01322 -0.01302 -1.24002 D20 0.77528 0.02283 0.00000 -0.04564 -0.04537 0.72991 D21 -1.11351 0.00660 0.00000 -0.02058 -0.02059 -1.13410 D22 -3.02731 -0.00246 0.00000 0.00088 0.00083 -3.02648 D23 -1.21440 0.02333 0.00000 -0.02492 -0.02462 -1.23902 D24 -3.10319 0.00709 0.00000 0.00014 0.00016 -3.10303 D25 1.26620 -0.00196 0.00000 0.02160 0.02158 1.28777 D26 -3.00239 -0.00189 0.00000 -0.00309 -0.00297 -3.00536 D27 1.39200 -0.01813 0.00000 0.02197 0.02182 1.41382 D28 -0.52180 -0.02719 0.00000 0.04343 0.04323 -0.47857 D29 -0.37944 0.00979 0.00000 -0.04037 -0.04033 -0.41977 D30 3.01526 -0.01682 0.00000 -0.01382 -0.01373 3.00153 D31 1.80441 0.02423 0.00000 -0.02877 -0.02853 1.77588 D32 -1.08408 -0.00238 0.00000 -0.00222 -0.00192 -1.08600 D33 -2.29819 0.01594 0.00000 -0.02923 -0.02959 -2.32778 D34 1.09650 -0.01066 0.00000 -0.00267 -0.00298 1.09352 D35 1.17526 -0.02590 0.00000 0.02306 0.02313 1.19839 D36 3.09154 -0.00877 0.00000 -0.00013 -0.00004 3.09150 D37 -1.24230 -0.00042 0.00000 -0.01843 -0.01839 -1.26069 D38 -0.85649 -0.02307 0.00000 0.03840 0.03850 -0.81799 D39 1.05979 -0.00594 0.00000 0.01521 0.01533 1.07512 D40 3.00914 0.00241 0.00000 -0.00309 -0.00301 3.00612 D41 2.97999 -0.00052 0.00000 0.00147 0.00159 2.98158 D42 -1.38691 0.01661 0.00000 -0.02171 -0.02158 -1.40849 D43 0.56244 0.02496 0.00000 -0.04001 -0.03993 0.52251 D44 1.96654 -0.01040 0.00000 0.02817 0.02848 1.99502 D45 -1.43760 0.00935 0.00000 0.00194 0.00213 -1.43547 D46 -1.89553 0.00621 0.00000 -0.01802 -0.01811 -1.91365 D47 1.51593 -0.01139 0.00000 0.00863 0.00858 1.52451 D48 0.50616 0.00630 0.00000 -0.04068 -0.04118 0.46497 D49 -0.61219 -0.00866 0.00000 0.02653 0.02690 -0.58528 D50 -1.16369 0.00139 0.00000 -0.01511 -0.01462 -1.17831 D51 2.02918 -0.00156 0.00000 -0.01007 -0.00980 2.01938 D52 -3.12016 0.00256 0.00000 0.00256 0.00281 -3.11735 D53 0.07272 -0.00039 0.00000 0.00761 0.00763 0.08034 D54 0.97453 -0.00365 0.00000 -0.01714 -0.01705 0.95748 D55 -2.11578 -0.00660 0.00000 -0.01209 -0.01223 -2.12801 D56 -1.07700 -0.00525 0.00000 0.01488 0.01540 -1.06160 D57 -3.09214 -0.00306 0.00000 0.00424 0.00425 -3.08789 D58 1.16862 0.00833 0.00000 0.01068 0.01051 1.17913 D59 3.08616 -0.00230 0.00000 0.01936 0.02002 3.10618 D60 1.07101 -0.00010 0.00000 0.00872 0.00888 1.07989 D61 -0.95140 0.01128 0.00000 0.01516 0.01513 -0.93627 D62 0.90201 -0.01023 0.00000 -0.00003 0.00047 0.90249 D63 -1.11314 -0.00804 0.00000 -0.01067 -0.01067 -1.12380 D64 -3.13555 0.00335 0.00000 -0.00423 -0.00441 -3.13997 D65 -0.00093 -0.00044 0.00000 0.00012 0.00004 -0.00089 D66 -3.08940 -0.00417 0.00000 0.00573 0.00553 -3.08387 D67 3.08521 0.00322 0.00000 -0.00565 -0.00552 3.07969 D68 -0.00327 -0.00050 0.00000 -0.00004 -0.00003 -0.00330 D69 1.28243 -0.00651 0.00000 0.02982 0.02943 1.31186 D70 3.12679 -0.00067 0.00000 -0.00165 -0.00177 3.12502 D71 -0.97012 0.00395 0.00000 0.01573 0.01556 -0.95456 D72 -1.90825 -0.00348 0.00000 0.02491 0.02468 -1.88357 D73 -0.06389 0.00236 0.00000 -0.00655 -0.00653 -0.07042 D74 2.12238 0.00698 0.00000 0.01082 0.01080 2.13318 D75 -1.29605 -0.00428 0.00000 -0.02498 -0.02478 -1.32083 D76 0.94507 0.00936 0.00000 -0.02728 -0.02758 0.91749 D77 2.96382 0.00703 0.00000 -0.01864 -0.01863 2.94519 D78 0.94153 -0.01207 0.00000 -0.01306 -0.01283 0.92870 D79 -3.10053 0.00157 0.00000 -0.01536 -0.01563 -3.11616 D80 -1.08178 -0.00077 0.00000 -0.00671 -0.00668 -1.08846 D81 3.12356 -0.00600 0.00000 0.00384 0.00405 3.12761 D82 -0.91850 0.00764 0.00000 0.00154 0.00125 -0.91725 D83 1.10025 0.00531 0.00000 0.01018 0.01020 1.11045 D84 0.64647 -0.01130 0.00000 0.04000 0.04015 0.68661 D85 2.68781 -0.00992 0.00000 0.04560 0.04598 2.73379 D86 -1.41200 -0.01539 0.00000 0.05479 0.05526 -1.35674 D87 0.00622 0.00117 0.00000 -0.00077 -0.00081 0.00541 D88 -2.10907 0.00395 0.00000 0.00874 0.00867 -2.10040 D89 2.01507 0.00276 0.00000 -0.00450 -0.00455 2.01052 D90 2.11670 -0.00348 0.00000 -0.01149 -0.01148 2.10522 D91 0.00140 -0.00069 0.00000 -0.00198 -0.00200 -0.00060 D92 -2.15764 -0.00189 0.00000 -0.01522 -0.01522 -2.17286 D93 -2.00782 -0.00162 0.00000 0.00331 0.00333 -2.00449 D94 2.16007 0.00117 0.00000 0.01282 0.01281 2.17288 D95 0.00103 -0.00002 0.00000 -0.00042 -0.00041 0.00062 D96 -0.48732 0.00953 0.00000 -0.01891 -0.01893 -0.50625 D97 1.57295 0.01401 0.00000 -0.03317 -0.03354 1.53941 D98 -2.52645 0.00856 0.00000 -0.02444 -0.02467 -2.55112 Item Value Threshold Converged? Maximum Force 0.160029 0.000450 NO RMS Force 0.019912 0.000300 NO Maximum Displacement 0.071885 0.001800 NO RMS Displacement 0.021464 0.001200 NO Predicted change in Energy= 5.662179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.181048 0.088081 0.073349 2 6 0 0.273162 0.845323 -1.057438 3 1 0 0.100979 1.155592 -2.073560 4 6 0 0.286850 -0.696688 -1.059826 5 1 0 0.121407 -1.012962 -2.075406 6 6 0 1.365734 -0.933240 -0.031374 7 6 0 1.352874 1.098872 -0.034265 8 8 0 1.726693 -1.948887 0.479970 9 8 0 1.707130 2.123374 0.464576 10 6 0 -1.314381 -1.345097 0.096899 11 6 0 -2.450862 -0.940337 -0.740932 12 6 0 -2.457470 0.781525 -0.735964 13 6 0 -1.324299 1.186154 0.105606 14 1 0 -1.328555 -2.426394 0.048558 15 1 0 -3.134655 -1.630979 -1.188324 16 1 0 -3.143976 1.470807 -1.180913 17 1 0 -1.352022 2.268243 0.069572 18 6 0 -0.892821 -1.025302 1.544745 19 1 0 0.012230 -1.576434 1.769904 20 1 0 -1.657878 -1.385575 2.218880 21 6 0 -0.894420 0.859948 1.549371 22 1 0 0.012383 1.406633 1.778470 23 1 0 -1.658707 1.218262 2.224897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.343528 0.000000 3 H 3.174190 1.076298 0.000000 4 C 2.342634 1.542074 2.119704 0.000000 5 H 3.173572 2.124268 2.168651 1.076477 0.000000 6 C 1.311030 2.325900 3.183292 1.509193 2.394321 7 C 1.311164 1.508956 2.393571 2.326417 3.184746 8 O 2.126269 3.504853 4.336041 2.451963 3.159564 9 O 2.126046 2.450756 3.155702 3.506243 4.336200 10 C 3.777906 2.941212 3.601053 2.079035 2.625016 11 C 4.814072 3.272471 3.560999 2.766970 2.898735 12 C 4.759381 2.750231 2.911143 3.133894 3.415391 13 C 3.673454 2.005173 2.604058 2.738453 3.418039 14 H 4.317466 3.806949 4.401997 2.613414 2.934519 15 H 5.727450 4.214549 4.360958 3.549100 3.430860 16 H 5.642781 3.476105 3.380224 4.059958 4.199042 17 H 4.151591 2.436406 2.818194 3.571030 4.187867 18 C 3.585150 3.410295 4.340054 2.878090 3.759562 19 H 3.217559 3.731871 4.716361 2.976028 3.887908 20 H 4.638138 4.409091 5.289248 3.873815 4.663216 21 C 3.497560 2.856382 3.768800 3.259820 4.204605 22 H 3.057634 2.902662 3.861218 3.543333 4.551778 23 H 4.544249 3.826869 4.645122 4.271022 5.161373 6 7 8 9 10 6 C 0.000000 7 C 2.032154 0.000000 8 O 1.193023 3.113361 0.000000 9 O 3.115349 1.193291 4.072337 0.000000 10 C 2.714608 3.620005 3.124010 4.614651 0.000000 11 C 3.882001 4.373347 4.467633 5.303628 1.468803 12 C 4.248972 3.887392 5.142069 4.537153 2.553984 13 C 3.427371 2.682245 4.390579 3.193244 2.531285 14 H 3.081411 4.429946 3.122286 5.485329 1.082470 15 H 4.698817 5.377904 5.149464 6.345875 2.246536 16 H 5.238164 4.655620 6.178694 5.163982 3.592984 17 H 4.200700 2.948673 5.237471 3.087949 3.613639 18 C 2.755667 3.471100 2.974661 4.223821 1.541506 19 H 2.343134 3.494226 2.177621 4.273774 2.147640 20 H 3.796114 4.507080 3.846616 5.168518 2.149984 21 C 3.289768 2.759587 3.987908 3.088865 2.673624 22 H 3.253013 2.275443 3.985533 2.261018 3.487119 23 H 4.343612 3.766655 4.953438 3.904718 3.349290 11 12 13 14 15 11 C 0.000000 12 C 1.721882 0.000000 13 C 2.551026 1.468347 0.000000 14 H 2.022680 3.490081 3.613000 0.000000 15 H 1.069915 2.546249 3.589969 2.329068 0.000000 16 H 2.547078 1.069756 2.246638 4.471636 3.101809 17 H 3.487027 2.020207 1.083044 4.694743 4.468111 18 C 2.767496 3.303693 2.673543 2.095590 3.586409 19 H 3.574317 4.235418 3.491144 2.341617 4.319372 20 H 3.096376 3.750570 3.345293 2.429414 3.721576 21 C 3.302882 2.769844 1.541319 3.638812 4.326470 22 H 4.233584 3.579569 2.152627 4.413933 5.285149 23 H 3.752760 3.097655 2.145752 4.257813 4.684728 16 17 18 19 20 16 H 0.000000 17 H 2.326095 0.000000 18 C 4.327525 3.637917 0.000000 19 H 5.287214 4.419712 1.083310 0.000000 20 H 4.682520 4.250113 1.081465 1.739905 0.000000 21 C 3.590000 2.093442 1.885256 2.608948 2.464444 22 H 4.327201 2.350384 2.605442 2.983079 3.283315 23 H 3.724157 2.417011 2.466327 3.287762 2.603844 21 22 23 21 C 0.000000 22 H 1.083348 0.000000 23 H 1.081138 1.739921 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.205170 0.156806 -0.193702 2 6 0 -0.308447 -0.856532 -1.125212 3 1 0 -0.090425 -1.233644 -2.109422 4 6 0 -0.150124 0.675969 -1.191294 5 1 0 0.130937 0.921738 -2.200950 6 6 0 -1.275436 1.078026 -0.269509 7 6 0 -1.488720 -0.941295 -0.188879 8 8 0 -1.561158 2.150762 0.167417 9 8 0 -1.993944 -1.895678 0.318907 10 6 0 1.414717 1.205070 0.071129 11 6 0 2.562963 0.639271 -0.649137 12 6 0 2.377396 -1.070924 -0.573800 13 6 0 1.142009 -1.308980 0.183294 14 1 0 1.553050 2.274822 -0.019629 15 1 0 3.353268 1.229256 -1.063930 16 1 0 3.016550 -1.851311 -0.929971 17 1 0 1.051897 -2.388220 0.193679 18 6 0 0.844688 1.004842 1.489302 19 1 0 -0.008575 1.660635 1.613548 20 1 0 1.588174 1.313792 2.211344 21 6 0 0.635996 -0.867068 1.570495 22 1 0 -0.341553 -1.300973 1.743032 23 1 0 1.298599 -1.271490 2.322997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2508303 0.8644131 0.6922787 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.0262886577 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.22D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.004109 0.000959 0.004627 Ang= 0.72 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.352624785 A.U. after 16 cycles NFock= 16 Conv=0.65D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.012790025 0.001192846 0.024542993 2 6 -0.065779034 -0.080491399 0.063618626 3 1 0.011130850 0.032230934 0.015618094 4 6 -0.051147546 0.052938647 0.056289274 5 1 0.014854255 -0.031406851 0.014861365 6 6 0.034490545 -0.144965056 -0.068290071 7 6 0.033505289 0.145809500 -0.065838024 8 8 -0.019954275 -0.024230791 0.011706863 9 8 -0.022440308 0.023325749 0.011332642 10 6 0.012161802 -0.038803882 -0.053253143 11 6 0.015926809 0.188542582 0.044965427 12 6 0.016802072 -0.188133605 0.041988926 13 6 0.014485490 0.065639112 -0.055840193 14 1 0.017178770 -0.004620340 -0.005178191 15 1 0.003356044 0.004487272 -0.007257807 16 1 0.003314841 -0.004640560 -0.006831536 17 1 0.009609673 0.005625162 0.000351026 18 6 -0.015632675 0.081732629 -0.011148551 19 1 -0.001657740 0.015565722 0.000800271 20 1 -0.004370079 0.009401830 -0.000201172 21 6 -0.012714619 -0.085489694 -0.013812864 22 1 -0.002106591 -0.014239953 0.001873598 23 1 -0.003803598 -0.009469854 -0.000297552 ------------------------------------------------------------------- Cartesian Forces: Max 0.188542582 RMS 0.051964913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.158020132 RMS 0.020641387 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 --- -0.02291 0.00471 0.00661 0.00780 0.01325 Eigenvalues --- 0.01604 0.01828 0.02237 0.02335 0.02437 Eigenvalues --- 0.02887 0.02931 0.03244 0.03363 0.03453 Eigenvalues --- 0.03774 0.04141 0.04173 0.04885 0.05154 Eigenvalues --- 0.05243 0.05333 0.05631 0.05915 0.06090 Eigenvalues --- 0.06187 0.06890 0.08341 0.08691 0.09010 Eigenvalues --- 0.11211 0.11771 0.12247 0.13338 0.15939 Eigenvalues --- 0.15957 0.16119 0.16867 0.17757 0.18947 Eigenvalues --- 0.19140 0.21173 0.23411 0.25310 0.25762 Eigenvalues --- 0.26768 0.29658 0.29768 0.31804 0.32105 Eigenvalues --- 0.34122 0.35824 0.35825 0.35880 0.35885 Eigenvalues --- 0.36018 0.36021 0.37070 0.37070 0.52492 Eigenvalues --- 0.53241 1.01601 1.032961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R13 R17 1 0.43591 0.37718 -0.31943 -0.26558 0.21471 D86 D84 R25 D85 A20 1 0.16064 0.14379 0.13764 0.13544 0.12185 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.10693 0.01660 -0.09895 -0.02291 2 R2 0.10686 0.01755 -0.00071 0.00471 3 R3 -0.00897 -0.00567 -0.02078 0.00661 4 R4 0.01123 -0.02393 -0.00819 0.00780 5 R5 -0.01350 -0.00671 -0.00068 0.01325 6 R6 -0.27486 0.37718 0.00000 0.01604 7 R7 -0.00863 -0.00621 -0.00284 0.01828 8 R8 -0.01279 -0.00975 0.00107 0.02237 9 R9 -0.30034 0.43591 -0.00098 0.02335 10 R10 0.00460 0.00788 0.00276 0.02437 11 R11 0.00587 0.00660 -0.06371 0.02887 12 R12 0.09300 -0.31943 -0.01847 0.02931 13 R13 0.08862 -0.26558 -0.05027 0.03244 14 R14 -0.01325 -0.08836 -0.00743 0.03363 15 R15 0.00524 0.00591 -0.03004 0.03453 16 R16 -0.02266 -0.01840 -0.00397 0.03774 17 R17 -0.46275 0.21471 0.02031 0.04141 18 R18 -0.00264 -0.00047 -0.01248 0.04173 19 R19 -0.01478 -0.08692 -0.02058 0.04885 20 R20 -0.00294 -0.00077 0.02491 0.05154 21 R21 0.00636 0.00555 -0.02037 0.05243 22 R22 -0.02293 -0.01616 0.02971 0.05333 23 R23 0.00149 -0.00177 0.02858 0.05631 24 R24 0.00011 -0.00160 -0.00420 0.05915 25 R25 -0.27883 0.13764 0.00190 0.06090 26 R26 0.00092 -0.00115 -0.01332 0.06187 27 R27 -0.00053 -0.00169 -0.00159 0.06890 28 A1 0.12151 -0.01080 0.01057 0.08341 29 A2 0.03667 -0.01118 -0.00661 0.08691 30 A3 -0.12166 0.08417 -0.01602 0.09010 31 A4 -0.02299 -0.01992 0.00629 0.11211 32 A5 0.06248 0.00594 0.00584 0.11771 33 A6 0.02786 -0.02695 -0.02215 0.12247 34 A7 0.06094 -0.05756 0.00856 0.13338 35 A8 0.04286 -0.00580 -0.00823 0.15939 36 A9 0.06152 0.00689 -0.01650 0.15957 37 A10 -0.02218 -0.00624 -0.06378 0.16119 38 A11 -0.12058 0.08664 -0.07396 0.16867 39 A12 -0.01432 -0.03032 0.01758 0.17757 40 A13 0.06104 -0.06427 0.00073 0.18947 41 A14 -0.07528 -0.02698 -0.02156 0.19140 42 A15 0.09501 0.01993 -0.15052 0.21173 43 A16 0.01340 0.01911 0.00507 0.23411 44 A17 -0.07431 -0.02617 0.00502 0.25310 45 A18 0.09533 0.02163 -0.02879 0.25762 46 A19 0.01112 0.01688 0.00004 0.26768 47 A20 -0.05217 0.12185 -0.00075 0.29658 48 A21 -0.02889 0.08029 -0.01590 0.29768 49 A22 0.05644 -0.03756 -0.05479 0.31804 50 A23 -0.02468 -0.02254 0.00382 0.32105 51 A24 0.01150 -0.05428 -0.00110 0.34122 52 A25 0.06389 -0.00962 -0.00093 0.35824 53 A26 -0.14308 0.11058 -0.00014 0.35825 54 A27 0.04418 -0.00976 -0.01129 0.35880 55 A28 0.06972 -0.01867 -0.00066 0.35885 56 A29 -0.01815 0.00401 0.00774 0.36018 57 A30 -0.04964 0.01668 0.00044 0.36021 58 A31 0.06615 -0.02418 -0.00305 0.37070 59 A32 -0.04750 0.01851 -0.00055 0.37070 60 A33 -0.01667 0.00809 0.12029 0.52492 61 A34 0.05257 -0.02679 0.02201 0.53241 62 A35 0.01902 -0.05449 0.00454 1.01601 63 A36 0.00508 -0.04564 0.00444 1.03296 64 A37 0.05983 -0.01386 0.000001000.00000 65 A38 -0.13800 0.10716 0.000001000.00000 66 A39 0.04112 -0.01015 0.000001000.00000 67 A40 -0.03159 -0.02610 0.000001000.00000 68 A41 0.00661 -0.00629 0.000001000.00000 69 A42 0.03136 -0.01291 0.000001000.00000 70 A43 -0.00643 0.02339 0.000001000.00000 71 A44 0.03661 0.03288 0.000001000.00000 72 A45 -0.03676 -0.01646 0.000001000.00000 73 A46 -0.00352 0.07772 0.000001000.00000 74 A47 0.03195 -0.01458 0.000001000.00000 75 A48 -0.02430 -0.02284 0.000001000.00000 76 A49 0.00064 -0.00557 0.000001000.00000 77 A50 0.03023 0.04080 0.000001000.00000 78 A51 -0.03387 -0.01536 0.000001000.00000 79 A52 -0.00547 0.01232 0.000001000.00000 80 A53 -0.03098 0.09707 0.000001000.00000 81 D1 -0.11215 0.06186 0.000001000.00000 82 D2 0.01343 0.10990 0.000001000.00000 83 D3 0.11624 -0.05738 0.000001000.00000 84 D4 -0.00197 -0.10489 0.000001000.00000 85 D5 0.00063 -0.00248 0.000001000.00000 86 D6 -0.07579 0.10685 0.000001000.00000 87 D7 0.00660 0.03887 0.000001000.00000 88 D8 0.08228 -0.10369 0.000001000.00000 89 D9 0.00587 0.00564 0.000001000.00000 90 D10 0.08825 -0.06234 0.000001000.00000 91 D11 0.00014 -0.03991 0.000001000.00000 92 D12 -0.07627 0.06942 0.000001000.00000 93 D13 0.00611 0.00144 0.000001000.00000 94 D14 -0.13029 -0.03509 0.000001000.00000 95 D15 0.02056 0.02006 0.000001000.00000 96 D16 -0.09547 0.03041 0.000001000.00000 97 D17 0.05537 0.08556 0.000001000.00000 98 D18 -0.04280 -0.00779 0.000001000.00000 99 D19 0.10804 0.04736 0.000001000.00000 100 D20 0.13491 -0.07796 0.000001000.00000 101 D21 0.05232 -0.03981 0.000001000.00000 102 D22 -0.00062 0.00426 0.000001000.00000 103 D23 0.08741 -0.04426 0.000001000.00000 104 D24 0.00481 -0.00611 0.000001000.00000 105 D25 -0.04813 0.03796 0.000001000.00000 106 D26 0.00453 -0.03299 0.000001000.00000 107 D27 -0.07807 0.00516 0.000001000.00000 108 D28 -0.13100 0.04922 0.000001000.00000 109 D29 0.08538 -0.04122 0.000001000.00000 110 D30 -0.07341 -0.09629 0.000001000.00000 111 D31 0.12951 0.03825 0.000001000.00000 112 D32 -0.02929 -0.01682 0.000001000.00000 113 D33 0.08340 -0.02213 0.000001000.00000 114 D34 -0.07540 -0.07719 0.000001000.00000 115 D35 -0.09965 0.03580 0.000001000.00000 116 D36 -0.01534 0.00351 0.000001000.00000 117 D37 0.02933 -0.03942 0.000001000.00000 118 D38 -0.13100 0.06137 0.000001000.00000 119 D39 -0.04668 0.02908 0.000001000.00000 120 D40 -0.00201 -0.01385 0.000001000.00000 121 D41 -0.01673 0.01923 0.000001000.00000 122 D42 0.06758 -0.01306 0.000001000.00000 123 D43 0.11225 -0.05599 0.000001000.00000 124 D44 -0.07829 0.00558 0.000001000.00000 125 D45 0.06305 0.05639 0.000001000.00000 126 D46 0.06076 0.02298 0.000001000.00000 127 D47 -0.07164 -0.02753 0.000001000.00000 128 D48 0.04375 -0.12094 0.000001000.00000 129 D49 -0.05427 0.06568 0.000001000.00000 130 D50 0.02830 -0.02409 0.000001000.00000 131 D51 -0.00310 -0.05897 0.000001000.00000 132 D52 0.01607 0.01586 0.000001000.00000 133 D53 -0.01532 -0.01902 0.000001000.00000 134 D54 -0.00212 -0.06633 0.000001000.00000 135 D55 -0.03352 -0.10121 0.000001000.00000 136 D56 -0.04682 0.00774 0.000001000.00000 137 D57 -0.02556 -0.00241 0.000001000.00000 138 D58 -0.00173 0.02490 0.000001000.00000 139 D59 -0.02843 0.04126 0.000001000.00000 140 D60 -0.00717 0.03110 0.000001000.00000 141 D61 0.01666 0.05842 0.000001000.00000 142 D62 -0.05257 -0.04197 0.000001000.00000 143 D63 -0.03131 -0.05213 0.000001000.00000 144 D64 -0.00748 -0.02481 0.000001000.00000 145 D65 -0.00088 0.00609 0.000001000.00000 146 D66 -0.03939 -0.04046 0.000001000.00000 147 D67 0.03510 0.04334 0.000001000.00000 148 D68 -0.00342 -0.00320 0.000001000.00000 149 D69 -0.06367 0.05056 0.000001000.00000 150 D70 -0.00836 -0.02062 0.000001000.00000 151 D71 0.00520 0.05100 0.000001000.00000 152 D72 -0.02986 0.09387 0.000001000.00000 153 D73 0.02545 0.02269 0.000001000.00000 154 D74 0.03902 0.09431 0.000001000.00000 155 D75 0.03284 -0.05294 0.000001000.00000 156 D76 0.07494 -0.02570 0.000001000.00000 157 D77 0.05561 -0.02649 0.000001000.00000 158 D78 -0.02453 -0.04461 0.000001000.00000 159 D79 0.01757 -0.01737 0.000001000.00000 160 D80 -0.00176 -0.01817 0.000001000.00000 161 D81 -0.00538 0.02667 0.000001000.00000 162 D82 0.03672 0.05392 0.000001000.00000 163 D83 0.01739 0.05312 0.000001000.00000 164 D84 -0.04883 0.14379 0.000001000.00000 165 D85 -0.06084 0.13544 0.000001000.00000 166 D86 -0.08950 0.16064 0.000001000.00000 167 D87 0.00595 -0.00401 0.000001000.00000 168 D88 -0.00616 0.01320 0.000001000.00000 169 D89 0.00875 -0.02361 0.000001000.00000 170 D90 0.01188 -0.02900 0.000001000.00000 171 D91 -0.00023 -0.01179 0.000001000.00000 172 D92 0.01468 -0.04860 0.000001000.00000 173 D93 -0.00209 0.01603 0.000001000.00000 174 D94 -0.01420 0.03324 0.000001000.00000 175 D95 0.00072 -0.00358 0.000001000.00000 176 D96 0.03409 -0.08009 0.000001000.00000 177 D97 0.07760 -0.09075 0.000001000.00000 178 D98 0.04894 -0.06834 0.000001000.00000 RFO step: Lambda0=8.815364866D-02 Lambda=-1.79767306D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.02176217 RMS(Int)= 0.00072395 Iteration 2 RMS(Cart)= 0.00061129 RMS(Int)= 0.00039999 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00039999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47749 0.07738 0.00000 0.04483 0.04489 2.52238 R2 2.47774 0.07885 0.00000 0.04534 0.04558 2.52332 R3 2.03391 -0.00723 0.00000 -0.00660 -0.00660 2.02731 R4 2.91410 0.02018 0.00000 0.00005 -0.00011 2.91398 R5 2.85151 -0.00608 0.00000 -0.00769 -0.00764 2.84387 R6 3.78923 -0.04439 0.00000 0.09639 0.09611 3.88534 R7 2.03425 -0.00708 0.00000 -0.00667 -0.00667 2.02757 R8 2.85196 -0.00567 0.00000 -0.00922 -0.00927 2.84269 R9 3.92881 -0.04719 0.00000 0.11757 0.11692 4.04573 R10 2.25449 0.00596 0.00000 0.00458 0.00496 2.25944 R11 2.25499 0.00484 0.00000 0.00407 0.00419 2.25918 R12 4.11511 0.00849 0.00000 -0.13250 -0.13215 3.98295 R13 4.27270 0.01041 0.00000 -0.10695 -0.10657 4.16613 R14 2.77564 -0.02637 0.00000 -0.04781 -0.04780 2.72783 R15 2.04557 0.00462 0.00000 0.00496 0.00496 2.05053 R16 2.91302 -0.01457 0.00000 -0.01760 -0.01771 2.89531 R17 3.25388 -0.15802 0.00000 -0.06332 -0.06315 3.19073 R18 2.02185 -0.00201 0.00000 -0.00143 -0.00143 2.02042 R19 2.77477 -0.02652 0.00000 -0.04812 -0.04804 2.72674 R20 2.02155 -0.00228 0.00000 -0.00170 -0.00170 2.01985 R21 2.04666 0.00536 0.00000 0.00534 0.00534 2.05199 R22 2.91267 -0.01340 0.00000 -0.01657 -0.01681 2.89586 R23 2.04716 0.00138 0.00000 -0.00008 -0.00008 2.04708 R24 2.04367 -0.00017 0.00000 -0.00062 -0.00062 2.04305 R25 3.56262 -0.06565 0.00000 -0.02140 -0.02158 3.54104 R26 2.04723 0.00216 0.00000 -0.00017 0.00000 2.04723 R27 2.04305 -0.00064 0.00000 -0.00096 -0.00096 2.04209 A1 1.77337 0.02861 0.00000 0.03454 0.03431 1.80769 A2 1.86316 0.00048 0.00000 0.00423 0.00385 1.86701 A3 2.35489 -0.02514 0.00000 0.00672 0.00618 2.36107 A4 1.95104 -0.00177 0.00000 -0.01650 -0.01640 1.93464 A5 1.73424 0.02572 0.00000 0.02209 0.02219 1.75644 A6 1.74969 -0.00162 0.00000 -0.00720 -0.00715 1.74254 A7 1.71954 0.00941 0.00000 -0.01014 -0.01024 1.70929 A8 1.86909 0.00227 0.00000 0.00889 0.00825 1.87734 A9 1.73354 0.02673 0.00000 0.02291 0.02317 1.75671 A10 1.87986 -0.01279 0.00000 -0.01238 -0.01229 1.86757 A11 2.35565 -0.02506 0.00000 0.00809 0.00731 2.36297 A12 1.89115 0.00131 0.00000 -0.01890 -0.01859 1.87256 A13 1.69366 0.00685 0.00000 -0.01359 -0.01394 1.67972 A14 1.95725 -0.03677 0.00000 -0.04043 -0.04065 1.91659 A15 2.02729 0.03363 0.00000 0.03990 0.03968 2.06698 A16 2.26765 0.00900 0.00000 0.01578 0.01442 2.28207 A17 1.95851 -0.03579 0.00000 -0.03937 -0.03958 1.91893 A18 2.02644 0.03290 0.00000 0.04024 0.03982 2.06626 A19 2.26548 0.00842 0.00000 0.01411 0.01309 2.27857 A20 1.44051 -0.01738 0.00000 0.04118 0.04060 1.48110 A21 1.31630 -0.01230 0.00000 0.02809 0.02759 1.34389 A22 1.76462 0.01278 0.00000 -0.00533 -0.00482 1.75980 A23 1.87212 -0.00891 0.00000 -0.02013 -0.02018 1.85193 A24 1.82063 0.00183 0.00000 -0.02140 -0.02164 1.79900 A25 1.81282 0.01430 0.00000 0.01648 0.01614 1.82896 A26 2.33255 -0.03006 0.00000 0.01245 0.01201 2.34456 A27 1.82633 0.01046 0.00000 0.00819 0.00778 1.83410 A28 1.85135 0.02258 0.00000 0.01512 0.01495 1.86630 A29 2.15934 -0.00658 0.00000 -0.00460 -0.00467 2.15467 A30 2.27085 -0.01578 0.00000 -0.00907 -0.00915 2.26170 A31 1.84861 0.02115 0.00000 0.01099 0.01085 1.85947 A32 2.27259 -0.01500 0.00000 -0.00726 -0.00742 2.26518 A33 2.16046 -0.00593 0.00000 -0.00208 -0.00224 2.15823 A34 1.80857 0.01376 0.00000 -0.00096 -0.00047 1.80810 A35 1.74256 -0.00180 0.00000 -0.02317 -0.02316 1.71940 A36 1.85995 0.00014 0.00000 -0.01903 -0.01931 1.84065 A37 1.80956 0.01286 0.00000 0.01270 0.01247 1.82203 A38 2.33753 -0.02861 0.00000 0.01283 0.01255 2.35008 A39 1.82323 0.00968 0.00000 0.00692 0.00648 1.82970 A40 1.89457 -0.01385 0.00000 -0.02395 -0.02329 1.87128 A41 1.89959 0.00601 0.00000 0.00127 0.00105 1.90065 A42 1.78189 0.00324 0.00000 0.00197 0.00173 1.78362 A43 1.86709 0.00076 0.00000 0.01236 0.01264 1.87973 A44 2.10476 0.01749 0.00000 0.02714 0.02638 2.13114 A45 1.90816 -0.01395 0.00000 -0.02142 -0.02109 1.88707 A46 2.24165 0.01260 0.00000 0.04115 0.04020 2.28185 A47 1.78194 0.00223 0.00000 0.00100 0.00066 1.78260 A48 1.90153 -0.01170 0.00000 -0.01978 -0.01942 1.88212 A49 1.89439 0.00515 0.00000 -0.00021 -0.00033 1.89406 A50 2.09952 0.01728 0.00000 0.02922 0.02889 2.12841 A51 1.91087 -0.01323 0.00000 -0.01993 -0.01964 1.89123 A52 1.86748 -0.00016 0.00000 0.00700 0.00712 1.87459 A53 2.29759 0.00684 0.00000 0.04197 0.04171 2.33931 D1 0.68239 -0.01182 0.00000 0.00187 0.00245 0.68484 D2 -2.69731 0.01123 0.00000 0.06120 0.06175 -2.63556 D3 -0.67829 0.01268 0.00000 0.00151 0.00087 -0.67742 D4 2.70825 -0.00849 0.00000 -0.05501 -0.05568 2.65257 D5 0.00089 -0.00039 0.00000 -0.00125 -0.00127 -0.00038 D6 2.49858 -0.01061 0.00000 0.03167 0.03205 2.53064 D7 -2.02998 0.00335 0.00000 0.02242 0.02229 -2.00769 D8 -2.49236 0.01208 0.00000 -0.02824 -0.02845 -2.52081 D9 0.00533 0.00186 0.00000 0.00469 0.00487 0.01020 D10 1.75996 0.01581 0.00000 -0.00457 -0.00490 1.75506 D11 2.03655 -0.00286 0.00000 -0.02102 -0.02102 2.01553 D12 -1.74894 -0.01308 0.00000 0.01190 0.01230 -1.73664 D13 0.00569 0.00087 0.00000 0.00264 0.00253 0.00822 D14 -1.77633 -0.02648 0.00000 -0.05461 -0.05455 -1.83089 D15 1.07787 0.00123 0.00000 0.01458 0.01426 1.09212 D16 0.40960 -0.01407 0.00000 -0.01187 -0.01144 0.39816 D17 -3.01939 0.01365 0.00000 0.05732 0.05738 -2.96201 D18 2.18897 -0.00901 0.00000 -0.01717 -0.01687 2.17210 D19 -1.24002 0.01870 0.00000 0.05202 0.05194 -1.18808 D20 0.72991 0.02351 0.00000 0.00085 0.00076 0.73067 D21 -1.13410 0.00693 0.00000 -0.00529 -0.00530 -1.13940 D22 -3.02648 -0.00290 0.00000 0.00120 0.00109 -3.02539 D23 -1.23902 0.02443 0.00000 0.00572 0.00579 -1.23323 D24 -3.10303 0.00785 0.00000 -0.00042 -0.00027 -3.10330 D25 1.28777 -0.00198 0.00000 0.00607 0.00612 1.29389 D26 -3.00536 -0.00386 0.00000 -0.01358 -0.01364 -3.01900 D27 1.41382 -0.02044 0.00000 -0.01972 -0.01970 1.39412 D28 -0.47857 -0.03027 0.00000 -0.01323 -0.01331 -0.49188 D29 -0.41977 0.01089 0.00000 0.00332 0.00289 -0.41688 D30 3.00153 -0.01896 0.00000 -0.06873 -0.06885 2.93269 D31 1.77588 0.02768 0.00000 0.05672 0.05685 1.83273 D32 -1.08600 -0.00217 0.00000 -0.01533 -0.01489 -1.10089 D33 -2.32778 0.01756 0.00000 0.01472 0.01448 -2.31331 D34 1.09352 -0.01230 0.00000 -0.05733 -0.05726 1.03626 D35 1.19839 -0.02736 0.00000 -0.01381 -0.01380 1.18459 D36 3.09150 -0.00948 0.00000 -0.00416 -0.00426 3.08724 D37 -1.26069 -0.00048 0.00000 -0.01202 -0.01202 -1.27271 D38 -0.81799 -0.02403 0.00000 -0.00811 -0.00794 -0.82593 D39 1.07512 -0.00616 0.00000 0.00154 0.00160 1.07672 D40 3.00612 0.00285 0.00000 -0.00631 -0.00616 2.99996 D41 2.98158 0.00110 0.00000 0.00343 0.00371 2.98529 D42 -1.40849 0.01898 0.00000 0.01308 0.01325 -1.39524 D43 0.52251 0.02798 0.00000 0.00523 0.00549 0.52800 D44 1.99502 -0.01197 0.00000 -0.01828 -0.02041 1.97461 D45 -1.43547 0.00956 0.00000 0.04556 0.04576 -1.38971 D46 -1.91365 0.00695 0.00000 0.02675 0.02852 -1.88513 D47 1.52451 -0.01231 0.00000 -0.03385 -0.03421 1.49029 D48 0.46497 0.00800 0.00000 -0.04743 -0.04738 0.41759 D49 -0.58528 -0.01072 0.00000 0.01715 0.01676 -0.56852 D50 -1.17831 0.00161 0.00000 -0.00604 -0.00585 -1.18416 D51 2.01938 -0.00162 0.00000 -0.03056 -0.03050 1.98888 D52 -3.11735 0.00246 0.00000 0.01236 0.01264 -3.10472 D53 0.08034 -0.00077 0.00000 -0.01216 -0.01202 0.06833 D54 0.95748 -0.00459 0.00000 -0.03688 -0.03695 0.92053 D55 -2.12801 -0.00782 0.00000 -0.06140 -0.06161 -2.18961 D56 -1.06160 -0.00664 0.00000 -0.00644 -0.00568 -1.06727 D57 -3.08789 -0.00325 0.00000 -0.00877 -0.00860 -3.09649 D58 1.17913 0.00855 0.00000 0.01398 0.01396 1.19310 D59 3.10618 -0.00353 0.00000 0.01855 0.01931 3.12549 D60 1.07989 -0.00014 0.00000 0.01622 0.01638 1.09628 D61 -0.93627 0.01166 0.00000 0.03897 0.03895 -0.89733 D62 0.90249 -0.01172 0.00000 -0.03380 -0.03326 0.86923 D63 -1.12380 -0.00834 0.00000 -0.03613 -0.03618 -1.15999 D64 -3.13997 0.00347 0.00000 -0.01338 -0.01362 3.12960 D65 -0.00089 -0.00028 0.00000 0.00248 0.00242 0.00154 D66 -3.08387 -0.00458 0.00000 -0.02945 -0.02945 -3.11332 D67 3.07969 0.00378 0.00000 0.02943 0.02939 3.10908 D68 -0.00330 -0.00052 0.00000 -0.00250 -0.00248 -0.00578 D69 1.31186 -0.00702 0.00000 0.00914 0.00898 1.32084 D70 3.12502 -0.00070 0.00000 -0.01213 -0.01225 3.11277 D71 -0.95456 0.00471 0.00000 0.03012 0.03018 -0.92439 D72 -1.88357 -0.00355 0.00000 0.03821 0.03814 -1.84544 D73 -0.07042 0.00277 0.00000 0.01695 0.01691 -0.05351 D74 2.13318 0.00819 0.00000 0.05919 0.05934 2.19252 D75 -1.32083 -0.00443 0.00000 -0.01904 -0.01897 -1.33980 D76 0.91749 0.01109 0.00000 0.00556 0.00513 0.92262 D77 2.94519 0.00738 0.00000 0.00303 0.00295 2.94815 D78 0.92870 -0.01250 0.00000 -0.03403 -0.03394 0.89476 D79 -3.11616 0.00303 0.00000 -0.00943 -0.00984 -3.12600 D80 -1.08846 -0.00069 0.00000 -0.01196 -0.01202 -1.10048 D81 3.12761 -0.00616 0.00000 0.01044 0.01067 3.13828 D82 -0.91725 0.00937 0.00000 0.03503 0.03477 -0.88248 D83 1.11045 0.00565 0.00000 0.03251 0.03259 1.14304 D84 0.68661 -0.01054 0.00000 0.05343 0.05399 0.74061 D85 2.73379 -0.01022 0.00000 0.04916 0.04981 2.78360 D86 -1.35674 -0.01520 0.00000 0.05235 0.05365 -1.30308 D87 0.00541 0.00111 0.00000 -0.00018 -0.00024 0.00518 D88 -2.10040 0.00427 0.00000 0.00737 0.00731 -2.09310 D89 2.01052 0.00274 0.00000 -0.00791 -0.00803 2.00249 D90 2.10522 -0.00394 0.00000 -0.01371 -0.01364 2.09158 D91 -0.00060 -0.00079 0.00000 -0.00616 -0.00610 -0.00669 D92 -2.17286 -0.00231 0.00000 -0.02143 -0.02143 -2.19429 D93 -2.00449 -0.00168 0.00000 0.00601 0.00609 -1.99840 D94 2.17288 0.00148 0.00000 0.01357 0.01363 2.18652 D95 0.00062 -0.00005 0.00000 -0.00171 -0.00170 -0.00108 D96 -0.50625 0.00896 0.00000 -0.02615 -0.02648 -0.53273 D97 1.53941 0.01407 0.00000 -0.02123 -0.02229 1.51712 D98 -2.55112 0.00906 0.00000 -0.01942 -0.01983 -2.57095 Item Value Threshold Converged? Maximum Force 0.158020 0.000450 NO RMS Force 0.020641 0.000300 NO Maximum Displacement 0.078017 0.001800 NO RMS Displacement 0.021862 0.001200 NO Predicted change in Energy=-2.812392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.186926 0.092473 0.060301 2 6 0 0.298789 0.847476 -1.072707 3 1 0 0.108519 1.160582 -2.081009 4 6 0 0.317425 -0.694421 -1.076117 5 1 0 0.135048 -1.018206 -2.082652 6 6 0 1.374747 -0.962011 -0.040091 7 6 0 1.360409 1.135830 -0.045782 8 8 0 1.685408 -1.974614 0.514614 9 8 0 1.666744 2.160284 0.488904 10 6 0 -1.341547 -1.343228 0.111459 11 6 0 -2.447707 -0.923337 -0.715472 12 6 0 -2.451929 0.765114 -0.710837 13 6 0 -1.344745 1.176379 0.118045 14 1 0 -1.347896 -2.426750 0.053366 15 1 0 -3.121832 -1.605034 -1.188703 16 1 0 -3.124603 1.448704 -1.182714 17 1 0 -1.361782 2.261158 0.072492 18 6 0 -0.891083 -1.023128 1.540460 19 1 0 0.005273 -1.600781 1.731061 20 1 0 -1.651895 -1.359391 2.231072 21 6 0 -0.887828 0.850704 1.544046 22 1 0 0.010817 1.422035 1.743199 23 1 0 -1.646811 1.191080 2.233863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.327831 0.000000 3 H 3.169518 1.072806 0.000000 4 C 2.325012 1.542014 2.120021 0.000000 5 H 3.167974 2.127809 2.178950 1.072945 0.000000 6 C 1.334784 2.344830 3.205322 1.504289 2.389994 7 C 1.335282 1.504911 2.389558 2.345042 3.207837 8 O 2.175032 3.522285 4.365008 2.457782 3.172401 9 O 2.174887 2.456297 3.167321 3.524102 4.365982 10 C 3.809721 2.981969 3.630245 2.140906 2.664601 11 C 4.807652 3.287345 3.569552 2.797932 2.923834 12 C 4.750376 2.775641 2.930812 3.151665 3.428491 13 C 3.694711 2.056033 2.635918 2.772856 3.442246 14 H 4.340679 3.834080 4.421047 2.655182 2.957312 15 H 5.711781 4.210571 4.345113 3.559548 3.427940 16 H 5.621102 3.477527 3.367941 4.056095 4.185792 17 H 4.158927 2.463224 2.830304 3.588104 4.199925 18 C 3.592989 3.426893 4.345438 2.900865 3.765622 19 H 3.227717 3.733795 4.708255 2.966340 3.860135 20 H 4.642919 4.426102 5.295598 3.906137 4.681644 21 C 3.497217 2.873232 3.772235 3.271896 4.206190 22 H 3.055377 2.888316 3.834380 3.538635 4.539532 23 H 4.541899 3.851860 4.658351 4.285943 5.166068 6 7 8 9 10 6 C 0.000000 7 C 2.097898 0.000000 8 O 1.195647 3.177189 0.000000 9 O 3.180224 1.195508 4.135020 0.000000 10 C 2.747099 3.670289 3.118276 4.633237 0.000000 11 C 3.881855 4.380685 4.438574 5.280905 1.443508 12 C 4.251625 3.887627 5.111301 4.511025 2.520759 13 C 3.463143 2.710414 4.389516 3.189777 2.519618 14 H 3.093054 4.476239 3.101308 5.506236 1.085096 15 H 4.685298 5.376717 5.113456 6.318422 2.219995 16 H 5.230802 4.637439 6.142983 5.124224 3.556551 17 H 4.229668 2.947995 5.236660 3.058684 3.604654 18 C 2.763307 3.499497 2.931892 4.216914 1.532131 19 H 2.328189 3.533073 2.107689 4.295236 2.122114 20 H 3.804820 4.525944 3.802936 5.141656 2.142273 21 C 3.303737 2.768289 3.957739 3.058458 2.659230 22 H 3.274768 2.259152 3.981319 2.204623 3.483984 23 H 4.351607 3.774017 4.907252 3.868319 3.319714 11 12 13 14 15 11 C 0.000000 12 C 1.688463 0.000000 13 C 2.513978 1.442927 0.000000 14 H 2.015179 3.462786 3.603711 0.000000 15 H 1.069160 2.508930 3.549914 2.316204 0.000000 16 H 2.510594 1.068856 2.221268 4.438887 3.053745 17 H 3.455594 2.010017 1.085869 4.687967 4.431234 18 C 2.742675 3.271450 2.658365 2.095299 3.572560 19 H 3.530094 4.195016 3.483817 2.308235 4.278297 20 H 3.083112 3.715966 3.315019 2.444192 3.730404 21 C 3.268924 2.745584 1.532421 3.629806 4.299923 22 H 4.194064 3.538213 2.130498 4.417554 5.250970 23 H 3.716284 3.082355 2.137321 4.234691 4.659173 16 17 18 19 20 16 H 0.000000 17 H 2.311528 0.000000 18 C 4.302818 3.628088 0.000000 19 H 5.252196 4.419758 1.083266 0.000000 20 H 4.659206 4.225163 1.081135 1.747709 0.000000 21 C 3.577148 2.092721 1.873839 2.615795 2.437278 22 H 4.288653 2.319357 2.614068 3.022845 3.277035 23 H 3.731385 2.428545 2.440215 3.282785 2.550477 21 22 23 21 C 0.000000 22 H 1.083349 0.000000 23 H 1.080628 1.744082 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.213073 0.176065 -0.196304 2 6 0 -0.352686 -0.854425 -1.142796 3 1 0 -0.128566 -1.240432 -2.118337 4 6 0 -0.183855 0.676625 -1.214831 5 1 0 0.109576 0.923218 -2.216979 6 6 0 -1.273833 1.120937 -0.278124 7 6 0 -1.513688 -0.961394 -0.191276 8 8 0 -1.499106 2.190864 0.205693 9 8 0 -1.980306 -1.913098 0.361684 10 6 0 1.450232 1.187475 0.070576 11 6 0 2.554789 0.597405 -0.647398 12 6 0 2.353822 -1.077216 -0.568897 13 6 0 1.147292 -1.311148 0.187146 14 1 0 1.592195 2.258151 -0.033979 15 1 0 3.339417 1.169190 -1.095195 16 1 0 2.971310 -1.859089 -0.955986 17 1 0 1.035907 -2.391284 0.190377 18 6 0 0.860965 0.998329 1.472152 19 1 0 0.029775 1.686635 1.566071 20 1 0 1.604384 1.278693 2.205348 21 6 0 0.630189 -0.859304 1.557093 22 1 0 -0.343264 -1.309678 1.709401 23 1 0 1.289780 -1.249760 2.318828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362701 0.8671027 0.6907407 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.4002625234 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.29D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000817 -0.003725 0.004804 Ang= 0.70 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.379851363 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004911338 0.001918913 0.031812673 2 6 -0.055955805 -0.090942044 0.054215489 3 1 0.008352197 0.032620588 0.013815809 4 6 -0.042981969 0.065154610 0.048075683 5 1 0.011741948 -0.031432563 0.013338854 6 6 0.030262767 -0.108386863 -0.061027367 7 6 0.030392324 0.108572244 -0.058897943 8 8 -0.012394630 -0.009149791 0.004323194 9 8 -0.015294856 0.008495923 0.004775193 10 6 0.006889999 -0.048049689 -0.046672019 11 6 0.013388586 0.178395120 0.040436007 12 6 0.013550375 -0.179160639 0.038021335 13 6 0.009678638 0.073903981 -0.048789800 14 1 0.015749544 -0.002503919 -0.004300752 15 1 0.003478147 0.004196453 -0.007711446 16 1 0.003318908 -0.004323421 -0.007217867 17 1 0.009369681 0.003507619 0.000829503 18 6 -0.012705477 0.080202254 -0.010993363 19 1 -0.001879421 0.017333685 0.004826614 20 1 -0.003681718 0.007756792 -0.000343640 21 6 -0.010612657 -0.083927880 -0.013434416 22 1 -0.002128853 -0.016086084 0.005132087 23 1 -0.003449067 -0.008095289 -0.000213828 ------------------------------------------------------------------- Cartesian Forces: Max 0.179160639 RMS 0.047360527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.144017498 RMS 0.017105330 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04597 0.00470 0.00627 0.00764 0.01298 Eigenvalues --- 0.01595 0.01811 0.02190 0.02308 0.02391 Eigenvalues --- 0.02755 0.02949 0.03282 0.03345 0.03515 Eigenvalues --- 0.03691 0.04138 0.04189 0.04867 0.05037 Eigenvalues --- 0.05190 0.05218 0.05614 0.06038 0.06143 Eigenvalues --- 0.06296 0.06992 0.08269 0.08711 0.08990 Eigenvalues --- 0.11197 0.11685 0.12403 0.13378 0.15137 Eigenvalues --- 0.15985 0.15997 0.16632 0.17715 0.19129 Eigenvalues --- 0.19234 0.22413 0.23550 0.25689 0.26954 Eigenvalues --- 0.27693 0.29645 0.29878 0.31657 0.32162 Eigenvalues --- 0.34051 0.35825 0.35825 0.35885 0.35888 Eigenvalues --- 0.36021 0.36029 0.37070 0.37071 0.53417 Eigenvalues --- 0.53766 1.01670 1.033191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R13 D86 1 0.46050 0.39468 -0.27362 -0.22785 0.17650 D84 D85 D55 D48 D74 1 0.16563 0.15694 -0.14858 -0.14345 0.14109 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.13575 -0.00722 -0.05957 -0.04597 2 R2 0.13621 -0.00851 -0.00047 0.00470 3 R3 -0.01369 -0.00367 -0.03205 0.00627 4 R4 0.00752 -0.10953 -0.00833 0.00764 5 R5 -0.01835 -0.00680 -0.00436 0.01298 6 R6 -0.16864 0.39468 0.00660 0.01595 7 R7 -0.01346 -0.00514 0.01169 0.01811 8 R8 -0.01878 -0.01267 -0.00212 0.02190 9 R9 -0.17406 0.46050 -0.00834 0.02308 10 R10 0.00658 -0.00686 0.00963 0.02391 11 R11 0.00765 -0.00889 0.08289 0.02755 12 R12 -0.01747 -0.27362 -0.03841 0.02949 13 R13 -0.00002 -0.22785 0.00379 0.03282 14 R14 -0.05268 -0.09385 -0.01036 0.03345 15 R15 0.00899 0.00223 -0.04311 0.03515 16 R16 -0.03664 -0.01752 0.00362 0.03691 17 R17 -0.47341 0.05877 0.02134 0.04138 18 R18 -0.00356 -0.00032 -0.01080 0.04189 19 R19 -0.05457 -0.08974 -0.04496 0.04867 20 R20 -0.00408 -0.00067 0.00182 0.05037 21 R21 0.01029 0.00246 0.02525 0.05190 22 R22 -0.03608 -0.01464 0.01438 0.05218 23 R23 0.00248 -0.00116 0.02345 0.05614 24 R24 -0.00046 -0.00126 0.00069 0.06038 25 R25 -0.27179 0.02842 0.00223 0.06143 26 R26 0.00173 -0.00197 -0.01271 0.06296 27 R27 -0.00132 -0.00075 -0.00057 0.06992 28 A1 0.14248 -0.08428 0.01483 0.08269 29 A2 0.03858 0.01388 -0.00485 0.08711 30 A3 -0.11009 0.07208 -0.01763 0.08990 31 A4 -0.03676 -0.03399 0.01262 0.11197 32 A5 0.07809 -0.00606 0.01954 0.11685 33 A6 0.01983 -0.01167 -0.01140 0.12403 34 A7 0.04766 -0.05480 0.01060 0.13378 35 A8 0.04758 0.01898 -0.11277 0.15137 36 A9 0.07765 -0.00500 0.00190 0.15985 37 A10 -0.03005 -0.00453 -0.00494 0.15997 38 A11 -0.10781 0.07497 -0.03582 0.16632 39 A12 -0.03112 -0.04444 0.01226 0.17715 40 A13 0.04508 -0.05728 -0.01323 0.19129 41 A14 -0.10388 0.02286 -0.01489 0.19234 42 A15 0.11517 -0.04468 -0.08466 0.22413 43 A16 0.02196 0.02831 0.00148 0.23550 44 A17 -0.10249 0.02330 -0.02121 0.25689 45 A18 0.11675 -0.04252 0.00209 0.26954 46 A19 0.01890 0.02564 0.01724 0.27693 47 A20 -0.01790 0.11019 -0.00003 0.29645 48 A21 -0.00555 0.07599 -0.01377 0.29878 49 A22 0.04502 -0.03688 -0.04183 0.31657 50 A23 -0.03862 -0.02722 0.00197 0.32162 51 A24 -0.00915 -0.06384 -0.00071 0.34051 52 A25 0.07472 0.02366 -0.00038 0.35825 53 A26 -0.12087 0.07581 -0.00013 0.35825 54 A27 0.04770 0.00093 -0.00267 0.35885 55 A28 0.07872 0.00678 -0.00716 0.35888 56 A29 -0.02227 -0.00162 0.00075 0.36021 57 A30 -0.05479 -0.00357 0.00580 0.36029 58 A31 0.07150 0.00278 -0.00002 0.37070 59 A32 -0.05132 -0.00302 -0.00222 0.37071 60 A33 -0.01871 0.00177 0.04906 0.53417 61 A34 0.04580 -0.02439 0.06534 0.53766 62 A35 -0.00120 -0.05238 -0.00414 1.01670 63 A36 -0.01232 -0.05240 -0.00185 1.03319 64 A37 0.06759 0.02298 0.000001000.00000 65 A38 -0.11607 0.06796 0.000001000.00000 66 A39 0.04421 0.00087 0.000001000.00000 67 A40 -0.04992 -0.02796 0.000001000.00000 68 A41 0.00695 -0.00927 0.000001000.00000 69 A42 0.03107 0.00194 0.000001000.00000 70 A43 0.00518 0.03244 0.000001000.00000 71 A44 0.05646 0.01589 0.000001000.00000 72 A45 -0.05150 -0.01824 0.000001000.00000 73 A46 0.03321 0.08080 0.000001000.00000 74 A47 0.03080 0.00134 0.000001000.00000 75 A48 -0.04074 -0.02533 0.000001000.00000 76 A49 0.00056 -0.00703 0.000001000.00000 77 A50 0.05290 0.02630 0.000001000.00000 78 A51 -0.04785 -0.01770 0.000001000.00000 79 A52 0.00153 0.01782 0.000001000.00000 80 A53 0.00748 0.09410 0.000001000.00000 81 D1 -0.10426 0.05067 0.000001000.00000 82 D2 0.06381 0.08721 0.000001000.00000 83 D3 0.11067 -0.04551 0.000001000.00000 84 D4 -0.04835 -0.08001 0.000001000.00000 85 D5 -0.00109 -0.00413 0.000001000.00000 86 D6 -0.04117 0.10459 0.000001000.00000 87 D7 0.02658 0.04025 0.000001000.00000 88 D8 0.05017 -0.10248 0.000001000.00000 89 D9 0.01009 0.00624 0.000001000.00000 90 D10 0.07784 -0.05810 0.000001000.00000 91 D11 -0.02010 -0.04170 0.000001000.00000 92 D12 -0.06018 0.06703 0.000001000.00000 93 D13 0.00756 0.00268 0.000001000.00000 94 D14 -0.16437 -0.04675 0.000001000.00000 95 D15 0.03133 -0.01654 0.000001000.00000 96 D16 -0.09800 0.04231 0.000001000.00000 97 D17 0.09769 0.07252 0.000001000.00000 98 D18 -0.05287 0.01707 0.000001000.00000 99 D19 0.14282 0.04728 0.000001000.00000 100 D20 0.12616 -0.01350 0.000001000.00000 101 D21 0.04465 -0.01642 0.000001000.00000 102 D22 0.00095 0.01343 0.000001000.00000 103 D23 0.08588 -0.01172 0.000001000.00000 104 D24 0.00437 -0.01463 0.000001000.00000 105 D25 -0.03933 0.01521 0.000001000.00000 106 D26 -0.00811 0.00803 0.000001000.00000 107 D27 -0.08962 0.00512 0.000001000.00000 108 D28 -0.13332 0.03496 0.000001000.00000 109 D29 0.08194 -0.05425 0.000001000.00000 110 D30 -0.12345 -0.08666 0.000001000.00000 111 D31 0.16508 0.05159 0.000001000.00000 112 D32 -0.04032 0.01918 0.000001000.00000 113 D33 0.08848 -0.03519 0.000001000.00000 114 D34 -0.11691 -0.06760 0.000001000.00000 115 D35 -0.10373 0.00462 0.000001000.00000 116 D36 -0.01769 0.00834 0.000001000.00000 117 D37 0.01750 -0.02536 0.000001000.00000 118 D38 -0.12890 0.00645 0.000001000.00000 119 D39 -0.04286 0.01018 0.000001000.00000 120 D40 -0.00767 -0.02352 0.000001000.00000 121 D41 -0.01150 -0.02098 0.000001000.00000 122 D42 0.07454 -0.01725 0.000001000.00000 123 D43 0.10973 -0.05095 0.000001000.00000 124 D44 -0.10039 0.02060 0.000001000.00000 125 D45 0.09745 0.06273 0.000001000.00000 126 D46 0.08951 0.00806 0.000001000.00000 127 D47 -0.09644 -0.03183 0.000001000.00000 128 D48 0.00325 -0.14345 0.000001000.00000 129 D49 -0.03789 0.08355 0.000001000.00000 130 D50 0.02135 -0.01139 0.000001000.00000 131 D51 -0.02885 -0.06036 0.000001000.00000 132 D52 0.02473 0.02376 0.000001000.00000 133 D53 -0.02547 -0.02521 0.000001000.00000 134 D54 -0.03387 -0.09961 0.000001000.00000 135 D55 -0.08407 -0.14858 0.000001000.00000 136 D56 -0.04688 0.01380 0.000001000.00000 137 D57 -0.02985 -0.00463 0.000001000.00000 138 D58 0.01079 0.01863 0.000001000.00000 139 D59 -0.00859 0.09137 0.000001000.00000 140 D60 0.00844 0.07295 0.000001000.00000 141 D61 0.04908 0.09621 0.000001000.00000 142 D62 -0.07579 -0.03975 0.000001000.00000 143 D63 -0.05876 -0.05818 0.000001000.00000 144 D64 -0.01812 -0.03492 0.000001000.00000 145 D65 0.00181 0.00787 0.000001000.00000 146 D66 -0.06045 -0.05681 0.000001000.00000 147 D67 0.05721 0.06095 0.000001000.00000 148 D68 -0.00506 -0.00373 0.000001000.00000 149 D69 -0.05194 0.02710 0.000001000.00000 150 D70 -0.01804 -0.03001 0.000001000.00000 151 D71 0.03087 0.08147 0.000001000.00000 152 D72 0.00479 0.08672 0.000001000.00000 153 D73 0.03869 0.02961 0.000001000.00000 154 D74 0.08760 0.14109 0.000001000.00000 155 D75 0.01412 -0.03338 0.000001000.00000 156 D76 0.07285 -0.01526 0.000001000.00000 157 D77 0.05334 -0.01139 0.000001000.00000 158 D78 -0.05201 -0.07796 0.000001000.00000 159 D79 0.00673 -0.05984 0.000001000.00000 160 D80 -0.01278 -0.05597 0.000001000.00000 161 D81 0.00423 0.04121 0.000001000.00000 162 D82 0.06297 0.05932 0.000001000.00000 163 D83 0.04346 0.06319 0.000001000.00000 164 D84 0.00034 0.16563 0.000001000.00000 165 D85 -0.01469 0.15694 0.000001000.00000 166 D86 -0.03650 0.17650 0.000001000.00000 167 D87 0.00483 -0.00750 0.000001000.00000 168 D88 0.00047 0.00890 0.000001000.00000 169 D89 0.00118 -0.02162 0.000001000.00000 170 D90 -0.00105 -0.03334 0.000001000.00000 171 D91 -0.00542 -0.01693 0.000001000.00000 172 D92 -0.00471 -0.04746 0.000001000.00000 173 D93 0.00278 0.00910 0.000001000.00000 174 D94 -0.00158 0.02551 0.000001000.00000 175 D95 -0.00087 -0.00502 0.000001000.00000 176 D96 0.00916 -0.10348 0.000001000.00000 177 D97 0.05204 -0.10562 0.000001000.00000 178 D98 0.02863 -0.09149 0.000001000.00000 RFO step: Lambda0=4.086884227D-02 Lambda=-1.65352408D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.02396707 RMS(Int)= 0.00060917 Iteration 2 RMS(Cart)= 0.00055958 RMS(Int)= 0.00029269 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00029269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52238 0.04952 0.00000 0.02314 0.02332 2.54569 R2 2.52332 0.04968 0.00000 0.02189 0.02206 2.54538 R3 2.02731 -0.00495 0.00000 -0.00431 -0.00431 2.02300 R4 2.91398 -0.00185 0.00000 -0.05208 -0.05235 2.86164 R5 2.84387 -0.00483 0.00000 -0.00677 -0.00688 2.83699 R6 3.88534 -0.03762 0.00000 0.07143 0.07143 3.95677 R7 2.02757 -0.00502 0.00000 -0.00492 -0.00492 2.02265 R8 2.84269 -0.00509 0.00000 -0.00973 -0.01001 2.83268 R9 4.04573 -0.03967 0.00000 0.09186 0.09152 4.13725 R10 2.25944 -0.00389 0.00000 -0.00609 -0.00592 2.25352 R11 2.25918 -0.00472 0.00000 -0.00673 -0.00661 2.25257 R12 3.98295 0.01078 0.00000 -0.08228 -0.08222 3.90073 R13 4.16613 0.01121 0.00000 -0.06559 -0.06561 4.10052 R14 2.72783 -0.01999 0.00000 -0.04064 -0.04051 2.68732 R15 2.05053 0.00264 0.00000 0.00180 0.00180 2.05234 R16 2.89531 -0.01165 0.00000 -0.01467 -0.01448 2.88083 R17 3.19073 -0.14402 0.00000 -0.16873 -0.16824 3.02249 R18 2.02042 -0.00146 0.00000 -0.00115 -0.00115 2.01927 R19 2.72674 -0.01985 0.00000 -0.03972 -0.03954 2.68719 R20 2.01985 -0.00167 0.00000 -0.00141 -0.00141 2.01844 R21 2.05199 0.00332 0.00000 0.00253 0.00253 2.05452 R22 2.89586 -0.01072 0.00000 -0.01358 -0.01351 2.88235 R23 2.04708 0.00088 0.00000 0.00040 0.00042 2.04750 R24 2.04305 -0.00004 0.00000 -0.00024 -0.00024 2.04280 R25 3.54104 -0.06816 0.00000 -0.09818 -0.09861 3.44243 R26 2.04723 0.00079 0.00000 -0.00096 -0.00094 2.04629 R27 2.04209 -0.00026 0.00000 -0.00017 -0.00017 2.04192 A1 1.80769 0.01510 0.00000 -0.00756 -0.00733 1.80036 A2 1.86701 0.00308 0.00000 0.02191 0.02189 1.88890 A3 2.36107 -0.02113 0.00000 -0.00776 -0.00847 2.35260 A4 1.93464 -0.00345 0.00000 -0.02489 -0.02502 1.90962 A5 1.75644 0.01848 0.00000 0.01380 0.01394 1.77038 A6 1.74254 0.00058 0.00000 0.00472 0.00471 1.74725 A7 1.70929 0.00850 0.00000 -0.00314 -0.00357 1.70572 A8 1.87734 0.00458 0.00000 0.02609 0.02583 1.90317 A9 1.75671 0.01915 0.00000 0.01434 0.01461 1.77132 A10 1.86757 -0.00929 0.00000 -0.01013 -0.01017 1.85740 A11 2.36297 -0.02098 0.00000 -0.00608 -0.00696 2.35600 A12 1.87256 -0.00130 0.00000 -0.02708 -0.02690 1.84566 A13 1.67972 0.00714 0.00000 -0.00280 -0.00327 1.67645 A14 1.91659 -0.02181 0.00000 -0.00577 -0.00620 1.91039 A15 2.06698 0.01746 0.00000 -0.00343 -0.00349 2.06348 A16 2.28207 0.00817 0.00000 0.01951 0.01845 2.30052 A17 1.91893 -0.02115 0.00000 -0.00518 -0.00561 1.91333 A18 2.06626 0.01718 0.00000 -0.00244 -0.00268 2.06357 A19 2.27857 0.00762 0.00000 0.01768 0.01702 2.29559 A20 1.48110 -0.01304 0.00000 0.02648 0.02589 1.50699 A21 1.34389 -0.00827 0.00000 0.02119 0.02087 1.36476 A22 1.75980 0.01024 0.00000 -0.00322 -0.00381 1.75599 A23 1.85193 -0.00741 0.00000 -0.02122 -0.02126 1.83067 A24 1.79900 0.00128 0.00000 -0.02229 -0.02249 1.77651 A25 1.82896 0.01520 0.00000 0.03840 0.03858 1.86754 A26 2.34456 -0.02760 0.00000 -0.01688 -0.01753 2.32703 A27 1.83410 0.00891 0.00000 0.01569 0.01538 1.84948 A28 1.86630 0.02010 0.00000 0.03179 0.03208 1.89838 A29 2.15467 -0.00551 0.00000 -0.00837 -0.00877 2.14590 A30 2.26170 -0.01446 0.00000 -0.02239 -0.02279 2.23891 A31 1.85947 0.01896 0.00000 0.02875 0.02903 1.88849 A32 2.26518 -0.01387 0.00000 -0.02133 -0.02182 2.24335 A33 2.15823 -0.00497 0.00000 -0.00647 -0.00697 2.15126 A34 1.80810 0.01111 0.00000 0.00113 0.00047 1.80858 A35 1.71940 -0.00080 0.00000 -0.01706 -0.01710 1.70230 A36 1.84065 0.00026 0.00000 -0.01871 -0.01893 1.82172 A37 1.82203 0.01416 0.00000 0.03682 0.03700 1.85903 A38 2.35008 -0.02673 0.00000 -0.01893 -0.01940 2.33068 A39 1.82970 0.00825 0.00000 0.01465 0.01448 1.84418 A40 1.87128 -0.00998 0.00000 -0.02260 -0.02208 1.84919 A41 1.90065 0.00408 0.00000 -0.00047 -0.00061 1.90004 A42 1.78362 0.00380 0.00000 0.01237 0.01235 1.79597 A43 1.87973 0.00199 0.00000 0.01555 0.01574 1.89548 A44 2.13114 0.01069 0.00000 0.01474 0.01422 2.14535 A45 1.88707 -0.01058 0.00000 -0.02133 -0.02117 1.86590 A46 2.28185 0.00868 0.00000 0.03654 0.03590 2.31775 A47 1.78260 0.00305 0.00000 0.01250 0.01244 1.79504 A48 1.88212 -0.00840 0.00000 -0.01909 -0.01888 1.86324 A49 1.89406 0.00350 0.00000 -0.00136 -0.00140 1.89266 A50 2.12841 0.01050 0.00000 0.01685 0.01661 2.14502 A51 1.89123 -0.00997 0.00000 -0.02021 -0.02009 1.87115 A52 1.87459 0.00119 0.00000 0.00958 0.00969 1.88428 A53 2.33931 0.00311 0.00000 0.03100 0.03073 2.37003 D1 0.68484 -0.01335 0.00000 -0.01445 -0.01426 0.67058 D2 -2.63556 0.00648 0.00000 0.03969 0.03911 -2.59646 D3 -0.67742 0.01419 0.00000 0.01805 0.01784 -0.65958 D4 2.65257 -0.00390 0.00000 -0.03226 -0.03188 2.62068 D5 -0.00038 -0.00045 0.00000 -0.00204 -0.00221 -0.00258 D6 2.53064 -0.00857 0.00000 0.02214 0.02273 2.55336 D7 -2.00769 0.00340 0.00000 0.02158 0.02162 -1.98607 D8 -2.52081 0.00988 0.00000 -0.01932 -0.01996 -2.54076 D9 0.01020 0.00175 0.00000 0.00486 0.00498 0.01518 D10 1.75506 0.01373 0.00000 0.00430 0.00387 1.75893 D11 2.01553 -0.00295 0.00000 -0.02000 -0.02029 1.99524 D12 -1.73664 -0.01108 0.00000 0.00418 0.00464 -1.73200 D13 0.00822 0.00089 0.00000 0.00362 0.00353 0.01175 D14 -1.83089 -0.02140 0.00000 -0.05971 -0.05974 -1.89063 D15 1.09212 0.00029 0.00000 -0.00475 -0.00456 1.08757 D16 0.39816 -0.01125 0.00000 -0.00970 -0.00976 0.38840 D17 -2.96201 0.01043 0.00000 0.04527 0.04542 -2.91659 D18 2.17210 -0.00543 0.00000 -0.00302 -0.00317 2.16893 D19 -1.18808 0.01626 0.00000 0.05195 0.05201 -1.13607 D20 0.73067 0.02459 0.00000 0.04610 0.04602 0.77669 D21 -1.13940 0.00733 0.00000 0.01212 0.01207 -1.12733 D22 -3.02539 -0.00127 0.00000 0.00691 0.00675 -3.01864 D23 -1.23323 0.02204 0.00000 0.02778 0.02795 -1.20528 D24 -3.10330 0.00477 0.00000 -0.00620 -0.00601 -3.10931 D25 1.29389 -0.00382 0.00000 -0.01141 -0.01132 1.28257 D26 -3.01900 0.00111 0.00000 0.01336 0.01348 -3.00552 D27 1.39412 -0.01615 0.00000 -0.02062 -0.02048 1.37364 D28 -0.49188 -0.02474 0.00000 -0.02583 -0.02579 -0.51767 D29 -0.41688 0.00864 0.00000 0.00118 0.00111 -0.41577 D30 2.93269 -0.01503 0.00000 -0.05810 -0.05842 2.87427 D31 1.83273 0.02239 0.00000 0.06188 0.06186 1.89459 D32 -1.10089 -0.00127 0.00000 0.00260 0.00233 -1.09856 D33 -2.31331 0.01313 0.00000 0.00973 0.00981 -2.30350 D34 1.03626 -0.01054 0.00000 -0.04955 -0.04972 0.98654 D35 1.18459 -0.02447 0.00000 -0.03490 -0.03491 1.14968 D36 3.08724 -0.00643 0.00000 -0.00088 -0.00103 3.08621 D37 -1.27271 0.00125 0.00000 0.00010 0.00011 -1.27259 D38 -0.82593 -0.02459 0.00000 -0.04695 -0.04695 -0.87288 D39 1.07672 -0.00655 0.00000 -0.01293 -0.01306 1.06366 D40 2.99996 0.00113 0.00000 -0.01195 -0.01192 2.98804 D41 2.98529 -0.00342 0.00000 -0.02249 -0.02238 2.96291 D42 -1.39524 0.01462 0.00000 0.01152 0.01150 -1.38374 D43 0.52800 0.02230 0.00000 0.01251 0.01264 0.54064 D44 1.97461 -0.01181 0.00000 -0.01544 -0.01553 1.95908 D45 -1.38971 0.00968 0.00000 0.04813 0.04825 -1.34146 D46 -1.88513 0.00752 0.00000 0.02192 0.02188 -1.86325 D47 1.49029 -0.01169 0.00000 -0.03689 -0.03714 1.45315 D48 0.41759 0.00563 0.00000 -0.05039 -0.05046 0.36713 D49 -0.56852 -0.00783 0.00000 0.02139 0.02131 -0.54721 D50 -1.18416 0.00306 0.00000 0.00351 0.00345 -1.18071 D51 1.98888 -0.00083 0.00000 -0.02788 -0.02813 1.96075 D52 -3.10472 0.00288 0.00000 0.01597 0.01620 -3.08851 D53 0.06833 -0.00101 0.00000 -0.01542 -0.01538 0.05295 D54 0.92053 -0.00417 0.00000 -0.04992 -0.04973 0.87080 D55 -2.18961 -0.00805 0.00000 -0.08131 -0.08131 -2.27092 D56 -1.06727 -0.00396 0.00000 -0.00481 -0.00400 -1.07128 D57 -3.09649 -0.00307 0.00000 -0.01077 -0.01042 -3.10691 D58 1.19310 0.00546 0.00000 0.00760 0.00788 1.20097 D59 3.12549 0.00060 0.00000 0.04243 0.04277 -3.11492 D60 1.09628 0.00149 0.00000 0.03647 0.03636 1.13263 D61 -0.89733 0.01002 0.00000 0.05484 0.05465 -0.84267 D62 0.86923 -0.00844 0.00000 -0.03092 -0.03051 0.83872 D63 -1.15999 -0.00755 0.00000 -0.03688 -0.03692 -1.19691 D64 3.12960 0.00098 0.00000 -0.01851 -0.01862 3.11097 D65 0.00154 -0.00002 0.00000 0.00335 0.00335 0.00489 D66 -3.11332 -0.00496 0.00000 -0.03712 -0.03683 3.13304 D67 3.10908 0.00447 0.00000 0.03778 0.03754 -3.13657 D68 -0.00578 -0.00047 0.00000 -0.00269 -0.00264 -0.00842 D69 1.32084 -0.00848 0.00000 -0.00957 -0.00956 1.31128 D70 3.11277 -0.00148 0.00000 -0.01633 -0.01647 3.09630 D71 -0.92439 0.00425 0.00000 0.04297 0.04279 -0.88160 D72 -1.84544 -0.00412 0.00000 0.02746 0.02769 -1.81774 D73 -0.05351 0.00287 0.00000 0.02070 0.02078 -0.03272 D74 2.19252 0.00860 0.00000 0.08000 0.08004 2.27256 D75 -1.33980 -0.00112 0.00000 -0.00243 -0.00269 -1.34249 D76 0.92262 0.00855 0.00000 0.01455 0.01394 0.93656 D77 2.94815 0.00732 0.00000 0.01499 0.01468 2.96282 D78 0.89476 -0.01078 0.00000 -0.04917 -0.04896 0.84581 D79 -3.12600 -0.00112 0.00000 -0.03220 -0.03233 3.12485 D80 -1.10048 -0.00235 0.00000 -0.03175 -0.03159 -1.13207 D81 3.13828 -0.00320 0.00000 0.01742 0.01753 -3.12738 D82 -0.88248 0.00646 0.00000 0.03440 0.03415 -0.84833 D83 1.14304 0.00523 0.00000 0.03484 0.03489 1.17793 D84 0.74061 -0.00825 0.00000 0.05363 0.05403 0.79463 D85 2.78360 -0.00763 0.00000 0.04936 0.04974 2.83334 D86 -1.30308 -0.01194 0.00000 0.04649 0.04704 -1.25604 D87 0.00518 0.00073 0.00000 -0.00167 -0.00176 0.00342 D88 -2.09310 0.00287 0.00000 0.00278 0.00242 -2.09067 D89 2.00249 0.00220 0.00000 -0.00524 -0.00549 1.99700 D90 2.09158 -0.00285 0.00000 -0.01229 -0.01197 2.07961 D91 -0.00669 -0.00070 0.00000 -0.00784 -0.00779 -0.01448 D92 -2.19429 -0.00137 0.00000 -0.01586 -0.01571 -2.20999 D93 -1.99840 -0.00148 0.00000 0.00146 0.00163 -1.99677 D94 2.18652 0.00066 0.00000 0.00591 0.00581 2.19233 D95 -0.00108 -0.00001 0.00000 -0.00211 -0.00211 -0.00319 D96 -0.53273 0.00676 0.00000 -0.03175 -0.03193 -0.56466 D97 1.51712 0.01082 0.00000 -0.01974 -0.02014 1.49698 D98 -2.57095 0.00637 0.00000 -0.02532 -0.02555 -2.59650 Item Value Threshold Converged? Maximum Force 0.144017 0.000450 NO RMS Force 0.017105 0.000300 NO Maximum Displacement 0.125481 0.001800 NO RMS Displacement 0.024058 0.001200 NO Predicted change in Energy=-4.681380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.205226 0.096783 0.062239 2 6 0 0.314547 0.831588 -1.083121 3 1 0 0.108147 1.166250 -2.078822 4 6 0 0.340775 -0.682489 -1.088230 5 1 0 0.144657 -1.031831 -2.080768 6 6 0 1.386002 -0.966497 -0.051980 7 6 0 1.366878 1.144046 -0.059022 8 8 0 1.668241 -1.962217 0.540449 9 8 0 1.643729 2.156390 0.506133 10 6 0 -1.364839 -1.335132 0.119305 11 6 0 -2.445071 -0.877015 -0.684132 12 6 0 -2.448306 0.722405 -0.678676 13 6 0 -1.362444 1.166068 0.125163 14 1 0 -1.356171 -2.419040 0.051698 15 1 0 -3.116045 -1.538633 -1.187977 16 1 0 -3.115098 1.388197 -1.181640 17 1 0 -1.362107 2.251979 0.072073 18 6 0 -0.894425 -0.999161 1.529921 19 1 0 -0.002048 -1.591049 1.695092 20 1 0 -1.651600 -1.312759 2.234844 21 6 0 -0.888916 0.822481 1.533771 22 1 0 0.004182 1.407586 1.714294 23 1 0 -1.644867 1.142966 2.236185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.329475 0.000000 3 H 3.182082 1.070524 0.000000 4 C 2.325300 1.514312 2.110266 0.000000 5 H 3.179967 2.120493 2.198385 1.070343 0.000000 6 C 1.347122 2.333319 3.207743 1.498991 2.379325 7 C 1.346956 1.501269 2.380019 2.334177 3.211809 8 O 2.180944 3.503399 4.368270 2.460176 3.171388 9 O 2.180437 2.459178 3.165499 3.506981 4.370816 10 C 3.846946 2.993466 3.641203 2.189338 2.685310 11 C 4.809429 3.270169 3.555139 2.821714 2.946396 12 C 4.753495 2.794433 2.948366 3.149672 3.430258 13 C 3.724997 2.093831 2.649564 2.791136 3.459515 14 H 4.360392 3.826969 4.420141 2.682288 2.953683 15 H 5.705571 4.171079 4.301791 3.562658 3.418494 16 H 5.614341 3.475915 3.353133 4.029829 4.158241 17 H 4.167833 2.482570 2.822552 3.585695 4.205766 18 C 3.600419 3.411926 4.326336 2.912166 3.757370 19 H 3.222894 3.699712 4.675176 2.947862 3.819865 20 H 4.645656 4.412805 5.277301 3.925508 4.682944 21 C 3.502250 2.880369 3.763394 3.263734 4.191854 22 H 3.048292 2.872913 3.802207 3.512243 4.513644 23 H 4.543540 3.867047 4.657563 4.280981 5.154437 6 7 8 9 10 6 C 0.000000 7 C 2.110641 0.000000 8 O 1.192513 3.177900 0.000000 9 O 3.182819 1.192011 4.118823 0.000000 10 C 2.780711 3.693291 3.125727 4.625132 0.000000 11 C 3.883908 4.359633 4.426804 5.228438 1.422070 12 C 4.236397 3.888108 5.063538 4.494979 2.458482 13 C 3.483270 2.735619 4.375349 3.187939 2.501208 14 H 3.104858 4.485848 3.097520 5.490034 1.086049 15 H 4.678275 5.344895 5.104534 6.259285 2.194794 16 H 5.203904 4.626876 6.088611 5.107360 3.488895 17 H 4.233920 2.948230 5.211701 3.038519 3.587423 18 C 2.775576 3.497366 2.910977 4.177065 1.524468 19 H 2.317112 3.525850 2.064178 4.262101 2.098999 20 H 3.817916 4.517623 3.783400 5.087497 2.135003 21 C 3.300045 2.780108 3.909000 3.041322 2.623454 22 H 3.265795 2.251898 3.937331 2.169901 3.455534 23 H 4.344157 3.786633 4.847099 3.851620 3.271172 11 12 13 14 15 11 C 0.000000 12 C 1.599433 0.000000 13 C 2.449740 1.422002 0.000000 14 H 2.026078 3.405126 3.585866 0.000000 15 H 1.068552 2.411961 3.480640 2.325740 0.000000 16 H 2.414050 1.068112 2.197468 4.371499 2.926837 17 H 3.396360 2.020655 1.087207 4.671067 4.362655 18 C 2.705818 3.202536 2.623091 2.101049 3.551562 19 H 3.484094 4.119590 3.452109 2.284723 4.244032 20 H 3.056123 3.642146 3.267866 2.465211 3.729788 21 C 3.198281 2.708622 1.525273 3.594764 4.235903 22 H 4.119550 3.494349 2.109819 4.388377 5.180657 23 H 3.639904 3.052671 2.129956 4.188462 4.591320 16 17 18 19 20 16 H 0.000000 17 H 2.321829 0.000000 18 C 4.240687 3.593599 0.000000 19 H 5.180982 4.387803 1.083490 0.000000 20 H 4.594491 4.179562 1.081006 1.757782 0.000000 21 C 3.556596 2.098555 1.821655 2.576372 2.373276 22 H 4.256374 2.297093 2.575641 2.998704 3.226897 23 H 3.728706 2.448111 2.377116 3.235193 2.455734 21 22 23 21 C 0.000000 22 H 1.082849 0.000000 23 H 1.080536 1.749789 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.234020 0.168813 -0.183124 2 6 0 -0.372514 -0.839763 -1.154732 3 1 0 -0.142172 -1.249582 -2.116508 4 6 0 -0.218744 0.664748 -1.231804 5 1 0 0.082258 0.934731 -2.222835 6 6 0 -1.288842 1.123013 -0.287422 7 6 0 -1.519533 -0.972961 -0.195350 8 8 0 -1.489456 2.175315 0.236508 9 8 0 -1.950972 -1.914509 0.394767 10 6 0 1.469030 1.181556 0.063391 11 6 0 2.537862 0.559228 -0.638457 12 6 0 2.351176 -1.027270 -0.558735 13 6 0 1.169878 -1.298726 0.184861 14 1 0 1.593334 2.253977 -0.054776 15 1 0 3.314193 1.110899 -1.122991 16 1 0 2.966005 -1.791694 -0.981233 17 1 0 1.044354 -2.378660 0.182218 18 6 0 0.870345 0.979117 1.450689 19 1 0 0.045476 1.677819 1.523875 20 1 0 1.611320 1.241399 2.192806 21 6 0 0.648767 -0.826880 1.538472 22 1 0 -0.317302 -1.294689 1.681397 23 1 0 1.313555 -1.193523 2.307360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2543187 0.8668507 0.6952212 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.2646176658 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000669 -0.003720 -0.001565 Ang= 0.47 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.426117763 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003474257 0.001761291 0.025489582 2 6 -0.047792217 -0.086624994 0.045522947 3 1 0.006644918 0.031903080 0.012800463 4 6 -0.036962703 0.063074665 0.040525276 5 1 0.009746651 -0.030400288 0.012330832 6 6 0.029232206 -0.090063204 -0.052107133 7 6 0.029447564 0.090219215 -0.050795694 8 8 -0.009198601 -0.014958029 0.002635075 9 8 -0.012691931 0.014545058 0.003649351 10 6 0.007598730 -0.054607851 -0.037595689 11 6 0.008762890 0.157057648 0.032328294 12 6 0.009224247 -0.158693843 0.030311674 13 6 0.010155743 0.078910030 -0.039162670 14 1 0.012681236 -0.000362996 -0.004048935 15 1 0.003467434 0.003337656 -0.007379294 16 1 0.003221769 -0.003321339 -0.006810133 17 1 0.007391859 0.001156042 0.000575532 18 6 -0.009575350 0.073955890 -0.011214534 19 1 -0.002391755 0.018126701 0.008793957 20 1 -0.002511023 0.004730275 -0.000506306 21 6 -0.008517940 -0.077505726 -0.013287866 22 1 -0.001921454 -0.016802564 0.008302848 23 1 -0.002538016 -0.005436718 -0.000357576 ------------------------------------------------------------------- Cartesian Forces: Max 0.158693843 RMS 0.042276823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121981716 RMS 0.014767222 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 --- -0.03003 0.00472 0.00716 0.00772 0.01257 Eigenvalues --- 0.01566 0.01818 0.02131 0.02244 0.02344 Eigenvalues --- 0.02599 0.02897 0.03237 0.03271 0.03611 Eigenvalues --- 0.04064 0.04194 0.04471 0.04969 0.04978 Eigenvalues --- 0.05187 0.05308 0.05588 0.06088 0.06234 Eigenvalues --- 0.06473 0.07058 0.08188 0.08717 0.08964 Eigenvalues --- 0.11172 0.11532 0.12334 0.13521 0.14491 Eigenvalues --- 0.15998 0.16003 0.16872 0.17729 0.19199 Eigenvalues --- 0.19355 0.21851 0.23600 0.25706 0.27086 Eigenvalues --- 0.27713 0.29560 0.29886 0.31724 0.32165 Eigenvalues --- 0.33997 0.35825 0.35825 0.35885 0.35889 Eigenvalues --- 0.36021 0.36043 0.37070 0.37072 0.53300 Eigenvalues --- 0.53670 1.01775 1.033811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R13 D86 1 0.50769 0.43602 -0.24697 -0.20386 0.16356 D84 D85 D8 D6 D48 1 0.14668 0.13166 -0.11663 0.11532 -0.11008 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.12071 0.00983 -0.06532 -0.03003 2 R2 0.11990 0.00895 0.00046 0.00472 3 R3 -0.01263 -0.00296 -0.00911 0.00716 4 R4 -0.03094 -0.10043 0.01470 0.00772 5 R5 -0.01794 -0.00858 -0.00044 0.01257 6 R6 -0.11449 0.43602 0.00050 0.01566 7 R7 -0.01286 -0.00447 -0.01398 0.01818 8 R8 -0.01992 -0.01481 -0.00443 0.02131 9 R9 -0.11063 0.50769 -0.04317 0.02244 10 R10 -0.00169 0.00111 0.01319 0.02344 11 R11 -0.00041 -0.00122 -0.06699 0.02599 12 R12 -0.01662 -0.24697 -0.01106 0.02897 13 R13 0.00175 -0.20386 -0.00309 0.03237 14 R14 -0.06051 -0.08705 -0.00879 0.03271 15 R15 0.00763 -0.00087 0.00463 0.03611 16 R16 -0.03625 -0.01265 -0.00241 0.04064 17 R17 -0.48919 0.07627 0.00541 0.04194 18 R18 -0.00331 0.00064 -0.01123 0.04471 19 R19 -0.06164 -0.08198 -0.06566 0.04969 20 R20 -0.00384 0.00042 -0.03667 0.04978 21 R21 0.00904 -0.00110 -0.00968 0.05187 22 R22 -0.03515 -0.01001 0.01316 0.05308 23 R23 0.00359 -0.00066 0.02926 0.05588 24 R24 -0.00049 -0.00121 0.00160 0.06088 25 R25 -0.28853 0.04992 0.00992 0.06234 26 R26 0.00171 0.00021 -0.01006 0.06473 27 R27 -0.00106 -0.00065 0.00102 0.07058 28 A1 0.11203 -0.06866 0.01469 0.08188 29 A2 0.04879 0.00238 -0.00834 0.08717 30 A3 -0.10755 0.08032 -0.01954 0.08964 31 A4 -0.04685 -0.02629 -0.02231 0.11172 32 A5 0.07291 0.00096 0.02202 0.11532 33 A6 0.02344 -0.01754 0.00076 0.12334 34 A7 0.04154 -0.06777 0.00929 0.13521 35 A8 0.05732 0.00660 -0.09398 0.14491 36 A9 0.07247 0.00300 0.00037 0.15998 37 A10 -0.02783 -0.00351 0.00003 0.16003 38 A11 -0.10450 0.08149 -0.03318 0.16872 39 A12 -0.04197 -0.03622 0.01616 0.17729 40 A13 0.04144 -0.07514 -0.01590 0.19199 41 A14 -0.08318 -0.01274 -0.00627 0.19355 42 A15 0.08096 -0.00762 -0.05434 0.21851 43 A16 0.02562 0.01824 0.00028 0.23600 44 A17 -0.08238 -0.01208 -0.01470 0.25706 45 A18 0.08404 -0.00617 0.00163 0.27086 46 A19 0.02278 0.01580 0.01150 0.27713 47 A20 -0.01379 0.09231 0.00000 0.29560 48 A21 -0.00100 0.06120 -0.00949 0.29886 49 A22 0.03065 -0.03948 -0.02881 0.31724 50 A23 -0.03989 -0.01129 0.00025 0.32165 51 A24 -0.01906 -0.06483 -0.00019 0.33997 52 A25 0.08909 0.00869 -0.00024 0.35825 53 A26 -0.11825 0.07896 -0.00010 0.35825 54 A27 0.04997 -0.00062 -0.00156 0.35885 55 A28 0.08775 0.00349 -0.00506 0.35889 56 A29 -0.02618 -0.00329 -0.00022 0.36021 57 A30 -0.06158 -0.00020 0.00438 0.36043 58 A31 0.08004 0.00257 0.00000 0.37070 59 A32 -0.05842 -0.00093 -0.00158 0.37072 60 A33 -0.02249 -0.00177 0.04926 0.53300 61 A34 0.03272 -0.02548 0.03474 0.53670 62 A35 -0.00475 -0.04431 0.00129 1.01775 63 A36 -0.01969 -0.05182 0.00183 1.03381 64 A37 0.08246 0.00891 0.000001000.00000 65 A38 -0.11597 0.07259 0.000001000.00000 66 A39 0.04764 0.00013 0.000001000.00000 67 A40 -0.05242 -0.02830 0.000001000.00000 68 A41 0.00531 -0.01199 0.000001000.00000 69 A42 0.03622 0.00027 0.000001000.00000 70 A43 0.01286 0.02792 0.000001000.00000 71 A44 0.04907 0.01156 0.000001000.00000 72 A45 -0.05218 -0.00491 0.000001000.00000 73 A46 0.04373 0.08160 0.000001000.00000 74 A47 0.03645 -0.00264 0.000001000.00000 75 A48 -0.04443 -0.02862 0.000001000.00000 76 A49 0.00018 -0.00669 0.000001000.00000 77 A50 0.04758 0.02696 0.000001000.00000 78 A51 -0.04904 -0.00549 0.000001000.00000 79 A52 0.00696 0.01186 0.000001000.00000 80 A53 0.01601 0.09848 0.000001000.00000 81 D1 -0.10972 0.10208 0.000001000.00000 82 D2 0.05737 0.08857 0.000001000.00000 83 D3 0.11641 -0.09869 0.000001000.00000 84 D4 -0.04195 -0.08441 0.000001000.00000 85 D5 -0.00309 -0.00591 0.000001000.00000 86 D6 -0.02907 0.11532 0.000001000.00000 87 D7 0.03251 0.03472 0.000001000.00000 88 D8 0.03697 -0.11663 0.000001000.00000 89 D9 0.01099 0.00460 0.000001000.00000 90 D10 0.07257 -0.07600 0.000001000.00000 91 D11 -0.02775 -0.04198 0.000001000.00000 92 D12 -0.05373 0.07924 0.000001000.00000 93 D13 0.00785 -0.00135 0.000001000.00000 94 D14 -0.16906 -0.02659 0.000001000.00000 95 D15 0.02212 -0.04631 0.000001000.00000 96 D16 -0.09349 0.06880 0.000001000.00000 97 D17 0.09769 0.04908 0.000001000.00000 98 D18 -0.04615 0.03483 0.000001000.00000 99 D19 0.14503 0.01510 0.000001000.00000 100 D20 0.14167 -0.02657 0.000001000.00000 101 D21 0.04896 -0.01685 0.000001000.00000 102 D22 0.00454 0.00855 0.000001000.00000 103 D23 0.09270 -0.01196 0.000001000.00000 104 D24 -0.00001 -0.00225 0.000001000.00000 105 D25 -0.04443 0.02316 0.000001000.00000 106 D26 0.00431 0.00478 0.000001000.00000 107 D27 -0.08841 0.01449 0.000001000.00000 108 D28 -0.13282 0.03990 0.000001000.00000 109 D29 0.07662 -0.07724 0.000001000.00000 110 D30 -0.12459 -0.05817 0.000001000.00000 111 D31 0.16988 0.03631 0.000001000.00000 112 D32 -0.03133 0.05537 0.000001000.00000 113 D33 0.08222 -0.05545 0.000001000.00000 114 D34 -0.11899 -0.03638 0.000001000.00000 115 D35 -0.10907 0.01178 0.000001000.00000 116 D36 -0.01416 0.00366 0.000001000.00000 117 D37 0.02031 -0.02400 0.000001000.00000 118 D38 -0.14211 0.02269 0.000001000.00000 119 D39 -0.04721 0.01457 0.000001000.00000 120 D40 -0.01273 -0.01309 0.000001000.00000 121 D41 -0.02378 -0.01047 0.000001000.00000 122 D42 0.07113 -0.01859 0.000001000.00000 123 D43 0.10560 -0.04624 0.000001000.00000 124 D44 -0.09983 0.04170 0.000001000.00000 125 D45 0.10417 0.02120 0.000001000.00000 126 D46 0.09115 -0.02220 0.000001000.00000 127 D47 -0.10048 -0.00090 0.000001000.00000 128 D48 -0.01302 -0.11008 0.000001000.00000 129 D49 -0.02625 0.06585 0.000001000.00000 130 D50 0.02344 -0.01065 0.000001000.00000 131 D51 -0.03570 -0.01786 0.000001000.00000 132 D52 0.02772 0.01437 0.000001000.00000 133 D53 -0.03141 0.00717 0.000001000.00000 134 D54 -0.05354 -0.10109 0.000001000.00000 135 D55 -0.11267 -0.10830 0.000001000.00000 136 D56 -0.03929 0.02168 0.000001000.00000 137 D57 -0.02934 0.00991 0.000001000.00000 138 D58 0.01043 0.02007 0.000001000.00000 139 D59 0.02018 0.10190 0.000001000.00000 140 D60 0.03014 0.09012 0.000001000.00000 141 D61 0.06991 0.10028 0.000001000.00000 142 D62 -0.07381 -0.01525 0.000001000.00000 143 D63 -0.06386 -0.02703 0.000001000.00000 144 D64 -0.02409 -0.01687 0.000001000.00000 145 D65 0.00395 0.00296 0.000001000.00000 146 D66 -0.06835 -0.00716 0.000001000.00000 147 D67 0.06716 0.01066 0.000001000.00000 148 D68 -0.00515 0.00054 0.000001000.00000 149 D69 -0.05571 0.03841 0.000001000.00000 150 D70 -0.02347 -0.01613 0.000001000.00000 151 D71 0.04726 0.08920 0.000001000.00000 152 D72 0.01232 0.04787 0.000001000.00000 153 D73 0.04457 -0.00667 0.000001000.00000 154 D74 0.11529 0.09865 0.000001000.00000 155 D75 0.01672 -0.03969 0.000001000.00000 156 D76 0.06983 -0.02531 0.000001000.00000 157 D77 0.05499 -0.02967 0.000001000.00000 158 D78 -0.06899 -0.08097 0.000001000.00000 159 D79 -0.01588 -0.06658 0.000001000.00000 160 D80 -0.03072 -0.07094 0.000001000.00000 161 D81 0.01323 0.02622 0.000001000.00000 162 D82 0.06634 0.04060 0.000001000.00000 163 D83 0.05150 0.03624 0.000001000.00000 164 D84 0.01976 0.14668 0.000001000.00000 165 D85 0.00490 0.13166 0.000001000.00000 166 D86 -0.01585 0.16356 0.000001000.00000 167 D87 0.00225 -0.01000 0.000001000.00000 168 D88 -0.00006 0.01382 0.000001000.00000 169 D89 -0.00052 -0.02078 0.000001000.00000 170 D90 -0.00633 -0.04061 0.000001000.00000 171 D91 -0.00864 -0.01680 0.000001000.00000 172 D92 -0.00910 -0.05140 0.000001000.00000 173 D93 0.00083 0.00518 0.000001000.00000 174 D94 -0.00148 0.02900 0.000001000.00000 175 D95 -0.00195 -0.00560 0.000001000.00000 176 D96 -0.00493 -0.09442 0.000001000.00000 177 D97 0.03815 -0.10513 0.000001000.00000 178 D98 0.01412 -0.07789 0.000001000.00000 RFO step: Lambda0=5.200824856D-02 Lambda=-1.41073332D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.02215464 RMS(Int)= 0.00050500 Iteration 2 RMS(Cart)= 0.00043637 RMS(Int)= 0.00027926 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00027926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54569 0.03987 0.00000 0.02675 0.02682 2.57251 R2 2.54538 0.03985 0.00000 0.02547 0.02558 2.57096 R3 2.02300 -0.00321 0.00000 -0.00255 -0.00255 2.02045 R4 2.86164 -0.00136 0.00000 -0.04972 -0.05001 2.81163 R5 2.83699 -0.00350 0.00000 -0.00643 -0.00647 2.83052 R6 3.95677 -0.03254 0.00000 0.11072 0.11062 4.06739 R7 2.02265 -0.00330 0.00000 -0.00323 -0.00323 2.01942 R8 2.83268 -0.00367 0.00000 -0.00952 -0.00969 2.82300 R9 4.13725 -0.03412 0.00000 0.13719 0.13679 4.27404 R10 2.25352 0.00179 0.00000 0.00045 0.00067 2.25420 R11 2.25257 0.00105 0.00000 -0.00032 -0.00016 2.25242 R12 3.90073 0.01161 0.00000 -0.07498 -0.07489 3.82584 R13 4.10052 0.01200 0.00000 -0.05819 -0.05814 4.04238 R14 2.68732 -0.01067 0.00000 -0.03092 -0.03079 2.65653 R15 2.05234 0.00072 0.00000 -0.00162 -0.00162 2.05072 R16 2.88083 -0.00765 0.00000 -0.00868 -0.00852 2.87230 R17 3.02249 -0.12198 0.00000 -0.13877 -0.13837 2.88412 R18 2.01927 -0.00076 0.00000 -0.00003 -0.00003 2.01924 R19 2.68719 -0.01064 0.00000 -0.02937 -0.02922 2.65798 R20 2.01844 -0.00087 0.00000 -0.00014 -0.00014 2.01830 R21 2.05452 0.00113 0.00000 -0.00136 -0.00136 2.05316 R22 2.88235 -0.00709 0.00000 -0.00775 -0.00774 2.87460 R23 2.04750 0.00092 0.00000 0.00028 0.00027 2.04777 R24 2.04280 0.00006 0.00000 -0.00016 -0.00016 2.04264 R25 3.44243 -0.05812 0.00000 -0.07699 -0.07722 3.36521 R26 2.04629 0.00128 0.00000 0.00022 0.00022 2.04651 R27 2.04192 -0.00007 0.00000 0.00004 0.00004 2.04196 A1 1.80036 0.01621 0.00000 -0.00016 -0.00042 1.79994 A2 1.88890 0.00399 0.00000 0.01916 0.01903 1.90793 A3 2.35260 -0.01951 0.00000 -0.00157 -0.00259 2.35001 A4 1.90962 -0.00388 0.00000 -0.02379 -0.02387 1.88575 A5 1.77038 0.01606 0.00000 0.01637 0.01644 1.78681 A6 1.74725 0.00151 0.00000 0.00316 0.00316 1.75041 A7 1.70572 0.00694 0.00000 -0.01356 -0.01382 1.69190 A8 1.90317 0.00506 0.00000 0.02232 0.02196 1.92513 A9 1.77132 0.01664 0.00000 0.01726 0.01736 1.78868 A10 1.85740 -0.00712 0.00000 -0.00709 -0.00709 1.85031 A11 2.35600 -0.01939 0.00000 -0.00039 -0.00164 2.35436 A12 1.84566 -0.00212 0.00000 -0.02632 -0.02617 1.81949 A13 1.67645 0.00628 0.00000 -0.01469 -0.01498 1.66147 A14 1.91039 -0.02053 0.00000 -0.02433 -0.02447 1.88592 A15 2.06348 0.01705 0.00000 0.01511 0.01543 2.07891 A16 2.30052 0.00583 0.00000 0.01281 0.01227 2.31278 A17 1.91333 -0.01997 0.00000 -0.02375 -0.02393 1.88940 A18 2.06357 0.01727 0.00000 0.01671 0.01686 2.08043 A19 2.29559 0.00505 0.00000 0.01056 0.01030 2.30589 A20 1.50699 -0.01298 0.00000 0.02040 0.02010 1.52709 A21 1.36476 -0.00825 0.00000 0.01575 0.01557 1.38033 A22 1.75599 0.00739 0.00000 -0.01018 -0.01069 1.74530 A23 1.83067 -0.00543 0.00000 -0.01130 -0.01128 1.81940 A24 1.77651 0.00020 0.00000 -0.02707 -0.02720 1.74931 A25 1.86754 0.01393 0.00000 0.03155 0.03157 1.89910 A26 2.32703 -0.02425 0.00000 -0.01077 -0.01183 2.31520 A27 1.84948 0.00874 0.00000 0.01691 0.01667 1.86615 A28 1.89838 0.01791 0.00000 0.03000 0.03020 1.92858 A29 2.14590 -0.00531 0.00000 -0.01016 -0.01030 2.13560 A30 2.23891 -0.01259 0.00000 -0.01985 -0.01998 2.21893 A31 1.88849 0.01733 0.00000 0.02930 0.02953 1.91802 A32 2.24335 -0.01224 0.00000 -0.01977 -0.01993 2.22342 A33 2.15126 -0.00514 0.00000 -0.00971 -0.00988 2.14138 A34 1.80858 0.00776 0.00000 -0.00539 -0.00584 1.80274 A35 1.70230 0.00050 0.00000 -0.01236 -0.01234 1.68996 A36 1.82172 -0.00036 0.00000 -0.02168 -0.02187 1.79985 A37 1.85903 0.01314 0.00000 0.03097 0.03103 1.89006 A38 2.33068 -0.02366 0.00000 -0.01313 -0.01400 2.31667 A39 1.84418 0.00822 0.00000 0.01664 0.01648 1.86066 A40 1.84919 -0.00920 0.00000 -0.02391 -0.02334 1.82585 A41 1.90004 0.00305 0.00000 -0.00372 -0.00390 1.89614 A42 1.79597 0.00434 0.00000 0.01353 0.01345 1.80942 A43 1.89548 0.00093 0.00000 0.01178 0.01187 1.90734 A44 2.14535 0.00972 0.00000 0.01346 0.01292 2.15828 A45 1.86590 -0.00875 0.00000 -0.01306 -0.01289 1.85301 A46 2.31775 0.00813 0.00000 0.03863 0.03814 2.35589 A47 1.79504 0.00366 0.00000 0.01279 0.01273 1.80777 A48 1.86324 -0.00806 0.00000 -0.02231 -0.02206 1.84119 A49 1.89266 0.00270 0.00000 -0.00273 -0.00286 1.88980 A50 2.14502 0.00974 0.00000 0.01838 0.01812 2.16314 A51 1.87115 -0.00837 0.00000 -0.01295 -0.01282 1.85832 A52 1.88428 0.00026 0.00000 0.00497 0.00502 1.88930 A53 2.37003 0.00253 0.00000 0.03451 0.03425 2.40429 D1 0.67058 -0.01122 0.00000 0.01576 0.01582 0.68641 D2 -2.59646 0.00571 0.00000 0.04205 0.04195 -2.55451 D3 -0.65958 0.01182 0.00000 -0.01320 -0.01327 -0.67285 D4 2.62068 -0.00356 0.00000 -0.03654 -0.03654 2.58415 D5 -0.00258 -0.00048 0.00000 -0.00320 -0.00331 -0.00589 D6 2.55336 -0.00728 0.00000 0.03215 0.03265 2.58601 D7 -1.98607 0.00319 0.00000 0.02033 0.02042 -1.96565 D8 -2.54076 0.00836 0.00000 -0.03137 -0.03188 -2.57264 D9 0.01518 0.00156 0.00000 0.00398 0.00408 0.01927 D10 1.75893 0.01203 0.00000 -0.00784 -0.00814 1.75079 D11 1.99524 -0.00273 0.00000 -0.02153 -0.02181 1.97343 D12 -1.73200 -0.00953 0.00000 0.01382 0.01415 -1.71785 D13 0.01175 0.00094 0.00000 0.00200 0.00192 0.01367 D14 -1.89063 -0.01937 0.00000 -0.05079 -0.05077 -1.94139 D15 1.08757 -0.00041 0.00000 -0.02329 -0.02330 1.06427 D16 0.38840 -0.01020 0.00000 0.00613 0.00629 0.39469 D17 -2.91659 0.00876 0.00000 0.03364 0.03376 -2.88284 D18 2.16893 -0.00408 0.00000 0.00918 0.00911 2.17804 D19 -1.13607 0.01488 0.00000 0.03669 0.03658 -1.09948 D20 0.77669 0.02359 0.00000 0.04159 0.04142 0.81811 D21 -1.12733 0.00786 0.00000 0.01392 0.01377 -1.11356 D22 -3.01864 -0.00090 0.00000 0.00509 0.00486 -3.01378 D23 -1.20528 0.01979 0.00000 0.02703 0.02714 -1.17815 D24 -3.10931 0.00406 0.00000 -0.00064 -0.00051 -3.10982 D25 1.28257 -0.00470 0.00000 -0.00947 -0.00943 1.27315 D26 -3.00552 0.00145 0.00000 0.01248 0.01262 -2.99291 D27 1.37364 -0.01428 0.00000 -0.01519 -0.01503 1.35861 D28 -0.51767 -0.02304 0.00000 -0.02402 -0.02394 -0.54162 D29 -0.41577 0.00815 0.00000 -0.01257 -0.01279 -0.42856 D30 2.87427 -0.01252 0.00000 -0.04324 -0.04343 2.83084 D31 1.89459 0.02007 0.00000 0.05474 0.05468 1.94927 D32 -1.09856 -0.00060 0.00000 0.02406 0.02404 -1.07452 D33 -2.30350 0.01100 0.00000 -0.00465 -0.00460 -2.30810 D34 0.98654 -0.00967 0.00000 -0.03533 -0.03524 0.95130 D35 1.14968 -0.02165 0.00000 -0.03011 -0.03007 1.11960 D36 3.08621 -0.00564 0.00000 -0.00315 -0.00326 3.08296 D37 -1.27259 0.00216 0.00000 0.00179 0.00176 -1.27084 D38 -0.87288 -0.02316 0.00000 -0.04006 -0.03985 -0.91273 D39 1.06366 -0.00715 0.00000 -0.01309 -0.01304 1.05062 D40 2.98804 0.00064 0.00000 -0.00815 -0.00803 2.98002 D41 2.96291 -0.00327 0.00000 -0.01798 -0.01785 2.94506 D42 -1.38374 0.01274 0.00000 0.00899 0.00897 -1.37477 D43 0.54064 0.02054 0.00000 0.01393 0.01398 0.55462 D44 1.95908 -0.01175 0.00000 -0.00414 -0.00471 1.95437 D45 -1.34146 0.00778 0.00000 0.02606 0.02598 -1.31548 D46 -1.86325 0.00773 0.00000 0.00730 0.00763 -1.85562 D47 1.45315 -0.00968 0.00000 -0.01909 -0.01920 1.43395 D48 0.36713 0.00649 0.00000 -0.03534 -0.03530 0.33183 D49 -0.54721 -0.00845 0.00000 0.01229 0.01212 -0.53509 D50 -1.18071 0.00360 0.00000 0.00475 0.00452 -1.17619 D51 1.96075 -0.00010 0.00000 -0.00783 -0.00810 1.95265 D52 -3.08851 0.00238 0.00000 0.01139 0.01159 -3.07693 D53 0.05295 -0.00132 0.00000 -0.00120 -0.00104 0.05191 D54 0.87080 -0.00457 0.00000 -0.05645 -0.05642 0.81438 D55 -2.27092 -0.00827 0.00000 -0.06904 -0.06905 -2.33997 D56 -1.07128 -0.00502 0.00000 -0.00361 -0.00279 -1.07407 D57 -3.10691 -0.00276 0.00000 -0.00294 -0.00262 -3.10953 D58 1.20097 0.00386 0.00000 0.00691 0.00719 1.20816 D59 -3.11492 0.00069 0.00000 0.05148 0.05189 -3.06303 D60 1.13263 0.00294 0.00000 0.05214 0.05206 1.18470 D61 -0.84267 0.00957 0.00000 0.06200 0.06187 -0.78080 D62 0.83872 -0.00804 0.00000 -0.02067 -0.02024 0.81848 D63 -1.19691 -0.00578 0.00000 -0.02001 -0.02007 -1.21697 D64 3.11097 0.00084 0.00000 -0.01015 -0.01026 3.10072 D65 0.00489 0.00003 0.00000 0.00138 0.00133 0.00621 D66 3.13304 -0.00430 0.00000 -0.01394 -0.01386 3.11918 D67 -3.13657 0.00398 0.00000 0.01483 0.01471 -3.12186 D68 -0.00842 -0.00035 0.00000 -0.00049 -0.00048 -0.00889 D69 1.31128 -0.00860 0.00000 -0.00440 -0.00419 1.30709 D70 3.09630 -0.00118 0.00000 -0.01010 -0.01017 3.08613 D71 -0.88160 0.00476 0.00000 0.05240 0.05237 -0.82923 D72 -1.81774 -0.00447 0.00000 0.01006 0.01026 -1.80748 D73 -0.03272 0.00295 0.00000 0.00436 0.00428 -0.02845 D74 2.27256 0.00889 0.00000 0.06685 0.06682 2.33938 D75 -1.34249 0.00033 0.00000 -0.00421 -0.00449 -1.34697 D76 0.93656 0.00953 0.00000 0.01267 0.01201 0.94857 D77 2.96282 0.00700 0.00000 0.00552 0.00522 2.96804 D78 0.84581 -0.01038 0.00000 -0.05557 -0.05539 0.79041 D79 3.12485 -0.00119 0.00000 -0.03869 -0.03889 3.08596 D80 -1.13207 -0.00371 0.00000 -0.04584 -0.04569 -1.17776 D81 -3.12738 -0.00275 0.00000 0.01128 0.01138 -3.11599 D82 -0.84833 0.00645 0.00000 0.02816 0.02789 -0.82045 D83 1.17793 0.00392 0.00000 0.02102 0.02109 1.19902 D84 0.79463 -0.00705 0.00000 0.05073 0.05119 0.84582 D85 2.83334 -0.00785 0.00000 0.03971 0.04019 2.87353 D86 -1.25604 -0.01128 0.00000 0.04444 0.04507 -1.21098 D87 0.00342 0.00049 0.00000 -0.00355 -0.00359 -0.00017 D88 -2.09067 0.00196 0.00000 0.00365 0.00333 -2.08734 D89 1.99700 0.00186 0.00000 -0.00599 -0.00626 1.99074 D90 2.07961 -0.00208 0.00000 -0.01559 -0.01522 2.06439 D91 -0.01448 -0.00061 0.00000 -0.00839 -0.00830 -0.02278 D92 -2.20999 -0.00071 0.00000 -0.01803 -0.01788 -2.22788 D93 -1.99677 -0.00140 0.00000 -0.00023 0.00001 -1.99676 D94 2.19233 0.00008 0.00000 0.00697 0.00693 2.19925 D95 -0.00319 -0.00002 0.00000 -0.00267 -0.00266 -0.00584 D96 -0.56466 0.00582 0.00000 -0.03143 -0.03166 -0.59632 D97 1.49698 0.01033 0.00000 -0.02118 -0.02167 1.47532 D98 -2.59650 0.00667 0.00000 -0.01931 -0.01962 -2.61612 Item Value Threshold Converged? Maximum Force 0.121982 0.000450 NO RMS Force 0.014767 0.000300 NO Maximum Displacement 0.102424 0.001800 NO RMS Displacement 0.022189 0.001200 NO Predicted change in Energy=-2.965392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.224539 0.100745 0.051385 2 6 0 0.345354 0.819320 -1.099030 3 1 0 0.124667 1.173061 -2.083560 4 6 0 0.376698 -0.668181 -1.106041 5 1 0 0.166928 -1.038846 -2.086131 6 6 0 1.397122 -0.974610 -0.058917 7 6 0 1.375401 1.157280 -0.065428 8 8 0 1.645949 -1.964146 0.559017 9 8 0 1.618164 2.166038 0.521227 10 6 0 -1.394312 -1.335467 0.132366 11 6 0 -2.445695 -0.840872 -0.658946 12 6 0 -2.445303 0.685335 -0.655038 13 6 0 -1.384081 1.161673 0.135698 14 1 0 -1.379573 -2.417996 0.057791 15 1 0 -3.119123 -1.484432 -1.182485 16 1 0 -3.111140 1.335437 -1.179186 17 1 0 -1.373598 2.246399 0.074784 18 6 0 -0.898749 -0.981140 1.524896 19 1 0 -0.009844 -1.585814 1.660835 20 1 0 -1.647574 -1.280452 2.244662 21 6 0 -0.891196 0.799631 1.528523 22 1 0 -0.003966 1.400175 1.686581 23 1 0 -1.640221 1.107781 2.243794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.317572 0.000000 3 H 3.180773 1.069175 0.000000 4 C 2.312012 1.487848 2.099818 0.000000 5 H 3.178271 2.111632 2.212312 1.068632 0.000000 6 C 1.361313 2.325132 3.214158 1.493865 2.372152 7 C 1.360495 1.497847 2.374330 2.326497 3.219723 8 O 2.203685 3.491182 4.374880 2.462304 3.168673 9 O 2.203152 2.461489 3.162508 3.496003 4.379006 10 C 3.894271 3.030822 3.675641 2.261725 2.728953 11 C 4.816877 3.277174 3.562613 2.862799 2.983597 12 C 4.759013 2.828930 2.980486 3.162135 3.441596 13 C 3.762288 2.152371 2.683571 2.826769 3.490622 14 H 4.397012 3.846273 4.443400 2.738766 2.981631 15 H 5.708760 4.161351 4.289100 3.590665 3.437042 16 H 5.613219 3.495733 3.363733 4.023039 4.147951 17 H 4.189388 2.523725 2.838186 3.598981 4.223223 18 C 3.618927 3.416787 4.325381 2.940499 3.765437 19 H 3.229129 3.678000 4.652953 2.940589 3.790802 20 H 4.659552 4.422791 5.281484 3.962293 4.701762 21 C 3.518264 2.904045 3.770752 3.271537 4.191104 22 H 3.054278 2.866887 3.779165 3.495960 4.495708 23 H 4.556002 3.898742 4.673873 4.294578 5.159656 6 7 8 9 10 6 C 0.000000 7 C 2.132011 0.000000 8 O 1.192869 3.194750 0.000000 9 O 3.201421 1.191928 4.130450 0.000000 10 C 2.821154 3.731518 3.133761 4.635382 0.000000 11 C 3.891679 4.352661 4.414378 5.191269 1.405776 12 C 4.227885 3.894632 5.023148 4.481947 2.410026 13 C 3.512360 2.766805 4.373903 3.189178 2.497164 14 H 3.131615 4.515270 3.100159 5.496778 1.085194 15 H 4.681751 5.331717 5.095966 6.218557 2.173935 16 H 5.188038 4.626148 6.044707 5.093880 3.435316 17 H 4.250843 2.960209 5.203925 3.025956 3.582389 18 C 2.789181 3.503389 2.893909 4.152943 1.519958 19 H 2.304489 3.524692 2.024547 4.245646 2.077412 20 H 3.830168 4.518565 3.762464 5.051095 2.128136 21 C 3.302165 2.793932 3.874985 3.029620 2.600198 22 H 3.263344 2.243031 3.913090 2.139135 3.439824 23 H 4.343304 3.798544 4.803554 3.834608 3.238528 11 12 13 14 15 11 C 0.000000 12 C 1.526212 0.000000 13 C 2.401806 1.406540 0.000000 14 H 2.034121 3.357762 3.580519 0.000000 15 H 1.068535 2.332406 3.427805 2.331494 0.000000 16 H 2.334478 1.068037 2.177578 4.314707 2.819882 17 H 3.349477 2.029314 1.086486 4.664430 4.306586 18 C 2.679904 3.149774 2.599436 2.109062 3.537411 19 H 3.445242 4.056210 3.429760 2.266811 4.214541 20 H 3.043217 3.592902 3.237458 2.479564 3.735291 21 C 3.145273 2.682583 1.521175 3.571371 4.186905 22 H 4.060275 3.457500 2.089698 4.373063 5.124129 23 H 3.587749 3.038066 2.124284 4.156639 4.543799 16 17 18 19 20 16 H 0.000000 17 H 2.328377 0.000000 18 C 4.192047 3.570059 0.000000 19 H 5.120298 4.365918 1.083633 0.000000 20 H 4.550564 4.149954 1.080921 1.765293 0.000000 21 C 3.542164 2.106943 1.780791 2.546494 2.326308 22 H 4.227451 2.278131 2.549008 2.986106 3.193535 23 H 3.732588 2.464172 2.330277 3.202097 2.388245 21 22 23 21 C 0.000000 22 H 1.082965 0.000000 23 H 1.080559 1.753087 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.254715 0.172075 -0.174002 2 6 0 -0.415014 -0.824186 -1.171050 3 1 0 -0.184517 -1.255138 -2.121990 4 6 0 -0.266843 0.654067 -1.251707 5 1 0 0.039688 0.942940 -2.233829 6 6 0 -1.299189 1.135299 -0.285110 7 6 0 -1.533633 -0.981531 -0.187445 8 8 0 -1.460920 2.179758 0.267959 9 8 0 -1.927898 -1.920962 0.431195 10 6 0 1.500559 1.176481 0.059313 11 6 0 2.526863 0.519156 -0.641278 12 6 0 2.342752 -0.993927 -0.563794 13 6 0 1.189984 -1.298232 0.182449 14 1 0 1.620220 2.247500 -0.068151 15 1 0 3.300619 1.049470 -1.152978 16 1 0 2.953470 -1.745517 -1.014170 17 1 0 1.052528 -2.375950 0.173397 18 6 0 0.889970 0.960065 1.434310 19 1 0 0.074085 1.671333 1.486176 20 1 0 1.628520 1.208799 2.183353 21 6 0 0.668168 -0.804614 1.523353 22 1 0 -0.292188 -1.287382 1.655503 23 1 0 1.334125 -1.158494 2.297226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591111 0.8637196 0.6957577 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.8485078199 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000231 -0.005279 0.000832 Ang= 0.61 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.455097938 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.006907049 0.001946792 0.028781908 2 6 -0.039596695 -0.085403373 0.034970306 3 1 0.004254970 0.031394806 0.012838984 4 6 -0.030521836 0.064426743 0.031117925 5 1 0.006937300 -0.029795873 0.012352471 6 6 0.027661018 -0.074781205 -0.047072222 7 6 0.028184500 0.074790779 -0.046331223 8 8 -0.005428397 -0.011101260 -0.000317360 9 8 -0.009315105 0.010895799 0.001461996 10 6 0.000695641 -0.057270273 -0.029254557 11 6 0.008479829 0.124358940 0.027969887 12 6 0.008509794 -0.125937896 0.027092077 13 6 0.002699633 0.079019105 -0.030690943 14 1 0.010607410 0.000267372 -0.003680349 15 1 0.003984080 0.002474969 -0.007628519 16 1 0.003653868 -0.002403645 -0.006988015 17 1 0.006316393 0.000278205 0.000245981 18 6 -0.006517453 0.066585569 -0.013333180 19 1 -0.002449096 0.018985937 0.012849221 20 1 -0.001637801 0.002447810 -0.000473862 21 6 -0.006117526 -0.069633981 -0.015018226 22 1 -0.001511314 -0.018126476 0.011623651 23 1 -0.001982164 -0.003418843 -0.000515951 ------------------------------------------------------------------- Cartesian Forces: Max 0.125937896 RMS 0.036546255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090679363 RMS 0.011884208 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 --- -0.04622 0.00475 0.00704 0.00765 0.01203 Eigenvalues --- 0.01543 0.01783 0.02071 0.02276 0.02325 Eigenvalues --- 0.02824 0.02884 0.03170 0.03212 0.03547 Eigenvalues --- 0.04100 0.04208 0.04417 0.04896 0.05045 Eigenvalues --- 0.05152 0.05461 0.05686 0.06120 0.06357 Eigenvalues --- 0.06747 0.07144 0.08126 0.08776 0.09023 Eigenvalues --- 0.11113 0.11401 0.12227 0.13662 0.15267 Eigenvalues --- 0.15991 0.16001 0.17308 0.17972 0.19514 Eigenvalues --- 0.19874 0.22424 0.23633 0.25718 0.27142 Eigenvalues --- 0.27728 0.29519 0.30031 0.31613 0.32153 Eigenvalues --- 0.33931 0.35825 0.35825 0.35885 0.35889 Eigenvalues --- 0.36021 0.36046 0.37070 0.37074 0.53236 Eigenvalues --- 0.53606 1.01803 1.033641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R13 D86 1 0.51976 0.44806 -0.21901 -0.18375 0.14947 D84 D85 D55 R17 D8 1 0.14049 0.12406 -0.12358 0.11874 -0.11709 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.11653 0.01214 -0.05130 -0.04622 2 R2 0.11488 0.01033 0.00013 0.00475 3 R3 -0.01133 -0.00310 -0.00569 0.00704 4 R4 -0.05286 -0.11374 0.01360 0.00765 5 R5 -0.01781 -0.00153 -0.00078 0.01203 6 R6 -0.06869 0.44806 -0.00577 0.01543 7 R7 -0.01186 -0.00449 -0.01437 0.01783 8 R8 -0.02084 -0.00793 -0.00224 0.02071 9 R9 -0.05707 0.51976 -0.02101 0.02276 10 R10 -0.00358 -0.00007 0.00638 0.02325 11 R11 -0.00196 -0.00265 0.04355 0.02824 12 R12 -0.00827 -0.21901 -0.03345 0.02884 13 R13 0.01049 -0.18375 0.00065 0.03170 14 R14 -0.06061 -0.08734 0.01807 0.03212 15 R15 0.00523 -0.00182 -0.00539 0.03547 16 R16 -0.03356 -0.01029 -0.00290 0.04100 17 R17 -0.49430 0.11874 0.00443 0.04208 18 R18 -0.00264 0.00161 -0.00224 0.04417 19 R19 -0.06090 -0.08432 0.00729 0.04896 20 R20 -0.00312 0.00151 0.06528 0.05045 21 R21 0.00648 -0.00246 -0.00734 0.05152 22 R22 -0.03210 -0.00854 0.01544 0.05461 23 R23 0.00444 -0.00099 -0.02884 0.05686 24 R24 -0.00047 -0.00089 -0.00017 0.06120 25 R25 -0.29406 0.03932 0.01565 0.06357 26 R26 0.00238 -0.00007 0.00718 0.06747 27 R27 -0.00082 -0.00034 0.00186 0.07144 28 A1 0.10171 -0.07210 0.01198 0.08126 29 A2 0.05490 0.00977 -0.00372 0.08776 30 A3 -0.10814 0.07037 -0.01775 0.09023 31 A4 -0.05408 -0.03235 -0.02196 0.11113 32 A5 0.07365 0.00188 0.01585 0.11401 33 A6 0.02574 -0.01009 0.00734 0.12227 34 A7 0.03411 -0.06828 0.00388 0.13662 35 A8 0.06261 0.01293 -0.05636 0.15267 36 A9 0.07294 0.00463 0.00100 0.15991 37 A10 -0.02523 0.00185 0.00146 0.16001 38 A11 -0.10468 0.06935 0.02463 0.17308 39 A12 -0.04960 -0.04173 0.02969 0.17972 40 A13 0.03483 -0.07570 -0.00240 0.19514 41 A14 -0.08084 -0.00623 -0.02390 0.19874 42 A15 0.07286 -0.01687 -0.05493 0.22424 43 A16 0.02551 0.02273 0.00063 0.23633 44 A17 -0.08058 -0.00521 -0.01367 0.25718 45 A18 0.07724 -0.01564 0.00221 0.27142 46 A19 0.02255 0.02037 0.01313 0.27728 47 A20 -0.01672 0.08825 0.00007 0.29519 48 A21 -0.00241 0.06110 -0.01081 0.30031 49 A22 0.01751 -0.04085 -0.02174 0.31613 50 A23 -0.03555 -0.00901 -0.00009 0.32153 51 A24 -0.02782 -0.06772 -0.00007 0.33931 52 A25 0.09617 0.01266 -0.00012 0.35825 53 A26 -0.11825 0.06510 -0.00013 0.35825 54 A27 0.05319 0.00515 -0.00115 0.35885 55 A28 0.09486 0.00422 -0.00388 0.35889 56 A29 -0.02995 -0.00487 -0.00012 0.36021 57 A30 -0.06561 0.00050 0.00342 0.36046 58 A31 0.08819 0.00320 0.00002 0.37070 59 A32 -0.06303 0.00020 -0.00122 0.37074 60 A33 -0.02685 -0.00378 0.03006 0.53236 61 A34 0.02086 -0.02641 0.03156 0.53606 62 A35 -0.00346 -0.04082 -0.00062 1.01803 63 A36 -0.02620 -0.05471 0.00018 1.03364 64 A37 0.09038 0.01279 0.000001000.00000 65 A38 -0.11763 0.06043 0.000001000.00000 66 A39 0.05217 0.00657 0.000001000.00000 67 A40 -0.05557 -0.02290 0.000001000.00000 68 A41 0.00262 -0.01480 0.000001000.00000 69 A42 0.04100 0.00886 0.000001000.00000 70 A43 0.01506 0.02712 0.000001000.00000 71 A44 0.04521 -0.00102 0.000001000.00000 72 A45 -0.04932 -0.00189 0.000001000.00000 73 A46 0.05189 0.07732 0.000001000.00000 74 A47 0.04128 0.00658 0.000001000.00000 75 A48 -0.04947 -0.02492 0.000001000.00000 76 A49 -0.00084 -0.01009 0.000001000.00000 77 A50 0.04632 0.01537 0.000001000.00000 78 A51 -0.04704 -0.00229 0.000001000.00000 79 A52 0.00754 0.01120 0.000001000.00000 80 A53 0.02239 0.09370 0.000001000.00000 81 D1 -0.10113 0.08137 0.000001000.00000 82 D2 0.05542 0.07959 0.000001000.00000 83 D3 0.10766 -0.07888 0.000001000.00000 84 D4 -0.04077 -0.07684 0.000001000.00000 85 D5 -0.00516 -0.00611 0.000001000.00000 86 D6 -0.01783 0.11481 0.000001000.00000 87 D7 0.03661 0.03545 0.000001000.00000 88 D8 0.02406 -0.11709 0.000001000.00000 89 D9 0.01139 0.00383 0.000001000.00000 90 D10 0.06583 -0.07553 0.000001000.00000 91 D11 -0.03446 -0.04344 0.000001000.00000 92 D12 -0.04713 0.07749 0.000001000.00000 93 D13 0.00731 -0.00188 0.000001000.00000 94 D14 -0.16989 -0.04954 0.000001000.00000 95 D15 0.00835 -0.05567 0.000001000.00000 96 D16 -0.08561 0.06001 0.000001000.00000 97 D17 0.09262 0.05389 0.000001000.00000 98 D18 -0.03768 0.03274 0.000001000.00000 99 D19 0.14055 0.02661 0.000001000.00000 100 D20 0.15215 -0.01401 0.000001000.00000 101 D21 0.05373 -0.00956 0.000001000.00000 102 D22 0.00549 0.00657 0.000001000.00000 103 D23 0.09878 -0.00917 0.000001000.00000 104 D24 0.00036 -0.00472 0.000001000.00000 105 D25 -0.04788 0.01141 0.000001000.00000 106 D26 0.01107 0.00546 0.000001000.00000 107 D27 -0.08735 0.00991 0.000001000.00000 108 D28 -0.13559 0.02603 0.000001000.00000 109 D29 0.06899 -0.06689 0.000001000.00000 110 D30 -0.11896 -0.06120 0.000001000.00000 111 D31 0.17125 0.06053 0.000001000.00000 112 D32 -0.01670 0.06622 0.000001000.00000 113 D33 0.07395 -0.04980 0.000001000.00000 114 D34 -0.11400 -0.04410 0.000001000.00000 115 D35 -0.11244 0.00998 0.000001000.00000 116 D36 -0.01365 0.00670 0.000001000.00000 117 D37 0.02368 -0.01331 0.000001000.00000 118 D38 -0.14991 0.01331 0.000001000.00000 119 D39 -0.05112 0.01003 0.000001000.00000 120 D40 -0.01380 -0.00999 0.000001000.00000 121 D41 -0.02866 -0.00907 0.000001000.00000 122 D42 0.07013 -0.01235 0.000001000.00000 123 D43 0.10746 -0.03237 0.000001000.00000 124 D44 -0.09774 0.02865 0.000001000.00000 125 D45 0.09843 0.02339 0.000001000.00000 126 D46 0.08797 -0.01093 0.000001000.00000 127 D47 -0.09587 -0.00531 0.000001000.00000 128 D48 -0.01254 -0.09982 0.000001000.00000 129 D49 -0.02654 0.05688 0.000001000.00000 130 D50 0.02507 -0.00609 0.000001000.00000 131 D51 -0.03036 -0.01772 0.000001000.00000 132 D52 0.02764 0.01714 0.000001000.00000 133 D53 -0.02779 0.00551 0.000001000.00000 134 D54 -0.06872 -0.11195 0.000001000.00000 135 D55 -0.12415 -0.12358 0.000001000.00000 136 D56 -0.03494 0.02182 0.000001000.00000 137 D57 -0.02527 0.00905 0.000001000.00000 138 D58 0.01028 0.01303 0.000001000.00000 139 D59 0.04101 0.11684 0.000001000.00000 140 D60 0.05069 0.10407 0.000001000.00000 141 D61 0.08623 0.10806 0.000001000.00000 142 D62 -0.06861 -0.01224 0.000001000.00000 143 D63 -0.05893 -0.02502 0.000001000.00000 144 D64 -0.02339 -0.02103 0.000001000.00000 145 D65 0.00423 0.00239 0.000001000.00000 146 D66 -0.06250 -0.01228 0.000001000.00000 147 D67 0.06255 0.01476 0.000001000.00000 148 D68 -0.00418 0.00009 0.000001000.00000 149 D69 -0.05617 0.03166 0.000001000.00000 150 D70 -0.02374 -0.01943 0.000001000.00000 151 D71 0.06203 0.10046 0.000001000.00000 152 D72 0.00766 0.04543 0.000001000.00000 153 D73 0.04009 -0.00566 0.000001000.00000 154 D74 0.12586 0.11423 0.000001000.00000 155 D75 0.01782 -0.03008 0.000001000.00000 156 D76 0.06862 -0.02221 0.000001000.00000 157 D77 0.05218 -0.02648 0.000001000.00000 158 D78 -0.08276 -0.08848 0.000001000.00000 159 D79 -0.03195 -0.08061 0.000001000.00000 160 D80 -0.04839 -0.08487 0.000001000.00000 161 D81 0.01523 0.03146 0.000001000.00000 162 D82 0.06604 0.03933 0.000001000.00000 163 D83 0.04959 0.03507 0.000001000.00000 164 D84 0.02894 0.14049 0.000001000.00000 165 D85 0.01015 0.12406 0.000001000.00000 166 D86 -0.00673 0.14947 0.000001000.00000 167 D87 -0.00023 -0.00963 0.000001000.00000 168 D88 -0.00042 0.00848 0.000001000.00000 169 D89 -0.00200 -0.01895 0.000001000.00000 170 D90 -0.01067 -0.03353 0.000001000.00000 171 D91 -0.01086 -0.01542 0.000001000.00000 172 D92 -0.01244 -0.04286 0.000001000.00000 173 D93 -0.00107 0.00383 0.000001000.00000 174 D94 -0.00126 0.02194 0.000001000.00000 175 D95 -0.00284 -0.00550 0.000001000.00000 176 D96 -0.01246 -0.09072 0.000001000.00000 177 D97 0.03100 -0.09398 0.000001000.00000 178 D98 0.00971 -0.07188 0.000001000.00000 RFO step: Lambda0=3.315769779D-02 Lambda=-1.08013197D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.02136467 RMS(Int)= 0.00072830 Iteration 2 RMS(Cart)= 0.00068833 RMS(Int)= 0.00042217 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00042217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57251 0.02892 0.00000 0.02650 0.02651 2.59902 R2 2.57096 0.02834 0.00000 0.02407 0.02403 2.59499 R3 2.02045 -0.00231 0.00000 -0.00227 -0.00227 2.01818 R4 2.81163 -0.00478 0.00000 -0.06238 -0.06284 2.74878 R5 2.83052 -0.00109 0.00000 0.00027 0.00022 2.83074 R6 4.06739 -0.02536 0.00000 0.11378 0.11387 4.18126 R7 2.01942 -0.00236 0.00000 -0.00284 -0.00284 2.01658 R8 2.82300 -0.00135 0.00000 -0.00289 -0.00306 2.81994 R9 4.27404 -0.02652 0.00000 0.14055 0.14033 4.41437 R10 2.25420 -0.00035 0.00000 -0.00114 -0.00112 2.25308 R11 2.25242 -0.00087 0.00000 -0.00195 -0.00190 2.25052 R12 3.82584 0.01260 0.00000 -0.04919 -0.04930 3.77654 R13 4.04238 0.01232 0.00000 -0.03873 -0.03890 4.00348 R14 2.65653 -0.00767 0.00000 -0.02793 -0.02776 2.62877 R15 2.05072 0.00013 0.00000 -0.00292 -0.00292 2.04779 R16 2.87230 -0.00498 0.00000 -0.00566 -0.00538 2.86692 R17 2.88412 -0.09068 0.00000 -0.11069 -0.11019 2.77393 R18 2.01924 -0.00026 0.00000 0.00096 0.00096 2.02020 R19 2.65798 -0.00811 0.00000 -0.02834 -0.02813 2.62984 R20 2.01830 -0.00031 0.00000 0.00098 0.00098 2.01927 R21 2.05316 0.00032 0.00000 -0.00308 -0.00308 2.05009 R22 2.87460 -0.00466 0.00000 -0.00521 -0.00501 2.86959 R23 2.04777 0.00079 0.00000 0.00001 -0.00002 2.04775 R24 2.04264 0.00014 0.00000 0.00019 0.00019 2.04283 R25 3.36521 -0.04972 0.00000 -0.09416 -0.09417 3.27104 R26 2.04651 0.00088 0.00000 -0.00030 -0.00038 2.04613 R27 2.04196 0.00006 0.00000 0.00041 0.00041 2.04237 A1 1.79994 0.01233 0.00000 -0.00042 -0.00029 1.79965 A2 1.90793 0.00563 0.00000 0.03183 0.03205 1.93999 A3 2.35001 -0.01749 0.00000 -0.01454 -0.01626 2.33375 A4 1.88575 -0.00492 0.00000 -0.03381 -0.03444 1.85131 A5 1.78681 0.01243 0.00000 0.01785 0.01802 1.80484 A6 1.75041 0.00299 0.00000 0.01250 0.01246 1.76288 A7 1.69190 0.00566 0.00000 -0.01266 -0.01315 1.67875 A8 1.92513 0.00639 0.00000 0.03407 0.03403 1.95916 A9 1.78868 0.01286 0.00000 0.01902 0.01918 1.80786 A10 1.85031 -0.00447 0.00000 -0.00151 -0.00157 1.84874 A11 2.35436 -0.01737 0.00000 -0.01410 -0.01599 2.33838 A12 1.81949 -0.00357 0.00000 -0.03602 -0.03629 1.78320 A13 1.66147 0.00551 0.00000 -0.01244 -0.01282 1.64865 A14 1.88592 -0.01431 0.00000 -0.01742 -0.01766 1.86827 A15 2.07891 0.01060 0.00000 0.00464 0.00455 2.08346 A16 2.31278 0.00541 0.00000 0.01721 0.01664 2.32942 A17 1.88940 -0.01383 0.00000 -0.01670 -0.01699 1.87241 A18 2.08043 0.01095 0.00000 0.00678 0.00657 2.08701 A19 2.30589 0.00469 0.00000 0.01469 0.01442 2.32031 A20 1.52709 -0.01091 0.00000 0.01534 0.01483 1.54192 A21 1.38033 -0.00654 0.00000 0.01488 0.01454 1.39486 A22 1.74530 0.00471 0.00000 -0.01516 -0.01659 1.72870 A23 1.81940 -0.00377 0.00000 -0.00920 -0.00905 1.81034 A24 1.74931 -0.00092 0.00000 -0.03162 -0.03193 1.71738 A25 1.89910 0.01278 0.00000 0.04004 0.04022 1.93933 A26 2.31520 -0.02122 0.00000 -0.02539 -0.02696 2.28824 A27 1.86615 0.00843 0.00000 0.02591 0.02574 1.89188 A28 1.92858 0.01490 0.00000 0.03471 0.03523 1.96381 A29 2.13560 -0.00466 0.00000 -0.01326 -0.01361 2.12199 A30 2.21893 -0.01029 0.00000 -0.02169 -0.02204 2.19689 A31 1.91802 0.01450 0.00000 0.03408 0.03463 1.95266 A32 2.22342 -0.00999 0.00000 -0.02128 -0.02166 2.20176 A33 2.14138 -0.00463 0.00000 -0.01337 -0.01376 2.12762 A34 1.80274 0.00487 0.00000 -0.01078 -0.01224 1.79049 A35 1.68996 0.00149 0.00000 -0.00744 -0.00731 1.68266 A36 1.79985 -0.00123 0.00000 -0.02599 -0.02643 1.77342 A37 1.89006 0.01211 0.00000 0.03954 0.03974 1.92981 A38 2.31667 -0.02077 0.00000 -0.02728 -0.02868 2.28800 A39 1.86066 0.00812 0.00000 0.02647 0.02645 1.88711 A40 1.82585 -0.00718 0.00000 -0.02141 -0.02110 1.80475 A41 1.89614 0.00162 0.00000 -0.00710 -0.00732 1.88882 A42 1.80942 0.00536 0.00000 0.02443 0.02457 1.83399 A43 1.90734 0.00068 0.00000 0.00933 0.00931 1.91665 A44 2.15828 0.00629 0.00000 0.00498 0.00478 2.16306 A45 1.85301 -0.00657 0.00000 -0.01132 -0.01130 1.84172 A46 2.35589 0.00641 0.00000 0.03601 0.03584 2.39173 A47 1.80777 0.00509 0.00000 0.02504 0.02522 1.83299 A48 1.84119 -0.00640 0.00000 -0.02095 -0.02100 1.82019 A49 1.88980 0.00124 0.00000 -0.00695 -0.00708 1.88271 A50 2.16314 0.00612 0.00000 0.00943 0.00944 2.17257 A51 1.85832 -0.00629 0.00000 -0.01123 -0.01126 1.84706 A52 1.88930 0.00025 0.00000 0.00327 0.00322 1.89252 A53 2.40429 0.00122 0.00000 0.02883 0.02870 2.43299 D1 0.68641 -0.01197 0.00000 -0.00602 -0.00594 0.68047 D2 -2.55451 0.00335 0.00000 0.03438 0.03389 -2.52062 D3 -0.67285 0.01244 0.00000 0.00806 0.00800 -0.66486 D4 2.58415 -0.00165 0.00000 -0.02964 -0.02934 2.55481 D5 -0.00589 -0.00053 0.00000 -0.00379 -0.00404 -0.00993 D6 2.58601 -0.00594 0.00000 0.03068 0.03149 2.61750 D7 -1.96565 0.00297 0.00000 0.02311 0.02350 -1.94215 D8 -2.57264 0.00675 0.00000 -0.03078 -0.03173 -2.60437 D9 0.01927 0.00134 0.00000 0.00368 0.00380 0.02307 D10 1.75079 0.01026 0.00000 -0.00388 -0.00419 1.74660 D11 1.97343 -0.00268 0.00000 -0.02463 -0.02530 1.94813 D12 -1.71785 -0.00809 0.00000 0.00984 0.01023 -1.70762 D13 0.01367 0.00083 0.00000 0.00227 0.00224 0.01592 D14 -1.94139 -0.01791 0.00000 -0.07463 -0.07423 -2.01562 D15 1.06427 -0.00103 0.00000 -0.03144 -0.03109 1.03318 D16 0.39469 -0.00957 0.00000 -0.00469 -0.00467 0.39002 D17 -2.88284 0.00731 0.00000 0.03850 0.03847 -2.84436 D18 2.17804 -0.00291 0.00000 0.00818 0.00791 2.18595 D19 -1.09948 0.01397 0.00000 0.05137 0.05105 -1.04843 D20 0.81811 0.02241 0.00000 0.06200 0.06165 0.87976 D21 -1.11356 0.00820 0.00000 0.02503 0.02476 -1.08879 D22 -3.01378 -0.00049 0.00000 0.00480 0.00447 -3.00931 D23 -1.17815 0.01656 0.00000 0.03297 0.03306 -1.14508 D24 -3.10982 0.00235 0.00000 -0.00400 -0.00382 -3.11364 D25 1.27315 -0.00634 0.00000 -0.02423 -0.02411 1.24903 D26 -2.99291 0.00201 0.00000 0.01520 0.01533 -2.97757 D27 1.35861 -0.01220 0.00000 -0.02178 -0.02155 1.33706 D28 -0.54162 -0.02089 0.00000 -0.04200 -0.04184 -0.58346 D29 -0.42856 0.00795 0.00000 -0.00088 -0.00102 -0.42957 D30 2.83084 -0.01036 0.00000 -0.04730 -0.04736 2.78348 D31 1.94927 0.01834 0.00000 0.07852 0.07791 2.02718 D32 -1.07452 0.00003 0.00000 0.03210 0.03157 -1.04295 D33 -2.30810 0.00901 0.00000 0.00078 0.00096 -2.30714 D34 0.95130 -0.00930 0.00000 -0.04564 -0.04538 0.90591 D35 1.11960 -0.01806 0.00000 -0.03568 -0.03557 1.08404 D36 3.08296 -0.00382 0.00000 -0.00070 -0.00084 3.08212 D37 -1.27084 0.00381 0.00000 0.01369 0.01361 -1.25723 D38 -0.91273 -0.02174 0.00000 -0.05726 -0.05696 -0.96969 D39 1.05062 -0.00750 0.00000 -0.02227 -0.02223 1.02839 D40 2.98002 0.00013 0.00000 -0.00788 -0.00778 2.97224 D41 2.94506 -0.00349 0.00000 -0.01988 -0.01972 2.92535 D42 -1.37477 0.01075 0.00000 0.01510 0.01501 -1.35976 D43 0.55462 0.01838 0.00000 0.02950 0.02946 0.58408 D44 1.95437 -0.01121 0.00000 -0.01835 -0.01860 1.93577 D45 -1.31548 0.00738 0.00000 0.03116 0.03124 -1.28424 D46 -1.85562 0.00788 0.00000 0.02042 0.02052 -1.83509 D47 1.43395 -0.00892 0.00000 -0.02526 -0.02554 1.40841 D48 0.33183 0.00605 0.00000 -0.02512 -0.02491 0.30692 D49 -0.53509 -0.00762 0.00000 0.00217 0.00192 -0.53318 D50 -1.17619 0.00410 0.00000 0.01023 0.00947 -1.16672 D51 1.95265 0.00016 0.00000 -0.00908 -0.00977 1.94288 D52 -3.07693 0.00239 0.00000 0.01458 0.01470 -3.06223 D53 0.05191 -0.00155 0.00000 -0.00473 -0.00453 0.04737 D54 0.81438 -0.00495 0.00000 -0.06865 -0.06846 0.74592 D55 -2.33997 -0.00889 0.00000 -0.08795 -0.08770 -2.42767 D56 -1.07407 -0.00471 0.00000 -0.00812 -0.00723 -1.08130 D57 -3.10953 -0.00259 0.00000 -0.00471 -0.00414 -3.11367 D58 1.20816 0.00168 0.00000 -0.00045 0.00023 1.20839 D59 -3.06303 0.00214 0.00000 0.06427 0.06424 -2.99879 D60 1.18470 0.00426 0.00000 0.06768 0.06734 1.25204 D61 -0.78080 0.00853 0.00000 0.07194 0.07171 -0.70909 D62 0.81848 -0.00670 0.00000 -0.02259 -0.02235 0.79613 D63 -1.21697 -0.00457 0.00000 -0.01918 -0.01926 -1.23623 D64 3.10072 -0.00030 0.00000 -0.01492 -0.01489 3.08583 D65 0.00621 0.00008 0.00000 0.00141 0.00139 0.00761 D66 3.11918 -0.00442 0.00000 -0.02125 -0.02102 3.09817 D67 -3.12186 0.00419 0.00000 0.02176 0.02152 -3.10035 D68 -0.00889 -0.00031 0.00000 -0.00090 -0.00090 -0.00979 D69 1.30709 -0.00877 0.00000 -0.01385 -0.01315 1.29394 D70 3.08613 -0.00147 0.00000 -0.01389 -0.01394 3.07219 D71 -0.82923 0.00514 0.00000 0.06512 0.06496 -0.76427 D72 -1.80748 -0.00439 0.00000 0.00775 0.00837 -1.79911 D73 -0.02845 0.00290 0.00000 0.00771 0.00758 -0.02087 D74 2.33938 0.00952 0.00000 0.08672 0.08648 2.42586 D75 -1.34697 0.00248 0.00000 0.00748 0.00679 -1.34018 D76 0.94857 0.00906 0.00000 0.02136 0.02057 0.96915 D77 2.96804 0.00673 0.00000 0.01140 0.01083 2.97887 D78 0.79041 -0.00914 0.00000 -0.06579 -0.06554 0.72487 D79 3.08596 -0.00256 0.00000 -0.05191 -0.05175 3.03421 D80 -1.17776 -0.00489 0.00000 -0.06186 -0.06149 -1.23925 D81 -3.11599 -0.00113 0.00000 0.01679 0.01675 -3.09924 D82 -0.82045 0.00545 0.00000 0.03067 0.03054 -0.78991 D83 1.19902 0.00312 0.00000 0.02072 0.02080 1.21982 D84 0.84582 -0.00549 0.00000 0.04584 0.04634 0.89216 D85 2.87353 -0.00703 0.00000 0.03085 0.03122 2.90475 D86 -1.21098 -0.01047 0.00000 0.02836 0.02859 -1.18238 D87 -0.00017 0.00034 0.00000 -0.00334 -0.00341 -0.00358 D88 -2.08734 0.00046 0.00000 -0.00359 -0.00407 -2.09142 D89 1.99074 0.00142 0.00000 -0.00473 -0.00507 1.98568 D90 2.06439 -0.00067 0.00000 -0.00760 -0.00712 2.05728 D91 -0.02278 -0.00055 0.00000 -0.00784 -0.00778 -0.03056 D92 -2.22788 0.00041 0.00000 -0.00899 -0.00877 -2.23665 D93 -1.99676 -0.00115 0.00000 -0.00138 -0.00111 -1.99786 D94 2.19925 -0.00103 0.00000 -0.00163 -0.00177 2.19748 D95 -0.00584 -0.00006 0.00000 -0.00278 -0.00276 -0.00861 D96 -0.59632 0.00435 0.00000 -0.02821 -0.02847 -0.62479 D97 1.47532 0.00972 0.00000 -0.00630 -0.00642 1.46889 D98 -2.61612 0.00601 0.00000 -0.01126 -0.01148 -2.62760 Item Value Threshold Converged? Maximum Force 0.090679 0.000450 NO RMS Force 0.011884 0.000300 NO Maximum Displacement 0.093651 0.001800 NO RMS Displacement 0.021374 0.001200 NO Predicted change in Energy=-3.039744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.244195 0.104887 0.050118 2 6 0 0.371389 0.801983 -1.115366 3 1 0 0.133019 1.187254 -2.082483 4 6 0 0.408571 -0.652107 -1.124151 5 1 0 0.182765 -1.056308 -2.085608 6 6 0 1.411921 -0.983391 -0.070426 7 6 0 1.385621 1.169153 -0.075938 8 8 0 1.632379 -1.962373 0.573406 9 8 0 1.596831 2.170208 0.533635 10 6 0 -1.424706 -1.347819 0.145459 11 6 0 -2.445655 -0.811114 -0.632180 12 6 0 -2.442325 0.656781 -0.629081 13 6 0 -1.407985 1.171396 0.146811 14 1 0 -1.398713 -2.428093 0.064092 15 1 0 -3.118095 -1.434874 -1.181365 16 1 0 -3.103863 1.289810 -1.179943 17 1 0 -1.382369 2.253794 0.078419 18 6 0 -0.905284 -0.958308 1.516629 19 1 0 -0.016691 -1.567842 1.631119 20 1 0 -1.643848 -1.245383 2.251964 21 6 0 -0.896745 0.772626 1.519957 22 1 0 -0.012517 1.380960 1.662944 23 1 0 -1.637451 1.069678 2.248784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.313373 0.000000 3 H 3.190073 1.067974 0.000000 4 C 2.306830 1.454592 2.092266 0.000000 5 H 3.187349 2.104803 2.244115 1.067130 0.000000 6 C 1.375340 2.315636 3.224231 1.492246 2.361588 7 C 1.373208 1.497962 2.365494 2.317405 3.230838 8 O 2.218494 3.476163 4.384287 2.469048 3.161121 9 O 2.217750 2.468390 3.154840 3.482194 4.389809 10 C 3.947186 3.072017 3.717099 2.335985 2.765249 11 C 4.826933 3.281964 3.570212 2.900676 3.013496 12 C 4.767532 2.859116 3.004360 3.175829 3.456478 13 C 3.805944 2.212630 2.710110 2.870607 3.532257 14 H 4.437000 3.867529 4.474899 2.798629 3.000679 15 H 5.713280 4.145406 4.272858 3.612945 3.443348 16 H 5.614162 3.509918 3.361920 4.013894 4.138408 17 H 4.215514 2.570709 2.846649 3.619102 4.253167 18 C 3.633216 3.414077 4.316841 2.965416 3.764248 19 H 3.226328 3.648268 4.626425 2.934438 3.757061 20 H 4.667787 4.426263 5.278486 3.995316 4.710286 21 C 3.531544 2.924714 3.769603 3.274907 4.184547 22 H 3.053247 2.863845 3.753256 3.475425 4.475495 23 H 4.564223 3.927418 4.680627 4.304351 5.159453 6 7 8 9 10 6 C 0.000000 7 C 2.152712 0.000000 8 O 1.192277 3.207646 0.000000 9 O 3.216251 1.190924 4.132925 0.000000 10 C 2.868077 3.779167 3.147472 4.653695 0.000000 11 C 3.902068 4.348510 4.405586 5.156461 1.391083 12 C 4.225810 3.901495 4.990906 4.467343 2.377789 13 C 3.555583 2.802473 4.387061 3.190012 2.519271 14 H 3.163056 4.551077 3.108667 5.508006 1.083646 15 H 4.686051 5.318495 5.091608 6.178055 2.153046 16 H 5.175981 4.624808 6.006905 5.080155 3.396078 17 H 4.278969 2.976917 5.206704 3.014936 3.602485 18 C 2.808702 3.508647 2.887481 4.124860 1.517111 19 H 2.297339 3.517337 1.998459 4.216745 2.058665 20 H 3.847058 4.519601 3.750372 5.012077 2.120349 21 C 3.307998 2.813060 3.843519 3.023903 2.581525 22 H 3.259410 2.241286 3.882093 2.118550 3.426846 23 H 4.346550 3.814864 4.763613 3.822759 3.211468 11 12 13 14 15 11 C 0.000000 12 C 1.467902 0.000000 13 C 2.369374 1.391652 0.000000 14 H 2.048293 3.329574 3.600452 0.000000 15 H 1.069045 2.266430 3.388388 2.343912 0.000000 16 H 2.268736 1.068554 2.156456 4.275274 2.724721 17 H 3.321022 2.043163 1.084858 4.681937 4.266857 18 C 2.647979 3.094363 2.581618 2.124524 3.521764 19 H 3.405147 3.992637 3.412081 2.259555 4.188849 20 H 3.024859 3.543475 3.213740 2.499136 3.741265 21 C 3.088534 2.649641 1.518524 3.551917 4.135770 22 H 3.999118 3.417862 2.071210 4.357380 5.065929 23 H 3.534194 3.016689 2.116906 4.130893 4.497890 16 17 18 19 20 16 H 0.000000 17 H 2.340146 0.000000 18 C 4.142377 3.551571 0.000000 19 H 5.059533 4.345210 1.083622 0.000000 20 H 4.509638 4.127579 1.081021 1.771178 0.000000 21 C 3.525381 2.123139 1.730959 2.502927 2.272962 22 H 4.200803 2.269153 2.508111 2.948977 3.147358 23 H 3.735638 2.485494 2.277027 3.156721 2.315073 21 22 23 21 C 0.000000 22 H 1.082763 0.000000 23 H 1.080775 1.755140 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.276327 0.169960 -0.154646 2 6 0 -0.449828 -0.803798 -1.187794 3 1 0 -0.216079 -1.266448 -2.121541 4 6 0 -0.312710 0.642012 -1.269472 5 1 0 0.002578 0.964015 -2.236775 6 6 0 -1.315519 1.145278 -0.285657 7 6 0 -1.546177 -0.992658 -0.184678 8 8 0 -1.446138 2.176958 0.297525 9 8 0 -1.902484 -1.927420 0.461513 10 6 0 1.531789 1.186821 0.056361 11 6 0 2.515161 0.492846 -0.641128 12 6 0 2.336469 -0.962227 -0.566509 13 6 0 1.214377 -1.309319 0.179905 14 1 0 1.638626 2.256672 -0.078891 15 1 0 3.281183 1.002840 -1.185162 16 1 0 2.941706 -1.697339 -1.051386 17 1 0 1.062807 -2.383408 0.163247 18 6 0 0.908682 0.936050 1.416683 19 1 0 0.094986 1.650614 1.455859 20 1 0 1.642551 1.174480 2.173779 21 6 0 0.693409 -0.779243 1.504113 22 1 0 -0.262634 -1.271329 1.631423 23 1 0 1.359956 -1.120665 2.283357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2638321 0.8596393 0.6949328 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.1651237902 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.51D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000384 -0.005097 -0.000474 Ang= -0.59 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.484997301 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.011914747 0.001670846 0.027061531 2 6 -0.027103653 -0.078326803 0.023804709 3 1 0.001663796 0.029211645 0.012932393 4 6 -0.020519623 0.060664868 0.021251012 5 1 0.003843061 -0.027626031 0.012422410 6 6 0.025423476 -0.057660083 -0.038886684 7 6 0.025853567 0.057918441 -0.038966014 8 8 -0.002775389 -0.010934622 -0.003749270 9 8 -0.006943016 0.010962254 -0.001256947 10 6 -0.008038890 -0.052288983 -0.020355750 11 6 0.009216951 0.081593199 0.023508794 12 6 0.008938485 -0.083423584 0.023427702 13 6 -0.006364711 0.070908350 -0.021189648 14 1 0.008251882 0.000903814 -0.003255203 15 1 0.004161349 0.002030969 -0.007652428 16 1 0.003714530 -0.002024903 -0.006979637 17 1 0.005152718 -0.000488719 -0.000028946 18 6 -0.003717372 0.055175215 -0.015525859 19 1 -0.002269941 0.019532769 0.016451114 20 1 -0.000582560 -0.000160598 -0.000386738 21 6 -0.004065256 -0.057415538 -0.016707141 22 1 -0.000745450 -0.019132488 0.014599782 23 1 -0.001179207 -0.001090018 -0.000519184 ------------------------------------------------------------------- Cartesian Forces: Max 0.083423584 RMS 0.029031819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054674890 RMS 0.008893612 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 --- -0.05715 0.00478 0.00686 0.00751 0.01149 Eigenvalues --- 0.01505 0.01731 0.02021 0.02245 0.02306 Eigenvalues --- 0.02818 0.02873 0.03082 0.03243 0.03483 Eigenvalues --- 0.04056 0.04197 0.04395 0.04866 0.05093 Eigenvalues --- 0.05153 0.05539 0.05912 0.06154 0.06446 Eigenvalues --- 0.07140 0.07241 0.08062 0.08806 0.09154 Eigenvalues --- 0.11016 0.11295 0.12070 0.13857 0.15280 Eigenvalues --- 0.15970 0.15991 0.17407 0.18552 0.19676 Eigenvalues --- 0.20779 0.23045 0.23669 0.25798 0.27253 Eigenvalues --- 0.27627 0.29525 0.30075 0.31532 0.32167 Eigenvalues --- 0.33873 0.35825 0.35825 0.35885 0.35889 Eigenvalues --- 0.36021 0.36050 0.37070 0.37075 0.53234 Eigenvalues --- 0.53615 1.01826 1.033621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R17 R13 1 0.52371 0.45577 -0.19154 0.16722 -0.15861 D55 D84 D86 D74 D59 1 -0.13485 0.13193 0.13185 0.12608 0.12428 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.10909 0.01473 -0.03168 -0.05715 2 R2 0.10604 0.01227 0.00021 0.00478 3 R3 -0.00965 -0.00340 0.00325 0.00686 4 R4 -0.06865 -0.12213 0.01461 0.00751 5 R5 -0.01400 -0.00169 -0.00039 0.01149 6 R6 -0.05050 0.45577 -0.00991 0.01505 7 R7 -0.01028 -0.00465 -0.01562 0.01731 8 R8 -0.01742 -0.00767 -0.00319 0.02021 9 R9 -0.03729 0.52371 0.01984 0.02245 10 R10 -0.00668 0.00016 -0.00042 0.02306 11 R11 -0.00438 -0.00216 0.00795 0.02818 12 R12 0.02791 -0.19154 0.03463 0.02873 13 R13 0.04074 -0.15861 0.00466 0.03082 14 R14 -0.05394 -0.09483 0.02588 0.03243 15 R15 0.00289 -0.00311 -0.00672 0.03483 16 R16 -0.02849 -0.00766 -0.00443 0.04056 17 R17 -0.47002 0.16722 0.00384 0.04197 18 R18 -0.00166 0.00239 0.00718 0.04395 19 R19 -0.05434 -0.09135 0.00020 0.04866 20 R20 -0.00202 0.00227 0.04691 0.05093 21 R21 0.00379 -0.00381 -0.02283 0.05153 22 R22 -0.02657 -0.00699 0.03037 0.05539 23 R23 0.00497 -0.00134 -0.01268 0.05912 24 R24 -0.00029 -0.00067 -0.00185 0.06154 25 R25 -0.29627 0.02821 0.01489 0.06446 26 R26 0.00240 -0.00005 -0.00429 0.07140 27 R27 -0.00047 -0.00003 0.00081 0.07241 28 A1 0.09505 -0.06462 0.00911 0.08062 29 A2 0.06417 0.01976 -0.00001 0.08806 30 A3 -0.11706 0.05407 -0.01565 0.09154 31 A4 -0.06287 -0.04096 -0.01978 0.11016 32 A5 0.07293 0.00631 0.00753 0.11295 33 A6 0.03184 -0.00414 0.00727 0.12070 34 A7 0.03063 -0.06705 0.00314 0.13857 35 A8 0.07010 0.02197 -0.03429 0.15280 36 A9 0.07177 0.00860 0.00037 0.15970 37 A10 -0.01955 0.00448 0.00084 0.15991 38 A11 -0.11310 0.05130 0.00804 0.17407 39 A12 -0.05733 -0.04955 0.01770 0.18552 40 A13 0.03367 -0.07360 0.00019 0.19676 41 A14 -0.07338 -0.01059 -0.01182 0.20779 42 A15 0.05842 -0.00954 -0.04516 0.23045 43 A16 0.02512 0.02019 0.00112 0.23669 44 A17 -0.07373 -0.00975 -0.01419 0.25798 45 A18 0.06417 -0.00826 0.00262 0.27253 46 A19 0.02216 0.01806 0.00990 0.27627 47 A20 -0.02684 0.08136 0.00005 0.29525 48 A21 -0.00833 0.05834 -0.00870 0.30075 49 A22 0.00327 -0.04145 -0.01465 0.31532 50 A23 -0.02844 -0.00928 -0.00017 0.32167 51 A24 -0.03305 -0.07108 0.00019 0.33873 52 A25 0.10210 0.01441 -0.00005 0.35825 53 A26 -0.12535 0.05335 -0.00007 0.35825 54 A27 0.05787 0.00947 -0.00083 0.35885 55 A28 0.09974 0.00344 -0.00263 0.35889 56 A29 -0.03361 -0.00223 -0.00007 0.36021 57 A30 -0.06773 -0.00163 0.00214 0.36050 58 A31 0.09429 0.00276 0.00003 0.37070 59 A32 -0.06562 -0.00254 -0.00069 0.37075 60 A33 -0.03146 -0.00096 0.01904 0.53234 61 A34 0.00611 -0.02839 0.02061 0.53615 62 A35 0.00292 -0.03731 -0.00048 1.01826 63 A36 -0.03085 -0.05824 -0.00003 1.03362 64 A37 0.09717 0.01579 0.000001000.00000 65 A38 -0.12592 0.04979 0.000001000.00000 66 A39 0.05871 0.01071 0.000001000.00000 67 A40 -0.05456 -0.02071 0.000001000.00000 68 A41 -0.00035 -0.01735 0.000001000.00000 69 A42 0.04855 0.01686 0.000001000.00000 70 A43 0.01357 0.02412 0.000001000.00000 71 A44 0.03688 -0.00672 0.000001000.00000 72 A45 -0.04443 -0.00005 0.000001000.00000 73 A46 0.05188 0.07418 0.000001000.00000 74 A47 0.04966 0.01474 0.000001000.00000 75 A48 -0.05068 -0.02392 0.000001000.00000 76 A49 -0.00279 -0.01266 0.000001000.00000 77 A50 0.03875 0.00981 0.000001000.00000 78 A51 -0.04291 -0.00083 0.000001000.00000 79 A52 0.00618 0.00902 0.000001000.00000 80 A53 0.01902 0.08660 0.000001000.00000 81 D1 -0.10895 0.07287 0.000001000.00000 82 D2 0.03990 0.07460 0.000001000.00000 83 D3 0.11481 -0.07095 0.000001000.00000 84 D4 -0.02741 -0.07246 0.000001000.00000 85 D5 -0.00708 -0.00607 0.000001000.00000 86 D6 -0.01541 0.11490 0.000001000.00000 87 D7 0.03867 0.03957 0.000001000.00000 88 D8 0.01925 -0.11765 0.000001000.00000 89 D9 0.01092 0.00332 0.000001000.00000 90 D10 0.06500 -0.07201 0.000001000.00000 91 D11 -0.03892 -0.04729 0.000001000.00000 92 D12 -0.04725 0.07368 0.000001000.00000 93 D13 0.00684 -0.00165 0.000001000.00000 94 D14 -0.17174 -0.07111 0.000001000.00000 95 D15 -0.00108 -0.07132 0.000001000.00000 96 D16 -0.08703 0.05488 0.000001000.00000 97 D17 0.08363 0.05467 0.000001000.00000 98 D18 -0.03352 0.03355 0.000001000.00000 99 D19 0.13713 0.03334 0.000001000.00000 100 D20 0.16483 -0.00323 0.000001000.00000 101 D21 0.06092 -0.00284 0.000001000.00000 102 D22 0.00516 0.00705 0.000001000.00000 103 D23 0.10345 -0.00863 0.000001000.00000 104 D24 -0.00046 -0.00824 0.000001000.00000 105 D25 -0.05623 0.00164 0.000001000.00000 106 D26 0.01590 0.00098 0.000001000.00000 107 D27 -0.08800 0.00137 0.000001000.00000 108 D28 -0.14377 0.01125 0.000001000.00000 109 D29 0.07187 -0.06050 0.000001000.00000 110 D30 -0.10764 -0.06083 0.000001000.00000 111 D31 0.17238 0.08132 0.000001000.00000 112 D32 -0.00713 0.08100 0.000001000.00000 113 D33 0.07148 -0.04606 0.000001000.00000 114 D34 -0.10802 -0.04638 0.000001000.00000 115 D35 -0.11370 0.01061 0.000001000.00000 116 D36 -0.01165 0.00923 0.000001000.00000 117 D37 0.03191 -0.00584 0.000001000.00000 118 D38 -0.15899 0.00599 0.000001000.00000 119 D39 -0.05694 0.00461 0.000001000.00000 120 D40 -0.01338 -0.01045 0.000001000.00000 121 D41 -0.03062 -0.00301 0.000001000.00000 122 D42 0.07143 -0.00439 0.000001000.00000 123 D43 0.11499 -0.01946 0.000001000.00000 124 D44 -0.10116 0.02051 0.000001000.00000 125 D45 0.09154 0.02103 0.000001000.00000 126 D46 0.08955 -0.00544 0.000001000.00000 127 D47 -0.09191 -0.00538 0.000001000.00000 128 D48 0.00026 -0.08186 0.000001000.00000 129 D49 -0.03437 0.03871 0.000001000.00000 130 D50 0.02694 -0.00580 0.000001000.00000 131 D51 -0.02568 -0.01939 0.000001000.00000 132 D52 0.02665 0.01934 0.000001000.00000 133 D53 -0.02596 0.00574 0.000001000.00000 134 D54 -0.07659 -0.12125 0.000001000.00000 135 D55 -0.12920 -0.13485 0.000001000.00000 136 D56 -0.03288 0.02135 0.000001000.00000 137 D57 -0.02164 0.01145 0.000001000.00000 138 D58 0.00631 0.01104 0.000001000.00000 139 D59 0.05413 0.12428 0.000001000.00000 140 D60 0.06537 0.11437 0.000001000.00000 141 D61 0.09333 0.11397 0.000001000.00000 142 D62 -0.06178 -0.01437 0.000001000.00000 143 D63 -0.05053 -0.02428 0.000001000.00000 144 D64 -0.02258 -0.02469 0.000001000.00000 145 D65 0.00441 0.00218 0.000001000.00000 146 D66 -0.05775 -0.01430 0.000001000.00000 147 D67 0.05878 0.01649 0.000001000.00000 148 D68 -0.00338 0.00000 0.000001000.00000 149 D69 -0.05932 0.02677 0.000001000.00000 150 D70 -0.02360 -0.02207 0.000001000.00000 151 D71 0.07046 0.11034 0.000001000.00000 152 D72 0.00117 0.04251 0.000001000.00000 153 D73 0.03689 -0.00633 0.000001000.00000 154 D74 0.13095 0.12608 0.000001000.00000 155 D75 0.02453 -0.02355 0.000001000.00000 156 D76 0.06977 -0.01741 0.000001000.00000 157 D77 0.05148 -0.02403 0.000001000.00000 158 D78 -0.08884 -0.09532 0.000001000.00000 159 D79 -0.04359 -0.08918 0.000001000.00000 160 D80 -0.06189 -0.09579 0.000001000.00000 161 D81 0.01691 0.03577 0.000001000.00000 162 D82 0.06215 0.04191 0.000001000.00000 163 D83 0.04386 0.03530 0.000001000.00000 164 D84 0.02436 0.13193 0.000001000.00000 165 D85 0.00196 0.11189 0.000001000.00000 166 D86 -0.01659 0.13185 0.000001000.00000 167 D87 -0.00181 -0.00932 0.000001000.00000 168 D88 -0.00475 0.00342 0.000001000.00000 169 D89 -0.00161 -0.01752 0.000001000.00000 170 D90 -0.00839 -0.02700 0.000001000.00000 171 D91 -0.01133 -0.01426 0.000001000.00000 172 D92 -0.00820 -0.03521 0.000001000.00000 173 D93 -0.00341 0.00295 0.000001000.00000 174 D94 -0.00635 0.01569 0.000001000.00000 175 D95 -0.00322 -0.00526 0.000001000.00000 176 D96 -0.01128 -0.08412 0.000001000.00000 177 D97 0.03714 -0.07925 0.000001000.00000 178 D98 0.01377 -0.06201 0.000001000.00000 RFO step: Lambda0=1.409076193D-02 Lambda=-8.02695926D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.02227915 RMS(Int)= 0.00130911 Iteration 2 RMS(Cart)= 0.00120604 RMS(Int)= 0.00075670 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00075670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59902 0.01896 0.00000 0.02556 0.02541 2.62443 R2 2.59499 0.01821 0.00000 0.02221 0.02188 2.61686 R3 2.01818 -0.00154 0.00000 -0.00188 -0.00188 2.01630 R4 2.74878 -0.00581 0.00000 -0.06672 -0.06720 2.68158 R5 2.83074 -0.00054 0.00000 0.00111 0.00116 2.83190 R6 4.18126 -0.01657 0.00000 0.09603 0.09651 4.27778 R7 2.01658 -0.00154 0.00000 -0.00222 -0.00222 2.01437 R8 2.81994 -0.00058 0.00000 -0.00095 -0.00100 2.81894 R9 4.41437 -0.01763 0.00000 0.11564 0.11554 4.52991 R10 2.25308 -0.00044 0.00000 -0.00122 -0.00139 2.25168 R11 2.25052 -0.00061 0.00000 -0.00145 -0.00150 2.24902 R12 3.77654 0.01293 0.00000 -0.00474 -0.00504 3.77150 R13 4.00348 0.01231 0.00000 0.00023 -0.00028 4.00320 R14 2.62877 -0.00727 0.00000 -0.02810 -0.02801 2.60076 R15 2.04779 -0.00046 0.00000 -0.00492 -0.00492 2.04287 R16 2.86692 -0.00251 0.00000 -0.00118 -0.00092 2.86601 R17 2.77393 -0.05467 0.00000 -0.06334 -0.06284 2.71109 R18 2.02020 0.00013 0.00000 0.00194 0.00194 2.02214 R19 2.62984 -0.00745 0.00000 -0.02807 -0.02775 2.60209 R20 2.01927 0.00010 0.00000 0.00198 0.00198 2.02125 R21 2.05009 -0.00036 0.00000 -0.00515 -0.00515 2.04493 R22 2.86959 -0.00243 0.00000 -0.00127 -0.00084 2.86875 R23 2.04775 0.00053 0.00000 -0.00063 -0.00071 2.04704 R24 2.04283 0.00018 0.00000 0.00057 0.00057 2.04341 R25 3.27104 -0.03831 0.00000 -0.11513 -0.11483 3.15621 R26 2.04613 0.00070 0.00000 -0.00073 -0.00103 2.04510 R27 2.04237 0.00016 0.00000 0.00089 0.00089 2.04326 A1 1.79965 0.01035 0.00000 0.01380 0.01417 1.81382 A2 1.93999 0.00687 0.00000 0.05202 0.05308 1.99306 A3 2.33375 -0.01543 0.00000 -0.04008 -0.04293 2.29082 A4 1.85131 -0.00593 0.00000 -0.05026 -0.05223 1.79908 A5 1.80484 0.00934 0.00000 0.02287 0.02312 1.82796 A6 1.76288 0.00393 0.00000 0.02427 0.02425 1.78712 A7 1.67875 0.00425 0.00000 -0.00730 -0.00830 1.67045 A8 1.95916 0.00732 0.00000 0.05268 0.05326 2.01242 A9 1.80786 0.00954 0.00000 0.02308 0.02326 1.83112 A10 1.84874 -0.00214 0.00000 0.00385 0.00376 1.85250 A11 2.33838 -0.01529 0.00000 -0.03961 -0.04217 2.29621 A12 1.78320 -0.00490 0.00000 -0.05102 -0.05213 1.73107 A13 1.64865 0.00464 0.00000 -0.00347 -0.00406 1.64459 A14 1.86827 -0.01029 0.00000 -0.01978 -0.02024 1.84803 A15 2.08346 0.00746 0.00000 0.00949 0.00896 2.09242 A16 2.32942 0.00368 0.00000 0.01367 0.01325 2.34267 A17 1.87241 -0.00992 0.00000 -0.01944 -0.01995 1.85246 A18 2.08701 0.00794 0.00000 0.01265 0.01210 2.09911 A19 2.32031 0.00301 0.00000 0.01096 0.01075 2.33106 A20 1.54192 -0.00887 0.00000 0.00200 0.00126 1.54318 A21 1.39486 -0.00503 0.00000 0.00786 0.00714 1.40200 A22 1.72870 0.00224 0.00000 -0.02099 -0.02355 1.70515 A23 1.81034 -0.00223 0.00000 -0.00860 -0.00820 1.80215 A24 1.71738 -0.00226 0.00000 -0.03643 -0.03707 1.68031 A25 1.93933 0.01041 0.00000 0.04739 0.04768 1.98701 A26 2.28824 -0.01688 0.00000 -0.04188 -0.04399 2.24425 A27 1.89188 0.00773 0.00000 0.03651 0.03636 1.92824 A28 1.96381 0.01111 0.00000 0.03782 0.03865 2.00246 A29 2.12199 -0.00322 0.00000 -0.01216 -0.01275 2.10925 A30 2.19689 -0.00800 0.00000 -0.02648 -0.02704 2.16985 A31 1.95266 0.01094 0.00000 0.03817 0.03922 1.99188 A32 2.20176 -0.00789 0.00000 -0.02696 -0.02764 2.17411 A33 2.12762 -0.00323 0.00000 -0.01259 -0.01334 2.11428 A34 1.79049 0.00191 0.00000 -0.02040 -0.02329 1.76720 A35 1.68266 0.00228 0.00000 0.00055 0.00090 1.68356 A36 1.77342 -0.00244 0.00000 -0.03174 -0.03283 1.74059 A37 1.92981 0.01006 0.00000 0.04885 0.04918 1.97899 A38 2.28800 -0.01661 0.00000 -0.04417 -0.04638 2.24162 A39 1.88711 0.00755 0.00000 0.03741 0.03760 1.92471 A40 1.80475 -0.00562 0.00000 -0.01921 -0.01928 1.78548 A41 1.88882 0.00042 0.00000 -0.01067 -0.01101 1.87781 A42 1.83399 0.00603 0.00000 0.03799 0.03840 1.87239 A43 1.91665 -0.00004 0.00000 0.00104 0.00086 1.91751 A44 2.16306 0.00387 0.00000 -0.00036 -0.00026 2.16280 A45 1.84172 -0.00448 0.00000 -0.00891 -0.00904 1.83267 A46 2.39173 0.00479 0.00000 0.02873 0.02886 2.42059 A47 1.83299 0.00589 0.00000 0.04006 0.04055 1.87354 A48 1.82019 -0.00504 0.00000 -0.01944 -0.01984 1.80035 A49 1.88271 0.00012 0.00000 -0.01124 -0.01146 1.87126 A50 2.17257 0.00361 0.00000 0.00164 0.00179 2.17436 A51 1.84706 -0.00429 0.00000 -0.00950 -0.00969 1.83737 A52 1.89252 -0.00027 0.00000 -0.00244 -0.00262 1.88991 A53 2.43299 -0.00003 0.00000 0.01362 0.01357 2.44656 D1 0.68047 -0.01108 0.00000 -0.02682 -0.02696 0.65351 D2 -2.52062 0.00149 0.00000 0.02304 0.02225 -2.49837 D3 -0.66486 0.01138 0.00000 0.02825 0.02844 -0.63642 D4 2.55481 -0.00033 0.00000 -0.01917 -0.01861 2.53619 D5 -0.00993 -0.00055 0.00000 -0.00415 -0.00461 -0.01454 D6 2.61750 -0.00450 0.00000 0.02455 0.02604 2.64354 D7 -1.94215 0.00300 0.00000 0.02944 0.03046 -1.91168 D8 -2.60437 0.00496 0.00000 -0.02561 -0.02739 -2.63176 D9 0.02307 0.00101 0.00000 0.00308 0.00325 0.02632 D10 1.74660 0.00851 0.00000 0.00798 0.00768 1.75428 D11 1.94813 -0.00280 0.00000 -0.02992 -0.03136 1.91677 D12 -1.70762 -0.00674 0.00000 -0.00123 -0.00071 -1.70833 D13 0.01592 0.00075 0.00000 0.00367 0.00371 0.01963 D14 -2.01562 -0.01609 0.00000 -0.10326 -0.10172 -2.11734 D15 1.03318 -0.00201 0.00000 -0.04713 -0.04590 0.98728 D16 0.39002 -0.00853 0.00000 -0.01842 -0.01865 0.37137 D17 -2.84436 0.00556 0.00000 0.03771 0.03717 -2.80719 D18 2.18595 -0.00174 0.00000 0.00868 0.00822 2.19417 D19 -1.04843 0.01235 0.00000 0.06481 0.06404 -0.98439 D20 0.87976 0.01958 0.00000 0.08673 0.08597 0.96573 D21 -1.08879 0.00798 0.00000 0.03982 0.03940 -1.04940 D22 -3.00931 0.00001 0.00000 0.00697 0.00657 -3.00275 D23 -1.14508 0.01251 0.00000 0.03735 0.03726 -1.10783 D24 -3.11364 0.00091 0.00000 -0.00955 -0.00931 -3.12295 D25 1.24903 -0.00706 0.00000 -0.04241 -0.04215 1.20689 D26 -2.97757 0.00125 0.00000 0.01144 0.01132 -2.96625 D27 1.33706 -0.01035 0.00000 -0.03546 -0.03525 1.30181 D28 -0.58346 -0.01832 0.00000 -0.06831 -0.06808 -0.65154 D29 -0.42957 0.00741 0.00000 0.01435 0.01438 -0.41519 D30 2.78348 -0.00775 0.00000 -0.04501 -0.04463 2.73885 D31 2.02718 0.01620 0.00000 0.10466 0.10276 2.12994 D32 -1.04295 0.00105 0.00000 0.04530 0.04375 -0.99920 D33 -2.30714 0.00684 0.00000 0.00765 0.00789 -2.29925 D34 0.90591 -0.00832 0.00000 -0.05171 -0.05112 0.85479 D35 1.08404 -0.01345 0.00000 -0.03916 -0.03887 1.04517 D36 3.08212 -0.00220 0.00000 0.00185 0.00172 3.08384 D37 -1.25723 0.00471 0.00000 0.02672 0.02662 -1.23060 D38 -0.96969 -0.01862 0.00000 -0.07703 -0.07666 -1.04635 D39 1.02839 -0.00737 0.00000 -0.03602 -0.03607 0.99232 D40 2.97224 -0.00046 0.00000 -0.01115 -0.01117 2.96107 D41 2.92535 -0.00228 0.00000 -0.01536 -0.01506 2.91028 D42 -1.35976 0.00897 0.00000 0.02566 0.02552 -1.33424 D43 0.58408 0.01588 0.00000 0.05052 0.05043 0.63451 D44 1.93577 -0.01009 0.00000 -0.03392 -0.03416 1.90161 D45 -1.28424 0.00597 0.00000 0.03035 0.03044 -1.25380 D46 -1.83509 0.00751 0.00000 0.03353 0.03376 -1.80133 D47 1.40841 -0.00719 0.00000 -0.02680 -0.02703 1.38138 D48 0.30692 0.00653 0.00000 0.00381 0.00422 0.31113 D49 -0.53318 -0.00783 0.00000 -0.02636 -0.02673 -0.55990 D50 -1.16672 0.00381 0.00000 0.01280 0.01135 -1.15536 D51 1.94288 0.00001 0.00000 -0.01415 -0.01540 1.92748 D52 -3.06223 0.00216 0.00000 0.01793 0.01800 -3.04422 D53 0.04737 -0.00165 0.00000 -0.00902 -0.00875 0.03862 D54 0.74592 -0.00527 0.00000 -0.07932 -0.07890 0.66702 D55 -2.42767 -0.00907 0.00000 -0.10627 -0.10566 -2.53333 D56 -1.08130 -0.00449 0.00000 -0.01618 -0.01524 -1.09655 D57 -3.11367 -0.00190 0.00000 -0.00344 -0.00258 -3.11625 D58 1.20839 0.00020 0.00000 -0.00650 -0.00535 1.20304 D59 -2.99879 0.00254 0.00000 0.06891 0.06829 -2.93049 D60 1.25204 0.00513 0.00000 0.08165 0.08095 1.33299 D61 -0.70909 0.00723 0.00000 0.07859 0.07818 -0.63091 D62 0.79613 -0.00579 0.00000 -0.03043 -0.03047 0.76566 D63 -1.23623 -0.00320 0.00000 -0.01769 -0.01781 -1.25404 D64 3.08583 -0.00110 0.00000 -0.02074 -0.02058 3.06525 D65 0.00761 0.00011 0.00000 0.00184 0.00189 0.00950 D66 3.09817 -0.00412 0.00000 -0.02902 -0.02847 3.06970 D67 -3.10035 0.00398 0.00000 0.02978 0.02933 -3.07102 D68 -0.00979 -0.00025 0.00000 -0.00108 -0.00103 -0.01082 D69 1.29394 -0.00799 0.00000 -0.02494 -0.02336 1.27058 D70 3.07219 -0.00155 0.00000 -0.01810 -0.01816 3.05402 D71 -0.76427 0.00545 0.00000 0.07703 0.07657 -0.68770 D72 -1.79911 -0.00378 0.00000 0.00499 0.00640 -1.79271 D73 -0.02087 0.00266 0.00000 0.01182 0.01160 -0.00927 D74 2.42586 0.00966 0.00000 0.10696 0.10634 2.53220 D75 -1.34018 0.00376 0.00000 0.02171 0.02044 -1.31974 D76 0.96915 0.00852 0.00000 0.03569 0.03463 1.00378 D77 2.97887 0.00586 0.00000 0.01880 0.01781 2.99669 D78 0.72487 -0.00774 0.00000 -0.07495 -0.07446 0.65041 D79 3.03421 -0.00298 0.00000 -0.06097 -0.06028 2.97393 D80 -1.23925 -0.00564 0.00000 -0.07786 -0.07710 -1.31635 D81 -3.09924 0.00014 0.00000 0.02277 0.02258 -3.07666 D82 -0.78991 0.00490 0.00000 0.03675 0.03677 -0.75314 D83 1.21982 0.00224 0.00000 0.01986 0.01995 1.23977 D84 0.89216 -0.00408 0.00000 0.02869 0.02920 0.92136 D85 2.90475 -0.00649 0.00000 0.00708 0.00730 2.91205 D86 -1.18238 -0.00976 0.00000 -0.00570 -0.00572 -1.18811 D87 -0.00358 0.00020 0.00000 -0.00265 -0.00278 -0.00636 D88 -2.09142 -0.00081 0.00000 -0.01433 -0.01496 -2.10638 D89 1.98568 0.00106 0.00000 -0.00202 -0.00239 1.98328 D90 2.05728 0.00051 0.00000 0.00511 0.00560 2.06287 D91 -0.03056 -0.00050 0.00000 -0.00657 -0.00658 -0.03715 D92 -2.23665 0.00137 0.00000 0.00574 0.00598 -2.23067 D93 -1.99786 -0.00095 0.00000 -0.00314 -0.00290 -2.00076 D94 2.19748 -0.00196 0.00000 -0.01483 -0.01508 2.18240 D95 -0.00861 -0.00009 0.00000 -0.00252 -0.00251 -0.01112 D96 -0.62479 0.00315 0.00000 -0.01472 -0.01506 -0.63985 D97 1.46889 0.00912 0.00000 0.02405 0.02415 1.49305 D98 -2.62760 0.00558 0.00000 0.00858 0.00839 -2.61922 Item Value Threshold Converged? Maximum Force 0.054675 0.000450 NO RMS Force 0.008894 0.000300 NO Maximum Displacement 0.082284 0.001800 NO RMS Displacement 0.022612 0.001200 NO Predicted change in Energy=-3.366695D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.254766 0.108792 0.049434 2 6 0 0.386055 0.779328 -1.123288 3 1 0 0.125453 1.215412 -2.061564 4 6 0 0.429987 -0.638986 -1.133349 5 1 0 0.185939 -1.095762 -2.065046 6 6 0 1.429045 -0.999624 -0.085949 7 6 0 1.394219 1.184569 -0.091244 8 8 0 1.627031 -1.971655 0.574145 9 8 0 1.574855 2.182707 0.531248 10 6 0 -1.451939 -1.373155 0.157220 11 6 0 -2.437754 -0.791863 -0.607215 12 6 0 -2.433082 0.642769 -0.602942 13 6 0 -1.431020 1.200075 0.159506 14 1 0 -1.408176 -2.449706 0.069027 15 1 0 -3.103632 -1.391331 -1.192278 16 1 0 -3.086461 1.253517 -1.189566 17 1 0 -1.384786 2.278722 0.086077 18 6 0 -0.913248 -0.928686 1.503478 19 1 0 -0.023685 -1.537821 1.608608 20 1 0 -1.639970 -1.206950 2.254282 21 6 0 -0.905024 0.741482 1.507683 22 1 0 -0.021835 1.351039 1.647728 23 1 0 -1.636294 1.028045 2.250801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.305857 0.000000 3 H 3.196075 1.066979 0.000000 4 C 2.299558 1.419030 2.095976 0.000000 5 H 3.194061 2.107823 2.311968 1.065956 0.000000 6 C 1.388787 2.308369 3.241726 1.491718 2.339099 7 C 1.384785 1.498576 2.343690 2.311078 3.248961 8 O 2.235538 3.462543 4.399897 2.474764 3.131975 9 O 2.235073 2.473906 3.123956 3.470384 4.406608 10 C 3.993426 3.106623 3.756574 2.397127 2.774538 11 C 4.823081 3.272440 3.565713 2.919611 3.016851 12 C 4.763050 2.870007 3.000266 3.181414 3.466917 13 C 3.845522 2.263703 2.712193 2.918385 3.582465 14 H 4.468046 3.881692 4.508272 2.846622 2.988082 15 H 5.701285 4.110284 4.240018 3.613303 3.416191 16 H 5.601271 3.505370 3.328397 3.993763 4.122400 17 H 4.237485 2.616605 2.832633 3.646015 4.299029 18 C 3.636883 3.391960 4.287840 2.973392 3.737712 19 H 3.214607 3.605595 4.590500 2.920967 3.706089 20 H 4.664922 4.411128 5.254624 4.010405 4.690725 21 C 3.537098 2.930926 3.745132 3.265425 4.162939 22 H 3.046414 2.858629 3.714692 3.449455 4.451371 23 H 4.564142 3.941602 4.662118 4.301277 5.143697 6 7 8 9 10 6 C 0.000000 7 C 2.184477 0.000000 8 O 1.191540 3.233990 0.000000 9 O 3.244907 1.190128 4.154911 0.000000 10 C 2.915258 3.834619 3.164188 4.684606 0.000000 11 C 3.907303 4.342410 4.394314 5.123006 1.376260 12 C 4.228565 3.899181 4.970439 4.440873 2.367370 13 C 3.616476 2.836387 4.425321 3.184187 2.573316 14 H 3.190075 4.592064 3.113865 5.529138 1.081043 15 H 4.682153 5.298887 5.082932 6.134536 2.132971 16 H 5.165696 4.613845 5.977409 5.054945 3.374153 17 H 4.323747 2.991903 5.232108 2.994473 3.653188 18 C 2.831545 3.511892 2.899044 4.100811 1.516625 19 H 2.295997 3.508754 1.995792 4.190270 2.042927 20 H 3.865038 4.519641 3.752456 4.979329 2.112024 21 C 3.319487 2.835386 3.826736 3.029910 2.567987 22 H 3.261336 2.248765 3.861559 2.118400 3.418779 23 H 4.355243 3.833234 4.739056 3.821202 3.191054 11 12 13 14 15 11 C 0.000000 12 C 1.434646 0.000000 13 C 2.359913 1.376969 0.000000 14 H 2.065375 3.326466 3.650973 0.000000 15 H 1.070072 2.221378 3.367541 2.363391 0.000000 16 H 2.223406 1.069601 2.136197 4.256120 2.644906 17 H 3.319320 2.061556 1.082132 4.728516 4.249460 18 C 2.607271 3.035848 2.570208 2.148512 3.504129 19 H 3.360662 3.930791 3.402434 2.262445 4.165632 20 H 2.999486 3.494884 3.197736 2.524581 3.749010 21 C 3.028729 2.607574 1.518078 3.536463 4.083204 22 H 3.938713 3.373614 2.055091 4.342799 5.008363 23 H 3.481760 2.987835 2.108375 4.111803 4.456597 16 17 18 19 20 16 H 0.000000 17 H 2.360934 0.000000 18 C 4.091131 3.538197 0.000000 19 H 5.000194 4.328590 1.083245 0.000000 20 H 4.472843 4.112923 1.081324 1.771651 0.000000 21 C 3.506566 2.148078 1.670193 2.445847 2.212225 22 H 4.177521 2.270899 2.452055 2.889126 3.087001 23 H 3.740314 2.512663 2.215870 3.097835 2.235000 21 22 23 21 C 0.000000 22 H 1.082218 0.000000 23 H 1.081248 1.753425 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.289742 0.163078 -0.129719 2 6 0 -0.473292 -0.775778 -1.195570 3 1 0 -0.233661 -1.285576 -2.101731 4 6 0 -0.351178 0.635883 -1.272695 5 1 0 -0.024091 1.014131 -2.214080 6 6 0 -1.336297 1.161118 -0.283305 7 6 0 -1.556233 -1.010106 -0.186581 8 8 0 -1.441851 2.181441 0.322968 9 8 0 -1.873020 -1.948291 0.473616 10 6 0 1.558680 1.213129 0.056008 11 6 0 2.495332 0.484745 -0.641296 12 6 0 2.323267 -0.937816 -0.571117 13 6 0 1.237791 -1.337280 0.176020 14 1 0 1.643760 2.281770 -0.083352 15 1 0 3.246015 0.973571 -1.226598 16 1 0 2.920482 -1.648300 -1.102712 17 1 0 1.068614 -2.405803 0.150597 18 6 0 0.926512 0.901791 1.398983 19 1 0 0.110996 1.613556 1.440716 20 1 0 1.654852 1.132206 2.164289 21 6 0 0.723460 -0.754043 1.479806 22 1 0 -0.229017 -1.250327 1.612791 23 1 0 1.390713 -1.084906 2.263642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2626540 0.8595535 0.6926191 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.3434136556 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.27D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.002138 -0.004840 -0.001476 Ang= -0.63 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.518187755 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.012800861 0.001243057 0.026311478 2 6 -0.013904298 -0.062394902 0.011652469 3 1 -0.001011001 0.023841246 0.012547841 4 6 -0.010101727 0.048842696 0.010702294 5 1 0.000568681 -0.022517301 0.012026265 6 6 0.020192079 -0.036270100 -0.029245767 7 6 0.020253918 0.037210274 -0.030152323 8 8 0.000427673 -0.010360877 -0.007280658 9 8 -0.003662909 0.010153962 -0.004392271 10 6 -0.014774143 -0.038247693 -0.011501262 11 6 0.008111867 0.042833600 0.017669913 12 6 0.008102129 -0.044523360 0.018042195 13 6 -0.013864791 0.052550729 -0.011664989 14 1 0.005934987 0.001147382 -0.002508094 15 1 0.003961714 0.002048927 -0.007175015 16 1 0.003385602 -0.002022656 -0.006491276 17 1 0.003903206 -0.000932361 -0.000086507 18 6 -0.001702696 0.037006791 -0.016623895 19 1 -0.001337037 0.020010415 0.019102087 20 1 0.000500879 -0.003031395 -0.000219171 21 6 -0.002700608 -0.038263075 -0.017087368 22 1 0.000710306 -0.019923074 0.016734380 23 1 -0.000192970 0.001597713 -0.000360326 ------------------------------------------------------------------- Cartesian Forces: Max 0.062394902 RMS 0.020566723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025394293 RMS 0.006039396 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 --- -0.06070 0.00484 0.00669 0.00744 0.01103 Eigenvalues --- 0.01465 0.01678 0.01985 0.02195 0.02297 Eigenvalues --- 0.02756 0.02864 0.02990 0.03296 0.03421 Eigenvalues --- 0.03909 0.04143 0.04451 0.04867 0.04954 Eigenvalues --- 0.05176 0.05609 0.06177 0.06334 0.06588 Eigenvalues --- 0.07287 0.07671 0.08075 0.08763 0.09475 Eigenvalues --- 0.10980 0.11283 0.11892 0.14123 0.15159 Eigenvalues --- 0.15927 0.15972 0.17381 0.18845 0.19778 Eigenvalues --- 0.21008 0.23492 0.23685 0.25825 0.27416 Eigenvalues --- 0.27593 0.29592 0.30128 0.31466 0.32244 Eigenvalues --- 0.33832 0.35825 0.35825 0.35885 0.35888 Eigenvalues --- 0.36021 0.36052 0.37070 0.37076 0.53314 Eigenvalues --- 0.53763 1.01816 1.033931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 R12 R13 1 0.52657 0.46403 0.18621 -0.17088 -0.13926 D55 D74 R4 D59 D84 1 -0.13767 0.12933 -0.12890 0.12666 0.12541 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09886 0.01492 -0.01421 -0.06070 2 R2 0.09428 0.01201 0.00040 0.00484 3 R3 -0.00772 -0.00408 0.00018 0.00669 4 R4 -0.07350 -0.12890 0.01479 0.00744 5 R5 -0.01010 -0.00069 0.00011 0.01103 6 R6 -0.06179 0.46403 -0.01102 0.01465 7 R7 -0.00829 -0.00519 -0.01456 0.01678 8 R8 -0.01298 -0.00611 -0.00455 0.01985 9 R9 -0.05471 0.52657 0.01719 0.02195 10 R10 -0.00976 -0.00045 -0.00296 0.02297 11 R11 -0.00638 -0.00256 -0.00099 0.02756 12 R12 0.08684 -0.17088 0.01803 0.02864 13 R13 0.08985 -0.13926 0.00605 0.02990 14 R14 -0.04383 -0.09998 -0.02447 0.03296 15 R15 0.00070 -0.00369 -0.00878 0.03421 16 R16 -0.02230 -0.00511 0.00442 0.03909 17 R17 -0.42449 0.18621 0.00146 0.04143 18 R18 -0.00066 0.00275 0.00511 0.04451 19 R19 -0.04354 -0.09662 0.00216 0.04867 20 R20 -0.00092 0.00271 0.03375 0.04954 21 R21 0.00130 -0.00462 -0.01894 0.05176 22 R22 -0.01913 -0.00498 0.02583 0.05609 23 R23 0.00497 -0.00149 -0.00047 0.06177 24 R24 -0.00005 -0.00026 -0.00128 0.06334 25 R25 -0.29373 0.02818 0.01394 0.06588 26 R26 0.00153 0.00012 -0.00259 0.07287 27 R27 -0.00009 0.00041 0.00106 0.07671 28 A1 0.09567 -0.06358 -0.00632 0.08075 29 A2 0.07610 0.02557 0.00080 0.08763 30 A3 -0.13360 0.04208 -0.01161 0.09475 31 A4 -0.07378 -0.04879 -0.01516 0.10980 32 A5 0.07165 0.00803 -0.00104 0.11283 33 A6 0.03975 -0.00302 0.00561 0.11892 34 A7 0.03129 -0.06428 0.00296 0.14123 35 A8 0.07905 0.02675 -0.01979 0.15159 36 A9 0.06952 0.00992 0.00003 0.15927 37 A10 -0.01274 0.00272 0.00044 0.15972 38 A11 -0.12780 0.03850 0.00383 0.17381 39 A12 -0.06470 -0.05651 0.00821 0.18845 40 A13 0.03876 -0.06979 0.00032 0.19778 41 A14 -0.06622 -0.00714 -0.00320 0.21008 42 A15 0.04643 -0.01021 -0.02410 0.23492 43 A16 0.02148 0.01742 -0.00004 0.23685 44 A17 -0.06729 -0.00636 -0.00948 0.25825 45 A18 0.05366 -0.00958 0.00250 0.27416 46 A19 0.01845 0.01610 0.00579 0.27593 47 A20 -0.04370 0.07725 0.00004 0.29592 48 A21 -0.01968 0.05802 -0.00500 0.30128 49 A22 -0.01062 -0.04060 -0.00977 0.31466 50 A23 -0.01997 -0.01172 -0.00005 0.32244 51 A24 -0.03467 -0.07182 0.00041 0.33832 52 A25 0.10488 0.01408 0.00001 0.35825 53 A26 -0.13540 0.04620 0.00011 0.35825 54 A27 0.06242 0.00742 -0.00054 0.35885 55 A28 0.10132 0.00306 -0.00156 0.35888 56 A29 -0.03519 0.00142 0.00001 0.36021 57 A30 -0.06875 -0.00525 0.00085 0.36052 58 A31 0.09791 0.00244 0.00001 0.37070 59 A32 -0.06760 -0.00635 -0.00016 0.37076 60 A33 -0.03432 0.00274 0.01206 0.53314 61 A34 -0.01140 -0.02890 0.00645 0.53763 62 A35 0.01330 -0.03615 -0.00093 1.01816 63 A36 -0.03427 -0.05970 -0.00047 1.03393 64 A37 0.10150 0.01541 0.000001000.00000 65 A38 -0.13768 0.04377 0.000001000.00000 66 A39 0.06539 0.00903 0.000001000.00000 67 A40 -0.05137 -0.01553 0.000001000.00000 68 A41 -0.00294 -0.01985 0.000001000.00000 69 A42 0.05683 0.01801 0.000001000.00000 70 A43 0.00798 0.02083 0.000001000.00000 71 A44 0.02780 -0.00971 0.000001000.00000 72 A45 -0.03821 0.00277 0.000001000.00000 73 A46 0.04415 0.07310 0.000001000.00000 74 A47 0.05908 0.01584 0.000001000.00000 75 A48 -0.04911 -0.01957 0.000001000.00000 76 A49 -0.00466 -0.01482 0.000001000.00000 77 A50 0.02809 0.00652 0.000001000.00000 78 A51 -0.03752 0.00169 0.000001000.00000 79 A52 0.00249 0.00644 0.000001000.00000 80 A53 0.00594 0.08066 0.000001000.00000 81 D1 -0.12627 0.06243 0.000001000.00000 82 D2 0.01420 0.06787 0.000001000.00000 83 D3 0.13111 -0.06081 0.000001000.00000 84 D4 -0.00479 -0.06588 0.000001000.00000 85 D5 -0.00864 -0.00656 0.000001000.00000 86 D6 -0.02164 0.11891 0.000001000.00000 87 D7 0.03981 0.04718 0.000001000.00000 88 D8 0.02281 -0.12233 0.000001000.00000 89 D9 0.00981 0.00313 0.000001000.00000 90 D10 0.07126 -0.06860 0.000001000.00000 91 D11 -0.04171 -0.05493 0.000001000.00000 92 D12 -0.05471 0.07054 0.000001000.00000 93 D13 0.00673 -0.00119 0.000001000.00000 94 D14 -0.16915 -0.08438 0.000001000.00000 95 D15 -0.00663 -0.07911 0.000001000.00000 96 D16 -0.09496 0.04927 0.000001000.00000 97 D17 0.06755 0.05454 0.000001000.00000 98 D18 -0.03175 0.02837 0.000001000.00000 99 D19 0.13076 0.03364 0.000001000.00000 100 D20 0.17562 -0.00158 0.000001000.00000 101 D21 0.06861 -0.00138 0.000001000.00000 102 D22 0.00458 0.00903 0.000001000.00000 103 D23 0.10494 -0.00993 0.000001000.00000 104 D24 -0.00207 -0.00973 0.000001000.00000 105 D25 -0.06609 0.00068 0.000001000.00000 106 D26 0.01576 -0.00112 0.000001000.00000 107 D27 -0.09125 -0.00092 0.000001000.00000 108 D28 -0.15528 0.00949 0.000001000.00000 109 D29 0.08218 -0.05442 0.000001000.00000 110 D30 -0.08785 -0.06072 0.000001000.00000 111 D31 0.16768 0.09322 0.000001000.00000 112 D32 -0.00235 0.08692 0.000001000.00000 113 D33 0.07234 -0.03768 0.000001000.00000 114 D34 -0.09769 -0.04399 0.000001000.00000 115 D35 -0.11135 0.01129 0.000001000.00000 116 D36 -0.00886 0.00959 0.000001000.00000 117 D37 0.04187 -0.00685 0.000001000.00000 118 D38 -0.16616 0.00502 0.000001000.00000 119 D39 -0.06367 0.00332 0.000001000.00000 120 D40 -0.01294 -0.01312 0.000001000.00000 121 D41 -0.02758 -0.00048 0.000001000.00000 122 D42 0.07491 -0.00217 0.000001000.00000 123 D43 0.12564 -0.01861 0.000001000.00000 124 D44 -0.10688 0.01442 0.000001000.00000 125 D45 0.08111 0.02147 0.000001000.00000 126 D46 0.09314 -0.00092 0.000001000.00000 127 D47 -0.08556 -0.00693 0.000001000.00000 128 D48 0.02621 -0.07069 0.000001000.00000 129 D49 -0.05136 0.02647 0.000001000.00000 130 D50 0.02653 -0.00949 0.000001000.00000 131 D51 -0.02278 -0.02358 0.000001000.00000 132 D52 0.02433 0.02041 0.000001000.00000 133 D53 -0.02498 0.00633 0.000001000.00000 134 D54 -0.07518 -0.12359 0.000001000.00000 135 D55 -0.12450 -0.13767 0.000001000.00000 136 D56 -0.03279 0.02675 0.000001000.00000 137 D57 -0.01710 0.01833 0.000001000.00000 138 D58 0.00134 0.01593 0.000001000.00000 139 D59 0.05544 0.12666 0.000001000.00000 140 D60 0.07112 0.11825 0.000001000.00000 141 D61 0.08956 0.11585 0.000001000.00000 142 D62 -0.05508 -0.01474 0.000001000.00000 143 D63 -0.03940 -0.02315 0.000001000.00000 144 D64 -0.02096 -0.02555 0.000001000.00000 145 D65 0.00468 0.00190 0.000001000.00000 146 D66 -0.05215 -0.01424 0.000001000.00000 147 D67 0.05437 0.01627 0.000001000.00000 148 D68 -0.00247 0.00013 0.000001000.00000 149 D69 -0.06218 0.02708 0.000001000.00000 150 D70 -0.02256 -0.02319 0.000001000.00000 151 D71 0.07018 0.11334 0.000001000.00000 152 D72 -0.00549 0.04307 0.000001000.00000 153 D73 0.03414 -0.00720 0.000001000.00000 154 D74 0.12688 0.12933 0.000001000.00000 155 D75 0.03378 -0.02495 0.000001000.00000 156 D76 0.07231 -0.01999 0.000001000.00000 157 D77 0.05143 -0.02735 0.000001000.00000 158 D78 -0.08567 -0.09774 0.000001000.00000 159 D79 -0.04714 -0.09278 0.000001000.00000 160 D80 -0.06802 -0.10013 0.000001000.00000 161 D81 0.01726 0.03675 0.000001000.00000 162 D82 0.05580 0.04171 0.000001000.00000 163 D83 0.03491 0.03436 0.000001000.00000 164 D84 0.00561 0.12541 0.000001000.00000 165 D85 -0.01986 0.10354 0.000001000.00000 166 D86 -0.04366 0.12126 0.000001000.00000 167 D87 -0.00259 -0.00926 0.000001000.00000 168 D88 -0.01157 -0.00170 0.000001000.00000 169 D89 0.00061 -0.01836 0.000001000.00000 170 D90 -0.00155 -0.02122 0.000001000.00000 171 D91 -0.01053 -0.01366 0.000001000.00000 172 D92 0.00165 -0.03032 0.000001000.00000 173 D93 -0.00628 0.00414 0.000001000.00000 174 D94 -0.01527 0.01170 0.000001000.00000 175 D95 -0.00308 -0.00496 0.000001000.00000 176 D96 -0.00059 -0.07833 0.000001000.00000 177 D97 0.05527 -0.07023 0.000001000.00000 178 D98 0.02631 -0.05519 0.000001000.00000 RFO step: Lambda0=3.162119809D-03 Lambda=-5.50514814D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.02633433 RMS(Int)= 0.00158873 Iteration 2 RMS(Cart)= 0.00145920 RMS(Int)= 0.00088642 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00088642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62443 0.00972 0.00000 0.01846 0.01827 2.64270 R2 2.61686 0.00897 0.00000 0.01468 0.01425 2.63111 R3 2.01630 -0.00104 0.00000 -0.00178 -0.00178 2.01452 R4 2.68158 -0.00673 0.00000 -0.05892 -0.05900 2.62258 R5 2.83190 0.00018 0.00000 0.00382 0.00401 2.83590 R6 4.27778 -0.00746 0.00000 0.05592 0.05668 4.33446 R7 2.01437 -0.00099 0.00000 -0.00171 -0.00171 2.01266 R8 2.81894 0.00046 0.00000 0.00415 0.00431 2.82325 R9 4.52991 -0.00901 0.00000 0.05810 0.05808 4.58800 R10 2.25168 -0.00086 0.00000 -0.00210 -0.00219 2.24949 R11 2.24902 -0.00097 0.00000 -0.00172 -0.00159 2.24742 R12 3.77150 0.01256 0.00000 0.05687 0.05648 3.82798 R13 4.00320 0.01154 0.00000 0.05302 0.05220 4.05540 R14 2.60076 -0.00619 0.00000 -0.02044 -0.02057 2.58018 R15 2.04287 -0.00070 0.00000 -0.00594 -0.00594 2.03693 R16 2.86601 -0.00046 0.00000 0.00487 0.00496 2.87096 R17 2.71109 -0.02539 0.00000 -0.03242 -0.03212 2.67897 R18 2.02214 0.00031 0.00000 0.00237 0.00237 2.02451 R19 2.60209 -0.00626 0.00000 -0.02063 -0.02022 2.58187 R20 2.02125 0.00034 0.00000 0.00261 0.00261 2.02386 R21 2.04493 -0.00076 0.00000 -0.00653 -0.00653 2.03841 R22 2.86875 -0.00038 0.00000 0.00509 0.00566 2.87441 R23 2.04704 0.00019 0.00000 -0.00152 -0.00173 2.04530 R24 2.04341 0.00029 0.00000 0.00140 0.00140 2.04481 R25 3.15621 -0.02500 0.00000 -0.11402 -0.11384 3.04237 R26 2.04510 0.00049 0.00000 -0.00111 -0.00169 2.04341 R27 2.04326 0.00031 0.00000 0.00171 0.00171 2.04497 A1 1.81382 0.00614 0.00000 0.02208 0.02217 1.83599 A2 1.99306 0.00722 0.00000 0.06997 0.07164 2.06470 A3 2.29082 -0.01197 0.00000 -0.06219 -0.06529 2.22554 A4 1.79908 -0.00664 0.00000 -0.06954 -0.07221 1.72687 A5 1.82796 0.00571 0.00000 0.02218 0.02219 1.85014 A6 1.78712 0.00395 0.00000 0.03166 0.03176 1.81888 A7 1.67045 0.00296 0.00000 0.00413 0.00276 1.67322 A8 2.01242 0.00732 0.00000 0.06773 0.06847 2.08089 A9 1.83112 0.00571 0.00000 0.02123 0.02114 1.85226 A10 1.85250 -0.00062 0.00000 0.00496 0.00490 1.85740 A11 2.29621 -0.01171 0.00000 -0.06000 -0.06208 2.23413 A12 1.73107 -0.00573 0.00000 -0.06692 -0.06798 1.66309 A13 1.64459 0.00388 0.00000 0.01429 0.01370 1.65829 A14 1.84803 -0.00495 0.00000 -0.00876 -0.00974 1.83829 A15 2.09242 0.00339 0.00000 0.00466 0.00412 2.09655 A16 2.34267 0.00166 0.00000 0.00478 0.00444 2.34711 A17 1.85246 -0.00465 0.00000 -0.00866 -0.00964 1.84282 A18 2.09911 0.00369 0.00000 0.00770 0.00728 2.10639 A19 2.33106 0.00127 0.00000 0.00294 0.00257 2.33364 A20 1.54318 -0.00596 0.00000 -0.01438 -0.01500 1.52817 A21 1.40200 -0.00292 0.00000 -0.00183 -0.00291 1.39909 A22 1.70515 0.00029 0.00000 -0.02412 -0.02665 1.67850 A23 1.80215 -0.00139 0.00000 -0.01252 -0.01185 1.79029 A24 1.68031 -0.00280 0.00000 -0.03519 -0.03587 1.64444 A25 1.98701 0.00749 0.00000 0.04802 0.04811 2.03512 A26 2.24425 -0.01130 0.00000 -0.04790 -0.04988 2.19437 A27 1.92824 0.00563 0.00000 0.03755 0.03720 1.96545 A28 2.00246 0.00706 0.00000 0.03592 0.03659 2.03905 A29 2.10925 -0.00130 0.00000 -0.00572 -0.00637 2.10288 A30 2.16985 -0.00594 0.00000 -0.03224 -0.03283 2.13702 A31 1.99188 0.00714 0.00000 0.03742 0.03862 2.03050 A32 2.17411 -0.00600 0.00000 -0.03341 -0.03427 2.13984 A33 2.11428 -0.00140 0.00000 -0.00695 -0.00795 2.10633 A34 1.76720 -0.00058 0.00000 -0.03035 -0.03342 1.73378 A35 1.68356 0.00228 0.00000 0.00649 0.00698 1.69053 A36 1.74059 -0.00314 0.00000 -0.03449 -0.03594 1.70466 A37 1.97899 0.00736 0.00000 0.05053 0.05071 2.02969 A38 2.24162 -0.01121 0.00000 -0.05078 -0.05331 2.18831 A39 1.92471 0.00565 0.00000 0.03933 0.03956 1.96427 A40 1.78548 -0.00291 0.00000 -0.00440 -0.00449 1.78098 A41 1.87781 -0.00063 0.00000 -0.01386 -0.01434 1.86347 A42 1.87239 0.00522 0.00000 0.04116 0.04160 1.91399 A43 1.91751 -0.00088 0.00000 -0.01364 -0.01380 1.90371 A44 2.16280 0.00127 0.00000 -0.00964 -0.00997 2.15283 A45 1.83267 -0.00201 0.00000 0.00048 0.00037 1.83304 A46 2.42059 0.00253 0.00000 0.01321 0.01304 2.43363 A47 1.87354 0.00514 0.00000 0.04482 0.04540 1.91894 A48 1.80035 -0.00236 0.00000 -0.00424 -0.00424 1.79610 A49 1.87126 -0.00083 0.00000 -0.01499 -0.01536 1.85590 A50 2.17436 0.00078 0.00000 -0.01283 -0.01350 2.16086 A51 1.83737 -0.00190 0.00000 -0.00110 -0.00127 1.83610 A52 1.88991 -0.00092 0.00000 -0.01247 -0.01257 1.87734 A53 2.44656 -0.00179 0.00000 -0.01236 -0.01278 2.43378 D1 0.65351 -0.01010 0.00000 -0.06090 -0.06144 0.59208 D2 -2.49837 -0.00098 0.00000 -0.00408 -0.00510 -2.50347 D3 -0.63642 0.01022 0.00000 0.06142 0.06202 -0.57440 D4 2.53619 0.00156 0.00000 0.00587 0.00667 2.54287 D5 -0.01454 -0.00055 0.00000 -0.00450 -0.00509 -0.01963 D6 2.64354 -0.00264 0.00000 0.01709 0.01882 2.66237 D7 -1.91168 0.00329 0.00000 0.04132 0.04269 -1.86899 D8 -2.63176 0.00271 0.00000 -0.01974 -0.02191 -2.65367 D9 0.02632 0.00062 0.00000 0.00185 0.00200 0.02832 D10 1.75428 0.00655 0.00000 0.02608 0.02586 1.78014 D11 1.91677 -0.00316 0.00000 -0.03965 -0.04147 1.87531 D12 -1.70833 -0.00526 0.00000 -0.01806 -0.01755 -1.72589 D13 0.01963 0.00067 0.00000 0.00617 0.00631 0.02594 D14 -2.11734 -0.01313 0.00000 -0.12413 -0.12183 -2.23918 D15 0.98728 -0.00278 0.00000 -0.05785 -0.05592 0.93135 D16 0.37137 -0.00692 0.00000 -0.03822 -0.03882 0.33255 D17 -2.80719 0.00343 0.00000 0.02806 0.02709 -2.78010 D18 2.19417 -0.00093 0.00000 -0.00002 -0.00048 2.19369 D19 -0.98439 0.00942 0.00000 0.06626 0.06543 -0.91897 D20 0.96573 0.01484 0.00000 0.09605 0.09485 1.06058 D21 -1.04940 0.00666 0.00000 0.04825 0.04770 -1.00170 D22 -3.00275 0.00090 0.00000 0.01273 0.01234 -2.99040 D23 -1.10783 0.00792 0.00000 0.03360 0.03321 -1.07462 D24 -3.12295 -0.00025 0.00000 -0.01421 -0.01395 -3.13690 D25 1.20689 -0.00601 0.00000 -0.04972 -0.04930 1.15758 D26 -2.96625 0.00057 0.00000 0.00415 0.00357 -2.96268 D27 1.30181 -0.00761 0.00000 -0.04365 -0.04358 1.25823 D28 -0.65154 -0.01337 0.00000 -0.07917 -0.07894 -0.73048 D29 -0.41519 0.00628 0.00000 0.03618 0.03655 -0.37864 D30 2.73885 -0.00476 0.00000 -0.03254 -0.03173 2.70712 D31 2.12994 0.01297 0.00000 0.12197 0.11942 2.24936 D32 -0.99920 0.00193 0.00000 0.05324 0.05114 -0.94806 D33 -2.29925 0.00481 0.00000 0.02316 0.02328 -2.27597 D34 0.85479 -0.00622 0.00000 -0.04556 -0.04500 0.80979 D35 1.04517 -0.00849 0.00000 -0.03747 -0.03707 1.00810 D36 3.08384 -0.00081 0.00000 0.00215 0.00214 3.08598 D37 -1.23060 0.00396 0.00000 0.02823 0.02826 -1.20235 D38 -1.04635 -0.01388 0.00000 -0.08512 -0.08497 -1.13131 D39 0.99232 -0.00620 0.00000 -0.04551 -0.04576 0.94656 D40 2.96107 -0.00143 0.00000 -0.01942 -0.01964 2.94142 D41 2.91028 -0.00132 0.00000 -0.00963 -0.00930 2.90098 D42 -1.33424 0.00636 0.00000 0.02998 0.02991 -1.30434 D43 0.63451 0.01113 0.00000 0.05607 0.05602 0.69053 D44 1.90161 -0.00783 0.00000 -0.05058 -0.05048 1.85112 D45 -1.25380 0.00437 0.00000 0.02558 0.02559 -1.22821 D46 -1.80133 0.00635 0.00000 0.04982 0.05002 -1.75131 D47 1.38138 -0.00502 0.00000 -0.02362 -0.02352 1.35786 D48 0.31113 0.00644 0.00000 0.04275 0.04303 0.35417 D49 -0.55990 -0.00745 0.00000 -0.06352 -0.06373 -0.62363 D50 -1.15536 0.00260 0.00000 0.00857 0.00706 -1.14831 D51 1.92748 -0.00079 0.00000 -0.02915 -0.03053 1.89694 D52 -3.04422 0.00187 0.00000 0.02121 0.02138 -3.02285 D53 0.03862 -0.00152 0.00000 -0.01651 -0.01622 0.02240 D54 0.66702 -0.00474 0.00000 -0.07527 -0.07478 0.59224 D55 -2.53333 -0.00813 0.00000 -0.11299 -0.11237 -2.64569 D56 -1.09655 -0.00295 0.00000 -0.01507 -0.01443 -1.11098 D57 -3.11625 -0.00039 0.00000 0.00770 0.00842 -3.10783 D58 1.20304 -0.00025 0.00000 -0.00580 -0.00478 1.19826 D59 -2.93049 0.00277 0.00000 0.06267 0.06179 -2.86871 D60 1.33299 0.00533 0.00000 0.08544 0.08464 1.41762 D61 -0.63091 0.00547 0.00000 0.07194 0.07145 -0.55947 D62 0.76566 -0.00437 0.00000 -0.03510 -0.03532 0.73035 D63 -1.25404 -0.00181 0.00000 -0.01233 -0.01247 -1.26651 D64 3.06525 -0.00167 0.00000 -0.02583 -0.02566 3.03959 D65 0.00950 0.00011 0.00000 0.00239 0.00254 0.01203 D66 3.06970 -0.00349 0.00000 -0.03867 -0.03778 3.03192 D67 -3.07102 0.00343 0.00000 0.04047 0.03985 -3.03117 D68 -0.01082 -0.00016 0.00000 -0.00059 -0.00047 -0.01129 D69 1.27058 -0.00606 0.00000 -0.02965 -0.02762 1.24296 D70 3.05402 -0.00158 0.00000 -0.02205 -0.02227 3.03175 D71 -0.68770 0.00488 0.00000 0.07397 0.07329 -0.61441 D72 -1.79271 -0.00234 0.00000 0.01132 0.01329 -1.77942 D73 -0.00927 0.00214 0.00000 0.01892 0.01863 0.00936 D74 2.53220 0.00860 0.00000 0.11494 0.11419 2.64639 D75 -1.31974 0.00372 0.00000 0.02927 0.02778 -1.29196 D76 1.00378 0.00630 0.00000 0.03841 0.03718 1.04096 D77 2.99669 0.00390 0.00000 0.01664 0.01547 3.01215 D78 0.65041 -0.00585 0.00000 -0.07124 -0.07060 0.57981 D79 2.97393 -0.00328 0.00000 -0.06210 -0.06120 2.91273 D80 -1.31635 -0.00568 0.00000 -0.08386 -0.08292 -1.39927 D81 -3.07666 0.00113 0.00000 0.02664 0.02641 -3.05025 D82 -0.75314 0.00371 0.00000 0.03579 0.03580 -0.71733 D83 1.23977 0.00131 0.00000 0.01402 0.01409 1.25386 D84 0.92136 -0.00334 0.00000 -0.00625 -0.00594 0.91542 D85 2.91205 -0.00584 0.00000 -0.02962 -0.02963 2.88242 D86 -1.18811 -0.00867 0.00000 -0.05237 -0.05237 -1.24048 D87 -0.00636 0.00011 0.00000 -0.00132 -0.00149 -0.00785 D88 -2.10638 -0.00215 0.00000 -0.02940 -0.02976 -2.13614 D89 1.98328 0.00054 0.00000 0.00077 0.00064 1.98393 D90 2.06287 0.00181 0.00000 0.02404 0.02412 2.08700 D91 -0.03715 -0.00045 0.00000 -0.00404 -0.00415 -0.04129 D92 -2.23067 0.00224 0.00000 0.02613 0.02626 -2.20441 D93 -2.00076 -0.00051 0.00000 -0.00371 -0.00380 -2.00456 D94 2.18240 -0.00277 0.00000 -0.03178 -0.03207 2.15034 D95 -0.01112 -0.00009 0.00000 -0.00162 -0.00166 -0.01278 D96 -0.63985 0.00255 0.00000 0.01491 0.01446 -0.62539 D97 1.49305 0.00808 0.00000 0.06478 0.06460 1.55765 D98 -2.61922 0.00494 0.00000 0.03871 0.03842 -2.58080 Item Value Threshold Converged? Maximum Force 0.025394 0.000450 NO RMS Force 0.006039 0.000300 NO Maximum Displacement 0.117121 0.001800 NO RMS Displacement 0.027032 0.001200 NO Predicted change in Energy=-3.095858D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.255549 0.112815 0.058857 2 6 0 0.380635 0.753110 -1.119352 3 1 0 0.090217 1.254362 -2.014246 4 6 0 0.432562 -0.633693 -1.129251 5 1 0 0.165762 -1.157740 -2.017244 6 6 0 1.449464 -1.018209 -0.104512 7 6 0 1.400448 1.198191 -0.112389 8 8 0 1.639789 -1.988298 0.558594 9 8 0 1.559414 2.199994 0.508515 10 6 0 -1.473108 -1.401119 0.164583 11 6 0 -2.424199 -0.777730 -0.591103 12 6 0 -2.420096 0.639888 -0.582872 13 6 0 -1.451641 1.238904 0.172088 14 1 0 -1.405973 -2.472611 0.068335 15 1 0 -3.074188 -1.346895 -1.224591 16 1 0 -3.058237 1.222498 -1.215596 17 1 0 -1.382115 2.312625 0.095676 18 6 0 -0.920354 -0.897660 1.487121 19 1 0 -0.026177 -1.496776 1.600875 20 1 0 -1.633680 -1.178468 2.250780 21 6 0 -0.913787 0.712265 1.493842 22 1 0 -0.025850 1.309676 1.648552 23 1 0 -1.633990 0.995790 2.250133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.305093 0.000000 3 H 3.207733 1.066036 0.000000 4 C 2.300469 1.387809 2.113094 0.000000 5 H 3.208070 2.122198 2.413286 1.065054 0.000000 6 C 1.398456 2.304314 3.264846 1.493999 2.307792 7 C 1.392324 1.500696 2.310177 2.307945 3.271594 8 O 2.245790 3.451997 4.419901 2.478139 3.081805 9 O 2.245687 2.476478 3.068727 3.461481 4.426748 10 C 4.025675 3.118582 3.773971 2.427864 2.739617 11 C 4.807865 3.238767 3.532282 2.910572 2.980970 12 C 4.748819 2.853897 2.954333 3.171466 3.460571 13 C 3.876101 2.293698 2.675373 2.958094 3.626716 14 H 4.482328 3.873996 4.523942 2.862873 2.923847 15 H 5.673103 4.044366 4.171756 3.579810 3.340862 16 H 5.576016 3.472093 3.248326 3.954564 4.086850 17 H 4.251249 2.648711 2.781988 3.670733 4.347848 18 C 3.625928 3.348330 4.232260 2.957272 3.678024 19 H 3.189808 3.553466 4.544382 2.899817 3.639035 20 H 4.647369 4.375643 5.203934 3.998843 4.631895 21 C 3.530328 2.916501 3.688980 3.241122 4.121902 22 H 3.027274 2.852418 3.665054 3.420966 4.422998 23 H 4.550808 3.933324 4.607025 4.283233 5.107573 6 7 8 9 10 6 C 0.000000 7 C 2.216956 0.000000 8 O 1.190380 3.265152 0.000000 9 O 3.277914 1.189286 4.189362 0.000000 10 C 2.959808 3.884643 3.192202 4.720434 0.000000 11 C 3.911504 4.331438 4.393549 5.093640 1.365375 12 C 4.236934 3.889680 4.969202 4.411525 2.370904 13 C 3.686120 2.866530 4.485661 3.178574 2.640121 14 H 3.209156 4.624224 3.122752 5.551623 1.077899 15 H 4.671835 5.266576 5.080622 6.087228 2.120425 16 H 5.155060 4.593204 5.960571 5.025013 3.361680 17 H 4.376342 3.004648 5.276754 2.972494 3.715497 18 C 2.857247 3.512427 2.933595 4.086854 1.519248 19 H 2.305404 3.497625 2.025681 4.168148 2.041004 20 H 3.883151 4.520953 3.772919 4.964408 2.104181 21 C 3.336800 2.858634 3.832555 3.049743 2.558547 22 H 3.266318 2.268847 3.852141 2.146023 3.412496 23 H 4.371297 3.851012 4.741699 3.831602 3.181285 11 12 13 14 15 11 C 0.000000 12 C 1.417648 0.000000 13 C 2.365406 1.366269 0.000000 14 H 2.084290 3.337689 3.713246 0.000000 15 H 1.071327 2.187910 3.357042 2.392035 0.000000 16 H 2.189271 1.070980 2.122990 4.246444 2.569459 17 H 3.332851 2.082277 1.078679 4.785373 4.242441 18 C 2.568063 2.982977 2.564466 2.174684 3.492019 19 H 3.327508 3.881357 3.399607 2.281397 4.158857 20 H 2.976880 3.457522 3.193398 2.547494 3.765852 21 C 2.974631 2.566505 1.521075 3.523883 4.036998 22 H 3.889138 3.340701 2.053736 4.325219 4.960311 23 H 3.441283 2.961511 2.100149 4.103905 4.431258 16 17 18 19 20 16 H 0.000000 17 H 2.391065 0.000000 18 C 4.046022 3.529203 0.000000 19 H 4.951803 4.314595 1.082327 0.000000 20 H 4.450817 4.110412 1.082064 1.762885 0.000000 21 C 3.492858 2.176086 1.609953 2.383101 2.160110 22 H 4.172087 2.292768 2.387159 2.806857 3.023021 23 H 3.753818 2.537554 2.162549 3.036360 2.174258 21 22 23 21 C 0.000000 22 H 1.081326 0.000000 23 H 1.082153 1.745434 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.293844 0.143698 -0.099362 2 6 0 -0.469143 -0.746714 -1.190732 3 1 0 -0.211340 -1.315780 -2.054523 4 6 0 -0.369427 0.635784 -1.259806 5 1 0 -0.023602 1.087879 -2.160002 6 6 0 -1.365303 1.172927 -0.284233 7 6 0 -1.557798 -1.033995 -0.198568 8 8 0 -1.466409 2.186506 0.331754 9 8 0 -1.841400 -1.984126 0.458106 10 6 0 1.573387 1.250573 0.060055 11 6 0 2.470688 0.495286 -0.638973 12 6 0 2.311984 -0.911860 -0.572038 13 6 0 1.264302 -1.368808 0.176461 14 1 0 1.625944 2.317692 -0.082639 15 1 0 3.195429 0.962300 -1.274890 16 1 0 2.899479 -1.587460 -1.159755 17 1 0 1.080298 -2.431135 0.142545 18 6 0 0.934089 0.869118 1.384406 19 1 0 0.107780 1.565505 1.445159 20 1 0 1.653183 1.105310 2.157699 21 6 0 0.752031 -0.728826 1.457738 22 1 0 -0.199494 -1.219653 1.609251 23 1 0 1.416687 -1.054189 2.247311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592134 0.8626704 0.6892730 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.6565427782 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.07D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002979 -0.002619 -0.004088 Ang= -0.65 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.548614632 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.012152387 0.000511632 0.022047123 2 6 -0.002049063 -0.038273285 0.002365365 3 1 -0.002865161 0.015884174 0.010727966 4 6 -0.000367264 0.029173402 0.002830518 5 1 -0.001876346 -0.015216723 0.010396016 6 6 0.012763489 -0.015192542 -0.018503640 7 6 0.012656938 0.017093936 -0.019819489 8 8 0.002865306 -0.011514608 -0.009790813 9 8 -0.000794438 0.010774938 -0.007066848 10 6 -0.015876259 -0.020500207 -0.004637841 11 6 0.005682498 0.015418823 0.011366383 12 6 0.005983534 -0.016709749 0.011476184 13 6 -0.015559480 0.029912388 -0.003985828 14 1 0.003708528 0.000867268 -0.001772749 15 1 0.003439920 0.001703657 -0.005580554 16 1 0.002760739 -0.001633833 -0.004911930 17 1 0.002538696 -0.000767060 0.000053465 18 6 -0.001895371 0.014115819 -0.015322933 19 1 0.000087572 0.019640465 0.018660136 20 1 0.001199893 -0.004865488 0.000070130 21 6 -0.002975459 -0.014459600 -0.014601119 22 1 0.002137323 -0.019445202 0.015996902 23 1 0.000586793 0.003481796 0.000003557 ------------------------------------------------------------------- Cartesian Forces: Max 0.038273285 RMS 0.012480515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011238598 RMS 0.003724533 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 --- -0.06144 0.00494 0.00656 0.00783 0.01066 Eigenvalues --- 0.01427 0.01595 0.01978 0.02086 0.02294 Eigenvalues --- 0.02661 0.02794 0.02889 0.03249 0.03357 Eigenvalues --- 0.03762 0.04026 0.04515 0.04887 0.04913 Eigenvalues --- 0.05182 0.05736 0.06309 0.06647 0.06843 Eigenvalues --- 0.07329 0.07858 0.08414 0.08731 0.09802 Eigenvalues --- 0.10973 0.11454 0.11795 0.14416 0.15166 Eigenvalues --- 0.15846 0.15924 0.17365 0.19136 0.19787 Eigenvalues --- 0.21089 0.23603 0.23706 0.25811 0.27584 Eigenvalues --- 0.27656 0.29688 0.30112 0.31410 0.32368 Eigenvalues --- 0.33834 0.35825 0.35826 0.35885 0.35888 Eigenvalues --- 0.36021 0.36052 0.37070 0.37076 0.53350 Eigenvalues --- 0.54242 1.01753 1.034701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 R12 D55 1 0.52811 0.46955 0.19179 -0.15863 -0.13797 D74 R4 D8 R13 D59 1 0.13014 -0.13012 -0.12929 -0.12753 0.12648 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08627 0.01418 -0.00330 -0.06144 2 R2 0.08055 0.01118 0.00067 0.00494 3 R3 -0.00581 -0.00455 -0.00245 0.00656 4 R4 -0.06578 -0.13012 0.01304 0.00783 5 R5 -0.00596 -0.00185 0.00059 0.01066 6 R6 -0.09705 0.46955 -0.01198 0.01427 7 R7 -0.00620 -0.00562 -0.01390 0.01595 8 R8 -0.00740 -0.00723 -0.00680 0.01978 9 R9 -0.10233 0.52811 0.01284 0.02086 10 R10 -0.01205 -0.00054 -0.00208 0.02294 11 R11 -0.00758 -0.00248 -0.00123 0.02661 12 R12 0.15724 -0.15863 0.00902 0.02794 13 R13 0.14786 -0.12753 0.00494 0.02889 14 R14 -0.03025 -0.10256 -0.01620 0.03249 15 R15 -0.00073 -0.00372 0.00550 0.03357 16 R16 -0.01613 -0.00461 0.00102 0.03762 17 R17 -0.37774 0.19179 0.00024 0.04026 18 R18 0.00002 0.00288 0.00229 0.04515 19 R19 -0.02870 -0.09863 0.01841 0.04887 20 R20 -0.00011 0.00290 -0.00094 0.04913 21 R21 -0.00043 -0.00476 -0.01518 0.05182 22 R22 -0.01068 -0.00456 -0.01642 0.05736 23 R23 0.00427 -0.00124 0.00150 0.06309 24 R24 0.00026 0.00021 0.00637 0.06647 25 R25 -0.28111 0.03741 0.00787 0.06843 26 R26 -0.00012 0.00023 -0.00154 0.07329 27 R27 0.00029 0.00086 0.00165 0.07858 28 A1 0.09639 -0.06050 0.00379 0.08414 29 A2 0.08500 0.02831 -0.00140 0.08731 30 A3 -0.14778 0.03230 -0.00545 0.09802 31 A4 -0.08184 -0.05413 -0.00895 0.10973 32 A5 0.06700 0.00956 0.00150 0.11454 33 A6 0.04602 -0.00325 0.00299 0.11795 34 A7 0.03602 -0.06289 0.00214 0.14416 35 A8 0.08390 0.02830 -0.00821 0.15166 36 A9 0.06395 0.01092 0.00005 0.15846 37 A10 -0.00711 0.00023 0.00043 0.15924 38 A11 -0.13865 0.02927 0.00151 0.17365 39 A12 -0.06679 -0.06113 0.00187 0.19136 40 A13 0.04947 -0.06758 -0.00046 0.19787 41 A14 -0.05757 -0.00493 0.00020 0.21089 42 A15 0.03548 -0.01057 -0.00800 0.23603 43 A16 0.01504 0.01516 0.00122 0.23706 44 A17 -0.05909 -0.00445 -0.00355 0.25811 45 A18 0.04371 -0.01036 0.00157 0.27584 46 A19 0.01180 0.01467 0.00109 0.27656 47 A20 -0.06206 0.07395 0.00015 0.29688 48 A21 -0.03358 0.05765 -0.00267 0.30112 49 A22 -0.01937 -0.04206 -0.00703 0.31410 50 A23 -0.01194 -0.01296 0.00008 0.32368 51 A24 -0.03084 -0.07084 0.00054 0.33834 52 A25 0.10223 0.01358 0.00000 0.35825 53 A26 -0.14127 0.03920 0.00045 0.35826 54 A27 0.06285 0.00470 -0.00033 0.35885 55 A28 0.09791 0.00487 -0.00093 0.35888 56 A29 -0.03377 0.00139 0.00006 0.36021 57 A30 -0.06782 -0.00736 0.00016 0.36052 58 A31 0.09718 0.00468 -0.00001 0.37070 59 A32 -0.06782 -0.00877 0.00016 0.37076 60 A33 -0.03459 0.00259 0.00416 0.53350 61 A34 -0.02604 -0.03110 0.00080 0.54242 62 A35 0.02438 -0.03507 -0.00002 1.01753 63 A36 -0.03453 -0.05900 0.00030 1.03470 64 A37 0.10033 0.01502 0.000001000.00000 65 A38 -0.14575 0.03704 0.000001000.00000 66 A39 0.06804 0.00697 0.000001000.00000 67 A40 -0.04364 -0.01305 0.000001000.00000 68 A41 -0.00466 -0.02135 0.000001000.00000 69 A42 0.06061 0.01765 0.000001000.00000 70 A43 0.00009 0.01806 0.000001000.00000 71 A44 0.01696 -0.00817 0.000001000.00000 72 A45 -0.02995 0.00350 0.000001000.00000 73 A46 0.02850 0.07391 0.000001000.00000 74 A47 0.06386 0.01542 0.000001000.00000 75 A48 -0.04111 -0.01777 0.000001000.00000 76 A49 -0.00591 -0.01596 0.000001000.00000 77 A50 0.01331 0.00761 0.000001000.00000 78 A51 -0.02997 0.00225 0.000001000.00000 79 A52 -0.00230 0.00427 0.000001000.00000 80 A53 -0.01483 0.07671 0.000001000.00000 81 D1 -0.15042 0.05843 0.000001000.00000 82 D2 -0.01986 0.06424 0.000001000.00000 83 D3 0.15396 -0.05673 0.000001000.00000 84 D4 0.02558 -0.06165 0.000001000.00000 85 D5 -0.00952 -0.00735 0.000001000.00000 86 D6 -0.03574 0.12526 0.000001000.00000 87 D7 0.03870 0.05492 0.000001000.00000 88 D8 0.03422 -0.12929 0.000001000.00000 89 D9 0.00800 0.00333 0.000001000.00000 90 D10 0.08244 -0.06701 0.000001000.00000 91 D11 -0.04130 -0.06288 0.000001000.00000 92 D12 -0.06753 0.06974 0.000001000.00000 93 D13 0.00692 -0.00060 0.000001000.00000 94 D14 -0.15860 -0.08884 0.000001000.00000 95 D15 -0.00628 -0.08240 0.000001000.00000 96 D16 -0.10697 0.04552 0.000001000.00000 97 D17 0.04535 0.05196 0.000001000.00000 98 D18 -0.03347 0.02317 0.000001000.00000 99 D19 0.11886 0.02961 0.000001000.00000 100 D20 0.17696 -0.00194 0.000001000.00000 101 D21 0.07254 -0.00175 0.000001000.00000 102 D22 0.00438 0.00943 0.000001000.00000 103 D23 0.10120 -0.01000 0.000001000.00000 104 D24 -0.00322 -0.00981 0.000001000.00000 105 D25 -0.07138 0.00137 0.000001000.00000 106 D26 0.01128 -0.00052 0.000001000.00000 107 D27 -0.09313 -0.00033 0.000001000.00000 108 D28 -0.16130 0.01084 0.000001000.00000 109 D29 0.09715 -0.05091 0.000001000.00000 110 D30 -0.06087 -0.05913 0.000001000.00000 111 D31 0.15486 0.09626 0.000001000.00000 112 D32 -0.00316 0.08803 0.000001000.00000 113 D33 0.07591 -0.03059 0.000001000.00000 114 D34 -0.08211 -0.03881 0.000001000.00000 115 D35 -0.10487 0.01027 0.000001000.00000 116 D36 -0.00617 0.00812 0.000001000.00000 117 D37 0.04848 -0.00904 0.000001000.00000 118 D38 -0.16642 0.00451 0.000001000.00000 119 D39 -0.06772 0.00236 0.000001000.00000 120 D40 -0.01306 -0.01480 0.000001000.00000 121 D41 -0.02163 -0.00108 0.000001000.00000 122 D42 0.07707 -0.00324 0.000001000.00000 123 D43 0.13172 -0.02040 0.000001000.00000 124 D44 -0.11063 0.01204 0.000001000.00000 125 D45 0.06790 0.02091 0.000001000.00000 126 D46 0.09590 0.00034 0.000001000.00000 127 D47 -0.07611 -0.00672 0.000001000.00000 128 D48 0.05761 -0.06326 0.000001000.00000 129 D49 -0.07101 0.01752 0.000001000.00000 130 D50 0.02382 -0.01398 0.000001000.00000 131 D51 -0.02158 -0.02681 0.000001000.00000 132 D52 0.02075 0.02076 0.000001000.00000 133 D53 -0.02465 0.00794 0.000001000.00000 134 D54 -0.06225 -0.12514 0.000001000.00000 135 D55 -0.10765 -0.13797 0.000001000.00000 136 D56 -0.03135 0.02934 0.000001000.00000 137 D57 -0.01105 0.02283 0.000001000.00000 138 D58 -0.00292 0.02132 0.000001000.00000 139 D59 0.04569 0.12648 0.000001000.00000 140 D60 0.06599 0.11997 0.000001000.00000 141 D61 0.07413 0.11846 0.000001000.00000 142 D62 -0.04637 -0.01608 0.000001000.00000 143 D63 -0.02608 -0.02260 0.000001000.00000 144 D64 -0.01794 -0.02411 0.000001000.00000 145 D65 0.00503 0.00160 0.000001000.00000 146 D66 -0.04538 -0.01217 0.000001000.00000 147 D67 0.04910 0.01416 0.000001000.00000 148 D68 -0.00130 0.00039 0.000001000.00000 149 D69 -0.06220 0.02959 0.000001000.00000 150 D70 -0.02042 -0.02342 0.000001000.00000 151 D71 0.05818 0.11579 0.000001000.00000 152 D72 -0.01011 0.04393 0.000001000.00000 153 D73 0.03167 -0.00907 0.000001000.00000 154 D74 0.11027 0.13014 0.000001000.00000 155 D75 0.04152 -0.02815 0.000001000.00000 156 D76 0.07095 -0.02118 0.000001000.00000 157 D77 0.04913 -0.02978 0.000001000.00000 158 D78 -0.07158 -0.10087 0.000001000.00000 159 D79 -0.04215 -0.09391 0.000001000.00000 160 D80 -0.06398 -0.10251 0.000001000.00000 161 D81 0.01539 0.03549 0.000001000.00000 162 D82 0.04482 0.04246 0.000001000.00000 163 D83 0.02299 0.03386 0.000001000.00000 164 D84 -0.02453 0.12146 0.000001000.00000 165 D85 -0.04998 0.09822 0.000001000.00000 166 D86 -0.07944 0.11485 0.000001000.00000 167 D87 -0.00264 -0.00950 0.000001000.00000 168 D88 -0.01828 -0.00546 0.000001000.00000 169 D89 0.00434 -0.01973 0.000001000.00000 170 D90 0.00673 -0.01766 0.000001000.00000 171 D91 -0.00891 -0.01362 0.000001000.00000 172 D92 0.01371 -0.02789 0.000001000.00000 173 D93 -0.00955 0.00532 0.000001000.00000 174 D94 -0.02519 0.00936 0.000001000.00000 175 D95 -0.00257 -0.00491 0.000001000.00000 176 D96 0.01793 -0.07435 0.000001000.00000 177 D97 0.07824 -0.06417 0.000001000.00000 178 D98 0.04323 -0.05046 0.000001000.00000 RFO step: Lambda0=1.770103865D-04 Lambda=-3.39592361D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.03245760 RMS(Int)= 0.00174975 Iteration 2 RMS(Cart)= 0.00142608 RMS(Int)= 0.00079971 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00079970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64270 0.00323 0.00000 0.00811 0.00833 2.65103 R2 2.63111 0.00287 0.00000 0.00532 0.00529 2.63640 R3 2.01452 -0.00076 0.00000 -0.00194 -0.00194 2.01257 R4 2.62258 -0.00421 0.00000 -0.02685 -0.02669 2.59589 R5 2.83590 -0.00085 0.00000 -0.00146 -0.00118 2.83472 R6 4.33446 -0.00069 0.00000 0.01449 0.01466 4.34912 R7 2.01266 -0.00071 0.00000 -0.00159 -0.00159 2.01107 R8 2.82325 -0.00037 0.00000 0.00091 0.00122 2.82447 R9 4.58800 -0.00274 0.00000 -0.00289 -0.00286 4.58514 R10 2.24949 0.00017 0.00000 -0.00086 -0.00043 2.24907 R11 2.24742 -0.00008 0.00000 -0.00008 0.00082 2.24824 R12 3.82798 0.01124 0.00000 0.11412 0.11378 3.94177 R13 4.05540 0.01016 0.00000 0.10436 0.10359 4.15898 R14 2.58018 -0.00492 0.00000 -0.01078 -0.01089 2.56930 R15 2.03693 -0.00047 0.00000 -0.00468 -0.00468 2.03225 R16 2.87096 -0.00008 0.00000 0.00555 0.00542 2.87638 R17 2.67897 -0.00671 0.00000 -0.01462 -0.01426 2.66471 R18 2.02451 0.00031 0.00000 0.00208 0.00208 2.02660 R19 2.58187 -0.00462 0.00000 -0.00985 -0.00940 2.57247 R20 2.02386 0.00037 0.00000 0.00248 0.00248 2.02634 R21 2.03841 -0.00060 0.00000 -0.00545 -0.00545 2.03295 R22 2.87441 0.00000 0.00000 0.00619 0.00652 2.88093 R23 2.04530 0.00012 0.00000 -0.00160 -0.00204 2.04326 R24 2.04481 0.00052 0.00000 0.00284 0.00284 2.04765 R25 3.04237 -0.00960 0.00000 -0.05846 -0.05908 2.98329 R26 2.04341 0.00050 0.00000 -0.00084 -0.00161 2.04180 R27 2.04497 0.00052 0.00000 0.00296 0.00296 2.04793 A1 1.83599 0.00317 0.00000 0.02947 0.02853 1.86452 A2 2.06470 0.00584 0.00000 0.07290 0.07426 2.13895 A3 2.22554 -0.00768 0.00000 -0.06416 -0.06644 2.15909 A4 1.72687 -0.00594 0.00000 -0.08119 -0.08291 1.64396 A5 1.85014 0.00275 0.00000 0.01672 0.01649 1.86663 A6 1.81888 0.00298 0.00000 0.03101 0.03122 1.85010 A7 1.67322 0.00190 0.00000 0.01240 0.01101 1.68423 A8 2.08089 0.00568 0.00000 0.06829 0.06842 2.14930 A9 1.85226 0.00257 0.00000 0.01449 0.01407 1.86633 A10 1.85740 -0.00010 0.00000 0.00222 0.00217 1.85957 A11 2.23413 -0.00727 0.00000 -0.05989 -0.06072 2.17341 A12 1.66309 -0.00516 0.00000 -0.07585 -0.07574 1.58735 A13 1.65829 0.00316 0.00000 0.03009 0.02969 1.68798 A14 1.83829 -0.00147 0.00000 0.00098 -0.00046 1.83783 A15 2.09655 0.00147 0.00000 0.00565 0.00604 2.10259 A16 2.34711 -0.00029 0.00000 -0.00908 -0.00924 2.33787 A17 1.84282 -0.00133 0.00000 0.00047 -0.00098 1.84184 A18 2.10639 0.00160 0.00000 0.00790 0.00871 2.11509 A19 2.33364 -0.00042 0.00000 -0.00969 -0.01032 2.32332 A20 1.52817 -0.00328 0.00000 -0.03032 -0.03078 1.49739 A21 1.39909 -0.00113 0.00000 -0.01540 -0.01698 1.38211 A22 1.67850 -0.00061 0.00000 -0.02493 -0.02612 1.65237 A23 1.79029 -0.00112 0.00000 -0.02007 -0.01941 1.77088 A24 1.64444 -0.00211 0.00000 -0.02502 -0.02556 1.61888 A25 2.03512 0.00445 0.00000 0.03838 0.03811 2.07323 A26 2.19437 -0.00589 0.00000 -0.03717 -0.03856 2.15581 A27 1.96545 0.00297 0.00000 0.02878 0.02822 1.99367 A28 2.03905 0.00377 0.00000 0.02939 0.02959 2.06864 A29 2.10288 -0.00029 0.00000 -0.00230 -0.00287 2.10001 A30 2.13702 -0.00369 0.00000 -0.03117 -0.03170 2.10533 A31 2.03050 0.00404 0.00000 0.03178 0.03254 2.06304 A32 2.13984 -0.00388 0.00000 -0.03287 -0.03362 2.10622 A33 2.10633 -0.00044 0.00000 -0.00410 -0.00504 2.10130 A34 1.73378 -0.00184 0.00000 -0.03857 -0.04004 1.69374 A35 1.69053 0.00164 0.00000 0.00666 0.00689 1.69742 A36 1.70466 -0.00258 0.00000 -0.02835 -0.02959 1.67507 A37 2.02969 0.00446 0.00000 0.04151 0.04140 2.07110 A38 2.18831 -0.00593 0.00000 -0.04019 -0.04229 2.14602 A39 1.96427 0.00307 0.00000 0.03005 0.03013 1.99441 A40 1.78098 -0.00042 0.00000 0.01758 0.01828 1.79926 A41 1.86347 -0.00099 0.00000 -0.01231 -0.01280 1.85068 A42 1.91399 0.00322 0.00000 0.03025 0.03052 1.94452 A43 1.90371 -0.00143 0.00000 -0.02719 -0.02698 1.87674 A44 2.15283 -0.00047 0.00000 -0.02347 -0.02501 2.12783 A45 1.83304 -0.00003 0.00000 0.01484 0.01492 1.84796 A46 2.43363 0.00036 0.00000 -0.00637 -0.00786 2.42577 A47 1.91894 0.00294 0.00000 0.03333 0.03391 1.95284 A48 1.79610 0.00031 0.00000 0.01927 0.02061 1.81671 A49 1.85590 -0.00104 0.00000 -0.01342 -0.01407 1.84183 A50 2.16086 -0.00106 0.00000 -0.03186 -0.03428 2.12659 A51 1.83610 0.00005 0.00000 0.01265 0.01273 1.84882 A52 1.87734 -0.00135 0.00000 -0.02047 -0.01999 1.85734 A53 2.43378 -0.00338 0.00000 -0.04086 -0.04259 2.39119 D1 0.59208 -0.00795 0.00000 -0.08521 -0.08621 0.50587 D2 -2.50347 -0.00248 0.00000 -0.03952 -0.04027 -2.54374 D3 -0.57440 0.00797 0.00000 0.08510 0.08608 -0.48832 D4 2.54287 0.00268 0.00000 0.03781 0.03832 2.58119 D5 -0.01963 -0.00046 0.00000 -0.00412 -0.00461 -0.02424 D6 2.66237 -0.00100 0.00000 0.01742 0.01897 2.68134 D7 -1.86899 0.00335 0.00000 0.05637 0.05764 -1.81135 D8 -2.65367 0.00078 0.00000 -0.02116 -0.02324 -2.67691 D9 0.02832 0.00024 0.00000 0.00038 0.00034 0.02866 D10 1.78014 0.00458 0.00000 0.03933 0.03902 1.81916 D11 1.87531 -0.00314 0.00000 -0.05033 -0.05192 1.82338 D12 -1.72589 -0.00369 0.00000 -0.02878 -0.02834 -1.75423 D13 0.02594 0.00066 0.00000 0.01017 0.01033 0.03627 D14 -2.23918 -0.00946 0.00000 -0.12980 -0.12780 -2.36698 D15 0.93135 -0.00321 0.00000 -0.07394 -0.07223 0.85912 D16 0.33255 -0.00509 0.00000 -0.05345 -0.05391 0.27864 D17 -2.78010 0.00116 0.00000 0.00241 0.00166 -2.77844 D18 2.19369 -0.00078 0.00000 -0.01332 -0.01345 2.18023 D19 -0.91897 0.00547 0.00000 0.04255 0.04211 -0.87686 D20 1.06058 0.00901 0.00000 0.07864 0.07766 1.13824 D21 -1.00170 0.00438 0.00000 0.04255 0.04211 -0.95959 D22 -2.99040 0.00140 0.00000 0.01578 0.01557 -2.97483 D23 -1.07462 0.00400 0.00000 0.02099 0.02051 -1.05411 D24 -3.13690 -0.00064 0.00000 -0.01511 -0.01504 3.13125 D25 1.15758 -0.00362 0.00000 -0.04188 -0.04157 1.11601 D26 -2.96268 -0.00003 0.00000 -0.00622 -0.00693 -2.96961 D27 1.25823 -0.00466 0.00000 -0.04231 -0.04248 1.21575 D28 -0.73048 -0.00765 0.00000 -0.06908 -0.06902 -0.79950 D29 -0.37864 0.00484 0.00000 0.05341 0.05391 -0.32474 D30 2.70712 -0.00173 0.00000 -0.00131 -0.00045 2.70667 D31 2.24936 0.00922 0.00000 0.12592 0.12387 2.37324 D32 -0.94806 0.00265 0.00000 0.07119 0.06951 -0.87854 D33 -2.27597 0.00340 0.00000 0.03822 0.03822 -2.23775 D34 0.80979 -0.00317 0.00000 -0.01651 -0.01614 0.79366 D35 1.00810 -0.00445 0.00000 -0.03120 -0.03092 0.97719 D36 3.08598 -0.00023 0.00000 -0.00357 -0.00329 3.08269 D37 -1.20235 0.00207 0.00000 0.01577 0.01600 -1.18634 D38 -1.13131 -0.00847 0.00000 -0.07490 -0.07538 -1.20669 D39 0.94656 -0.00425 0.00000 -0.04727 -0.04775 0.89881 D40 2.94142 -0.00195 0.00000 -0.02792 -0.02846 2.91296 D41 2.90098 -0.00067 0.00000 -0.00519 -0.00512 2.89586 D42 -1.30434 0.00355 0.00000 0.02244 0.02251 -1.28183 D43 0.69053 0.00585 0.00000 0.04179 0.04180 0.73233 D44 1.85112 -0.00526 0.00000 -0.05878 -0.05876 1.79236 D45 -1.22821 0.00216 0.00000 0.00245 0.00236 -1.22586 D46 -1.75131 0.00477 0.00000 0.06142 0.06196 -1.68935 D47 1.35786 -0.00227 0.00000 -0.00130 -0.00083 1.35704 D48 0.35417 0.00599 0.00000 0.08679 0.08671 0.44088 D49 -0.62363 -0.00674 0.00000 -0.10613 -0.10583 -0.72946 D50 -1.14831 0.00107 0.00000 -0.00106 -0.00186 -1.15017 D51 1.89694 -0.00154 0.00000 -0.04913 -0.04999 1.84695 D52 -3.02285 0.00150 0.00000 0.02558 0.02593 -2.99691 D53 0.02240 -0.00111 0.00000 -0.02249 -0.02220 0.00021 D54 0.59224 -0.00341 0.00000 -0.05975 -0.05938 0.53286 D55 -2.64569 -0.00602 0.00000 -0.10782 -0.10751 -2.75320 D56 -1.11098 -0.00112 0.00000 -0.00271 -0.00214 -1.11312 D57 -3.10783 0.00101 0.00000 0.02448 0.02483 -3.08301 D58 1.19826 0.00001 0.00000 -0.00102 -0.00071 1.19756 D59 -2.86871 0.00247 0.00000 0.05496 0.05470 -2.81401 D60 1.41762 0.00460 0.00000 0.08215 0.08166 1.49929 D61 -0.55947 0.00359 0.00000 0.05665 0.05613 -0.50334 D62 0.73035 -0.00274 0.00000 -0.03059 -0.03045 0.69990 D63 -1.26651 -0.00061 0.00000 -0.00340 -0.00349 -1.26999 D64 3.03959 -0.00162 0.00000 -0.02890 -0.02902 3.01057 D65 0.01203 0.00007 0.00000 0.00272 0.00298 0.01502 D66 3.03192 -0.00251 0.00000 -0.04562 -0.04475 2.98717 D67 -3.03117 0.00252 0.00000 0.04999 0.04952 -2.98165 D68 -0.01129 -0.00005 0.00000 0.00166 0.00179 -0.00949 D69 1.24296 -0.00356 0.00000 -0.02394 -0.02243 1.22054 D70 3.03175 -0.00143 0.00000 -0.02567 -0.02621 3.00554 D71 -0.61441 0.00346 0.00000 0.05820 0.05758 -0.55683 D72 -1.77942 -0.00077 0.00000 0.02562 0.02731 -1.75212 D73 0.00936 0.00136 0.00000 0.02389 0.02352 0.03289 D74 2.64639 0.00625 0.00000 0.10776 0.10731 2.75371 D75 -1.29196 0.00265 0.00000 0.02821 0.02715 -1.26481 D76 1.04096 0.00349 0.00000 0.02426 0.02251 1.06348 D77 3.01215 0.00174 0.00000 0.00460 0.00349 3.01564 D78 0.57981 -0.00387 0.00000 -0.05790 -0.05733 0.52248 D79 2.91273 -0.00303 0.00000 -0.06185 -0.06197 2.85076 D80 -1.39927 -0.00478 0.00000 -0.08151 -0.08099 -1.48026 D81 -3.05025 0.00133 0.00000 0.02707 0.02708 -3.02317 D82 -0.71733 0.00217 0.00000 0.02313 0.02244 -0.69489 D83 1.25386 0.00042 0.00000 0.00346 0.00342 1.25728 D84 0.91542 -0.00332 0.00000 -0.05424 -0.05391 0.86151 D85 2.88242 -0.00516 0.00000 -0.07013 -0.07017 2.81225 D86 -1.24048 -0.00706 0.00000 -0.09618 -0.09541 -1.33589 D87 -0.00785 0.00005 0.00000 0.00001 -0.00005 -0.00790 D88 -2.13614 -0.00249 0.00000 -0.03525 -0.03501 -2.17115 D89 1.98393 0.00023 0.00000 0.00636 0.00661 1.99054 D90 2.08700 0.00220 0.00000 0.03587 0.03549 2.12249 D91 -0.04129 -0.00035 0.00000 0.00061 0.00053 -0.04076 D92 -2.20441 0.00237 0.00000 0.04222 0.04215 -2.16226 D93 -2.00456 -0.00026 0.00000 -0.00721 -0.00765 -2.01220 D94 2.15034 -0.00281 0.00000 -0.04247 -0.04261 2.10773 D95 -0.01278 -0.00009 0.00000 -0.00086 -0.00099 -0.01377 D96 -0.62539 0.00269 0.00000 0.05944 0.05839 -0.56700 D97 1.55765 0.00637 0.00000 0.10168 0.10018 1.65783 D98 -2.58080 0.00422 0.00000 0.07371 0.07289 -2.50791 Item Value Threshold Converged? Maximum Force 0.011239 0.000450 NO RMS Force 0.003725 0.000300 NO Maximum Displacement 0.141552 0.001800 NO RMS Displacement 0.032979 0.001200 NO Predicted change in Energy=-2.178890D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.240637 0.117736 0.076895 2 6 0 0.358000 0.730892 -1.105016 3 1 0 0.029895 1.294326 -1.947114 4 6 0 0.418990 -0.641420 -1.112160 5 1 0 0.124185 -1.232646 -1.946480 6 6 0 1.467490 -1.035720 -0.122644 7 6 0 1.399461 1.209903 -0.137485 8 8 0 1.666930 -2.015163 0.523407 9 8 0 1.547284 2.227989 0.460072 10 6 0 -1.487791 -1.424488 0.167752 11 6 0 -2.406400 -0.765645 -0.587650 12 6 0 -2.403821 0.644380 -0.572969 13 6 0 -1.467533 1.278161 0.185188 14 1 0 -1.395616 -2.490334 0.058167 15 1 0 -3.025471 -1.303684 -1.278568 16 1 0 -3.013958 1.199747 -1.257887 17 1 0 -1.375406 2.346962 0.104524 18 6 0 -0.927562 -0.880097 1.474125 19 1 0 -0.022620 -1.455743 1.611258 20 1 0 -1.625322 -1.179870 2.247033 21 6 0 -0.922301 0.698540 1.485549 22 1 0 -0.020015 1.264307 1.667792 23 1 0 -1.628610 0.992786 2.253007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.305904 0.000000 3 H 3.219993 1.065007 0.000000 4 C 2.304032 1.373684 2.143748 0.000000 5 H 3.224429 2.149002 2.528731 1.064212 0.000000 6 C 1.402866 2.305849 3.290058 1.494645 2.273681 7 C 1.395122 1.500070 2.271034 2.310565 3.296185 8 O 2.253391 3.450490 4.442531 2.473784 3.015417 9 O 2.254048 2.470870 2.994786 3.460993 4.448899 10 C 4.035825 3.110071 3.764038 2.426352 2.665566 11 C 4.776707 3.185781 3.468019 2.876347 2.910045 12 C 4.719181 2.813933 2.869439 3.148376 3.435196 13 C 3.887009 2.301457 2.605622 2.987787 3.658104 14 H 4.474898 3.847656 4.514077 2.842701 2.812505 15 H 5.620463 3.951898 4.065941 3.511496 3.220479 16 H 5.528396 3.407829 3.122342 3.898239 4.029719 17 H 4.248056 2.660708 2.700395 3.691965 4.389644 18 C 3.603527 3.301503 4.165299 2.925584 3.595970 19 H 3.154748 3.507761 4.497516 2.876655 3.567747 20 H 4.619407 4.338296 5.143176 3.969045 4.544129 21 C 3.510814 2.889852 3.611760 3.215999 4.074731 22 H 2.992678 2.848840 3.615375 3.398919 4.395284 23 H 4.524626 3.910438 4.525769 4.264697 5.065621 6 7 8 9 10 6 C 0.000000 7 C 2.246702 0.000000 8 O 1.190155 3.302934 0.000000 9 O 3.316282 1.189717 4.245312 0.000000 10 C 2.994854 3.920384 3.229188 4.757912 0.000000 11 C 3.911034 4.311614 4.403153 5.068648 1.359613 12 C 4.244122 3.869680 4.984599 4.380209 2.380755 13 C 3.750089 2.885903 4.559083 3.172832 2.702781 14 H 3.216515 4.641389 3.133916 5.575372 1.075422 15 H 4.647006 5.215382 5.076608 6.033712 2.114449 16 H 5.135121 4.553424 5.951418 4.981325 3.353840 17 H 4.424499 3.008548 5.334736 2.946640 3.773653 18 C 2.882735 3.518583 2.987245 4.100411 1.522114 19 H 2.324492 3.490857 2.085893 4.166499 2.057040 20 H 3.898927 4.532798 3.808875 4.987200 2.098133 21 C 3.362298 2.878595 3.872212 3.080531 2.561956 22 H 3.272378 2.297150 3.861389 2.200840 3.410880 23 H 4.398225 3.864040 4.785379 3.850538 3.195517 11 12 13 14 15 11 C 0.000000 12 C 1.410104 0.000000 13 C 2.378212 1.361292 0.000000 14 H 2.100789 3.352796 3.771320 0.000000 15 H 1.072428 2.163162 3.351965 2.418972 0.000000 16 H 2.163588 1.072293 2.116612 4.238835 2.503542 17 H 3.351175 2.101290 1.075793 4.837560 4.238263 18 C 2.539878 2.948553 2.571187 2.194739 3.486828 19 H 3.315696 3.853762 3.405243 2.316806 4.170291 20 H 2.969359 3.447660 3.212167 2.561487 3.795472 21 C 2.940160 2.536796 1.524525 3.525672 4.009061 22 H 3.860383 3.329843 2.072104 4.310511 4.930353 23 H 3.430214 2.951014 2.093623 4.123558 4.438132 16 17 18 19 20 16 H 0.000000 17 H 2.420149 0.000000 18 C 4.017797 3.534158 0.000000 19 H 4.922573 4.308229 1.081247 0.000000 20 H 4.458178 4.134168 1.083568 1.746130 0.000000 21 C 3.486069 2.197686 1.578687 2.337983 2.145349 22 H 4.186581 2.335172 2.336582 2.720639 2.981029 23 H 3.780000 2.552231 2.146116 2.997722 2.172666 21 22 23 21 C 0.000000 22 H 1.080475 0.000000 23 H 1.083717 1.733141 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.283453 0.115541 -0.063373 2 6 0 -0.444807 -0.724166 -1.173088 3 1 0 -0.155336 -1.349536 -1.985098 4 6 0 -0.370297 0.646210 -1.232472 5 1 0 -0.000511 1.172658 -2.080210 6 6 0 -1.396369 1.179400 -0.285451 7 6 0 -1.549325 -1.061000 -0.215596 8 8 0 -1.512594 2.198233 0.318652 9 8 0 -1.809685 -2.035571 0.415158 10 6 0 1.575737 1.289316 0.066200 11 6 0 2.441413 0.514904 -0.640511 12 6 0 2.299782 -0.886484 -0.573837 13 6 0 1.289266 -1.395705 0.182910 14 1 0 1.591314 2.353941 -0.085004 15 1 0 3.125432 0.962479 -1.334699 16 1 0 2.867193 -1.525153 -1.221880 17 1 0 1.094210 -2.452773 0.139434 18 6 0 0.936131 0.853857 1.376967 19 1 0 0.089432 1.519921 1.469458 20 1 0 1.642873 1.114299 2.155943 21 6 0 0.775312 -0.715076 1.446544 22 1 0 -0.182047 -1.182591 1.626322 23 1 0 1.432229 -1.046410 2.242234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2493867 0.8694841 0.6853269 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.6919802459 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.003055 -0.000782 -0.005727 Ang= -0.75 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.570183472 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.008995868 -0.000009097 0.017869097 2 6 0.005913504 -0.021639137 -0.004146417 3 1 -0.003480967 0.007652799 0.007275617 4 6 0.005990184 0.016944316 -0.002545338 5 1 -0.003027505 -0.007836009 0.007451712 6 6 0.004607340 -0.000011767 -0.008767932 7 6 0.004952733 0.002705881 -0.009840109 8 8 0.004889345 -0.011016541 -0.011098548 9 8 0.001967884 0.009433975 -0.009087003 10 6 -0.012363608 -0.005324021 -0.000412688 11 6 0.003548927 0.000163904 0.006422444 12 6 0.004148960 -0.000744587 0.006233102 13 6 -0.012556948 0.009962931 0.000620564 14 1 0.001776959 0.000413893 -0.001190880 15 1 0.002389750 0.000925817 -0.003199878 16 1 0.001726415 -0.000791828 -0.002604430 17 1 0.001242377 -0.000350951 0.000117874 18 6 -0.003912582 -0.001430233 -0.011342191 19 1 0.001211765 0.017830492 0.014749720 20 1 0.001049612 -0.003414261 0.000299543 21 6 -0.004363027 0.001122849 -0.009342648 22 1 0.002514521 -0.016953819 0.012129562 23 1 0.000770230 0.002365398 0.000408826 ------------------------------------------------------------------- Cartesian Forces: Max 0.021639137 RMS 0.007617612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009245641 RMS 0.002346003 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 --- -0.06216 0.00508 0.00645 0.00890 0.01041 Eigenvalues --- 0.01405 0.01488 0.01906 0.02052 0.02296 Eigenvalues --- 0.02583 0.02724 0.02793 0.03255 0.03334 Eigenvalues --- 0.03653 0.03886 0.04544 0.04841 0.05020 Eigenvalues --- 0.05197 0.05818 0.06416 0.06899 0.07101 Eigenvalues --- 0.07365 0.07888 0.08481 0.09061 0.10029 Eigenvalues --- 0.10917 0.11708 0.11748 0.14631 0.15058 Eigenvalues --- 0.15725 0.15839 0.17419 0.19303 0.19741 Eigenvalues --- 0.21069 0.23541 0.23758 0.25763 0.27782 Eigenvalues --- 0.27845 0.29781 0.30080 0.31370 0.32495 Eigenvalues --- 0.33872 0.35825 0.35826 0.35885 0.35888 Eigenvalues --- 0.36021 0.36052 0.37070 0.37076 0.53331 Eigenvalues --- 0.54929 1.01574 1.035291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 R12 1 0.52641 0.47138 0.19222 -0.14762 -0.14316 D74 D8 R4 D6 D54 1 0.13996 -0.13853 -0.13421 0.13370 -0.13081 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07434 0.01325 0.00404 -0.06216 2 R2 0.06830 0.01003 0.00054 0.00508 3 R3 -0.00408 -0.00481 -0.00290 0.00645 4 R4 -0.04760 -0.13421 -0.00925 0.00890 5 R5 -0.00348 -0.00227 0.00120 0.01041 6 R6 -0.14297 0.47138 0.01421 0.01405 7 R7 -0.00428 -0.00586 0.00984 0.01488 8 R8 -0.00320 -0.00775 0.00791 0.01906 9 R9 -0.16076 0.52641 0.00071 0.02052 10 R10 -0.01221 -0.00092 -0.00117 0.02296 11 R11 -0.00660 -0.00266 -0.00057 0.02583 12 R12 0.22269 -0.14316 0.00404 0.02724 13 R13 0.20179 -0.11366 0.00384 0.02793 14 R14 -0.01559 -0.10331 0.00801 0.03255 15 R15 -0.00112 -0.00397 0.00483 0.03334 16 R16 -0.01179 -0.00451 -0.00094 0.03653 17 R17 -0.33901 0.19222 0.00066 0.03886 18 R18 0.00030 0.00303 -0.00200 0.04544 19 R19 -0.01283 -0.09891 0.00891 0.04841 20 R20 0.00026 0.00310 -0.00065 0.05020 21 R21 -0.00102 -0.00509 -0.01017 0.05197 22 R22 -0.00415 -0.00405 -0.00592 0.05818 23 R23 0.00295 -0.00082 -0.00094 0.06416 24 R24 0.00055 0.00056 0.00452 0.06899 25 R25 -0.25663 0.03638 0.00311 0.07101 26 R26 -0.00212 0.00022 -0.00021 0.07365 27 R27 0.00059 0.00118 0.00095 0.07888 28 A1 0.09389 -0.05631 0.00095 0.08481 29 A2 0.08568 0.03401 -0.00148 0.09061 30 A3 -0.15150 0.02010 -0.00084 0.10029 31 A4 -0.08120 -0.06289 -0.00408 0.10917 32 A5 0.05947 0.01194 0.00303 0.11708 33 A6 0.04886 -0.00196 -0.00070 0.11748 34 A7 0.04192 -0.06156 0.00133 0.14631 35 A8 0.08085 0.03213 -0.00250 0.15058 36 A9 0.05573 0.01278 0.00011 0.15725 37 A10 -0.00320 -0.00162 0.00005 0.15839 38 A11 -0.13905 0.01881 0.00048 0.17419 39 A12 -0.06016 -0.06903 -0.00148 0.19303 40 A13 0.06112 -0.06436 -0.00074 0.19741 41 A14 -0.05055 -0.00197 0.00184 0.21069 42 A15 0.02969 -0.01262 -0.00040 0.23541 43 A16 0.00824 0.01356 -0.00001 0.23758 44 A17 -0.05236 -0.00184 -0.00150 0.25763 45 A18 0.03865 -0.01239 -0.00087 0.27782 46 A19 0.00407 0.01356 -0.00366 0.27845 47 A20 -0.07753 0.06887 0.00008 0.29781 48 A21 -0.04746 0.05499 -0.00053 0.30080 49 A22 -0.02083 -0.04634 -0.00789 0.31370 50 A23 -0.00494 -0.01457 0.00019 0.32495 51 A24 -0.02190 -0.07097 0.00063 0.33872 52 A25 0.09452 0.01435 -0.00002 0.35825 53 A26 -0.13992 0.03118 0.00051 0.35826 54 A27 0.05922 0.00399 -0.00026 0.35885 55 A28 0.09039 0.00783 -0.00060 0.35888 56 A29 -0.03127 0.00037 0.00007 0.36021 57 A30 -0.06360 -0.01025 -0.00007 0.36052 58 A31 0.09193 0.00843 -0.00001 0.37070 59 A32 -0.06434 -0.01212 0.00028 0.37076 60 A33 -0.03355 0.00113 -0.00220 0.53331 61 A34 -0.03295 -0.03622 -0.00017 0.54929 62 A35 0.03324 -0.03412 -0.00035 1.01574 63 A36 -0.03003 -0.05937 0.00047 1.03529 64 A37 0.09374 0.01618 0.000001000.00000 65 A38 -0.14626 0.02841 0.000001000.00000 66 A39 0.06583 0.00738 0.000001000.00000 67 A40 -0.03210 -0.01085 0.000001000.00000 68 A41 -0.00480 -0.02236 0.000001000.00000 69 A42 0.05832 0.01945 0.000001000.00000 70 A43 -0.00615 0.01340 0.000001000.00000 71 A44 0.00389 -0.00614 0.000001000.00000 72 A45 -0.02099 0.00311 0.000001000.00000 73 A46 0.00693 0.07519 0.000001000.00000 74 A47 0.06221 0.01778 0.000001000.00000 75 A48 -0.02752 -0.01586 0.000001000.00000 76 A49 -0.00606 -0.01681 0.000001000.00000 77 A50 -0.00473 0.00804 0.000001000.00000 78 A51 -0.02142 0.00150 0.000001000.00000 79 A52 -0.00510 0.00094 0.000001000.00000 80 A53 -0.03859 0.07145 0.000001000.00000 81 D1 -0.17242 0.05013 0.000001000.00000 82 D2 -0.05421 0.05883 0.000001000.00000 83 D3 0.17454 -0.04830 0.000001000.00000 84 D4 0.05606 -0.05581 0.000001000.00000 85 D5 -0.00937 -0.00842 0.000001000.00000 86 D6 -0.05385 0.13370 0.000001000.00000 87 D7 0.03351 0.06643 0.000001000.00000 88 D8 0.05014 -0.13853 0.000001000.00000 89 D9 0.00566 0.00359 0.000001000.00000 90 D10 0.09303 -0.06368 0.000001000.00000 91 D11 -0.03579 -0.07404 0.000001000.00000 92 D12 -0.08027 0.06808 0.000001000.00000 93 D13 0.00710 0.00081 0.000001000.00000 94 D14 -0.14071 -0.09850 0.000001000.00000 95 D15 -0.00338 -0.08798 0.000001000.00000 96 D16 -0.11696 0.03833 0.000001000.00000 97 D17 0.02037 0.04885 0.000001000.00000 98 D18 -0.03617 0.01667 0.000001000.00000 99 D19 0.10116 0.02719 0.000001000.00000 100 D20 0.16774 0.00061 0.000001000.00000 101 D21 0.07108 -0.00073 0.000001000.00000 102 D22 0.00357 0.00908 0.000001000.00000 103 D23 0.09355 -0.01011 0.000001000.00000 104 D24 -0.00311 -0.01145 0.000001000.00000 105 D25 -0.07062 -0.00164 0.000001000.00000 106 D26 0.00483 -0.00110 0.000001000.00000 107 D27 -0.09182 -0.00243 0.000001000.00000 108 D28 -0.15934 0.00737 0.000001000.00000 109 D29 0.11053 -0.04411 0.000001000.00000 110 D30 -0.03020 -0.05680 0.000001000.00000 111 D31 0.13571 0.10467 0.000001000.00000 112 D32 -0.00502 0.09197 0.000001000.00000 113 D33 0.07863 -0.02186 0.000001000.00000 114 D34 -0.06210 -0.03455 0.000001000.00000 115 D35 -0.09595 0.00747 0.000001000.00000 116 D36 -0.00436 0.00614 0.000001000.00000 117 D37 0.05055 -0.00948 0.000001000.00000 118 D38 -0.15902 -0.00060 0.000001000.00000 119 D39 -0.06743 -0.00194 0.000001000.00000 120 D40 -0.01251 -0.01755 0.000001000.00000 121 D41 -0.01521 -0.00233 0.000001000.00000 122 D42 0.07638 -0.00366 0.000001000.00000 123 D43 0.13130 -0.01928 0.000001000.00000 124 D44 -0.11003 0.00599 0.000001000.00000 125 D45 0.05158 0.01937 0.000001000.00000 126 D46 0.09551 0.00659 0.000001000.00000 127 D47 -0.06293 -0.00460 0.000001000.00000 128 D48 0.08603 -0.04927 0.000001000.00000 129 D49 -0.08671 -0.00034 0.000001000.00000 130 D50 0.02112 -0.01853 0.000001000.00000 131 D51 -0.01894 -0.03534 0.000001000.00000 132 D52 0.01652 0.02254 0.000001000.00000 133 D53 -0.02354 0.00573 0.000001000.00000 134 D54 -0.04140 -0.13081 0.000001000.00000 135 D55 -0.08146 -0.14762 0.000001000.00000 136 D56 -0.02756 0.02738 0.000001000.00000 137 D57 -0.00581 0.02536 0.000001000.00000 138 D58 -0.00725 0.02462 0.000001000.00000 139 D59 0.03126 0.12695 0.000001000.00000 140 D60 0.05301 0.12494 0.000001000.00000 141 D61 0.05157 0.12420 0.000001000.00000 142 D62 -0.03393 -0.02187 0.000001000.00000 143 D63 -0.01218 -0.02388 0.000001000.00000 144 D64 -0.01362 -0.02462 0.000001000.00000 145 D65 0.00537 0.00185 0.000001000.00000 146 D66 -0.03726 -0.01509 0.000001000.00000 147 D67 0.04273 0.01780 0.000001000.00000 148 D68 0.00010 0.00086 0.000001000.00000 149 D69 -0.05987 0.03181 0.000001000.00000 150 D70 -0.01744 -0.02524 0.000001000.00000 151 D71 0.03780 0.12174 0.000001000.00000 152 D72 -0.01421 0.05004 0.000001000.00000 153 D73 0.02822 -0.00701 0.000001000.00000 154 D74 0.08345 0.13996 0.000001000.00000 155 D75 0.04680 -0.02927 0.000001000.00000 156 D76 0.06403 -0.01847 0.000001000.00000 157 D77 0.04507 -0.03019 0.000001000.00000 158 D78 -0.05048 -0.10705 0.000001000.00000 159 D79 -0.03325 -0.09625 0.000001000.00000 160 D80 -0.05221 -0.10797 0.000001000.00000 161 D81 0.01151 0.03574 0.000001000.00000 162 D82 0.02874 0.04654 0.000001000.00000 163 D83 0.00978 0.03482 0.000001000.00000 164 D84 -0.05758 0.11213 0.000001000.00000 165 D85 -0.07915 0.08756 0.000001000.00000 166 D86 -0.11145 0.09978 0.000001000.00000 167 D87 -0.00212 -0.00960 0.000001000.00000 168 D88 -0.02042 -0.01145 0.000001000.00000 169 D89 0.00935 -0.01986 0.000001000.00000 170 D90 0.01170 -0.01155 0.000001000.00000 171 D91 -0.00661 -0.01339 0.000001000.00000 172 D92 0.02317 -0.02181 0.000001000.00000 173 D93 -0.01348 0.00546 0.000001000.00000 174 D94 -0.03178 0.00361 0.000001000.00000 175 D95 -0.00201 -0.00480 0.000001000.00000 176 D96 0.03792 -0.06355 0.000001000.00000 177 D97 0.09561 -0.04742 0.000001000.00000 178 D98 0.05799 -0.03868 0.000001000.00000 RFO step: Lambda0=2.620357502D-04 Lambda=-2.00449284D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.03372589 RMS(Int)= 0.00219775 Iteration 2 RMS(Cart)= 0.00152867 RMS(Int)= 0.00099734 Iteration 3 RMS(Cart)= 0.00000906 RMS(Int)= 0.00099731 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65103 -0.00094 0.00000 -0.00249 -0.00142 2.64961 R2 2.63640 -0.00094 0.00000 -0.00355 -0.00267 2.63373 R3 2.01257 -0.00063 0.00000 -0.00228 -0.00228 2.01029 R4 2.59589 -0.00633 0.00000 -0.01493 -0.01524 2.58065 R5 2.83472 -0.00154 0.00000 -0.00737 -0.00721 2.82751 R6 4.34912 0.00385 0.00000 -0.02291 -0.02406 4.32507 R7 2.01107 -0.00065 0.00000 -0.00197 -0.00197 2.00910 R8 2.82447 -0.00118 0.00000 -0.00471 -0.00457 2.81990 R9 4.58514 0.00193 0.00000 -0.05227 -0.05235 4.53279 R10 2.24907 0.00040 0.00000 0.00051 0.00166 2.25073 R11 2.24824 -0.00036 0.00000 0.00079 0.00273 2.25097 R12 3.94177 0.00925 0.00000 0.14792 0.14773 4.08950 R13 4.15898 0.00847 0.00000 0.14291 0.14254 4.30152 R14 2.56930 -0.00481 0.00000 -0.00375 -0.00342 2.56588 R15 2.03225 -0.00014 0.00000 -0.00202 -0.00202 2.03023 R16 2.87638 -0.00102 0.00000 -0.00187 -0.00203 2.87435 R17 2.66471 0.00140 0.00000 -0.02039 -0.01959 2.64512 R18 2.02660 0.00022 0.00000 0.00120 0.00120 2.02780 R19 2.57247 -0.00449 0.00000 -0.00374 -0.00328 2.56918 R20 2.02634 0.00027 0.00000 0.00161 0.00161 2.02795 R21 2.03295 -0.00025 0.00000 -0.00264 -0.00264 2.03031 R22 2.88093 -0.00091 0.00000 -0.00122 -0.00142 2.87951 R23 2.04326 0.00022 0.00000 -0.00022 -0.00077 2.04249 R24 2.04765 0.00048 0.00000 0.00320 0.00320 2.05084 R25 2.98329 -0.00267 0.00000 -0.03056 -0.03226 2.95103 R26 2.04180 0.00056 0.00000 0.00044 -0.00025 2.04155 R27 2.04793 0.00043 0.00000 0.00287 0.00287 2.05080 A1 1.86452 -0.00047 0.00000 0.02310 0.02081 1.88533 A2 2.13895 0.00330 0.00000 0.05131 0.05175 2.19071 A3 2.15909 -0.00359 0.00000 -0.04097 -0.04196 2.11713 A4 1.64396 -0.00372 0.00000 -0.06814 -0.06832 1.57563 A5 1.86663 0.00102 0.00000 0.01028 0.01011 1.87674 A6 1.85010 0.00172 0.00000 0.02086 0.02114 1.87124 A7 1.68423 0.00064 0.00000 0.00979 0.00830 1.69253 A8 2.14930 0.00312 0.00000 0.04764 0.04716 2.19647 A9 1.86633 0.00079 0.00000 0.00821 0.00768 1.87401 A10 1.85957 0.00008 0.00000 -0.00205 -0.00207 1.85750 A11 2.17341 -0.00326 0.00000 -0.03826 -0.03805 2.13535 A12 1.58735 -0.00333 0.00000 -0.06570 -0.06476 1.52260 A13 1.68798 0.00186 0.00000 0.03219 0.03160 1.71958 A14 1.83783 0.00108 0.00000 0.01144 0.00957 1.84740 A15 2.10259 -0.00029 0.00000 0.00512 0.00698 2.10957 A16 2.33787 -0.00103 0.00000 -0.01914 -0.01954 2.31833 A17 1.84184 0.00103 0.00000 0.01051 0.00847 1.85030 A18 2.11509 -0.00023 0.00000 0.00591 0.00843 2.12352 A19 2.32332 -0.00099 0.00000 -0.01903 -0.02017 2.30315 A20 1.49739 -0.00137 0.00000 -0.04205 -0.04305 1.45434 A21 1.38211 -0.00005 0.00000 -0.03127 -0.03370 1.34842 A22 1.65237 -0.00057 0.00000 -0.01418 -0.01391 1.63847 A23 1.77088 -0.00084 0.00000 -0.02601 -0.02581 1.74507 A24 1.61888 -0.00089 0.00000 -0.00475 -0.00536 1.61352 A25 2.07323 0.00171 0.00000 0.01920 0.01903 2.09226 A26 2.15581 -0.00194 0.00000 -0.01915 -0.01964 2.13618 A27 1.99367 0.00101 0.00000 0.01574 0.01548 2.00914 A28 2.06864 0.00112 0.00000 0.01406 0.01387 2.08251 A29 2.10001 0.00007 0.00000 -0.00089 -0.00127 2.09874 A30 2.10533 -0.00139 0.00000 -0.01923 -0.01965 2.08567 A31 2.06304 0.00150 0.00000 0.01591 0.01585 2.07889 A32 2.10622 -0.00160 0.00000 -0.02009 -0.02051 2.08571 A33 2.10130 -0.00013 0.00000 -0.00273 -0.00321 2.09809 A34 1.69374 -0.00162 0.00000 -0.03105 -0.03055 1.66318 A35 1.69742 0.00085 0.00000 0.00207 0.00168 1.69910 A36 1.67507 -0.00121 0.00000 -0.00854 -0.00949 1.66558 A37 2.07110 0.00168 0.00000 0.02090 0.02089 2.09198 A38 2.14602 -0.00193 0.00000 -0.01991 -0.02073 2.12528 A39 1.99441 0.00109 0.00000 0.01466 0.01481 2.00922 A40 1.79926 0.00111 0.00000 0.03447 0.03624 1.83550 A41 1.85068 -0.00042 0.00000 0.00174 0.00136 1.85204 A42 1.94452 0.00145 0.00000 0.01401 0.01421 1.95872 A43 1.87674 -0.00087 0.00000 -0.02042 -0.02004 1.85670 A44 2.12783 -0.00166 0.00000 -0.03791 -0.04084 2.08699 A45 1.84796 0.00040 0.00000 0.01085 0.01126 1.85922 A46 2.42577 -0.00104 0.00000 -0.02599 -0.02911 2.39666 A47 1.95284 0.00090 0.00000 0.01426 0.01494 1.96779 A48 1.81671 0.00190 0.00000 0.03642 0.03865 1.85536 A49 1.84183 -0.00034 0.00000 0.00105 0.00013 1.84195 A50 2.12659 -0.00210 0.00000 -0.04660 -0.05052 2.07607 A51 1.84882 0.00049 0.00000 0.00946 0.01000 1.85883 A52 1.85734 -0.00081 0.00000 -0.01118 -0.01023 1.84711 A53 2.39119 -0.00395 0.00000 -0.06205 -0.06532 2.32587 D1 0.50587 -0.00598 0.00000 -0.10440 -0.10532 0.40055 D2 -2.54374 -0.00366 0.00000 -0.07907 -0.07917 -2.62291 D3 -0.48832 0.00591 0.00000 0.10393 0.10470 -0.38362 D4 2.58119 0.00358 0.00000 0.07096 0.07062 2.65181 D5 -0.02424 -0.00030 0.00000 -0.00184 -0.00203 -0.02627 D6 2.68134 0.00010 0.00000 0.02415 0.02537 2.70671 D7 -1.81135 0.00249 0.00000 0.06214 0.06266 -1.74869 D8 -2.67691 -0.00048 0.00000 -0.02658 -0.02829 -2.70520 D9 0.02866 -0.00008 0.00000 -0.00060 -0.00089 0.02778 D10 1.81916 0.00231 0.00000 0.03740 0.03640 1.85556 D11 1.82338 -0.00220 0.00000 -0.04888 -0.04948 1.77390 D12 -1.75423 -0.00179 0.00000 -0.02290 -0.02208 -1.77631 D13 0.03627 0.00060 0.00000 0.01510 0.01521 0.05148 D14 -2.36698 -0.00580 0.00000 -0.12099 -0.12024 -2.48722 D15 0.85912 -0.00314 0.00000 -0.08412 -0.08317 0.77595 D16 0.27864 -0.00318 0.00000 -0.06331 -0.06343 0.21522 D17 -2.77844 -0.00052 0.00000 -0.02644 -0.02635 -2.80480 D18 2.18023 -0.00088 0.00000 -0.03515 -0.03524 2.14499 D19 -0.87686 0.00178 0.00000 0.00171 0.00183 -0.87503 D20 1.13824 0.00353 0.00000 0.03289 0.03279 1.17103 D21 -0.95959 0.00198 0.00000 0.01769 0.01748 -0.94211 D22 -2.97483 0.00094 0.00000 0.00395 0.00385 -2.97098 D23 -1.05411 0.00096 0.00000 -0.00116 -0.00136 -1.05547 D24 3.13125 -0.00060 0.00000 -0.01635 -0.01667 3.11458 D25 1.11601 -0.00164 0.00000 -0.03009 -0.03030 1.08571 D26 -2.96961 -0.00073 0.00000 -0.02015 -0.02017 -2.98978 D27 1.21575 -0.00229 0.00000 -0.03535 -0.03548 1.18027 D28 -0.79950 -0.00333 0.00000 -0.04909 -0.04911 -0.84860 D29 -0.32474 0.00327 0.00000 0.06415 0.06475 -0.25998 D30 2.70667 0.00057 0.00000 0.03614 0.03655 2.74322 D31 2.37324 0.00572 0.00000 0.11795 0.11725 2.49049 D32 -0.87854 0.00302 0.00000 0.08994 0.08905 -0.78949 D33 -2.23775 0.00232 0.00000 0.05268 0.05312 -2.18463 D34 0.79366 -0.00038 0.00000 0.02467 0.02492 0.81857 D35 0.97719 -0.00156 0.00000 -0.02124 -0.02118 0.95601 D36 3.08269 -0.00011 0.00000 -0.01084 -0.01031 3.07238 D37 -1.18634 0.00058 0.00000 0.00032 0.00070 -1.18564 D38 -1.20669 -0.00366 0.00000 -0.04702 -0.04792 -1.25461 D39 0.89881 -0.00221 0.00000 -0.03663 -0.03705 0.86176 D40 2.91296 -0.00152 0.00000 -0.02546 -0.02604 2.88692 D41 2.89586 -0.00003 0.00000 -0.00140 -0.00189 2.89396 D42 -1.28183 0.00142 0.00000 0.00900 0.00898 -1.27285 D43 0.73233 0.00211 0.00000 0.02016 0.01998 0.75231 D44 1.79236 -0.00298 0.00000 -0.06426 -0.06472 1.72764 D45 -1.22586 -0.00002 0.00000 -0.03287 -0.03287 -1.25872 D46 -1.68935 0.00320 0.00000 0.07505 0.07578 -1.61358 D47 1.35704 0.00024 0.00000 0.03343 0.03358 1.39061 D48 0.44088 0.00525 0.00000 0.11910 0.11851 0.55938 D49 -0.72946 -0.00562 0.00000 -0.13480 -0.13356 -0.86303 D50 -1.15017 0.00014 0.00000 -0.00811 -0.00772 -1.15789 D51 1.84695 -0.00149 0.00000 -0.05703 -0.05697 1.78998 D52 -2.99691 0.00104 0.00000 0.02603 0.02651 -2.97040 D53 0.00021 -0.00059 0.00000 -0.02289 -0.02274 -0.02253 D54 0.53286 -0.00162 0.00000 -0.02644 -0.02612 0.50674 D55 -2.75320 -0.00325 0.00000 -0.07537 -0.07537 -2.82858 D56 -1.11312 0.00028 0.00000 0.01294 0.01440 -1.09872 D57 -3.08301 0.00094 0.00000 0.02073 0.02103 -3.06198 D58 1.19756 -0.00002 0.00000 -0.00006 -0.00040 1.19716 D59 -2.81401 0.00182 0.00000 0.03584 0.03701 -2.77700 D60 1.49929 0.00248 0.00000 0.04364 0.04364 1.54293 D61 -0.50334 0.00152 0.00000 0.02285 0.02221 -0.48112 D62 0.69990 -0.00091 0.00000 -0.01562 -0.01449 0.68540 D63 -1.26999 -0.00025 0.00000 -0.00783 -0.00786 -1.27785 D64 3.01057 -0.00121 0.00000 -0.02862 -0.02929 2.98128 D65 0.01502 0.00004 0.00000 0.00308 0.00335 0.01836 D66 2.98717 -0.00146 0.00000 -0.04308 -0.04286 2.94431 D67 -2.98165 0.00155 0.00000 0.05058 0.05068 -2.93097 D68 -0.00949 0.00005 0.00000 0.00442 0.00447 -0.00502 D69 1.22054 -0.00153 0.00000 -0.01291 -0.01292 1.20761 D70 3.00554 -0.00108 0.00000 -0.02357 -0.02437 2.98116 D71 -0.55683 0.00156 0.00000 0.02410 0.02365 -0.53318 D72 -1.75212 0.00012 0.00000 0.03487 0.03534 -1.71678 D73 0.03289 0.00056 0.00000 0.02421 0.02389 0.05678 D74 2.75371 0.00321 0.00000 0.07189 0.07192 2.82562 D75 -1.26481 0.00157 0.00000 0.02171 0.02130 -1.24351 D76 1.06348 0.00101 0.00000 0.00030 -0.00267 1.06081 D77 3.01564 0.00074 0.00000 0.00291 0.00181 3.01745 D78 0.52248 -0.00171 0.00000 -0.02694 -0.02651 0.49597 D79 2.85076 -0.00228 0.00000 -0.04835 -0.05048 2.80028 D80 -1.48026 -0.00254 0.00000 -0.04575 -0.04600 -1.52626 D81 -3.02317 0.00100 0.00000 0.02068 0.02124 -3.00193 D82 -0.69489 0.00043 0.00000 -0.00074 -0.00272 -0.69762 D83 1.25728 0.00017 0.00000 0.00187 0.00175 1.25902 D84 0.86151 -0.00338 0.00000 -0.09787 -0.09719 0.76432 D85 2.81225 -0.00370 0.00000 -0.08870 -0.08796 2.72428 D86 -1.33589 -0.00522 0.00000 -0.12168 -0.11968 -1.45557 D87 -0.00790 0.00006 0.00000 0.00279 0.00296 -0.00494 D88 -2.17115 -0.00179 0.00000 -0.02370 -0.02307 -2.19422 D89 1.99054 0.00038 0.00000 0.01653 0.01662 2.00716 D90 2.12249 0.00169 0.00000 0.03434 0.03398 2.15646 D91 -0.04076 -0.00017 0.00000 0.00784 0.00795 -0.03282 D92 -2.16226 0.00201 0.00000 0.04807 0.04764 -2.11462 D93 -2.01220 -0.00039 0.00000 -0.01232 -0.01245 -2.02466 D94 2.10773 -0.00224 0.00000 -0.03881 -0.03848 2.06925 D95 -0.01377 -0.00006 0.00000 0.00142 0.00121 -0.01255 D96 -0.56700 0.00281 0.00000 0.10046 0.09855 -0.46845 D97 1.65783 0.00428 0.00000 0.11928 0.11604 1.77387 D98 -2.50791 0.00271 0.00000 0.08853 0.08640 -2.42150 Item Value Threshold Converged? Maximum Force 0.009246 0.000450 NO RMS Force 0.002346 0.000300 NO Maximum Displacement 0.133399 0.001800 NO RMS Displacement 0.033896 0.001200 NO Predicted change in Energy=-1.304717D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.209920 0.125091 0.115298 2 6 0 0.330165 0.711171 -1.090870 3 1 0 -0.037941 1.311216 -1.888437 4 6 0 0.400133 -0.652656 -1.091025 5 1 0 0.076473 -1.292625 -1.875888 6 6 0 1.476830 -1.043673 -0.134691 7 6 0 1.389048 1.216637 -0.162406 8 8 0 1.695309 -2.043971 0.473777 9 8 0 1.530672 2.262251 0.390313 10 6 0 -1.490181 -1.428997 0.164975 11 6 0 -2.389202 -0.750574 -0.593403 12 6 0 -2.387580 0.648977 -0.570505 13 6 0 -1.470012 1.296907 0.195421 14 1 0 -1.375249 -2.489625 0.038130 15 1 0 -2.970597 -1.266271 -1.333339 16 1 0 -2.964098 1.190066 -1.296099 17 1 0 -1.358794 2.362159 0.110604 18 6 0 -0.936665 -0.870796 1.467123 19 1 0 -0.015827 -1.410505 1.637361 20 1 0 -1.624080 -1.185058 2.245896 21 6 0 -0.929395 0.690707 1.484661 22 1 0 -0.004713 1.206978 1.698133 23 1 0 -1.623770 0.993512 2.261767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.309071 0.000000 3 H 3.236468 1.063799 0.000000 4 C 2.309856 1.365621 2.164386 0.000000 5 H 3.244432 2.166983 2.606384 1.063169 0.000000 6 C 1.402115 2.304039 3.303885 1.492228 2.248276 7 C 1.393709 1.496253 2.241522 2.309662 3.309875 8 O 2.257911 3.450007 4.454379 2.462081 2.950607 9 O 2.259306 2.457838 2.925357 3.459648 4.459541 10 C 4.013528 3.077519 3.719445 2.398651 2.576455 11 C 4.735079 3.127160 3.384748 2.835067 2.831632 12 C 4.677797 2.767812 2.774222 3.120342 3.397852 13 C 3.862833 2.288726 2.528537 2.992187 3.658909 14 H 4.438033 3.798444 4.466144 2.793104 2.683984 15 H 5.556276 3.855399 3.943608 3.434686 3.095107 16 H 5.467786 3.335211 2.987966 3.841319 3.967995 17 H 4.211914 2.649883 2.616352 3.691456 4.400408 18 C 3.566542 3.263557 4.102275 2.894604 3.518538 19 H 3.103012 3.473394 4.454156 2.862070 3.516438 20 H 4.577717 4.306827 5.083299 3.939026 4.460107 21 C 3.471366 2.867101 3.543658 3.194750 4.029723 22 H 2.929240 2.852455 3.588238 3.376617 4.362136 23 H 4.478691 3.890726 4.454210 4.248208 5.023688 6 7 8 9 10 6 C 0.000000 7 C 2.262184 0.000000 8 O 1.191034 3.336179 0.000000 9 O 3.347785 1.191161 4.310176 0.000000 10 C 3.006897 3.923839 3.258973 4.775106 0.000000 11 C 3.904168 4.281454 4.415312 5.040855 1.357804 12 C 4.241304 3.840794 5.001247 4.344942 2.379964 13 C 3.777720 2.882483 4.610662 3.158161 2.726148 14 H 3.202343 4.627951 3.133166 5.581105 1.074351 15 H 4.611498 5.151934 5.063711 5.973514 2.112594 16 H 5.104929 4.498427 5.941509 4.918996 3.341655 17 H 4.438539 2.989546 5.373400 2.904691 3.793822 18 C 2.901836 3.524440 3.048010 4.130769 1.521039 19 H 2.345797 3.480619 2.164069 4.175635 2.083743 20 H 3.911883 4.543896 3.859596 5.027881 2.099444 21 C 3.379393 2.892164 3.922936 3.117576 2.559140 22 H 3.258780 2.324708 3.867531 2.276269 3.391984 23 H 4.416658 3.873432 4.841436 3.881049 3.206702 11 12 13 14 15 11 C 0.000000 12 C 1.399739 0.000000 13 C 2.378935 1.359554 0.000000 14 H 2.109794 3.353516 3.790982 0.000000 15 H 1.073065 2.142428 3.340471 2.433651 0.000000 16 H 2.142515 1.073144 2.113845 4.224302 2.456628 17 H 3.353576 2.111233 1.074396 4.852353 4.224735 18 C 2.523903 2.926908 2.569167 2.203403 3.483657 19 H 3.323361 3.839446 3.394691 2.360099 4.192437 20 H 2.972508 3.446553 3.223093 2.576439 3.825000 21 C 2.920048 2.520268 1.523773 3.522179 3.992166 22 H 3.843037 3.337085 2.100793 4.277716 4.909506 23 H 3.432160 2.953621 2.094153 4.139876 4.454812 16 17 18 19 20 16 H 0.000000 17 H 2.435081 0.000000 18 C 3.999129 3.531336 0.000000 19 H 4.905146 4.285737 1.080837 0.000000 20 H 4.470189 4.148807 1.085259 1.734249 0.000000 21 C 3.481667 2.205939 1.561618 2.296305 2.140224 22 H 4.209949 2.385000 2.288896 2.618212 2.940107 23 H 3.807036 2.563379 2.139911 2.958828 2.178628 21 22 23 21 C 0.000000 22 H 1.080344 0.000000 23 H 1.085238 1.727599 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.258858 0.083849 -0.010049 2 6 0 -0.414956 -0.707832 -1.152449 3 1 0 -0.085630 -1.367045 -1.919686 4 6 0 -0.365391 0.655956 -1.202908 5 1 0 0.027851 1.235542 -2.002763 6 6 0 -1.421761 1.174458 -0.285312 7 6 0 -1.531440 -1.084395 -0.230258 8 8 0 -1.563469 2.212064 0.282010 9 8 0 -1.774431 -2.092307 0.356201 10 6 0 1.561343 1.312126 0.066213 11 6 0 2.411856 0.530336 -0.647276 12 6 0 2.287431 -0.861956 -0.574408 13 6 0 1.302329 -1.398698 0.193621 14 1 0 1.542022 2.373211 -0.100984 15 1 0 3.050078 0.965552 -1.392076 16 1 0 2.828121 -1.477840 -1.267213 17 1 0 1.100025 -2.452731 0.144486 18 6 0 0.936481 0.853287 1.374867 19 1 0 0.063292 1.476793 1.505210 20 1 0 1.633811 1.135796 2.156984 21 6 0 0.792373 -0.699945 1.448043 22 1 0 -0.177800 -1.125741 1.659243 23 1 0 1.442712 -1.032410 2.250707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2411484 0.8799554 0.6847904 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.9613213236 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001500 -0.000021 -0.006228 Ang= -0.73 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.583299778 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.006614800 -0.000287648 0.012787460 2 6 0.009145729 -0.009564721 -0.007876715 3 1 -0.002395046 0.002552848 0.003597749 4 6 0.008410945 0.008180753 -0.005487044 5 1 -0.002276100 -0.003212483 0.004218977 6 6 -0.001318854 0.003769856 -0.000884665 7 6 -0.000927575 -0.000876135 -0.001383707 8 8 0.006283263 -0.008338565 -0.011299509 9 8 0.004441517 0.006323949 -0.010082437 10 6 -0.007726551 -0.000671849 0.001813438 11 6 0.002080762 -0.010697862 0.003113309 12 6 0.002563980 0.010054493 0.002729318 13 6 -0.008043298 0.002784386 0.003491654 14 1 0.000399774 0.000162213 -0.000651717 15 1 0.001089322 -0.000130428 -0.001007220 16 1 0.000567922 0.000199426 -0.000538918 17 1 0.000462524 -0.000097302 0.000109005 18 6 -0.004764734 -0.008255508 -0.005662383 19 1 0.000592743 0.013953824 0.009545580 20 1 0.000522779 -0.002383977 -0.000463554 21 6 -0.004310128 0.006983888 -0.003401297 22 1 0.001017445 -0.012212365 0.007410709 23 1 0.000798383 0.001763208 -0.000078035 ------------------------------------------------------------------- Cartesian Forces: Max 0.013953824 RMS 0.005630609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009902766 RMS 0.001846951 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 --- -0.06123 0.00521 0.00634 0.00946 0.01036 Eigenvalues --- 0.01212 0.01430 0.01793 0.02109 0.02300 Eigenvalues --- 0.02590 0.02665 0.02749 0.03249 0.03380 Eigenvalues --- 0.03566 0.03768 0.04518 0.04876 0.05190 Eigenvalues --- 0.05225 0.06076 0.06432 0.06989 0.07151 Eigenvalues --- 0.07452 0.07921 0.08454 0.09306 0.10057 Eigenvalues --- 0.10840 0.11669 0.11986 0.14655 0.14965 Eigenvalues --- 0.15590 0.15730 0.17624 0.19395 0.19666 Eigenvalues --- 0.21001 0.23525 0.23786 0.25750 0.27827 Eigenvalues --- 0.28192 0.29809 0.30048 0.31331 0.32581 Eigenvalues --- 0.33921 0.35825 0.35826 0.35885 0.35888 Eigenvalues --- 0.36021 0.36052 0.37070 0.37076 0.53316 Eigenvalues --- 0.55586 1.01255 1.034721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D74 1 0.51763 0.46760 0.19017 -0.16499 0.15659 D8 D6 D54 R4 D60 1 -0.15155 0.14618 -0.13705 -0.13550 0.13269 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06558 0.01193 0.00861 -0.06123 2 R2 0.06002 0.00843 0.00046 0.00521 3 R3 -0.00247 -0.00512 -0.00307 0.00634 4 R4 -0.02935 -0.13550 -0.00808 0.00946 5 R5 -0.00202 -0.00321 0.00252 0.01036 6 R6 -0.19138 0.46760 0.01287 0.01212 7 R7 -0.00256 -0.00612 -0.00159 0.01430 8 R8 -0.00040 -0.00853 0.00098 0.01793 9 R9 -0.21729 0.51763 -0.00031 0.02109 10 R10 -0.01031 -0.00134 0.00061 0.02300 11 R11 -0.00335 -0.00278 -0.00079 0.02590 12 R12 0.27367 -0.11501 0.00166 0.02665 13 R13 0.24431 -0.08643 0.00257 0.02749 14 R14 -0.00110 -0.10292 0.00313 0.03249 15 R15 -0.00078 -0.00430 0.00242 0.03380 16 R16 -0.00909 -0.00476 0.00050 0.03566 17 R17 -0.30952 0.19017 0.00036 0.03768 18 R18 0.00026 0.00321 -0.00155 0.04518 19 R19 0.00155 -0.09816 0.00345 0.04876 20 R20 0.00027 0.00334 0.00399 0.05190 21 R21 -0.00078 -0.00550 0.00192 0.05225 22 R22 -0.00062 -0.00374 -0.00168 0.06076 23 R23 0.00137 -0.00035 -0.00043 0.06432 24 R24 0.00056 0.00104 0.00177 0.06989 25 R25 -0.23364 0.03454 0.00086 0.07151 26 R26 -0.00378 0.00016 0.00004 0.07452 27 R27 0.00055 0.00160 0.00115 0.07921 28 A1 0.08545 -0.04986 0.00017 0.08454 29 A2 0.07729 0.04181 0.00043 0.09306 30 A3 -0.14441 0.00853 0.00109 0.10057 31 A4 -0.06936 -0.07681 -0.00293 0.10840 32 A5 0.05128 0.01432 0.00418 0.11669 33 A6 0.04857 0.00075 -0.00001 0.11986 34 A7 0.04633 -0.06053 0.00000 0.14655 35 A8 0.07075 0.03787 0.00107 0.14965 36 A9 0.04683 0.01460 -0.00006 0.15590 37 A10 -0.00035 -0.00310 -0.00084 0.15730 38 A11 -0.13029 0.00916 -0.00023 0.17624 39 A12 -0.04496 -0.08240 -0.00257 0.19395 40 A13 0.06908 -0.05881 -0.00138 0.19666 41 A14 -0.04625 0.00168 -0.00568 0.21001 42 A15 0.02884 -0.01393 0.00666 0.23525 43 A16 0.00338 0.01053 -0.00111 0.23786 44 A17 -0.04846 0.00141 0.00272 0.25750 45 A18 0.03832 -0.01352 0.00033 0.27827 46 A19 -0.00238 0.01056 -0.00438 0.28192 47 A20 -0.08892 0.05908 0.00035 0.29809 48 A21 -0.05951 0.04616 0.00005 0.30048 49 A22 -0.01435 -0.05154 -0.00766 0.31331 50 A23 0.00165 -0.01912 0.00024 0.32581 51 A24 -0.00956 -0.07088 0.00050 0.33921 52 A25 0.08412 0.01548 0.00005 0.35825 53 A26 -0.13383 0.02621 0.00000 0.35826 54 A27 0.05407 0.00427 -0.00020 0.35885 55 A28 0.07993 0.01065 -0.00037 0.35888 56 A29 -0.02825 -0.00093 0.00002 0.36021 57 A30 -0.05605 -0.01419 -0.00032 0.36052 58 A31 0.08209 0.01199 0.00002 0.37070 59 A32 -0.05660 -0.01645 0.00036 0.37076 60 A33 -0.03111 -0.00067 -0.00295 0.53316 61 A34 -0.02916 -0.04341 -0.00004 0.55586 62 A35 0.03928 -0.03437 -0.00185 1.01255 63 A36 -0.02085 -0.05981 -0.00024 1.03472 64 A37 0.08383 0.01795 0.000001000.00000 65 A38 -0.14076 0.02264 0.000001000.00000 66 A39 0.06074 0.00864 0.000001000.00000 67 A40 -0.01957 -0.00513 0.000001000.00000 68 A41 -0.00259 -0.02188 0.000001000.00000 69 A42 0.05253 0.02153 0.000001000.00000 70 A43 -0.00713 0.00746 0.000001000.00000 71 A44 -0.01029 -0.00907 0.000001000.00000 72 A45 -0.01476 0.00410 0.000001000.00000 73 A46 -0.01767 0.07342 0.000001000.00000 74 A47 0.05701 0.02039 0.000001000.00000 75 A48 -0.01330 -0.00973 0.000001000.00000 76 A49 -0.00458 -0.01649 0.000001000.00000 77 A50 -0.02263 0.00194 0.000001000.00000 78 A51 -0.01508 0.00223 0.000001000.00000 79 A52 -0.00328 -0.00207 0.000001000.00000 80 A53 -0.06045 0.05978 0.000001000.00000 81 D1 -0.18735 0.03184 0.000001000.00000 82 D2 -0.08239 0.04363 0.000001000.00000 83 D3 0.18801 -0.02995 0.000001000.00000 84 D4 0.08051 -0.04221 0.000001000.00000 85 D5 -0.00799 -0.00911 0.000001000.00000 86 D6 -0.07335 0.14618 0.000001000.00000 87 D7 0.02180 0.08490 0.000001000.00000 88 D8 0.06839 -0.15155 0.000001000.00000 89 D9 0.00304 0.00374 0.000001000.00000 90 D10 0.09819 -0.05754 0.000001000.00000 91 D11 -0.02301 -0.08968 0.000001000.00000 92 D12 -0.08837 0.06561 0.000001000.00000 93 D13 0.00678 0.00433 0.000001000.00000 94 D14 -0.11706 -0.12127 0.000001000.00000 95 D15 0.00306 -0.10503 0.000001000.00000 96 D16 -0.12184 0.02447 0.000001000.00000 97 D17 -0.00172 0.04071 0.000001000.00000 98 D18 -0.03896 0.00565 0.000001000.00000 99 D19 0.08116 0.02189 0.000001000.00000 100 D20 0.15248 0.00205 0.000001000.00000 101 D21 0.06525 -0.00101 0.000001000.00000 102 D22 0.00046 0.00740 0.000001000.00000 103 D23 0.08489 -0.01278 0.000001000.00000 104 D24 -0.00235 -0.01583 0.000001000.00000 105 D25 -0.06714 -0.00742 0.000001000.00000 106 D26 0.00011 -0.00549 0.000001000.00000 107 D27 -0.08712 -0.00855 0.000001000.00000 108 D28 -0.15191 -0.00014 0.000001000.00000 109 D29 0.11911 -0.03057 0.000001000.00000 110 D30 -0.00210 -0.04692 0.000001000.00000 111 D31 0.11197 0.12622 0.000001000.00000 112 D32 -0.00924 0.10987 0.000001000.00000 113 D33 0.07973 -0.00836 0.000001000.00000 114 D34 -0.04148 -0.02472 0.000001000.00000 115 D35 -0.08615 0.00271 0.000001000.00000 116 D36 -0.00254 0.00239 0.000001000.00000 117 D37 0.05098 -0.01116 0.000001000.00000 118 D38 -0.14580 -0.00942 0.000001000.00000 119 D39 -0.06220 -0.00973 0.000001000.00000 120 D40 -0.00868 -0.02328 0.000001000.00000 121 D41 -0.00996 -0.00437 0.000001000.00000 122 D42 0.07364 -0.00468 0.000001000.00000 123 D43 0.12716 -0.01823 0.000001000.00000 124 D44 -0.10584 -0.00689 0.000001000.00000 125 D45 0.03510 0.01011 0.000001000.00000 126 D46 0.09100 0.02285 0.000001000.00000 127 D47 -0.05013 0.00568 0.000001000.00000 128 D48 0.10448 -0.02115 0.000001000.00000 129 D49 -0.09160 -0.03466 0.000001000.00000 130 D50 0.02198 -0.02280 0.000001000.00000 131 D51 -0.00992 -0.05074 0.000001000.00000 132 D52 0.01099 0.02770 0.000001000.00000 133 D53 -0.02091 -0.00024 0.000001000.00000 134 D54 -0.01574 -0.13705 0.000001000.00000 135 D55 -0.04765 -0.16499 0.000001000.00000 136 D56 -0.02247 0.02589 0.000001000.00000 137 D57 -0.00510 0.02875 0.000001000.00000 138 D58 -0.01320 0.02566 0.000001000.00000 139 D59 0.01566 0.12983 0.000001000.00000 140 D60 0.03303 0.13269 0.000001000.00000 141 D61 0.02494 0.12960 0.000001000.00000 142 D62 -0.01745 -0.02944 0.000001000.00000 143 D63 -0.00008 -0.02658 0.000001000.00000 144 D64 -0.00817 -0.02967 0.000001000.00000 145 D65 0.00549 0.00275 0.000001000.00000 146 D66 -0.02746 -0.02395 0.000001000.00000 147 D67 0.03418 0.02902 0.000001000.00000 148 D68 0.00123 0.00232 0.000001000.00000 149 D69 -0.05909 0.03292 0.000001000.00000 150 D70 -0.01285 -0.02983 0.000001000.00000 151 D71 0.01277 0.12773 0.000001000.00000 152 D72 -0.02283 0.06179 0.000001000.00000 153 D73 0.02341 -0.00097 0.000001000.00000 154 D74 0.04903 0.15659 0.000001000.00000 155 D75 0.05106 -0.02790 0.000001000.00000 156 D76 0.05393 -0.01764 0.000001000.00000 157 D77 0.04270 -0.03111 0.000001000.00000 158 D78 -0.02559 -0.11368 0.000001000.00000 159 D79 -0.02273 -0.10342 0.000001000.00000 160 D80 -0.03395 -0.11689 0.000001000.00000 161 D81 0.00611 0.03862 0.000001000.00000 162 D82 0.00897 0.04887 0.000001000.00000 163 D83 -0.00225 0.03541 0.000001000.00000 164 D84 -0.08434 0.08904 0.000001000.00000 165 D85 -0.09859 0.06539 0.000001000.00000 166 D86 -0.13116 0.07094 0.000001000.00000 167 D87 -0.00101 -0.00886 0.000001000.00000 168 D88 -0.01676 -0.01635 0.000001000.00000 169 D89 0.01433 -0.01667 0.000001000.00000 170 D90 0.01205 -0.00357 0.000001000.00000 171 D91 -0.00370 -0.01106 0.000001000.00000 172 D92 0.02739 -0.01137 0.000001000.00000 173 D93 -0.01673 0.00365 0.000001000.00000 174 D94 -0.03248 -0.00383 0.000001000.00000 175 D95 -0.00139 -0.00415 0.000001000.00000 176 D96 0.05107 -0.03804 0.000001000.00000 177 D97 0.10015 -0.01700 0.000001000.00000 178 D98 0.06327 -0.01449 0.000001000.00000 RFO step: Lambda0=1.187188983D-03 Lambda=-1.26858514D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.02991544 RMS(Int)= 0.00195124 Iteration 2 RMS(Cart)= 0.00139330 RMS(Int)= 0.00103436 Iteration 3 RMS(Cart)= 0.00000729 RMS(Int)= 0.00103435 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64961 -0.00159 0.00000 -0.00707 -0.00572 2.64390 R2 2.63373 -0.00137 0.00000 -0.00618 -0.00489 2.62883 R3 2.01029 -0.00043 0.00000 -0.00163 -0.00163 2.00866 R4 2.58065 -0.00393 0.00000 0.01568 0.01515 2.59580 R5 2.82751 -0.00152 0.00000 -0.00989 -0.00995 2.81756 R6 4.32507 0.00628 0.00000 -0.05969 -0.06085 4.26421 R7 2.00910 -0.00049 0.00000 -0.00141 -0.00141 2.00769 R8 2.81990 -0.00150 0.00000 -0.00858 -0.00879 2.81111 R9 4.53279 0.00515 0.00000 -0.09077 -0.09113 4.44166 R10 2.25073 -0.00050 0.00000 0.00067 0.00205 2.25277 R11 2.25097 -0.00163 0.00000 0.00033 0.00221 2.25318 R12 4.08950 0.00735 0.00000 0.15511 0.15494 4.24444 R13 4.30152 0.00703 0.00000 0.16041 0.16016 4.46169 R14 2.56588 -0.00402 0.00000 0.00835 0.00880 2.57468 R15 2.03023 -0.00004 0.00000 0.00015 0.00015 2.03038 R16 2.87435 -0.00119 0.00000 -0.00619 -0.00614 2.86821 R17 2.64512 0.00990 0.00000 0.00455 0.00532 2.65044 R18 2.02780 0.00017 0.00000 0.00025 0.00025 2.02805 R19 2.56918 -0.00323 0.00000 0.01035 0.01066 2.57984 R20 2.02795 0.00016 0.00000 0.00037 0.00037 2.02832 R21 2.03031 -0.00006 0.00000 0.00015 0.00015 2.03047 R22 2.87951 -0.00109 0.00000 -0.00554 -0.00578 2.87374 R23 2.04249 0.00005 0.00000 0.00012 -0.00033 2.04216 R24 2.05084 0.00003 0.00000 0.00118 0.00118 2.05202 R25 2.95103 0.00287 0.00000 0.00839 0.00652 2.95755 R26 2.04155 0.00034 0.00000 0.00083 0.00044 2.04200 R27 2.05080 -0.00007 0.00000 0.00043 0.00043 2.05124 A1 1.88533 -0.00079 0.00000 0.02560 0.02310 1.90843 A2 2.19071 0.00122 0.00000 0.02450 0.02472 2.21542 A3 2.11713 -0.00119 0.00000 -0.01920 -0.01924 2.09789 A4 1.57563 -0.00112 0.00000 -0.02958 -0.02940 1.54623 A5 1.87674 0.00037 0.00000 0.00386 0.00374 1.88047 A6 1.87124 0.00091 0.00000 0.01181 0.01205 1.88329 A7 1.69253 -0.00077 0.00000 -0.00197 -0.00334 1.68918 A8 2.19647 0.00125 0.00000 0.02406 0.02411 2.22057 A9 1.87401 0.00009 0.00000 0.00318 0.00278 1.87678 A10 1.85750 0.00062 0.00000 0.00175 0.00176 1.85927 A11 2.13535 -0.00108 0.00000 -0.02075 -0.02038 2.11497 A12 1.52260 -0.00135 0.00000 -0.03428 -0.03369 1.48891 A13 1.71958 0.00016 0.00000 0.01906 0.01818 1.73776 A14 1.84740 0.00119 0.00000 0.00953 0.00758 1.85498 A15 2.10957 -0.00084 0.00000 0.00831 0.01115 2.12072 A16 2.31833 -0.00037 0.00000 -0.01745 -0.01840 2.29993 A17 1.85030 0.00091 0.00000 0.00821 0.00608 1.85638 A18 2.12352 -0.00079 0.00000 0.00685 0.01006 2.13358 A19 2.30315 -0.00015 0.00000 -0.01598 -0.01715 2.28599 A20 1.45434 -0.00074 0.00000 -0.05294 -0.05425 1.40009 A21 1.34842 -0.00012 0.00000 -0.04988 -0.05188 1.29653 A22 1.63847 -0.00016 0.00000 -0.00091 -0.00023 1.63823 A23 1.74507 -0.00024 0.00000 -0.02258 -0.02276 1.72231 A24 1.61352 -0.00031 0.00000 0.01363 0.01307 1.62659 A25 2.09226 0.00031 0.00000 0.00698 0.00708 2.09934 A26 2.13618 -0.00060 0.00000 -0.01484 -0.01512 2.12106 A27 2.00914 0.00050 0.00000 0.01059 0.01080 2.01994 A28 2.08251 -0.00026 0.00000 0.00309 0.00282 2.08533 A29 2.09874 -0.00019 0.00000 -0.00499 -0.00509 2.09365 A30 2.08567 0.00031 0.00000 -0.00396 -0.00419 2.08148 A31 2.07889 0.00005 0.00000 0.00457 0.00415 2.08303 A32 2.08571 0.00013 0.00000 -0.00437 -0.00446 2.08124 A33 2.09809 -0.00032 0.00000 -0.00614 -0.00614 2.09194 A34 1.66318 -0.00078 0.00000 -0.01669 -0.01584 1.64734 A35 1.69910 0.00040 0.00000 -0.00053 -0.00102 1.69808 A36 1.66558 -0.00034 0.00000 0.01062 0.00990 1.67548 A37 2.09198 0.00038 0.00000 0.00900 0.00921 2.10120 A38 2.12528 -0.00068 0.00000 -0.01404 -0.01431 2.11097 A39 2.00922 0.00057 0.00000 0.00757 0.00770 2.01692 A40 1.83550 0.00121 0.00000 0.03149 0.03359 1.86909 A41 1.85204 -0.00057 0.00000 0.00370 0.00314 1.85518 A42 1.95872 0.00104 0.00000 0.00582 0.00587 1.96459 A43 1.85670 -0.00022 0.00000 -0.00890 -0.00826 1.84844 A44 2.08699 -0.00224 0.00000 -0.04100 -0.04420 2.04279 A45 1.85922 0.00082 0.00000 0.01183 0.01260 1.87182 A46 2.39666 -0.00141 0.00000 -0.04081 -0.04365 2.35301 A47 1.96779 0.00043 0.00000 0.00435 0.00491 1.97269 A48 1.85536 0.00168 0.00000 0.03161 0.03353 1.88889 A49 1.84195 -0.00042 0.00000 0.00322 0.00219 1.84414 A50 2.07607 -0.00226 0.00000 -0.04346 -0.04705 2.02902 A51 1.85883 0.00088 0.00000 0.01096 0.01184 1.87067 A52 1.84711 -0.00025 0.00000 -0.00322 -0.00210 1.84501 A53 2.32587 -0.00313 0.00000 -0.06676 -0.06915 2.25673 D1 0.40055 -0.00396 0.00000 -0.10624 -0.10704 0.29351 D2 -2.62291 -0.00378 0.00000 -0.10772 -0.10798 -2.73089 D3 -0.38362 0.00382 0.00000 0.10518 0.10585 -0.27777 D4 2.65181 0.00358 0.00000 0.09626 0.09614 2.74795 D5 -0.02627 -0.00011 0.00000 0.00166 0.00166 -0.02461 D6 2.70671 0.00020 0.00000 0.01180 0.01252 2.71923 D7 -1.74869 0.00066 0.00000 0.03502 0.03468 -1.71401 D8 -2.70520 -0.00062 0.00000 -0.01200 -0.01295 -2.71815 D9 0.02778 -0.00031 0.00000 -0.00186 -0.00208 0.02569 D10 1.85556 0.00015 0.00000 0.02136 0.02008 1.87564 D11 1.77390 -0.00026 0.00000 -0.01602 -0.01554 1.75836 D12 -1.77631 0.00004 0.00000 -0.00588 -0.00468 -1.78098 D13 0.05148 0.00051 0.00000 0.01734 0.01748 0.06896 D14 -2.48722 -0.00314 0.00000 -0.09113 -0.09115 -2.57838 D15 0.77595 -0.00283 0.00000 -0.08317 -0.08285 0.69310 D16 0.21522 -0.00191 0.00000 -0.06456 -0.06424 0.15098 D17 -2.80480 -0.00160 0.00000 -0.05661 -0.05594 -2.86073 D18 2.14499 -0.00113 0.00000 -0.05163 -0.05159 2.09339 D19 -0.87503 -0.00082 0.00000 -0.04367 -0.04329 -0.91832 D20 1.17103 0.00078 0.00000 0.00651 0.00672 1.17775 D21 -0.94211 0.00048 0.00000 0.00082 0.00067 -0.94144 D22 -2.97098 -0.00010 0.00000 -0.00886 -0.00895 -2.97993 D23 -1.05547 -0.00031 0.00000 -0.01105 -0.01109 -1.06656 D24 3.11458 -0.00062 0.00000 -0.01674 -0.01715 3.09743 D25 1.08571 -0.00120 0.00000 -0.02641 -0.02677 1.05894 D26 -2.98978 -0.00065 0.00000 -0.01740 -0.01686 -3.00664 D27 1.18027 -0.00095 0.00000 -0.02309 -0.02291 1.15735 D28 -0.84860 -0.00153 0.00000 -0.03276 -0.03253 -0.88114 D29 -0.25998 0.00235 0.00000 0.06728 0.06736 -0.19262 D30 2.74322 0.00212 0.00000 0.07197 0.07167 2.81490 D31 2.49049 0.00329 0.00000 0.08953 0.08970 2.58018 D32 -0.78949 0.00307 0.00000 0.09422 0.09401 -0.69548 D33 -2.18463 0.00159 0.00000 0.05710 0.05745 -2.12718 D34 0.81857 0.00136 0.00000 0.06179 0.06177 0.88034 D35 0.95601 -0.00016 0.00000 -0.01628 -0.01614 0.93987 D36 3.07238 0.00008 0.00000 -0.01350 -0.01300 3.05938 D37 -1.18564 0.00049 0.00000 -0.00272 -0.00234 -1.18799 D38 -1.25461 -0.00112 0.00000 -0.03056 -0.03093 -1.28554 D39 0.86176 -0.00089 0.00000 -0.02779 -0.02779 0.83397 D40 2.88692 -0.00047 0.00000 -0.01700 -0.01714 2.86979 D41 2.89396 0.00017 0.00000 -0.00525 -0.00573 2.88823 D42 -1.27285 0.00040 0.00000 -0.00247 -0.00259 -1.27544 D43 0.75231 0.00082 0.00000 0.00831 0.00807 0.76037 D44 1.72764 -0.00180 0.00000 -0.05890 -0.05929 1.66835 D45 -1.25872 -0.00168 0.00000 -0.06381 -0.06345 -1.32217 D46 -1.61358 0.00225 0.00000 0.07347 0.07366 -1.53991 D47 1.39061 0.00200 0.00000 0.06421 0.06360 1.45421 D48 0.55938 0.00385 0.00000 0.10832 0.10707 0.66645 D49 -0.86303 -0.00360 0.00000 -0.11048 -0.10839 -0.97142 D50 -1.15789 0.00034 0.00000 -0.00211 -0.00140 -1.15929 D51 1.78998 -0.00045 0.00000 -0.03705 -0.03670 1.75328 D52 -2.97040 0.00065 0.00000 0.02344 0.02401 -2.94639 D53 -0.02253 -0.00014 0.00000 -0.01150 -0.01130 -0.03383 D54 0.50674 -0.00021 0.00000 0.01164 0.01197 0.51871 D55 -2.82858 -0.00100 0.00000 -0.02330 -0.02333 -2.85191 D56 -1.09872 0.00060 0.00000 0.01398 0.01613 -1.08259 D57 -3.06198 0.00058 0.00000 0.00904 0.00945 -3.05253 D58 1.19716 -0.00061 0.00000 -0.01037 -0.01075 1.18641 D59 -2.77700 0.00106 0.00000 0.00796 0.00993 -2.76707 D60 1.54293 0.00103 0.00000 0.00302 0.00325 1.54618 D61 -0.48112 -0.00016 0.00000 -0.01639 -0.01695 -0.49807 D62 0.68540 0.00026 0.00000 -0.00297 -0.00121 0.68419 D63 -1.27785 0.00023 0.00000 -0.00791 -0.00789 -1.28575 D64 2.98128 -0.00095 0.00000 -0.02732 -0.02809 2.95319 D65 0.01836 0.00005 0.00000 0.00202 0.00212 0.02048 D66 2.94431 -0.00073 0.00000 -0.02954 -0.02988 2.91443 D67 -2.93097 0.00089 0.00000 0.03682 0.03728 -2.89369 D68 -0.00502 0.00011 0.00000 0.00526 0.00528 0.00026 D69 1.20761 -0.00086 0.00000 -0.01075 -0.01125 1.19636 D70 2.98116 -0.00078 0.00000 -0.01955 -0.02023 2.96093 D71 -0.53318 0.00018 0.00000 -0.00985 -0.01025 -0.54342 D72 -1.71678 -0.00013 0.00000 0.02081 0.02072 -1.69605 D73 0.05678 -0.00005 0.00000 0.01200 0.01175 0.06852 D74 2.82562 0.00091 0.00000 0.02171 0.02173 2.84735 D75 -1.24351 0.00114 0.00000 0.01938 0.01936 -1.22415 D76 1.06081 -0.00014 0.00000 -0.00893 -0.01184 1.04897 D77 3.01745 0.00011 0.00000 0.00207 0.00121 3.01866 D78 0.49597 -0.00014 0.00000 0.00346 0.00394 0.49990 D79 2.80028 -0.00142 0.00000 -0.02484 -0.02726 2.77302 D80 -1.52626 -0.00117 0.00000 -0.01384 -0.01421 -1.54047 D81 -3.00193 0.00076 0.00000 0.01330 0.01406 -2.98788 D82 -0.69762 -0.00053 0.00000 -0.01500 -0.01714 -0.71476 D83 1.25902 -0.00028 0.00000 -0.00400 -0.00409 1.25493 D84 0.76432 -0.00246 0.00000 -0.09929 -0.09836 0.66596 D85 2.72428 -0.00268 0.00000 -0.08531 -0.08380 2.64048 D86 -1.45557 -0.00328 0.00000 -0.10465 -0.10237 -1.55794 D87 -0.00494 0.00011 0.00000 0.00795 0.00813 0.00318 D88 -2.19422 -0.00072 0.00000 -0.00297 -0.00267 -2.19689 D89 2.00716 0.00037 0.00000 0.02073 0.02069 2.02785 D90 2.15646 0.00089 0.00000 0.02320 0.02331 2.17978 D91 -0.03282 0.00006 0.00000 0.01228 0.01251 -0.02030 D92 -2.11462 0.00115 0.00000 0.03598 0.03587 -2.07875 D93 -2.02466 -0.00024 0.00000 -0.00661 -0.00650 -2.03115 D94 2.06925 -0.00107 0.00000 -0.01753 -0.01730 2.05195 D95 -0.01255 0.00002 0.00000 0.00617 0.00606 -0.00649 D96 -0.46845 0.00181 0.00000 0.09291 0.09105 -0.37740 D97 1.77387 0.00216 0.00000 0.09335 0.09032 1.86419 D98 -2.42150 0.00167 0.00000 0.07730 0.07500 -2.34651 Item Value Threshold Converged? Maximum Force 0.009903 0.000450 NO RMS Force 0.001847 0.000300 NO Maximum Displacement 0.143750 0.001800 NO RMS Displacement 0.030047 0.001200 NO Predicted change in Energy=-7.322621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.154781 0.132452 0.171631 2 6 0 0.302268 0.703851 -1.080808 3 1 0 -0.086770 1.316187 -1.857678 4 6 0 0.378961 -0.667610 -1.070847 5 1 0 0.044225 -1.335611 -1.826139 6 6 0 1.469891 -1.048622 -0.134050 7 6 0 1.367632 1.225093 -0.177288 8 8 0 1.719004 -2.074460 0.419792 9 8 0 1.518711 2.300837 0.314244 10 6 0 -1.474301 -1.432060 0.156156 11 6 0 -2.375080 -0.744114 -0.599907 12 6 0 -2.374075 0.658099 -0.569068 13 6 0 -1.453703 1.309801 0.200320 14 1 0 -1.340049 -2.488220 0.011569 15 1 0 -2.931365 -1.251578 -1.364619 16 1 0 -2.929952 1.199335 -1.310770 17 1 0 -1.326500 2.373061 0.112010 18 6 0 -0.945643 -0.873584 1.464710 19 1 0 -0.011285 -1.376193 1.670115 20 1 0 -1.635679 -1.200988 2.236592 21 6 0 -0.931970 0.691253 1.487865 22 1 0 0.012744 1.157511 1.728209 23 1 0 -1.621400 1.006476 2.264757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308009 0.000000 3 H 3.247133 1.062936 0.000000 4 C 2.310279 1.373639 2.184367 0.000000 5 H 3.255878 2.186665 2.655218 1.062422 0.000000 6 C 1.399090 2.308865 3.314575 1.487577 2.231154 7 C 1.391119 1.490988 2.224251 2.314788 3.320741 8 O 2.263172 3.460918 4.465891 2.448867 2.897411 9 O 2.264247 2.444642 2.874779 3.468312 4.469799 10 C 3.951984 3.041117 3.678809 2.350426 2.498944 11 C 4.677957 3.081567 3.326138 2.795063 2.776067 12 C 4.619034 2.725212 2.706541 3.096529 3.376875 13 C 3.795805 2.256523 2.470608 2.980717 3.653564 14 H 4.371199 3.752307 4.420216 2.727864 2.573305 15 H 5.490400 3.789543 3.863710 3.374253 3.012341 16 H 5.402801 3.278052 2.897662 3.806829 3.941736 17 H 4.140435 2.619535 2.556088 3.681498 4.403357 18 C 3.506678 3.244263 4.070752 2.868109 3.467419 19 H 3.035343 3.463016 4.438461 2.857841 3.496930 20 H 4.517711 4.288262 5.049588 3.909273 4.398407 21 C 3.401877 2.849840 3.506789 3.179946 4.005466 22 H 2.839367 2.860107 3.590776 3.361531 4.341663 23 H 4.405069 3.871032 4.409703 4.234414 4.999511 6 7 8 9 10 6 C 0.000000 7 C 2.276424 0.000000 8 O 1.192117 3.371501 0.000000 9 O 3.379679 1.192331 4.381151 0.000000 10 C 2.983205 3.904899 3.267932 4.787237 0.000000 11 C 3.885041 4.250209 4.423927 5.026829 1.362462 12 C 4.228264 3.804648 5.019763 4.316551 2.388370 13 C 3.771123 2.847752 4.644078 3.135343 2.742295 14 H 3.160603 4.599554 3.113784 5.585624 1.074431 15 H 4.574554 5.101474 5.048484 5.936448 2.113851 16 H 5.079035 4.444622 5.943515 4.862569 3.345898 17 H 4.425863 2.942765 5.399099 2.853303 3.808247 18 C 2.901978 3.528717 3.103917 4.180139 1.517791 19 H 2.357159 3.475773 2.246060 4.207116 2.106088 20 H 3.909952 4.553302 3.913772 5.090027 2.099441 21 C 3.380342 2.888925 3.977136 3.158162 2.564377 22 H 3.233931 2.339061 3.881870 2.361023 3.374690 23 H 4.419704 3.865965 4.904525 3.916653 3.227119 11 12 13 14 15 11 C 0.000000 12 C 1.402553 0.000000 13 C 2.389114 1.365195 0.000000 14 H 2.118277 3.362391 3.804407 0.000000 15 H 1.073200 2.142508 3.345622 2.440382 0.000000 16 H 2.142476 1.073339 2.115397 4.227816 2.451505 17 H 3.364986 2.121881 1.074477 4.862338 4.230135 18 C 2.514497 2.919371 2.573709 2.207765 3.477223 19 H 3.337671 3.838627 3.384587 2.398540 4.213313 20 H 2.966677 3.445746 3.237836 2.587487 3.827543 21 C 2.915756 2.512318 1.520717 3.529168 3.988588 22 H 3.839011 3.350194 2.123230 4.250677 4.902762 23 H 3.440770 2.952702 2.093330 4.167603 4.470703 16 17 18 19 20 16 H 0.000000 17 H 2.443971 0.000000 18 C 3.992212 3.537733 0.000000 19 H 4.902818 4.267831 1.080662 0.000000 20 H 4.474423 4.169325 1.085885 1.729233 0.000000 21 C 3.475979 2.208418 1.565068 2.270508 2.153224 22 H 4.230437 2.425538 2.261257 2.534483 2.922032 23 H 3.812334 2.566873 2.152057 2.936525 2.207690 21 22 23 21 C 0.000000 22 H 1.080577 0.000000 23 H 1.085467 1.726592 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.210687 0.064972 0.054826 2 6 0 -0.389154 -0.703636 -1.136042 3 1 0 -0.037890 -1.375119 -1.881398 4 6 0 -0.352634 0.668871 -1.178192 5 1 0 0.049734 1.277759 -1.950264 6 6 0 -1.425270 1.173492 -0.279473 7 6 0 -1.510130 -1.100950 -0.236821 8 8 0 -1.598949 2.236781 0.230817 9 8 0 -1.758334 -2.141061 0.290641 10 6 0 1.534752 1.325863 0.058996 11 6 0 2.389314 0.538049 -0.651903 12 6 0 2.272096 -0.857167 -0.569510 13 6 0 1.287272 -1.401412 0.203585 14 1 0 1.490723 2.383123 -0.127184 15 1 0 2.999371 0.968585 -1.422764 16 1 0 2.794828 -1.470126 -1.278797 17 1 0 1.074429 -2.453323 0.151779 18 6 0 0.938130 0.863160 1.375673 19 1 0 0.044833 1.447980 1.542517 20 1 0 1.638673 1.162484 2.149488 21 6 0 0.795016 -0.693273 1.456104 22 1 0 -0.189150 -1.071172 1.693291 23 1 0 1.441858 -1.033709 2.258561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2280804 0.8949571 0.6862493 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2196852774 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000267 0.000716 -0.003261 Ang= -0.38 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.590608968 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002852121 -0.000191074 0.011040505 2 6 0.007595378 -0.010723245 -0.007797224 3 1 -0.000426010 0.000018268 0.000506076 4 6 0.005935826 0.010844776 -0.005570269 5 1 -0.000465701 -0.000518589 0.001112381 6 6 -0.004963338 0.003503144 0.001255161 7 6 -0.004440788 -0.001348325 0.001274711 8 8 0.007026124 -0.004272512 -0.009617033 9 8 0.006235274 0.002796313 -0.008967862 10 6 -0.004394490 0.003403360 0.000361682 11 6 0.002305436 -0.006118652 0.002806019 12 6 0.002868697 0.005722826 0.002728193 13 6 -0.005130561 -0.002726813 0.001483171 14 1 -0.000592261 0.000384651 0.000061665 15 1 -0.000135986 0.000106271 -0.000128833 16 1 -0.000480076 -0.000028417 0.000196954 17 1 -0.000260508 -0.000487419 0.000156083 18 6 -0.004057349 -0.005227425 -0.001108708 19 1 -0.000428167 0.009826455 0.005847508 20 1 0.000011770 -0.000751027 -0.000553746 21 6 -0.003491616 0.003289796 0.000498262 22 1 -0.000423840 -0.007963406 0.004287965 23 1 0.000564309 0.000461044 0.000127339 ------------------------------------------------------------------- Cartesian Forces: Max 0.011040505 RMS 0.004420378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009747567 RMS 0.001649591 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 --- -0.05882 0.00528 0.00584 0.00749 0.01031 Eigenvalues --- 0.01100 0.01410 0.01762 0.02118 0.02324 Eigenvalues --- 0.02622 0.02660 0.02817 0.03288 0.03475 Eigenvalues --- 0.03523 0.03705 0.04486 0.04937 0.05192 Eigenvalues --- 0.05381 0.06283 0.06487 0.07022 0.07137 Eigenvalues --- 0.07503 0.08027 0.08501 0.09418 0.10010 Eigenvalues --- 0.10689 0.11623 0.12091 0.14541 0.14871 Eigenvalues --- 0.15489 0.15634 0.18005 0.19456 0.19601 Eigenvalues --- 0.20844 0.23484 0.23765 0.25724 0.27783 Eigenvalues --- 0.28562 0.29806 0.30059 0.31336 0.32628 Eigenvalues --- 0.33965 0.35825 0.35826 0.35885 0.35888 Eigenvalues --- 0.36021 0.36053 0.37070 0.37076 0.53265 Eigenvalues --- 0.56164 1.00931 1.033301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D74 1 0.50444 0.45788 0.19186 -0.17425 0.16588 D8 D6 D31 D14 D54 1 -0.16063 0.15526 0.14450 -0.14078 -0.13851 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06050 0.01044 0.00711 -0.05882 2 R2 0.05597 0.00681 0.00142 0.00528 3 R3 -0.00091 -0.00534 -0.00699 0.00584 4 R4 -0.01244 -0.12955 0.00845 0.00749 5 R5 -0.00077 -0.00437 0.00161 0.01031 6 R6 -0.23435 0.45788 -0.00352 0.01100 7 R7 -0.00093 -0.00626 -0.00131 0.01410 8 R8 0.00159 -0.00933 -0.00069 0.01762 9 R9 -0.26488 0.50444 -0.00013 0.02118 10 R10 -0.00722 -0.00158 0.00024 0.02324 11 R11 0.00058 -0.00273 -0.00033 0.02622 12 R12 0.30709 -0.09231 0.00111 0.02660 13 R13 0.27130 -0.06245 0.00123 0.02817 14 R14 0.01211 -0.10042 0.00117 0.03288 15 R15 -0.00027 -0.00419 0.00066 0.03475 16 R16 -0.00633 -0.00553 0.00073 0.03523 17 R17 -0.28562 0.19186 0.00024 0.03705 18 R18 0.00010 0.00327 0.00120 0.04486 19 R19 0.01396 -0.09521 0.00116 0.04937 20 R20 0.00010 0.00343 0.00183 0.05192 21 R21 -0.00027 -0.00538 -0.00004 0.05381 22 R22 0.00179 -0.00413 -0.00054 0.06283 23 R23 -0.00018 0.00015 -0.00032 0.06487 24 R24 0.00023 0.00138 0.00017 0.07022 25 R25 -0.21456 0.03904 0.00023 0.07137 26 R26 -0.00466 0.00017 -0.00018 0.07503 27 R27 0.00020 0.00181 -0.00187 0.08027 28 A1 0.07498 -0.04345 -0.00033 0.08501 29 A2 0.06515 0.04700 0.00253 0.09418 30 A3 -0.13371 0.00266 0.00309 0.10010 31 A4 -0.05196 -0.08620 -0.00264 0.10689 32 A5 0.04391 0.01512 0.00570 0.11623 33 A6 0.04719 0.00282 0.00019 0.12091 34 A7 0.04968 -0.06073 0.00025 0.14541 35 A8 0.05924 0.04201 -0.00137 0.14871 36 A9 0.03869 0.01522 -0.00013 0.15489 37 A10 0.00240 -0.00353 -0.00001 0.15634 38 A11 -0.11984 0.00443 0.00006 0.18005 39 A12 -0.02632 -0.09208 0.00028 0.19456 40 A13 0.07253 -0.05480 -0.00033 0.19601 41 A14 -0.04499 0.00346 -0.00465 0.20844 42 A15 0.03197 -0.01339 0.00047 0.23484 43 A16 0.00113 0.00823 -0.00001 0.23765 44 A17 -0.04773 0.00300 -0.00089 0.25724 45 A18 0.04134 -0.01294 -0.00012 0.27783 46 A19 -0.00547 0.00795 -0.00727 0.28562 47 A20 -0.09631 0.04904 0.00059 0.29806 48 A21 -0.06727 0.03511 0.00395 0.30059 49 A22 -0.00447 -0.05511 -0.01021 0.31336 50 A23 0.00854 -0.02310 0.00028 0.32628 51 A24 0.00220 -0.06993 -0.00002 0.33965 52 A25 0.07450 0.01628 -0.00005 0.35825 53 A26 -0.12799 0.02496 -0.00016 0.35826 54 A27 0.04964 0.00521 -0.00011 0.35885 55 A28 0.06949 0.01263 -0.00004 0.35888 56 A29 -0.02508 -0.00323 0.00002 0.36021 57 A30 -0.04749 -0.01617 -0.00102 0.36053 58 A31 0.07117 0.01443 0.00002 0.37070 59 A32 -0.04743 -0.01862 0.00029 0.37076 60 A33 -0.02769 -0.00314 -0.00379 0.53265 61 A34 -0.01981 -0.04876 -0.00003 0.56164 62 A35 0.04405 -0.03500 -0.00299 1.00931 63 A36 -0.01121 -0.05956 -0.00095 1.03330 64 A37 0.07453 0.01936 0.000001000.00000 65 A38 -0.13462 0.02070 0.000001000.00000 66 A39 0.05523 0.01006 0.000001000.00000 67 A40 -0.00983 -0.00136 0.000001000.00000 68 A41 -0.00116 -0.02146 0.000001000.00000 69 A42 0.04636 0.02341 0.000001000.00000 70 A43 -0.00510 0.00406 0.000001000.00000 71 A44 -0.02202 -0.01258 0.000001000.00000 72 A45 -0.00956 0.00533 0.000001000.00000 73 A46 -0.03911 0.07008 0.000001000.00000 74 A47 0.05163 0.02242 0.000001000.00000 75 A48 -0.00385 -0.00520 0.000001000.00000 76 A49 -0.00414 -0.01655 0.000001000.00000 77 A50 -0.03519 -0.00414 0.000001000.00000 78 A51 -0.00955 0.00351 0.000001000.00000 79 A52 0.00007 -0.00310 0.000001000.00000 80 A53 -0.07419 0.04856 0.000001000.00000 81 D1 -0.19265 0.01578 0.000001000.00000 82 D2 -0.10030 0.02804 0.000001000.00000 83 D3 0.19209 -0.01388 0.000001000.00000 84 D4 0.09631 -0.02899 0.000001000.00000 85 D5 -0.00599 -0.00915 0.000001000.00000 86 D6 -0.09419 0.15526 0.000001000.00000 87 D7 0.00364 0.09839 0.000001000.00000 88 D8 0.08896 -0.16063 0.000001000.00000 89 D9 0.00076 0.00378 0.000001000.00000 90 D10 0.09858 -0.05310 0.000001000.00000 91 D11 -0.00419 -0.09953 0.000001000.00000 92 D12 -0.09239 0.06488 0.000001000.00000 93 D13 0.00544 0.00801 0.000001000.00000 94 D14 -0.08942 -0.14078 0.000001000.00000 95 D15 0.01404 -0.12187 0.000001000.00000 96 D16 -0.12035 0.01181 0.000001000.00000 97 D17 -0.01689 0.03072 0.000001000.00000 98 D18 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-0.00618 -0.00746 0.000001000.00000 122 D42 0.07076 -0.00688 0.000001000.00000 123 D43 0.12307 -0.01868 0.000001000.00000 124 D44 -0.09786 -0.01818 0.000001000.00000 125 D45 0.02372 -0.00135 0.000001000.00000 126 D46 0.08001 0.03803 0.000001000.00000 127 D47 -0.04360 0.01786 0.000001000.00000 128 D48 0.10930 0.00000 0.000001000.00000 129 D49 -0.08299 -0.05923 0.000001000.00000 130 D50 0.02653 -0.02488 0.000001000.00000 131 D51 0.00504 -0.06061 0.000001000.00000 132 D52 0.00453 0.03281 0.000001000.00000 133 D53 -0.01696 -0.00293 0.000001000.00000 134 D54 0.00920 -0.13851 0.000001000.00000 135 D55 -0.01229 -0.17425 0.000001000.00000 136 D56 -0.01798 0.02451 0.000001000.00000 137 D57 -0.00725 0.03031 0.000001000.00000 138 D58 -0.02007 0.02441 0.000001000.00000 139 D59 0.00208 0.13002 0.000001000.00000 140 D60 0.01280 0.13581 0.000001000.00000 141 D61 -0.00001 0.12991 0.000001000.00000 142 D62 0.00027 -0.03571 0.000001000.00000 143 D63 0.01099 -0.02992 0.000001000.00000 144 D64 -0.00182 -0.03581 0.000001000.00000 145 D65 0.00489 0.00337 0.000001000.00000 146 D66 -0.01688 -0.03015 0.000001000.00000 147 D67 0.02341 0.03718 0.000001000.00000 148 D68 0.00164 0.00366 0.000001000.00000 149 D69 -0.06106 0.03310 0.000001000.00000 150 D70 -0.00703 -0.03417 0.000001000.00000 151 D71 -0.01127 0.12994 0.000001000.00000 152 D72 -0.03643 0.06904 0.000001000.00000 153 D73 0.01760 0.00176 0.000001000.00000 154 D74 0.01335 0.16588 0.000001000.00000 155 D75 0.05539 -0.02632 0.000001000.00000 156 D76 0.04572 -0.01849 0.000001000.00000 157 D77 0.04213 -0.03221 0.000001000.00000 158 D78 -0.00181 -0.11698 0.000001000.00000 159 D79 -0.01148 -0.10915 0.000001000.00000 160 D80 -0.01507 -0.12287 0.000001000.00000 161 D81 0.00039 0.04134 0.000001000.00000 162 D82 -0.00927 0.04917 0.000001000.00000 163 D83 -0.01287 0.03545 0.000001000.00000 164 D84 -0.09846 0.07073 0.000001000.00000 165 D85 -0.10643 0.04762 0.000001000.00000 166 D86 -0.13603 0.04974 0.000001000.00000 167 D87 0.00016 -0.00701 0.000001000.00000 168 D88 -0.01070 -0.01656 0.000001000.00000 169 D89 0.01763 -0.01262 0.000001000.00000 170 D90 0.00949 0.00154 0.000001000.00000 171 D91 -0.00137 -0.00802 0.000001000.00000 172 D92 0.02695 -0.00407 0.000001000.00000 173 D93 -0.01823 0.00281 0.000001000.00000 174 D94 -0.02910 -0.00674 0.000001000.00000 175 D95 -0.00077 -0.00280 0.000001000.00000 176 D96 0.05260 -0.01916 0.000001000.00000 177 D97 0.09182 0.00377 0.000001000.00000 178 D98 0.05901 0.00353 0.000001000.00000 RFO step: Lambda0=8.481882581D-04 Lambda=-9.70194314D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.02867865 RMS(Int)= 0.00175754 Iteration 2 RMS(Cart)= 0.00142178 RMS(Int)= 0.00105276 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00105275 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64390 -0.00160 0.00000 -0.00737 -0.00601 2.63789 R2 2.62883 -0.00135 0.00000 -0.00563 -0.00426 2.62458 R3 2.00866 -0.00020 0.00000 -0.00118 -0.00118 2.00748 R4 2.59580 -0.00975 0.00000 -0.01731 -0.01841 2.57739 R5 2.81756 -0.00042 0.00000 -0.00727 -0.00733 2.81023 R6 4.26421 0.00639 0.00000 -0.04685 -0.04806 4.21615 R7 2.00769 -0.00032 0.00000 -0.00130 -0.00130 2.00639 R8 2.81111 -0.00086 0.00000 -0.00861 -0.00902 2.80209 R9 4.44166 0.00579 0.00000 -0.07240 -0.07305 4.36861 R10 2.25277 -0.00146 0.00000 0.00002 0.00129 2.25406 R11 2.25318 -0.00253 0.00000 -0.00092 0.00073 2.25390 R12 4.24444 0.00568 0.00000 0.15604 0.15598 4.40042 R13 4.46169 0.00569 0.00000 0.18075 0.18063 4.64231 R14 2.57468 -0.00476 0.00000 0.00050 0.00110 2.57578 R15 2.03038 -0.00046 0.00000 -0.00141 -0.00141 2.02897 R16 2.86821 -0.00072 0.00000 -0.00547 -0.00536 2.86284 R17 2.65044 0.00277 0.00000 -0.03817 -0.03707 2.61337 R18 2.02805 0.00011 0.00000 -0.00002 -0.00002 2.02803 R19 2.57984 -0.00445 0.00000 0.00059 0.00107 2.58092 R20 2.02832 0.00010 0.00000 0.00000 0.00000 2.02832 R21 2.03047 -0.00053 0.00000 -0.00154 -0.00154 2.02892 R22 2.87374 -0.00053 0.00000 -0.00450 -0.00482 2.86892 R23 2.04216 -0.00033 0.00000 -0.00063 -0.00087 2.04128 R24 2.05202 -0.00017 0.00000 -0.00007 -0.00007 2.05195 R25 2.95755 -0.00165 0.00000 -0.02698 -0.02866 2.92889 R26 2.04200 -0.00005 0.00000 0.00057 0.00035 2.04235 R27 2.05124 -0.00013 0.00000 -0.00035 -0.00035 2.05088 A1 1.90843 -0.00324 0.00000 0.01014 0.00648 1.91491 A2 2.21542 -0.00038 0.00000 0.00549 0.00564 2.22107 A3 2.09789 -0.00015 0.00000 -0.00622 -0.00582 2.09207 A4 1.54623 0.00089 0.00000 0.00511 0.00537 1.55160 A5 1.88047 0.00061 0.00000 0.00481 0.00440 1.88488 A6 1.88329 0.00015 0.00000 -0.00039 -0.00029 1.88300 A7 1.68918 -0.00146 0.00000 -0.01683 -0.01772 1.67146 A8 2.22057 -0.00027 0.00000 0.00709 0.00721 2.22778 A9 1.87678 0.00044 0.00000 0.00526 0.00490 1.88169 A10 1.85927 0.00055 0.00000 -0.00044 -0.00036 1.85891 A11 2.11497 -0.00021 0.00000 -0.01054 -0.01022 2.10475 A12 1.48891 0.00047 0.00000 -0.00428 -0.00382 1.48509 A13 1.73776 -0.00107 0.00000 -0.00079 -0.00165 1.73611 A14 1.85498 0.00174 0.00000 0.01173 0.00935 1.86433 A15 2.12072 -0.00232 0.00000 0.00063 0.00404 2.12477 A16 2.29993 0.00069 0.00000 -0.01070 -0.01191 2.28802 A17 1.85638 0.00135 0.00000 0.00986 0.00736 1.86374 A18 2.13358 -0.00223 0.00000 -0.00157 0.00195 2.13553 A19 2.28599 0.00097 0.00000 -0.00830 -0.00941 2.27659 A20 1.40009 -0.00038 0.00000 -0.05599 -0.05733 1.34276 A21 1.29653 -0.00024 0.00000 -0.06199 -0.06339 1.23314 A22 1.63823 0.00016 0.00000 0.01320 0.01398 1.65221 A23 1.72231 0.00004 0.00000 -0.01925 -0.01965 1.70266 A24 1.62659 0.00033 0.00000 0.02519 0.02479 1.65138 A25 2.09934 -0.00024 0.00000 -0.00082 -0.00048 2.09886 A26 2.12106 0.00017 0.00000 -0.00987 -0.01066 2.11040 A27 2.01994 -0.00010 0.00000 0.00446 0.00474 2.02468 A28 2.08533 -0.00047 0.00000 -0.00396 -0.00435 2.08099 A29 2.09365 0.00045 0.00000 0.00123 0.00111 2.09476 A30 2.08148 -0.00005 0.00000 -0.00463 -0.00482 2.07667 A31 2.08303 -0.00017 0.00000 -0.00281 -0.00332 2.07971 A32 2.08124 -0.00016 0.00000 -0.00445 -0.00455 2.07669 A33 2.09194 0.00027 0.00000 -0.00026 -0.00026 2.09168 A34 1.64734 0.00012 0.00000 0.00215 0.00304 1.65038 A35 1.69808 -0.00005 0.00000 -0.00599 -0.00655 1.69153 A36 1.67548 0.00035 0.00000 0.02365 0.02318 1.69865 A37 2.10120 -0.00023 0.00000 -0.00016 0.00018 2.10138 A38 2.11097 0.00006 0.00000 -0.00793 -0.00855 2.10242 A39 2.01692 0.00003 0.00000 0.00119 0.00130 2.01822 A40 1.86909 0.00131 0.00000 0.02806 0.03004 1.89913 A41 1.85518 -0.00008 0.00000 0.00836 0.00766 1.86284 A42 1.96459 -0.00002 0.00000 -0.00347 -0.00346 1.96113 A43 1.84844 0.00021 0.00000 0.00467 0.00521 1.85365 A44 2.04279 -0.00190 0.00000 -0.03809 -0.04119 2.00160 A45 1.87182 0.00061 0.00000 0.00444 0.00538 1.87720 A46 2.35301 -0.00138 0.00000 -0.04543 -0.04713 2.30588 A47 1.97269 -0.00037 0.00000 -0.00484 -0.00437 1.96832 A48 1.88889 0.00132 0.00000 0.02576 0.02729 1.91618 A49 1.84414 0.00012 0.00000 0.00974 0.00877 1.85291 A50 2.02902 -0.00163 0.00000 -0.03493 -0.03811 1.99091 A51 1.87067 0.00059 0.00000 0.00402 0.00493 1.87560 A52 1.84501 0.00013 0.00000 0.00428 0.00523 1.85024 A53 2.25673 -0.00182 0.00000 -0.06127 -0.06245 2.19428 D1 0.29351 -0.00303 0.00000 -0.12526 -0.12545 0.16806 D2 -2.73089 -0.00397 0.00000 -0.13729 -0.13679 -2.86768 D3 -0.27777 0.00287 0.00000 0.12483 0.12487 -0.15290 D4 2.74795 0.00372 0.00000 0.12417 0.12338 2.87133 D5 -0.02461 0.00002 0.00000 0.00509 0.00517 -0.01945 D6 2.71923 -0.00013 0.00000 0.00729 0.00773 2.72695 D7 -1.71401 -0.00093 0.00000 0.00831 0.00769 -1.70633 D8 -2.71815 -0.00018 0.00000 -0.00281 -0.00332 -2.72147 D9 0.02569 -0.00033 0.00000 -0.00062 -0.00076 0.02493 D10 1.87564 -0.00113 0.00000 0.00041 -0.00080 1.87484 D11 1.75836 0.00116 0.00000 0.01435 0.01497 1.77333 D12 -1.78098 0.00101 0.00000 0.01654 0.01753 -1.76345 D13 0.06896 0.00021 0.00000 0.01756 0.01749 0.08645 D14 -2.57838 -0.00119 0.00000 -0.08525 -0.08563 -2.66401 D15 0.69310 -0.00186 0.00000 -0.08531 -0.08519 0.60791 D16 0.15098 -0.00110 0.00000 -0.07467 -0.07465 0.07633 D17 -2.86073 -0.00177 0.00000 -0.07473 -0.07421 -2.93494 D18 2.09339 -0.00135 0.00000 -0.08043 -0.08078 2.01261 D19 -0.91832 -0.00202 0.00000 -0.08050 -0.08034 -0.99865 D20 1.17775 -0.00037 0.00000 -0.00805 -0.00775 1.17001 D21 -0.94144 -0.00015 0.00000 -0.00731 -0.00742 -0.94886 D22 -2.97993 -0.00024 0.00000 -0.01208 -0.01210 -2.99203 D23 -1.06656 -0.00035 0.00000 -0.01588 -0.01588 -1.08244 D24 3.09743 -0.00013 0.00000 -0.01514 -0.01556 3.08187 D25 1.05894 -0.00022 0.00000 -0.01991 -0.02024 1.03870 D26 -3.00664 -0.00047 0.00000 -0.01438 -0.01368 -3.02032 D27 1.15735 -0.00025 0.00000 -0.01363 -0.01335 1.14400 D28 -0.88114 -0.00034 0.00000 -0.01840 -0.01803 -0.89917 D29 -0.19262 0.00154 0.00000 0.07503 0.07535 -0.11727 D30 2.81490 0.00234 0.00000 0.09016 0.08991 2.90481 D31 2.58018 0.00137 0.00000 0.08160 0.08214 2.66233 D32 -0.69548 0.00217 0.00000 0.09672 0.09670 -0.59878 D33 -2.12718 0.00124 0.00000 0.07425 0.07494 -2.05224 D34 0.88034 0.00204 0.00000 0.08938 0.08949 0.96983 D35 0.93987 0.00001 0.00000 -0.01505 -0.01493 0.92494 D36 3.05938 -0.00019 0.00000 -0.01630 -0.01588 3.04351 D37 -1.18799 -0.00022 0.00000 -0.00941 -0.00914 -1.19713 D38 -1.28554 0.00008 0.00000 -0.02111 -0.02127 -1.30681 D39 0.83397 -0.00012 0.00000 -0.02236 -0.02222 0.81175 D40 2.86979 -0.00015 0.00000 -0.01547 -0.01549 2.85430 D41 2.88823 0.00023 0.00000 -0.00978 -0.01035 2.87788 D42 -1.27544 0.00003 0.00000 -0.01103 -0.01130 -1.28674 D43 0.76037 0.00001 0.00000 -0.00414 -0.00457 0.75581 D44 1.66835 -0.00114 0.00000 -0.06809 -0.06875 1.59960 D45 -1.32217 -0.00234 0.00000 -0.08563 -0.08521 -1.40738 D46 -1.53991 0.00142 0.00000 0.08683 0.08704 -1.45288 D47 1.45421 0.00245 0.00000 0.08748 0.08668 1.54089 D48 0.66645 0.00225 0.00000 0.08435 0.08220 0.74865 D49 -0.97142 -0.00161 0.00000 -0.08542 -0.08242 -1.05385 D50 -1.15929 0.00039 0.00000 0.00091 0.00152 -1.15777 D51 1.75328 0.00002 0.00000 -0.03624 -0.03601 1.71726 D52 -2.94639 0.00029 0.00000 0.01559 0.01615 -2.93024 D53 -0.03383 -0.00008 0.00000 -0.02156 -0.02139 -0.05521 D54 0.51871 0.00090 0.00000 0.03758 0.03782 0.55653 D55 -2.85191 0.00053 0.00000 0.00043 0.00028 -2.85163 D56 -1.08259 0.00088 0.00000 0.01750 0.01996 -1.06263 D57 -3.05253 0.00008 0.00000 -0.00417 -0.00368 -3.05621 D58 1.18641 -0.00060 0.00000 -0.01281 -0.01305 1.17336 D59 -2.76707 0.00046 0.00000 -0.01254 -0.01032 -2.77739 D60 1.54618 -0.00033 0.00000 -0.03422 -0.03396 1.51222 D61 -0.49807 -0.00101 0.00000 -0.04286 -0.04333 -0.54140 D62 0.68419 0.00108 0.00000 0.00928 0.01124 0.69543 D63 -1.28575 0.00028 0.00000 -0.01240 -0.01240 -1.29815 D64 2.95319 -0.00040 0.00000 -0.02104 -0.02178 2.93141 D65 0.02048 0.00006 0.00000 0.00288 0.00288 0.02337 D66 2.91443 -0.00018 0.00000 -0.03102 -0.03130 2.88314 D67 -2.89369 0.00037 0.00000 0.03900 0.03925 -2.85444 D68 0.00026 0.00013 0.00000 0.00510 0.00507 0.00533 D69 1.19636 -0.00043 0.00000 -0.00761 -0.00817 1.18819 D70 2.96093 -0.00046 0.00000 -0.01337 -0.01397 2.94697 D71 -0.54342 -0.00093 0.00000 -0.03542 -0.03574 -0.57917 D72 -1.69605 -0.00013 0.00000 0.02711 0.02693 -1.66912 D73 0.06852 -0.00015 0.00000 0.02135 0.02113 0.08966 D74 2.84735 -0.00063 0.00000 -0.00071 -0.00064 2.84671 D75 -1.22415 0.00043 0.00000 0.00931 0.00925 -1.21490 D76 1.04897 -0.00095 0.00000 -0.01995 -0.02281 1.02616 D77 3.01866 -0.00016 0.00000 0.00098 0.00018 3.01884 D78 0.49990 0.00080 0.00000 0.02501 0.02539 0.52530 D79 2.77302 -0.00058 0.00000 -0.00425 -0.00666 2.76636 D80 -1.54047 0.00021 0.00000 0.01669 0.01633 -1.52415 D81 -2.98788 0.00030 0.00000 0.00381 0.00451 -2.98337 D82 -0.71476 -0.00108 0.00000 -0.02545 -0.02755 -0.74230 D83 1.25493 -0.00030 0.00000 -0.00451 -0.00456 1.25037 D84 0.66596 -0.00198 0.00000 -0.08611 -0.08523 0.58073 D85 2.64048 -0.00140 0.00000 -0.06211 -0.06018 2.58030 D86 -1.55794 -0.00162 0.00000 -0.07638 -0.07432 -1.63226 D87 0.00318 0.00008 0.00000 0.01151 0.01157 0.01476 D88 -2.19689 -0.00001 0.00000 0.01021 0.01014 -2.18675 D89 2.02785 0.00040 0.00000 0.02322 0.02292 2.05077 D90 2.17978 0.00028 0.00000 0.01530 0.01576 2.19553 D91 -0.02030 0.00019 0.00000 0.01400 0.01433 -0.00598 D92 -2.07875 0.00060 0.00000 0.02701 0.02710 -2.05164 D93 -2.03115 -0.00019 0.00000 0.00052 0.00083 -2.03032 D94 2.05195 -0.00028 0.00000 -0.00078 -0.00060 2.05135 D95 -0.00649 0.00013 0.00000 0.01223 0.01218 0.00569 D96 -0.37740 0.00127 0.00000 0.08229 0.08070 -0.29670 D97 1.86419 0.00061 0.00000 0.07020 0.06767 1.93186 D98 -2.34651 0.00048 0.00000 0.05769 0.05542 -2.29109 Item Value Threshold Converged? Maximum Force 0.009748 0.000450 NO RMS Force 0.001650 0.000300 NO Maximum Displacement 0.164647 0.001800 NO RMS Displacement 0.028904 0.001200 NO Predicted change in Energy=-5.811513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.082217 0.141961 0.258758 2 6 0 0.287404 0.692271 -1.086265 3 1 0 -0.106765 1.300578 -1.862860 4 6 0 0.368421 -0.669038 -1.064207 5 1 0 0.038260 -1.350416 -1.808518 6 6 0 1.454105 -1.043687 -0.126319 7 6 0 1.343729 1.229993 -0.188201 8 8 0 1.738175 -2.092645 0.365374 9 8 0 1.513582 2.332988 0.232656 10 6 0 -1.454242 -1.416031 0.145825 11 6 0 -2.368589 -0.728549 -0.595273 12 6 0 -2.367010 0.653857 -0.556947 13 6 0 -1.431110 1.297458 0.201457 14 1 0 -1.308643 -2.467669 -0.014366 15 1 0 -2.910078 -1.226501 -1.376662 16 1 0 -2.911458 1.195594 -1.306717 17 1 0 -1.293821 2.358380 0.110126 18 6 0 -0.954970 -0.870121 1.467866 19 1 0 -0.011648 -1.340049 1.704818 20 1 0 -1.657180 -1.200057 2.227540 21 6 0 -0.930985 0.679359 1.494769 22 1 0 0.029762 1.100905 1.754223 23 1 0 -1.618712 1.002338 2.269721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.309390 0.000000 3 H 3.261181 1.062312 0.000000 4 C 2.311938 1.363896 2.177851 0.000000 5 H 3.267810 2.180892 2.655513 1.061735 0.000000 6 C 1.395912 2.301356 3.308696 1.482804 2.220021 7 C 1.388867 1.487107 2.216619 2.307581 3.314843 8 O 2.263448 3.459443 4.459012 2.438562 2.857695 9 O 2.263764 2.436189 2.842988 3.464882 4.462110 10 C 3.866088 2.999385 3.637372 2.311769 2.459944 11 C 4.614850 3.051901 3.292413 2.777529 2.766154 12 C 4.552256 2.706948 2.689306 3.080576 3.371775 13 C 3.698909 2.231092 2.452612 2.950817 3.634595 14 H 4.287505 3.698858 4.365905 2.673908 2.506269 15 H 5.428655 3.740308 3.805402 3.340201 2.982373 16 H 5.338319 3.245713 2.861228 3.780644 3.928716 17 H 4.041317 2.589893 2.533915 3.647926 4.383012 18 C 3.422099 3.241627 4.065111 2.864121 3.457149 19 H 2.944777 3.465530 4.439627 2.874406 3.513706 20 H 4.433983 4.282945 5.038684 3.901364 4.380284 21 C 3.300895 2.854185 3.512680 3.170960 3.996389 22 H 2.714510 2.881274 3.625163 3.345286 4.324601 23 H 4.298965 3.871959 4.410574 4.225787 4.991297 6 7 8 9 10 6 C 0.000000 7 C 2.277198 0.000000 8 O 1.192799 3.391453 0.000000 9 O 3.396224 1.192715 4.433315 0.000000 10 C 2.944687 3.865444 3.270708 4.782328 0.000000 11 C 3.864224 4.216978 4.432732 5.012956 1.363045 12 C 4.203334 3.773260 5.024589 4.301389 2.368855 13 C 3.729995 2.802876 4.643709 3.121619 2.714157 14 H 3.110150 4.553899 3.093209 5.574252 1.073687 15 H 4.543443 5.053877 5.038963 5.901579 2.115029 16 H 5.046371 4.399873 5.935275 4.821236 3.324747 17 H 4.379619 2.884255 5.391639 2.810191 3.777987 18 C 2.893992 3.526621 3.156435 4.228404 1.514952 19 H 2.364175 3.467806 2.328603 4.240848 2.125396 20 H 3.904510 4.554821 3.974017 5.149340 2.102704 21 C 3.359385 2.882691 4.010480 3.209879 2.546391 22 H 3.188176 2.348656 3.878961 2.456607 3.335293 23 H 4.401071 3.856068 4.947135 3.966299 3.222808 11 12 13 14 15 11 C 0.000000 12 C 1.382938 0.000000 13 C 2.370306 1.365762 0.000000 14 H 2.117895 3.340429 3.773296 0.000000 15 H 1.073189 2.121934 3.323879 2.441504 0.000000 16 H 2.122071 1.073339 2.115750 4.202224 2.423105 17 H 3.343926 2.121819 1.073660 4.827677 4.204069 18 C 2.504976 2.901075 2.555171 2.207771 3.469984 19 H 3.349556 3.826091 3.351329 2.430909 4.231939 20 H 2.949017 3.419682 3.223926 2.598935 3.815852 21 C 2.901239 2.504467 1.518165 3.510542 3.974195 22 H 3.823497 3.359446 2.140996 4.201662 4.884867 23 H 3.430230 2.944731 2.097619 4.165831 4.464466 16 17 18 19 20 16 H 0.000000 17 H 2.444640 0.000000 18 C 3.974083 3.518735 0.000000 19 H 4.889553 4.226746 1.080201 0.000000 20 H 4.450093 4.156674 1.085846 1.732227 0.000000 21 C 3.469452 2.206353 1.549900 2.228747 2.143949 22 H 4.246069 2.456862 2.221856 2.441805 2.892097 23 H 3.807814 2.570652 2.142342 2.896299 2.203134 21 22 23 21 C 0.000000 22 H 1.080765 0.000000 23 H 1.085281 1.730006 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.145543 0.057751 0.150613 2 6 0 -0.381337 -0.697291 -1.134210 3 1 0 -0.026683 -1.369672 -1.876256 4 6 0 -0.349286 0.665708 -1.171848 5 1 0 0.048249 1.284068 -1.937927 6 6 0 -1.414978 1.169504 -0.272294 7 6 0 -1.492958 -1.106052 -0.234932 8 8 0 -1.618740 2.258967 0.168524 9 8 0 -1.760613 -2.171662 0.229185 10 6 0 1.509513 1.312794 0.040762 11 6 0 2.375330 0.520326 -0.652236 12 6 0 2.258258 -0.854213 -0.555002 13 6 0 1.260070 -1.384469 0.211651 14 1 0 1.454400 2.364749 -0.166980 15 1 0 2.968786 0.937028 -1.443377 16 1 0 2.767754 -1.471502 -1.270142 17 1 0 1.036571 -2.433480 0.162990 18 6 0 0.945467 0.868736 1.374833 19 1 0 0.040784 1.424731 1.572954 20 1 0 1.660396 1.172952 2.133378 21 6 0 0.792368 -0.670807 1.467345 22 1 0 -0.204123 -0.999959 1.725637 23 1 0 1.438362 -1.014783 2.268724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2249551 0.9088189 0.6923842 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.3818040792 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001992 -0.000205 -0.000522 Ang= 0.24 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.595875441 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002296396 -0.000308783 0.005730906 2 6 0.003963601 0.003674823 -0.005541689 3 1 0.000813200 -0.000129383 -0.001007041 4 6 0.002795052 -0.003101803 -0.004034120 5 1 0.000984823 0.000015053 -0.000902013 6 6 -0.004643391 -0.001728825 0.003722597 7 6 -0.005471238 0.002815727 0.003817029 8 8 0.006321266 -0.001402309 -0.007607080 9 8 0.006459650 0.000935594 -0.007476743 10 6 0.000444768 -0.002747213 0.002060513 11 6 0.000624889 -0.016424620 -0.001666531 12 6 0.000929673 0.016192879 -0.001304423 13 6 -0.000688095 0.002916477 0.003407443 14 1 -0.000933689 -0.000253987 0.000625414 15 1 -0.001003637 -0.001042464 0.000936522 16 1 -0.001207577 0.001006583 0.001165865 17 1 -0.000424365 0.000136772 0.000244829 18 6 -0.002413028 -0.007605843 0.001137729 19 1 -0.001672574 0.004789506 0.003498827 20 1 0.000119433 -0.001692147 -0.001036228 21 6 -0.001609366 0.006131146 0.002267416 22 1 -0.001688707 -0.003772125 0.002387544 23 1 0.000595708 0.001594941 -0.000426766 ------------------------------------------------------------------- Cartesian Forces: Max 0.016424620 RMS 0.004137522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017207768 RMS 0.001849260 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05746 0.00170 0.00541 0.00666 0.01038 Eigenvalues --- 0.01097 0.01389 0.01765 0.02113 0.02353 Eigenvalues --- 0.02636 0.02690 0.02920 0.03351 0.03477 Eigenvalues --- 0.03618 0.03677 0.04507 0.05040 0.05220 Eigenvalues --- 0.05493 0.06365 0.06564 0.07009 0.07150 Eigenvalues --- 0.07518 0.08134 0.08668 0.09362 0.09891 Eigenvalues --- 0.10518 0.11566 0.12003 0.14311 0.14923 Eigenvalues --- 0.15372 0.15514 0.18383 0.19425 0.19593 Eigenvalues --- 0.20731 0.23648 0.23864 0.25988 0.27734 Eigenvalues --- 0.28924 0.29731 0.30129 0.31390 0.32644 Eigenvalues --- 0.34006 0.35825 0.35826 0.35885 0.35889 Eigenvalues --- 0.36021 0.36053 0.37070 0.37076 0.53299 Eigenvalues --- 0.56588 1.00638 1.031491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D74 1 0.49773 0.45284 0.17897 -0.17775 0.16978 D8 D6 D31 D14 D32 1 -0.16524 0.16002 0.15867 -0.15613 0.14170 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05790 0.00873 0.00497 -0.05746 2 R2 0.05445 0.00501 0.00997 0.00170 3 R3 0.00075 -0.00569 -0.00043 0.00541 4 R4 0.00100 -0.13432 0.00187 0.00666 5 R5 0.00066 -0.00502 0.00021 0.01038 6 R6 -0.27355 0.45284 -0.00043 0.01097 7 R7 0.00077 -0.00660 -0.00068 0.01389 8 R8 0.00335 -0.00988 -0.00063 0.01765 9 R9 -0.30666 0.49773 -0.00003 0.02113 10 R10 -0.00389 -0.00173 0.00006 0.02353 11 R11 0.00426 -0.00277 0.00006 0.02636 12 R12 0.32819 -0.07520 0.00085 0.02690 13 R13 0.28503 -0.04116 0.00062 0.02920 14 R14 0.02516 -0.10165 0.00092 0.03351 15 R15 0.00025 -0.00447 -0.00081 0.03477 16 R16 -0.00295 -0.00688 -0.00088 0.03618 17 R17 -0.26382 0.17897 -0.00010 0.03677 18 R18 -0.00008 0.00321 -0.00058 0.04507 19 R19 0.02564 -0.09631 -0.00049 0.05040 20 R20 -0.00008 0.00339 0.00016 0.05220 21 R21 0.00025 -0.00572 -0.00022 0.05493 22 R22 0.00432 -0.00536 0.00049 0.06365 23 R23 -0.00108 0.00040 0.00058 0.06564 24 R24 -0.00018 0.00156 0.00076 0.07009 25 R25 -0.19865 0.03103 0.00019 0.07150 26 R26 -0.00468 0.00032 -0.00009 0.07518 27 R27 -0.00016 0.00192 -0.00133 0.08134 28 A1 0.06159 -0.04240 -0.00064 0.08668 29 A2 0.05136 0.04859 0.00087 0.09362 30 A3 -0.12253 0.00041 0.00071 0.09891 31 A4 -0.03280 -0.08922 -0.00337 0.10518 32 A5 0.03734 0.01596 0.00414 0.11566 33 A6 0.04512 0.00288 0.00040 0.12003 34 A7 0.05497 -0.06223 -0.00067 0.14311 35 A8 0.04719 0.04328 0.00483 0.14923 36 A9 0.03119 0.01616 -0.00029 0.15372 37 A10 0.00470 -0.00429 -0.00084 0.15514 38 A11 -0.10969 0.00269 -0.00115 0.18383 39 A12 -0.00664 -0.09581 0.00006 0.19425 40 A13 0.07502 -0.05366 -0.00076 0.19593 41 A14 -0.04593 0.00514 -0.00751 0.20731 42 A15 0.03643 -0.01441 -0.00331 0.23648 43 A16 0.00027 0.00766 -0.01271 0.23864 44 A17 -0.04925 0.00449 0.01296 0.25988 45 A18 0.04498 -0.01379 0.00018 0.27734 46 A19 -0.00608 0.00691 0.00156 0.28924 47 A20 -0.09958 0.04156 -0.00010 0.29731 48 A21 -0.06899 0.02563 -0.00047 0.30129 49 A22 0.00677 -0.05486 -0.00111 0.31390 50 A23 0.01617 -0.02595 0.00008 0.32644 51 A24 0.01319 -0.06831 -0.00025 0.34006 52 A25 0.06563 0.01624 -0.00006 0.35825 53 A26 -0.12350 0.02789 -0.00023 0.35826 54 A27 0.04483 0.00579 0.00014 0.35885 55 A28 0.05945 0.01317 0.00048 0.35889 56 A29 -0.02132 -0.00397 -0.00001 0.36021 57 A30 -0.03876 -0.01870 -0.00050 0.36053 58 A31 0.06005 0.01547 0.00003 0.37070 59 A32 -0.03791 -0.02130 0.00072 0.37076 60 A33 -0.02328 -0.00418 0.00184 0.53299 61 A34 -0.00762 -0.04900 0.00026 0.56588 62 A35 0.04873 -0.03631 -0.00302 1.00638 63 A36 -0.00140 -0.05845 -0.00133 1.03149 64 A37 0.06580 0.01931 0.000001000.00000 65 A38 -0.12926 0.02308 0.000001000.00000 66 A39 0.04892 0.01097 0.000001000.00000 67 A40 -0.00314 0.00138 0.000001000.00000 68 A41 -0.00015 -0.01962 0.000001000.00000 69 A42 0.04004 0.02351 0.000001000.00000 70 A43 -0.00236 0.00401 0.000001000.00000 71 A44 -0.02985 -0.01532 0.000001000.00000 72 A45 -0.00511 0.00426 0.000001000.00000 73 A46 -0.05524 0.06685 0.000001000.00000 74 A47 0.04616 0.02211 0.000001000.00000 75 A48 0.00144 -0.00196 0.000001000.00000 76 A49 -0.00400 -0.01480 0.000001000.00000 77 A50 -0.04245 -0.00801 0.000001000.00000 78 A51 -0.00482 0.00271 0.000001000.00000 79 A52 0.00333 -0.00218 0.000001000.00000 80 A53 -0.07998 0.04011 0.000001000.00000 81 D1 -0.18751 0.00114 0.000001000.00000 82 D2 -0.10663 0.01449 0.000001000.00000 83 D3 0.18579 0.00056 0.000001000.00000 84 D4 0.10204 -0.01773 0.000001000.00000 85 D5 -0.00393 -0.00890 0.000001000.00000 86 D6 -0.11609 0.16002 0.000001000.00000 87 D7 -0.01730 0.10436 0.000001000.00000 88 D8 0.11110 -0.16524 0.000001000.00000 89 D9 -0.00106 0.00368 0.000001000.00000 90 D10 0.09773 -0.05197 0.000001000.00000 91 D11 0.01596 -0.10276 0.000001000.00000 92 D12 -0.09620 0.06616 0.000001000.00000 93 D13 0.00259 0.01051 0.000001000.00000 94 D14 -0.05617 -0.15613 0.000001000.00000 95 D15 0.03252 -0.13389 0.000001000.00000 96 D16 -0.11353 0.00049 0.000001000.00000 97 D17 -0.02484 0.02274 0.000001000.00000 98 D18 -0.03502 -0.01675 0.000001000.00000 99 D19 0.05367 0.00550 0.000001000.00000 100 D20 0.12857 -0.00166 0.000001000.00000 101 D21 0.05467 -0.00594 0.000001000.00000 102 D22 -0.00541 0.00207 0.000001000.00000 103 D23 0.07567 -0.01899 0.000001000.00000 104 D24 0.00177 -0.02327 0.000001000.00000 105 D25 -0.05831 -0.01525 0.000001000.00000 106 D26 0.00386 -0.01290 0.000001000.00000 107 D27 -0.07005 -0.01718 0.000001000.00000 108 D28 -0.13013 -0.00916 0.000001000.00000 109 D29 0.11685 -0.00672 0.000001000.00000 110 D30 0.02812 -0.02368 0.000001000.00000 111 D31 0.05337 0.15867 0.000001000.00000 112 D32 -0.03536 0.14170 0.000001000.00000 113 D33 0.07176 0.01497 0.000001000.00000 114 D34 -0.01697 -0.00199 0.000001000.00000 115 D35 -0.06745 -0.00563 0.000001000.00000 116 D36 0.00400 -0.00482 0.000001000.00000 117 D37 0.05485 -0.01601 0.000001000.00000 118 D38 -0.11553 -0.02098 0.000001000.00000 119 D39 -0.04408 -0.02018 0.000001000.00000 120 D40 0.00677 -0.03136 0.000001000.00000 121 D41 -0.00322 -0.01012 0.000001000.00000 122 D42 0.06824 -0.00932 0.000001000.00000 123 D43 0.11908 -0.02050 0.000001000.00000 124 D44 -0.08492 -0.03013 0.000001000.00000 125 D45 0.02008 -0.01242 0.000001000.00000 126 D46 0.06163 0.05277 0.000001000.00000 127 D47 -0.04559 0.02899 0.000001000.00000 128 D48 0.10451 0.01212 0.000001000.00000 129 D49 -0.06514 -0.07328 0.000001000.00000 130 D50 0.03259 -0.02506 0.000001000.00000 131 D51 0.02408 -0.06816 0.000001000.00000 132 D52 -0.00385 0.03573 0.000001000.00000 133 D53 -0.01236 -0.00737 0.000001000.00000 134 D54 0.03144 -0.13465 0.000001000.00000 135 D55 0.02293 -0.17775 0.000001000.00000 136 D56 -0.01433 0.02434 0.000001000.00000 137 D57 -0.01000 0.02900 0.000001000.00000 138 D58 -0.02592 0.02298 0.000001000.00000 139 D59 -0.00964 0.12639 0.000001000.00000 140 D60 -0.00531 0.13105 0.000001000.00000 141 D61 -0.02124 0.12503 0.000001000.00000 142 D62 0.01846 -0.03884 0.000001000.00000 143 D63 0.02279 -0.03418 0.000001000.00000 144 D64 0.00686 -0.04020 0.000001000.00000 145 D65 0.00377 0.00402 0.000001000.00000 146 D66 -0.00450 -0.03593 0.000001000.00000 147 D67 0.00972 0.04448 0.000001000.00000 148 D68 0.00144 0.00453 0.000001000.00000 149 D69 -0.06456 0.03233 0.000001000.00000 150 D70 0.00073 -0.03663 0.000001000.00000 151 D71 -0.03257 0.12672 0.000001000.00000 152 D72 -0.05398 0.07540 0.000001000.00000 153 D73 0.01131 0.00643 0.000001000.00000 154 D74 -0.02199 0.16978 0.000001000.00000 155 D75 0.05944 -0.02634 0.000001000.00000 156 D76 0.04017 -0.02120 0.000001000.00000 157 D77 0.04265 -0.03244 0.000001000.00000 158 D78 0.01970 -0.11514 0.000001000.00000 159 D79 0.00043 -0.11000 0.000001000.00000 160 D80 0.00291 -0.12124 0.000001000.00000 161 D81 -0.00612 0.04239 0.000001000.00000 162 D82 -0.02539 0.04753 0.000001000.00000 163 D83 -0.02292 0.03629 0.000001000.00000 164 D84 -0.10330 0.05811 0.000001000.00000 165 D85 -0.10616 0.03807 0.000001000.00000 166 D86 -0.13150 0.03719 0.000001000.00000 167 D87 0.00050 -0.00505 0.000001000.00000 168 D88 -0.00527 -0.01456 0.000001000.00000 169 D89 0.01856 -0.00899 0.000001000.00000 170 D90 0.00558 0.00418 0.000001000.00000 171 D91 -0.00018 -0.00533 0.000001000.00000 172 D92 0.02364 0.00024 0.000001000.00000 173 D93 -0.01883 0.00292 0.000001000.00000 174 D94 -0.02459 -0.00659 0.000001000.00000 175 D95 -0.00076 -0.00102 0.000001000.00000 176 D96 0.04585 -0.00661 0.000001000.00000 177 D97 0.07572 0.01531 0.000001000.00000 178 D98 0.04808 0.01271 0.000001000.00000 RFO step: Lambda0=4.267127180D-04 Lambda=-1.05266939D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.02980948 RMS(Int)= 0.00141345 Iteration 2 RMS(Cart)= 0.00135419 RMS(Int)= 0.00082107 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00082107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63789 0.00084 0.00000 -0.00301 -0.00176 2.63613 R2 2.62458 0.00119 0.00000 -0.00047 0.00061 2.62519 R3 2.00748 0.00036 0.00000 0.00111 0.00111 2.00859 R4 2.57739 0.00499 0.00000 0.04665 0.04624 2.62363 R5 2.81023 0.00004 0.00000 -0.00616 -0.00610 2.80413 R6 4.21615 0.00446 0.00000 -0.05182 -0.05213 4.16402 R7 2.00639 0.00032 0.00000 0.00114 0.00114 2.00753 R8 2.80209 -0.00015 0.00000 -0.00655 -0.00689 2.79520 R9 4.36861 0.00428 0.00000 -0.07147 -0.07168 4.29693 R10 2.25406 -0.00181 0.00000 -0.00039 0.00052 2.25458 R11 2.25390 -0.00238 0.00000 -0.00089 0.00044 2.25434 R12 4.40042 0.00416 0.00000 0.14249 0.14236 4.54278 R13 4.64231 0.00426 0.00000 0.17488 0.17432 4.81664 R14 2.57578 0.00029 0.00000 0.01941 0.01971 2.59549 R15 2.02897 0.00003 0.00000 0.00078 0.00078 2.02975 R16 2.86284 0.00091 0.00000 0.00124 0.00119 2.86404 R17 2.61337 0.01721 0.00000 0.05916 0.05966 2.67304 R18 2.02803 0.00031 0.00000 0.00052 0.00052 2.02855 R19 2.58092 0.00050 0.00000 0.02009 0.02029 2.60121 R20 2.02832 0.00031 0.00000 0.00053 0.00053 2.02885 R21 2.02892 0.00006 0.00000 0.00105 0.00105 2.02997 R22 2.86892 0.00113 0.00000 0.00259 0.00243 2.87135 R23 2.04128 -0.00041 0.00000 -0.00087 -0.00099 2.04030 R24 2.05195 -0.00029 0.00000 -0.00107 -0.00107 2.05088 R25 2.92889 0.00826 0.00000 0.05155 0.05002 2.97890 R26 2.04235 -0.00046 0.00000 -0.00055 -0.00109 2.04126 R27 2.05088 -0.00021 0.00000 -0.00111 -0.00111 2.04977 A1 1.91491 0.00107 0.00000 0.02334 0.02047 1.93537 A2 2.22107 -0.00020 0.00000 0.00508 0.00518 2.22625 A3 2.09207 0.00014 0.00000 -0.00508 -0.00469 2.08738 A4 1.55160 0.00132 0.00000 0.01793 0.01793 1.56954 A5 1.88488 -0.00019 0.00000 -0.00177 -0.00214 1.88274 A6 1.88300 0.00040 0.00000 0.00477 0.00476 1.88776 A7 1.67146 -0.00137 0.00000 -0.02322 -0.02374 1.64773 A8 2.22778 0.00006 0.00000 0.00732 0.00753 2.23531 A9 1.88169 -0.00044 0.00000 -0.00209 -0.00255 1.87914 A10 1.85891 0.00118 0.00000 0.00963 0.00973 1.86864 A11 2.10475 0.00002 0.00000 -0.00933 -0.00899 2.09576 A12 1.48509 0.00090 0.00000 0.01071 0.01056 1.49565 A13 1.73611 -0.00134 0.00000 -0.01262 -0.01306 1.72305 A14 1.86433 0.00010 0.00000 0.00215 0.00013 1.86446 A15 2.12477 -0.00108 0.00000 0.00538 0.00821 2.13298 A16 2.28802 0.00112 0.00000 -0.00383 -0.00521 2.28282 A17 1.86374 -0.00025 0.00000 0.00014 -0.00213 1.86161 A18 2.13553 -0.00107 0.00000 0.00314 0.00629 2.14182 A19 2.27659 0.00149 0.00000 -0.00022 -0.00143 2.27516 A20 1.34276 -0.00062 0.00000 -0.06144 -0.06159 1.28117 A21 1.23314 -0.00073 0.00000 -0.07394 -0.07369 1.15945 A22 1.65221 -0.00011 0.00000 -0.00225 -0.00191 1.65030 A23 1.70266 0.00079 0.00000 -0.00826 -0.00852 1.69414 A24 1.65138 -0.00003 0.00000 0.02033 0.02022 1.67160 A25 2.09886 -0.00014 0.00000 0.00403 0.00416 2.10302 A26 2.11040 -0.00052 0.00000 -0.01476 -0.01505 2.09535 A27 2.02468 0.00044 0.00000 0.00742 0.00756 2.03223 A28 2.08099 -0.00070 0.00000 -0.00115 -0.00144 2.07955 A29 2.09476 -0.00026 0.00000 -0.00524 -0.00510 2.08966 A30 2.07667 0.00102 0.00000 0.00385 0.00388 2.08054 A31 2.07971 -0.00086 0.00000 -0.00139 -0.00179 2.07792 A32 2.07669 0.00109 0.00000 0.00455 0.00469 2.08137 A33 2.09168 -0.00014 0.00000 -0.00505 -0.00487 2.08681 A34 1.65038 0.00001 0.00000 -0.01113 -0.01067 1.63970 A35 1.69153 0.00046 0.00000 -0.00193 -0.00227 1.68926 A36 1.69865 -0.00005 0.00000 0.01756 0.01740 1.71605 A37 2.10138 -0.00003 0.00000 0.00576 0.00598 2.10736 A38 2.10242 -0.00060 0.00000 -0.01224 -0.01253 2.08989 A39 2.01822 0.00048 0.00000 0.00500 0.00507 2.02329 A40 1.89913 0.00033 0.00000 0.01641 0.01813 1.91726 A41 1.86284 -0.00091 0.00000 -0.00414 -0.00456 1.85828 A42 1.96113 0.00090 0.00000 0.00332 0.00317 1.96430 A43 1.85365 0.00013 0.00000 -0.00198 -0.00134 1.85231 A44 2.00160 -0.00161 0.00000 -0.02947 -0.03182 1.96978 A45 1.87720 0.00114 0.00000 0.01697 0.01768 1.89488 A46 2.30588 -0.00088 0.00000 -0.04396 -0.04453 2.26135 A47 1.96832 0.00100 0.00000 0.00404 0.00441 1.97274 A48 1.91618 0.00016 0.00000 0.01563 0.01715 1.93332 A49 1.85291 -0.00092 0.00000 -0.00436 -0.00509 1.84782 A50 1.99091 -0.00156 0.00000 -0.02829 -0.03095 1.95996 A51 1.87560 0.00113 0.00000 0.01697 0.01769 1.89329 A52 1.85024 0.00020 0.00000 -0.00284 -0.00190 1.84834 A53 2.19428 -0.00044 0.00000 -0.04903 -0.04921 2.14507 D1 0.16806 -0.00152 0.00000 -0.11576 -0.11649 0.05157 D2 -2.86768 -0.00286 0.00000 -0.14755 -0.14831 -3.01598 D3 -0.15290 0.00143 0.00000 0.11659 0.11730 -0.03561 D4 2.87133 0.00285 0.00000 0.14090 0.14150 3.01284 D5 -0.01945 0.00019 0.00000 0.00916 0.00922 -0.01023 D6 2.72695 -0.00080 0.00000 -0.00465 -0.00422 2.72273 D7 -1.70633 -0.00198 0.00000 -0.01564 -0.01588 -1.72221 D8 -2.72147 0.00076 0.00000 0.01513 0.01481 -2.70666 D9 0.02493 -0.00023 0.00000 0.00131 0.00138 0.02631 D10 1.87484 -0.00141 0.00000 -0.00968 -0.01028 1.86455 D11 1.77333 0.00222 0.00000 0.04005 0.04046 1.81379 D12 -1.76345 0.00123 0.00000 0.02623 0.02703 -1.73643 D13 0.08645 0.00004 0.00000 0.01524 0.01536 0.10182 D14 -2.66401 -0.00017 0.00000 -0.07008 -0.06985 -2.73386 D15 0.60791 -0.00149 0.00000 -0.09738 -0.09729 0.51062 D16 0.07633 -0.00078 0.00000 -0.07258 -0.07205 0.00427 D17 -2.93494 -0.00211 0.00000 -0.09989 -0.09950 -3.03444 D18 2.01261 -0.00093 0.00000 -0.07682 -0.07643 1.93619 D19 -0.99865 -0.00225 0.00000 -0.10413 -0.10387 -1.10253 D20 1.17001 -0.00014 0.00000 0.00041 0.00078 1.17078 D21 -0.94886 -0.00020 0.00000 -0.00302 -0.00297 -0.95183 D22 -2.99203 -0.00077 0.00000 -0.01131 -0.01128 -3.00332 D23 -1.08244 -0.00055 0.00000 -0.01337 -0.01344 -1.09589 D24 3.08187 -0.00060 0.00000 -0.01680 -0.01719 3.06469 D25 1.03870 -0.00117 0.00000 -0.02509 -0.02551 1.01319 D26 -3.02032 0.00009 0.00000 -0.00365 -0.00313 -3.02345 D27 1.14400 0.00004 0.00000 -0.00708 -0.00687 1.13713 D28 -0.89917 -0.00054 0.00000 -0.01537 -0.01519 -0.91436 D29 -0.11727 0.00116 0.00000 0.07016 0.06966 -0.04761 D30 2.90481 0.00247 0.00000 0.10690 0.10640 3.01121 D31 2.66233 0.00027 0.00000 0.06184 0.06180 2.72413 D32 -0.59878 0.00159 0.00000 0.09858 0.09855 -0.50023 D33 -2.05224 0.00054 0.00000 0.06541 0.06507 -1.98717 D34 0.96983 0.00186 0.00000 0.10214 0.10182 1.07165 D35 0.92494 0.00070 0.00000 -0.00981 -0.00950 0.91544 D36 3.04351 0.00067 0.00000 -0.00761 -0.00710 3.03640 D37 -1.19713 0.00124 0.00000 0.00253 0.00306 -1.19408 D38 -1.30681 0.00021 0.00000 -0.02197 -0.02213 -1.32895 D39 0.81175 0.00019 0.00000 -0.01977 -0.01973 0.79202 D40 2.85430 0.00076 0.00000 -0.00963 -0.00957 2.84473 D41 2.87788 0.00006 0.00000 -0.01407 -0.01449 2.86338 D42 -1.28674 0.00004 0.00000 -0.01187 -0.01209 -1.29883 D43 0.75581 0.00061 0.00000 -0.00174 -0.00194 0.75387 D44 1.59960 -0.00075 0.00000 -0.05191 -0.05145 1.54816 D45 -1.40738 -0.00233 0.00000 -0.09298 -0.09239 -1.49977 D46 -1.45288 0.00079 0.00000 0.06915 0.06912 -1.38376 D47 1.54089 0.00239 0.00000 0.09989 0.09974 1.64063 D48 0.74865 0.00051 0.00000 0.03996 0.03760 0.78625 D49 -1.05385 0.00035 0.00000 -0.04167 -0.03833 -1.09217 D50 -1.15777 0.00073 0.00000 0.00343 0.00379 -1.15398 D51 1.71726 0.00116 0.00000 -0.00675 -0.00663 1.71064 D52 -2.93024 -0.00011 0.00000 0.01370 0.01415 -2.91609 D53 -0.05521 0.00032 0.00000 0.00352 0.00373 -0.05148 D54 0.55653 0.00054 0.00000 0.02348 0.02375 0.58027 D55 -2.85163 0.00097 0.00000 0.01331 0.01333 -2.83830 D56 -1.06263 -0.00006 0.00000 -0.00029 0.00126 -1.06137 D57 -3.05621 0.00010 0.00000 -0.00380 -0.00362 -3.05983 D58 1.17336 -0.00123 0.00000 -0.02369 -0.02407 1.14928 D59 -2.77739 0.00018 0.00000 -0.00769 -0.00610 -2.78349 D60 1.51222 0.00033 0.00000 -0.01120 -0.01098 1.50124 D61 -0.54140 -0.00099 0.00000 -0.03109 -0.03143 -0.57284 D62 0.69543 0.00090 0.00000 0.00211 0.00353 0.69896 D63 -1.29815 0.00105 0.00000 -0.00140 -0.00135 -1.29950 D64 2.93141 -0.00028 0.00000 -0.02129 -0.02180 2.90961 D65 0.02337 0.00002 0.00000 0.00141 0.00144 0.02480 D66 2.88314 0.00034 0.00000 -0.00679 -0.00701 2.87612 D67 -2.85444 -0.00022 0.00000 0.01287 0.01317 -2.84127 D68 0.00533 0.00010 0.00000 0.00466 0.00473 0.01005 D69 1.18819 -0.00058 0.00000 -0.00611 -0.00628 1.18191 D70 2.94697 -0.00004 0.00000 -0.01408 -0.01441 2.93256 D71 -0.57917 -0.00040 0.00000 -0.01750 -0.01776 -0.59692 D72 -1.66912 -0.00110 0.00000 0.00058 0.00062 -1.66850 D73 0.08966 -0.00057 0.00000 -0.00739 -0.00750 0.08215 D74 2.84671 -0.00092 0.00000 -0.01080 -0.01085 2.83586 D75 -1.21490 0.00102 0.00000 0.01462 0.01496 -1.19994 D76 1.02616 -0.00014 0.00000 -0.00734 -0.00910 1.01706 D77 3.01884 -0.00032 0.00000 -0.00545 -0.00579 3.01305 D78 0.52530 0.00086 0.00000 0.00948 0.01003 0.53533 D79 2.76636 -0.00031 0.00000 -0.01247 -0.01403 2.75233 D80 -1.52415 -0.00048 0.00000 -0.01059 -0.01072 -1.53487 D81 -2.98337 0.00042 0.00000 0.00661 0.00727 -2.97610 D82 -0.74230 -0.00074 0.00000 -0.01534 -0.01679 -0.75910 D83 1.25037 -0.00092 0.00000 -0.01345 -0.01348 1.23689 D84 0.58073 -0.00031 0.00000 -0.04171 -0.04132 0.53941 D85 2.58030 -0.00114 0.00000 -0.03972 -0.03861 2.54168 D86 -1.63226 -0.00056 0.00000 -0.03710 -0.03589 -1.66815 D87 0.01476 0.00012 0.00000 0.01376 0.01383 0.02859 D88 -2.18675 0.00035 0.00000 0.01259 0.01249 -2.17426 D89 2.05077 0.00027 0.00000 0.02136 0.02141 2.07218 D90 2.19553 0.00002 0.00000 0.01487 0.01528 2.21082 D91 -0.00598 0.00025 0.00000 0.01370 0.01394 0.00796 D92 -2.05164 0.00017 0.00000 0.02246 0.02287 -2.02878 D93 -2.03032 0.00000 0.00000 0.00633 0.00637 -2.02395 D94 2.05135 0.00024 0.00000 0.00516 0.00503 2.05638 D95 0.00569 0.00015 0.00000 0.01393 0.01396 0.01964 D96 -0.29670 -0.00029 0.00000 0.04348 0.04267 -0.25403 D97 1.93186 -0.00004 0.00000 0.03950 0.03813 1.96999 D98 -2.29109 0.00060 0.00000 0.04260 0.04140 -2.24969 Item Value Threshold Converged? Maximum Force 0.017208 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.183552 0.001800 NO RMS Displacement 0.029784 0.001200 NO Predicted change in Energy=-6.021473D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.985086 0.149229 0.341574 2 6 0 0.264879 0.701311 -1.090198 3 1 0 -0.119298 1.308954 -1.873102 4 6 0 0.349655 -0.684092 -1.058191 5 1 0 0.039866 -1.376749 -1.801712 6 6 0 1.425568 -1.046199 -0.109932 7 6 0 1.312067 1.242603 -0.188919 8 8 0 1.764348 -2.107822 0.316220 9 8 0 1.530772 2.363595 0.155565 10 6 0 -1.432044 -1.434166 0.139001 11 6 0 -2.359448 -0.740679 -0.599528 12 6 0 -2.358192 0.673126 -0.554869 13 6 0 -1.408089 1.317131 0.204941 14 1 0 -1.273521 -2.482799 -0.031084 15 1 0 -2.895950 -1.239482 -1.384186 16 1 0 -2.901286 1.222089 -1.300757 17 1 0 -1.256810 2.376622 0.112579 18 6 0 -0.960963 -0.887974 1.471950 19 1 0 -0.013790 -1.333517 1.736639 20 1 0 -1.673838 -1.231650 2.214597 21 6 0 -0.925978 0.687735 1.501154 22 1 0 0.046115 1.071092 1.774789 23 1 0 -1.608705 1.032562 2.270267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.305185 0.000000 3 H 3.267749 1.062902 0.000000 4 C 2.308332 1.388364 2.203686 0.000000 5 H 3.272027 2.207989 2.691362 1.062340 0.000000 6 C 1.394978 2.315580 3.322969 1.479157 2.211686 7 C 1.389188 1.483882 2.211263 2.322504 3.328755 8 O 2.267960 3.481041 4.473881 2.432564 2.827356 9 O 2.268131 2.432612 2.819661 3.486637 4.477043 10 C 3.771598 2.991779 3.646446 2.273836 2.436428 11 C 4.533495 3.034335 3.292606 2.748238 2.757995 12 C 4.465662 2.677288 2.674819 3.070474 3.392238 13 C 3.591142 2.203507 2.445263 2.947891 3.657898 14 H 4.205349 3.691471 4.370658 2.631539 2.466466 15 H 5.360156 3.720746 3.800442 3.308880 2.968533 16 H 5.265444 3.215610 2.841580 3.776372 3.956676 17 H 3.940001 2.562982 2.525228 3.649576 4.408364 18 C 3.321558 3.254708 4.089531 2.856729 3.457951 19 H 2.853111 3.494165 4.474820 2.892217 3.539022 20 H 4.336215 4.291461 5.057721 3.886578 4.369047 21 C 3.179451 2.851918 3.524521 3.171656 4.012964 22 H 2.581385 2.897024 3.659378 3.346428 4.333973 23 H 4.173184 3.861706 4.411602 4.226193 5.010347 6 7 8 9 10 6 C 0.000000 7 C 2.292975 0.000000 8 O 1.193072 3.418343 0.000000 9 O 3.421732 1.192947 4.480394 0.000000 10 C 2.894552 3.847437 3.271413 4.816798 0.000000 11 C 3.828759 4.193094 4.439974 5.033935 1.373473 12 C 4.179819 3.732161 5.048544 4.299586 2.404139 13 C 3.703253 2.749533 4.669801 3.120005 2.752191 14 H 3.058614 4.537488 3.080565 5.602360 1.074099 15 H 4.509612 5.029595 5.036246 5.911757 2.121561 16 H 5.028405 4.357631 5.955758 4.802817 3.359653 17 H 4.354350 2.824187 5.411017 2.787944 3.814906 18 C 2.867563 3.530512 3.201728 4.302827 1.515584 19 H 2.358840 3.478802 2.403937 4.307447 2.138696 20 H 3.878678 4.562285 4.024008 5.237836 2.099423 21 C 3.336450 2.858859 4.056731 3.264160 2.571776 22 H 3.152457 2.342691 3.896825 2.548854 3.337225 23 H 4.381028 3.823954 5.005776 4.012472 3.264698 11 12 13 14 15 11 C 0.000000 12 C 1.414510 0.000000 13 C 2.405584 1.376499 0.000000 14 H 2.130105 3.377976 3.809630 0.000000 15 H 1.073465 2.152909 3.357875 2.451326 0.000000 16 H 2.153548 1.073620 2.122686 4.241212 2.462990 17 H 3.382376 2.135515 1.074215 4.861572 4.243028 18 C 2.503693 2.915009 2.582193 2.213655 3.467744 19 H 3.363219 3.843676 3.363941 2.456139 4.249146 20 H 2.937757 3.430227 3.256628 2.601674 3.800639 21 C 2.916859 2.505729 1.519453 3.538478 3.990005 22 H 3.834922 3.371405 2.153988 4.199137 4.896286 23 H 3.455969 2.944880 2.094469 4.215012 4.491571 16 17 18 19 20 16 H 0.000000 17 H 2.456575 0.000000 18 C 3.988122 3.548662 0.000000 19 H 4.908617 4.236484 1.079679 0.000000 20 H 4.459280 4.196668 1.085278 1.730486 0.000000 21 C 3.469593 2.211318 1.576368 2.230023 2.179985 22 H 4.262505 2.482935 2.223478 2.405657 2.907626 23 H 3.802486 2.566310 2.178379 2.902902 2.265832 21 22 23 21 C 0.000000 22 H 1.080187 0.000000 23 H 1.084691 1.727834 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.056231 0.072405 0.234863 2 6 0 -0.372066 -0.707821 -1.132145 3 1 0 -0.033811 -1.386683 -1.876786 4 6 0 -0.326680 0.679331 -1.168237 5 1 0 0.059176 1.302391 -1.937314 6 6 0 -1.379345 1.186654 -0.261360 7 6 0 -1.480329 -1.103859 -0.228368 8 8 0 -1.623792 2.295039 0.106265 9 8 0 -1.809184 -2.181137 0.164631 10 6 0 1.497566 1.318661 0.029143 11 6 0 2.367754 0.506041 -0.655584 12 6 0 2.232785 -0.897539 -0.543393 13 6 0 1.213850 -1.411775 0.226074 14 1 0 1.441220 2.367767 -0.194218 15 1 0 2.961735 0.913174 -1.451672 16 1 0 2.734135 -1.531014 -1.250513 17 1 0 0.965143 -2.455843 0.181311 18 6 0 0.955156 0.885505 1.376423 19 1 0 0.049828 1.429903 1.599398 20 1 0 1.684779 1.197705 2.116700 21 6 0 0.771642 -0.676701 1.480210 22 1 0 -0.236604 -0.953810 1.751236 23 1 0 1.406057 -1.045040 2.279209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2044746 0.9235194 0.6944896 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.9989845448 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001791 0.001071 0.004831 Ang= 0.60 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.599166246 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001983326 0.000232666 0.006108794 2 6 0.001940716 -0.011832819 -0.001390502 3 1 0.001959994 -0.001573193 -0.002093534 4 6 -0.001605756 0.012471425 -0.001474646 5 1 0.002028441 0.001914888 -0.002495668 6 6 -0.003841773 0.000000944 -0.000660401 7 6 -0.004324138 0.000036546 0.000136958 8 8 0.004740202 0.001303945 -0.003941069 9 8 0.005293722 -0.001481170 -0.004342867 10 6 0.000514098 0.008401178 -0.002721903 11 6 0.003200997 0.011207760 0.002402337 12 6 0.003182908 -0.011769306 0.001504597 13 6 -0.000718713 -0.008396378 -0.002369176 14 1 -0.001825910 0.000055805 0.001128914 15 1 -0.001467162 0.000791843 0.000861759 16 1 -0.001502163 -0.000822578 0.000911080 17 1 -0.001435968 -0.000293959 0.000453991 18 6 -0.002164895 0.003707639 0.001679375 19 1 -0.001543505 0.002722634 0.002100611 20 1 -0.000440137 0.001358189 0.000069096 21 6 -0.002020136 -0.004245738 0.002406807 22 1 -0.001694778 -0.002264541 0.001212905 23 1 -0.000259370 -0.001525780 0.000512541 ------------------------------------------------------------------- Cartesian Forces: Max 0.012471425 RMS 0.003870966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016081999 RMS 0.002194267 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 --- -0.05946 -0.00240 0.00542 0.00663 0.01049 Eigenvalues --- 0.01106 0.01380 0.01776 0.02098 0.02359 Eigenvalues --- 0.02632 0.02745 0.02998 0.03393 0.03426 Eigenvalues --- 0.03666 0.03726 0.04527 0.05083 0.05206 Eigenvalues --- 0.05517 0.06453 0.06671 0.07030 0.07148 Eigenvalues --- 0.07543 0.08238 0.08875 0.09428 0.09940 Eigenvalues --- 0.10338 0.11602 0.11912 0.14204 0.15131 Eigenvalues --- 0.15329 0.15494 0.18534 0.19444 0.19576 Eigenvalues --- 0.20777 0.23635 0.24508 0.27255 0.27705 Eigenvalues --- 0.29341 0.29760 0.30474 0.32028 0.32673 Eigenvalues --- 0.34057 0.35825 0.35826 0.35885 0.35889 Eigenvalues --- 0.36021 0.36054 0.37070 0.37079 0.53193 Eigenvalues --- 0.56926 1.00400 1.029751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D74 1 0.49929 0.45027 0.19275 -0.17819 0.17036 D8 D6 D31 D54 D14 1 -0.16421 0.15521 0.14189 -0.13821 -0.13720 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05672 0.00833 -0.00272 -0.05946 2 R2 0.05402 0.00424 0.00819 -0.00240 3 R3 0.00197 -0.00553 -0.00018 0.00542 4 R4 0.00983 -0.12523 0.00082 0.00663 5 R5 0.00188 -0.00388 0.00009 0.01049 6 R6 -0.30002 0.45027 -0.00022 0.01106 7 R7 0.00203 -0.00645 -0.00036 0.01380 8 R8 0.00485 -0.00827 -0.00027 0.01776 9 R9 -0.33494 0.49929 0.00010 0.02098 10 R10 -0.00115 -0.00186 -0.00001 0.02359 11 R11 0.00676 -0.00271 -0.00008 0.02632 12 R12 0.33466 -0.10572 -0.00022 0.02745 13 R13 0.28329 -0.08050 0.00030 0.02998 14 R14 0.03348 -0.09900 0.00013 0.03393 15 R15 0.00062 -0.00406 0.00064 0.03426 16 R16 0.00022 -0.00641 -0.00015 0.03666 17 R17 -0.25298 0.19275 0.00013 0.03726 18 R18 -0.00024 0.00332 0.00062 0.04527 19 R19 0.03313 -0.09392 -0.00038 0.05083 20 R20 -0.00026 0.00350 -0.00102 0.05206 21 R21 0.00061 -0.00528 -0.00044 0.05517 22 R22 0.00670 -0.00476 0.00001 0.06453 23 R23 -0.00158 0.00034 -0.00021 0.06671 24 R24 -0.00042 0.00165 -0.00086 0.07030 25 R25 -0.19047 0.04143 0.00027 0.07148 26 R26 -0.00424 0.00036 -0.00045 0.07543 27 R27 -0.00036 0.00195 -0.00240 0.08238 28 A1 0.04946 -0.03928 -0.00104 0.08875 29 A2 0.04056 0.04913 0.00269 0.09428 30 A3 -0.11451 -0.00015 0.00477 0.09940 31 A4 -0.02054 -0.09296 -0.00119 0.10338 32 A5 0.03220 0.01507 0.00653 0.11602 33 A6 0.04399 0.00418 -0.00055 0.11912 34 A7 0.06155 -0.05598 0.00008 0.14204 35 A8 0.03781 0.04392 -0.00458 0.15131 36 A9 0.02528 0.01515 0.00027 0.15329 37 A10 0.00635 -0.00403 0.00174 0.15494 38 A11 -0.10265 0.00383 0.00097 0.18534 39 A12 0.00670 -0.09837 0.00261 0.19444 40 A13 0.07806 -0.04866 0.00266 0.19576 41 A14 -0.04720 0.00395 0.00081 0.20777 42 A15 0.04083 -0.01552 0.00024 0.23635 43 A16 0.00055 0.00992 0.00530 0.24508 44 A17 -0.05097 0.00360 -0.01066 0.27255 45 A18 0.04829 -0.01425 -0.00104 0.27705 46 A19 -0.00464 0.00829 -0.00733 0.29341 47 A20 -0.09771 0.05222 0.00069 0.29760 48 A21 -0.06423 0.03946 0.00867 0.30474 49 A22 0.01439 -0.05655 -0.01886 0.32028 50 A23 0.02300 -0.02248 -0.00095 0.32673 51 A24 0.01960 -0.07301 -0.00013 0.34057 52 A25 0.05904 0.01639 -0.00013 0.35825 53 A26 -0.11998 0.03024 0.00000 0.35826 54 A27 0.04073 0.00582 -0.00002 0.35885 55 A28 0.05197 0.01420 0.00011 0.35889 56 A29 -0.01795 -0.00580 -0.00002 0.36021 57 A30 -0.03209 -0.01758 -0.00104 0.36054 58 A31 0.05202 0.01657 0.00000 0.37070 59 A32 -0.03091 -0.02033 -0.00075 0.37079 60 A33 -0.01939 -0.00599 -0.00370 0.53193 61 A34 0.00117 -0.04875 0.00000 0.56926 62 A35 0.05327 -0.03347 -0.00323 1.00400 63 A36 0.00414 -0.06304 -0.00156 1.02975 64 A37 0.05958 0.01875 0.000001000.00000 65 A38 -0.12522 0.02405 0.000001000.00000 66 A39 0.04383 0.01169 0.000001000.00000 67 A40 0.00056 -0.00369 0.000001000.00000 68 A41 0.00023 -0.02040 0.000001000.00000 69 A42 0.03512 0.02586 0.000001000.00000 70 A43 -0.00027 0.00250 0.000001000.00000 71 A44 -0.03362 -0.00879 0.000001000.00000 72 A45 -0.00225 0.00243 0.000001000.00000 73 A46 -0.06308 0.07518 0.000001000.00000 74 A47 0.04180 0.02408 0.000001000.00000 75 A48 0.00387 -0.00614 0.000001000.00000 76 A49 -0.00418 -0.01609 0.000001000.00000 77 A50 -0.04523 -0.00275 0.000001000.00000 78 A51 -0.00180 0.00116 0.000001000.00000 79 A52 0.00557 -0.00273 0.000001000.00000 80 A53 -0.07961 0.04840 0.000001000.00000 81 D1 -0.17583 0.02884 0.000001000.00000 82 D2 -0.10210 0.04904 0.000001000.00000 83 D3 0.17313 -0.02781 0.000001000.00000 84 D4 0.09809 -0.05105 0.000001000.00000 85 D5 -0.00285 -0.01157 0.000001000.00000 86 D6 -0.13376 0.15521 0.000001000.00000 87 D7 -0.03305 0.10494 0.000001000.00000 88 D8 0.12862 -0.16421 0.000001000.00000 89 D9 -0.00228 0.00258 0.000001000.00000 90 D10 0.09842 -0.04770 0.000001000.00000 91 D11 0.02946 -0.10895 0.000001000.00000 92 D12 -0.10145 0.05783 0.000001000.00000 93 D13 -0.00074 0.00755 0.000001000.00000 94 D14 -0.02533 -0.13720 0.000001000.00000 95 D15 0.05399 -0.10984 0.000001000.00000 96 D16 -0.10188 0.01553 0.000001000.00000 97 D17 -0.02257 0.04289 0.000001000.00000 98 D18 -0.02522 0.00216 0.000001000.00000 99 D19 0.05410 0.02951 0.000001000.00000 100 D20 0.12136 -0.00107 0.000001000.00000 101 D21 0.05223 -0.00612 0.000001000.00000 102 D22 -0.00598 0.00268 0.000001000.00000 103 D23 0.07405 -0.01597 0.000001000.00000 104 D24 0.00492 -0.02103 0.000001000.00000 105 D25 -0.05329 -0.01223 0.000001000.00000 106 D26 0.00722 -0.01178 0.000001000.00000 107 D27 -0.06192 -0.01683 0.000001000.00000 108 D28 -0.12013 -0.00804 0.000001000.00000 109 D29 0.10731 -0.01993 0.000001000.00000 110 D30 0.02694 -0.04404 0.000001000.00000 111 D31 0.02464 0.14189 0.000001000.00000 112 D32 -0.05573 0.11777 0.000001000.00000 113 D33 0.06185 -0.00040 0.000001000.00000 114 D34 -0.01852 -0.02451 0.000001000.00000 115 D35 -0.05909 -0.00411 0.000001000.00000 116 D36 0.00793 -0.00216 0.000001000.00000 117 D37 0.05752 -0.01431 0.000001000.00000 118 D38 -0.10221 -0.01719 0.000001000.00000 119 D39 -0.03519 -0.01525 0.000001000.00000 120 D40 0.01439 -0.02739 0.000001000.00000 121 D41 0.00067 -0.00786 0.000001000.00000 122 D42 0.06769 -0.00591 0.000001000.00000 123 D43 0.11727 -0.01806 0.000001000.00000 124 D44 -0.06975 -0.02068 0.000001000.00000 125 D45 0.02502 0.00560 0.000001000.00000 126 D46 0.04024 0.03832 0.000001000.00000 127 D47 -0.05566 0.00833 0.000001000.00000 128 D48 0.09748 0.00618 0.000001000.00000 129 D49 -0.04872 -0.06321 0.000001000.00000 130 D50 0.03614 -0.02430 0.000001000.00000 131 D51 0.03889 -0.06429 0.000001000.00000 132 D52 -0.01131 0.03375 0.000001000.00000 133 D53 -0.00855 -0.00624 0.000001000.00000 134 D54 0.04653 -0.13821 0.000001000.00000 135 D55 0.04928 -0.17819 0.000001000.00000 136 D56 -0.01215 0.02055 0.000001000.00000 137 D57 -0.01223 0.03028 0.000001000.00000 138 D58 -0.02950 0.02566 0.000001000.00000 139 D59 -0.01791 0.12486 0.000001000.00000 140 D60 -0.01799 0.13459 0.000001000.00000 141 D61 -0.03526 0.12998 0.000001000.00000 142 D62 0.03232 -0.04218 0.000001000.00000 143 D63 0.03224 -0.03245 0.000001000.00000 144 D64 0.01497 -0.03707 0.000001000.00000 145 D65 0.00252 0.00377 0.000001000.00000 146 D66 0.00584 -0.03445 0.000001000.00000 147 D67 -0.00239 0.04169 0.000001000.00000 148 D68 0.00093 0.00347 0.000001000.00000 149 D69 -0.06592 0.03144 0.000001000.00000 150 D70 0.00812 -0.03470 0.000001000.00000 151 D71 -0.04752 0.12961 0.000001000.00000 152 D72 -0.06737 0.07218 0.000001000.00000 153 D73 0.00668 0.00604 0.000001000.00000 154 D74 -0.04896 0.17036 0.000001000.00000 155 D75 0.06259 -0.02634 0.000001000.00000 156 D76 0.03811 -0.01590 0.000001000.00000 157 D77 0.04424 -0.03085 0.000001000.00000 158 D78 0.03602 -0.11591 0.000001000.00000 159 D79 0.01153 -0.10548 0.000001000.00000 160 D80 0.01767 -0.12043 0.000001000.00000 161 D81 -0.01129 0.04211 0.000001000.00000 162 D82 -0.03578 0.05254 0.000001000.00000 163 D83 -0.02965 0.03759 0.000001000.00000 164 D84 -0.10329 0.06410 0.000001000.00000 165 D85 -0.10289 0.03980 0.000001000.00000 166 D86 -0.12470 0.03943 0.000001000.00000 167 D87 -0.00034 -0.00767 0.000001000.00000 168 D88 -0.00245 -0.01677 0.000001000.00000 169 D89 0.01809 -0.01256 0.000001000.00000 170 D90 0.00174 0.00114 0.000001000.00000 171 D91 -0.00037 -0.00796 0.000001000.00000 172 D92 0.02018 -0.00375 0.000001000.00000 173 D93 -0.02010 0.00057 0.000001000.00000 174 D94 -0.02221 -0.00853 0.000001000.00000 175 D95 -0.00167 -0.00432 0.000001000.00000 176 D96 0.03716 -0.01638 0.000001000.00000 177 D97 0.06049 0.00874 0.000001000.00000 178 D98 0.03716 0.00697 0.000001000.00000 RFO step: Lambda0=1.245636418D-04 Lambda=-1.09318191D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.03015956 RMS(Int)= 0.00165351 Iteration 2 RMS(Cart)= 0.00166942 RMS(Int)= 0.00077899 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00077898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63613 -0.00070 0.00000 -0.00011 0.00063 2.63675 R2 2.62519 -0.00057 0.00000 0.00072 0.00126 2.62644 R3 2.00859 -0.00007 0.00000 -0.00094 -0.00094 2.00766 R4 2.62363 -0.01499 0.00000 -0.05421 -0.05473 2.56889 R5 2.80413 0.00061 0.00000 -0.00436 -0.00402 2.80011 R6 4.16402 0.00293 0.00000 0.04814 0.04760 4.21162 R7 2.00753 -0.00009 0.00000 -0.00103 -0.00103 2.00650 R8 2.79520 0.00044 0.00000 -0.00447 -0.00445 2.79075 R9 4.29693 0.00261 0.00000 0.04156 0.04134 4.33827 R10 2.25458 -0.00208 0.00000 -0.00136 -0.00089 2.25369 R11 2.25434 -0.00270 0.00000 -0.00225 -0.00123 2.25311 R12 4.54278 0.00337 0.00000 0.14146 0.14161 4.68439 R13 4.81664 0.00346 0.00000 0.19669 0.19644 5.01308 R14 2.59549 -0.00472 0.00000 -0.02116 -0.02084 2.57465 R15 2.02975 -0.00050 0.00000 -0.00245 -0.00245 2.02730 R16 2.86404 -0.00072 0.00000 -0.00359 -0.00380 2.86024 R17 2.67304 -0.01608 0.00000 -0.06691 -0.06623 2.60681 R18 2.02855 -0.00026 0.00000 -0.00026 -0.00026 2.02829 R19 2.60121 -0.00439 0.00000 -0.01878 -0.01844 2.58276 R20 2.02885 -0.00029 0.00000 -0.00031 -0.00031 2.02854 R21 2.02997 -0.00053 0.00000 -0.00262 -0.00262 2.02735 R22 2.87135 -0.00079 0.00000 -0.00302 -0.00350 2.86785 R23 2.04030 -0.00016 0.00000 0.00002 -0.00002 2.04027 R24 2.05088 -0.00009 0.00000 -0.00041 -0.00041 2.05047 R25 2.97890 -0.01043 0.00000 -0.05771 -0.05864 2.92026 R26 2.04126 -0.00033 0.00000 -0.00047 -0.00104 2.04021 R27 2.04977 0.00004 0.00000 -0.00003 -0.00003 2.04974 A1 1.93537 -0.00529 0.00000 -0.01453 -0.01829 1.91708 A2 2.22625 -0.00174 0.00000 0.00102 0.00121 2.22746 A3 2.08738 0.00035 0.00000 0.00289 0.00314 2.09052 A4 1.56954 0.00209 0.00000 0.01199 0.01190 1.58144 A5 1.88274 0.00101 0.00000 0.00694 0.00603 1.88877 A6 1.88776 -0.00091 0.00000 -0.01132 -0.01119 1.87657 A7 1.64773 -0.00042 0.00000 -0.02903 -0.02866 1.61907 A8 2.23531 -0.00179 0.00000 0.00141 0.00147 2.23678 A9 1.87914 0.00114 0.00000 0.00637 0.00566 1.88480 A10 1.86864 -0.00043 0.00000 -0.00570 -0.00545 1.86319 A11 2.09576 0.00022 0.00000 -0.00065 -0.00032 2.09544 A12 1.49565 0.00215 0.00000 0.00939 0.00947 1.50512 A13 1.72305 -0.00095 0.00000 -0.02458 -0.02449 1.69856 A14 1.86446 0.00161 0.00000 0.00458 0.00252 1.86697 A15 2.13298 -0.00277 0.00000 -0.00514 -0.00251 2.13047 A16 2.28282 0.00121 0.00000 0.00196 0.00120 2.28402 A17 1.86161 0.00158 0.00000 0.00295 0.00066 1.86227 A18 2.14182 -0.00280 0.00000 -0.00515 -0.00198 2.13984 A19 2.27516 0.00129 0.00000 0.00332 0.00233 2.27749 A20 1.28117 0.00005 0.00000 -0.04431 -0.04442 1.23675 A21 1.15945 -0.00009 0.00000 -0.06823 -0.06796 1.09149 A22 1.65030 0.00055 0.00000 0.00385 0.00395 1.65425 A23 1.69414 0.00009 0.00000 -0.00878 -0.00882 1.68532 A24 1.67160 0.00111 0.00000 0.01684 0.01667 1.68827 A25 2.10302 -0.00038 0.00000 -0.00282 -0.00259 2.10043 A26 2.09535 0.00055 0.00000 -0.00022 -0.00057 2.09478 A27 2.03223 -0.00076 0.00000 -0.00102 -0.00095 2.03128 A28 2.07955 0.00037 0.00000 -0.00152 -0.00167 2.07787 A29 2.08966 0.00103 0.00000 0.00843 0.00845 2.09811 A30 2.08054 -0.00125 0.00000 -0.01006 -0.01006 2.07048 A31 2.07792 0.00041 0.00000 -0.00046 -0.00062 2.07729 A32 2.08137 -0.00126 0.00000 -0.01015 -0.01016 2.07121 A33 2.08681 0.00102 0.00000 0.00791 0.00797 2.09478 A34 1.63970 0.00092 0.00000 -0.00061 -0.00029 1.63941 A35 1.68926 -0.00040 0.00000 -0.01086 -0.01113 1.67813 A36 1.71605 0.00101 0.00000 0.01564 0.01540 1.73145 A37 2.10736 -0.00037 0.00000 -0.00179 -0.00161 2.10576 A38 2.08989 0.00046 0.00000 0.00290 0.00248 2.09237 A39 2.02329 -0.00067 0.00000 -0.00260 -0.00232 2.02097 A40 1.91726 0.00084 0.00000 0.01558 0.01678 1.93404 A41 1.85828 0.00082 0.00000 0.00352 0.00309 1.86137 A42 1.96430 -0.00145 0.00000 -0.00533 -0.00526 1.95904 A43 1.85231 0.00039 0.00000 0.00841 0.00870 1.86101 A44 1.96978 -0.00013 0.00000 -0.01780 -0.01962 1.95015 A45 1.89488 -0.00032 0.00000 -0.00265 -0.00208 1.89280 A46 2.26135 -0.00069 0.00000 -0.02734 -0.02711 2.23424 A47 1.97274 -0.00148 0.00000 -0.00644 -0.00600 1.96674 A48 1.93332 0.00052 0.00000 0.01709 0.01807 1.95139 A49 1.84782 0.00102 0.00000 0.00559 0.00505 1.85287 A50 1.95996 0.00009 0.00000 -0.01861 -0.02075 1.93921 A51 1.89329 -0.00044 0.00000 -0.00201 -0.00151 1.89178 A52 1.84834 0.00045 0.00000 0.00627 0.00689 1.85523 A53 2.14507 0.00015 0.00000 -0.03197 -0.03145 2.11363 D1 0.05157 -0.00103 0.00000 -0.12930 -0.12850 -0.07693 D2 -3.01598 -0.00180 0.00000 -0.14711 -0.14584 3.12136 D3 -0.03561 0.00092 0.00000 0.13227 0.13130 0.09569 D4 3.01284 0.00184 0.00000 0.14389 0.14239 -3.12796 D5 -0.01023 0.00019 0.00000 0.01414 0.01414 0.00391 D6 2.72273 -0.00078 0.00000 0.03318 0.03289 2.75562 D7 -1.72221 -0.00157 0.00000 0.00574 0.00540 -1.71681 D8 -2.70666 0.00090 0.00000 -0.01310 -0.01286 -2.71951 D9 0.02631 -0.00008 0.00000 0.00594 0.00589 0.03220 D10 1.86455 -0.00086 0.00000 -0.02150 -0.02160 1.84295 D11 1.81379 0.00133 0.00000 0.02119 0.02125 1.83504 D12 -1.73643 0.00035 0.00000 0.04022 0.04000 -1.69643 D13 0.10182 -0.00043 0.00000 0.01279 0.01251 0.11432 D14 -2.73386 0.00084 0.00000 -0.10663 -0.10700 -2.84085 D15 0.51062 0.00012 0.00000 -0.11884 -0.11896 0.39166 D16 0.00427 -0.00045 0.00000 -0.08262 -0.08315 -0.07888 D17 -3.03444 -0.00117 0.00000 -0.09484 -0.09511 -3.12955 D18 1.93619 -0.00137 0.00000 -0.10417 -0.10459 1.83160 D19 -1.10253 -0.00209 0.00000 -0.11639 -0.11655 -1.21907 D20 1.17078 -0.00061 0.00000 -0.01240 -0.01230 1.15849 D21 -0.95183 -0.00034 0.00000 -0.00879 -0.00894 -0.96077 D22 -3.00332 0.00023 0.00000 -0.00693 -0.00715 -3.01047 D23 -1.09589 0.00064 0.00000 -0.01554 -0.01557 -1.11146 D24 3.06469 0.00091 0.00000 -0.01193 -0.01221 3.05247 D25 1.01319 0.00148 0.00000 -0.01008 -0.01043 1.00277 D26 -3.02345 -0.00010 0.00000 -0.00967 -0.00944 -3.03288 D27 1.13713 0.00017 0.00000 -0.00606 -0.00608 1.13105 D28 -0.91436 0.00074 0.00000 -0.00421 -0.00429 -0.91866 D29 -0.04761 0.00049 0.00000 0.07244 0.07307 0.02545 D30 3.01121 0.00112 0.00000 0.09194 0.09229 3.10350 D31 2.72413 -0.00097 0.00000 0.09005 0.09036 2.81449 D32 -0.50023 -0.00034 0.00000 0.10956 0.10958 -0.39065 D33 -1.98717 0.00102 0.00000 0.08666 0.08717 -1.90000 D34 1.07165 0.00165 0.00000 0.10617 0.10639 1.17805 D35 0.91544 -0.00045 0.00000 -0.01048 -0.01056 0.90488 D36 3.03640 -0.00072 0.00000 -0.01410 -0.01394 3.02247 D37 -1.19408 -0.00127 0.00000 -0.01347 -0.01335 -1.20743 D38 -1.32895 0.00079 0.00000 -0.01424 -0.01443 -1.34338 D39 0.79202 0.00052 0.00000 -0.01787 -0.01781 0.77421 D40 2.84473 -0.00003 0.00000 -0.01724 -0.01723 2.82750 D41 2.86338 0.00028 0.00000 -0.01482 -0.01528 2.84811 D42 -1.29883 0.00002 0.00000 -0.01844 -0.01866 -1.31750 D43 0.75387 -0.00054 0.00000 -0.01781 -0.01808 0.73580 D44 1.54816 -0.00042 0.00000 -0.06489 -0.06551 1.48265 D45 -1.49977 -0.00134 0.00000 -0.08741 -0.08744 -1.58721 D46 -1.38376 0.00000 0.00000 0.08832 0.08930 -1.29446 D47 1.64063 0.00109 0.00000 0.10274 0.10309 1.74372 D48 0.78625 -0.00016 0.00000 0.00734 0.00488 0.79113 D49 -1.09217 0.00066 0.00000 -0.03672 -0.03315 -1.12533 D50 -1.15398 -0.00017 0.00000 -0.00732 -0.00696 -1.16093 D51 1.71064 0.00023 0.00000 -0.02169 -0.02159 1.68905 D52 -2.91609 -0.00054 0.00000 0.00120 0.00150 -2.91460 D53 -0.05148 -0.00014 0.00000 -0.01318 -0.01314 -0.06462 D54 0.58027 0.00155 0.00000 0.01462 0.01482 0.59509 D55 -2.83830 0.00195 0.00000 0.00025 0.00019 -2.83811 D56 -1.06137 0.00106 0.00000 0.00771 0.00882 -1.05255 D57 -3.05983 -0.00024 0.00000 -0.01163 -0.01155 -3.07138 D58 1.14928 0.00045 0.00000 -0.00762 -0.00801 1.14128 D59 -2.78349 -0.00035 0.00000 -0.00687 -0.00575 -2.78924 D60 1.50124 -0.00165 0.00000 -0.02621 -0.02613 1.47511 D61 -0.57284 -0.00096 0.00000 -0.02220 -0.02258 -0.59542 D62 0.69896 0.00160 0.00000 0.00640 0.00739 0.70634 D63 -1.29950 0.00030 0.00000 -0.01294 -0.01299 -1.31249 D64 2.90961 0.00098 0.00000 -0.00894 -0.00944 2.90017 D65 0.02480 -0.00002 0.00000 0.00164 0.00166 0.02646 D66 2.87612 0.00077 0.00000 -0.00733 -0.00749 2.86863 D67 -2.84127 -0.00078 0.00000 0.01299 0.01312 -2.82815 D68 0.01005 0.00001 0.00000 0.00401 0.00396 0.01401 D69 1.18191 0.00028 0.00000 0.00941 0.00902 1.19093 D70 2.93256 0.00032 0.00000 -0.00407 -0.00452 2.92803 D71 -0.59692 -0.00155 0.00000 -0.00903 -0.00929 -0.60621 D72 -1.66850 -0.00013 0.00000 0.02147 0.02138 -1.64712 D73 0.08215 -0.00009 0.00000 0.00799 0.00783 0.08999 D74 2.83586 -0.00195 0.00000 0.00302 0.00307 2.83892 D75 -1.19994 -0.00093 0.00000 -0.01203 -0.01198 -1.21192 D76 1.01706 -0.00156 0.00000 -0.02823 -0.03001 0.98705 D77 3.01305 -0.00023 0.00000 -0.00956 -0.01001 3.00304 D78 0.53533 0.00088 0.00000 -0.00260 -0.00234 0.53299 D79 2.75233 0.00025 0.00000 -0.01881 -0.02036 2.73196 D80 -1.53487 0.00158 0.00000 -0.00014 -0.00037 -1.53524 D81 -2.97610 -0.00085 0.00000 -0.00724 -0.00679 -2.98289 D82 -0.75910 -0.00148 0.00000 -0.02344 -0.02482 -0.78392 D83 1.23689 -0.00014 0.00000 -0.00477 -0.00482 1.23207 D84 0.53941 -0.00102 0.00000 -0.01174 -0.01157 0.52784 D85 2.54168 0.00055 0.00000 0.00439 0.00522 2.54690 D86 -1.66815 0.00034 0.00000 -0.00346 -0.00280 -1.67095 D87 0.02859 -0.00009 0.00000 0.01525 0.01516 0.04375 D88 -2.17426 0.00034 0.00000 0.01267 0.01250 -2.16177 D89 2.07218 0.00001 0.00000 0.01704 0.01688 2.08907 D90 2.21082 -0.00023 0.00000 0.01769 0.01794 2.22876 D91 0.00796 0.00020 0.00000 0.01511 0.01528 0.02324 D92 -2.02878 -0.00012 0.00000 0.01948 0.01966 -2.00911 D93 -2.02395 -0.00004 0.00000 0.01578 0.01579 -2.00816 D94 2.05638 0.00039 0.00000 0.01319 0.01312 2.06951 D95 0.01964 0.00007 0.00000 0.01757 0.01751 0.03716 D96 -0.25403 0.00054 0.00000 0.04018 0.03957 -0.21446 D97 1.96999 -0.00095 0.00000 0.03061 0.02952 1.99951 D98 -2.24969 -0.00116 0.00000 0.02193 0.02069 -2.22900 Item Value Threshold Converged? Maximum Force 0.016082 0.000450 NO RMS Force 0.002194 0.000300 NO Maximum Displacement 0.180432 0.001800 NO RMS Displacement 0.030304 0.001200 NO Predicted change in Energy=-6.317962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.896337 0.164300 0.437054 2 6 0 0.277516 0.686627 -1.117774 3 1 0 -0.112680 1.287821 -1.902006 4 6 0 0.365119 -0.669322 -1.076589 5 1 0 0.064680 -1.368896 -1.816686 6 6 0 1.413399 -1.029249 -0.100625 7 6 0 1.299157 1.244916 -0.201174 8 8 0 1.797050 -2.094036 0.275326 9 8 0 1.558445 2.376067 0.072387 10 6 0 -1.434551 -1.412052 0.139893 11 6 0 -2.356340 -0.721321 -0.587743 12 6 0 -2.352369 0.657257 -0.538460 13 6 0 -1.403918 1.291069 0.214334 14 1 0 -1.278340 -2.458635 -0.036650 15 1 0 -2.890252 -1.205978 -1.382773 16 1 0 -2.894007 1.201014 -1.288972 17 1 0 -1.249223 2.348660 0.121990 18 6 0 -0.974500 -0.880007 1.480110 19 1 0 -0.028015 -1.316513 1.761731 20 1 0 -1.701075 -1.214384 2.213350 21 6 0 -0.924163 0.664210 1.510480 22 1 0 0.058615 1.015848 1.786356 23 1 0 -1.600439 1.013522 2.283237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.304538 0.000000 3 H 3.281715 1.062407 0.000000 4 C 2.308824 1.359400 2.177157 0.000000 5 H 3.284053 2.181502 2.663998 1.061796 0.000000 6 C 1.395309 2.295441 3.307976 1.476802 2.208906 7 C 1.389852 1.481753 2.210872 2.302843 3.311469 8 O 2.266296 3.461474 4.452506 2.430620 2.811307 9 O 2.266950 2.431351 2.806272 3.466780 4.452491 10 C 3.697027 2.986194 3.634008 2.295711 2.465311 11 C 4.463160 3.033224 3.286024 2.765504 2.791235 12 C 4.387041 2.693095 2.696864 3.071503 3.403128 13 C 3.494409 2.228695 2.479154 2.939235 3.654755 14 H 4.145209 3.671810 4.344451 2.642740 2.481887 15 H 5.301025 3.699585 3.768759 3.313486 2.991061 16 H 5.196281 3.217524 2.849408 3.763664 3.954333 17 H 3.842557 2.574937 2.552190 3.626418 4.393749 18 C 3.228041 3.281902 4.108640 2.894076 3.491098 19 H 2.765992 3.521004 4.495853 2.937596 3.580000 20 H 4.242331 4.315675 5.071507 3.923002 4.402607 21 C 3.058983 2.890026 3.562648 3.183313 4.022607 22 H 2.433716 2.930917 3.702341 3.336195 4.320758 23 H 4.044380 3.898775 4.450273 4.240733 5.025724 6 7 8 9 10 6 C 0.000000 7 C 2.279251 0.000000 8 O 1.192602 3.409333 0.000000 9 O 3.412791 1.192295 4.481065 0.000000 10 C 2.883611 3.827397 3.305554 4.828295 0.000000 11 C 3.813534 4.168715 4.458686 5.035387 1.362446 12 C 4.149338 3.713858 5.044753 4.315310 2.363174 13 C 3.663379 2.735213 4.659276 3.158000 2.704319 14 H 3.048393 4.515180 3.112601 5.606566 1.072802 15 H 4.494058 4.995419 5.050618 5.894017 2.116612 16 H 4.993996 4.332188 5.942256 4.801914 3.316592 17 H 4.306900 2.795877 5.388956 2.808240 3.765319 18 C 2.867587 3.537163 3.256817 4.358843 1.513572 19 H 2.372461 3.489313 2.478872 4.359574 2.148913 20 H 3.884419 4.569406 4.094704 5.300899 2.099840 21 C 3.305701 2.865332 4.066759 3.340944 2.539659 22 H 3.094925 2.354080 3.869980 2.652806 3.291669 23 H 4.351889 3.825375 5.023102 4.089369 3.241119 11 12 13 14 15 11 C 0.000000 12 C 1.379464 0.000000 13 C 2.366463 1.366739 0.000000 14 H 2.117557 3.333787 3.760192 0.000000 15 H 1.073326 2.115143 3.315899 2.445293 0.000000 16 H 2.115699 1.073458 2.118586 4.191864 2.408822 17 H 3.339792 2.124610 1.072827 4.810000 4.194370 18 C 2.492123 2.887270 2.549540 2.210191 3.460125 19 H 3.360860 3.819590 3.329719 2.470208 4.253531 20 H 2.918664 3.391118 3.218953 2.605641 3.787653 21 C 2.893677 2.497594 1.517600 3.503029 3.966614 22 H 3.806062 3.368412 2.164717 4.145218 4.865769 23 H 3.438545 2.941819 2.096666 4.188258 4.475425 16 17 18 19 20 16 H 0.000000 17 H 2.452186 0.000000 18 C 3.960173 3.513439 0.000000 19 H 4.884531 4.196856 1.079667 0.000000 20 H 4.418540 4.156109 1.085063 1.735949 0.000000 21 C 3.464877 2.207021 1.545336 2.188486 2.150984 22 H 4.267307 2.501389 2.180683 2.334099 2.872763 23 H 3.803833 2.564554 2.149946 2.858942 2.231273 21 22 23 21 C 0.000000 22 H 1.079634 0.000000 23 H 1.084676 1.731865 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.968346 0.087416 0.352530 2 6 0 -0.404732 -0.699553 -1.146365 3 1 0 -0.075901 -1.386542 -1.887057 4 6 0 -0.347765 0.657957 -1.189828 5 1 0 0.030001 1.274129 -1.967668 6 6 0 -1.357796 1.187159 -0.251357 7 6 0 -1.485642 -1.088133 -0.210293 8 8 0 -1.628250 2.307993 0.053415 9 8 0 -1.865543 -2.166145 0.129020 10 6 0 1.513179 1.280654 0.001570 11 6 0 2.360693 0.452079 -0.670325 12 6 0 2.209705 -0.912537 -0.536353 13 6 0 1.194543 -1.394060 0.241822 14 1 0 1.470347 2.324788 -0.241030 15 1 0 2.948065 0.826815 -1.486778 16 1 0 2.695021 -1.556445 -1.244987 17 1 0 0.928732 -2.433030 0.212764 18 6 0 0.990830 0.885173 1.365991 19 1 0 0.094461 1.436166 1.608082 20 1 0 1.744320 1.185971 2.086501 21 6 0 0.776228 -0.640101 1.490689 22 1 0 -0.240082 -0.867789 1.775084 23 1 0 1.406690 -1.010008 2.292068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2104472 0.9246978 0.7014478 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.9172622939 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.66D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.005070 -0.004281 0.005493 Ang= 0.99 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601247007 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003224203 -0.000282195 -0.002091611 2 6 0.002020089 0.009162292 -0.002219454 3 1 0.001437687 -0.000655972 -0.001599805 4 6 0.000620974 -0.008994738 -0.001429329 5 1 0.001186062 0.000975926 -0.001974992 6 6 -0.001289757 -0.005698203 0.002965574 7 6 -0.004266872 0.005629458 0.003627766 8 8 0.002529741 0.001461275 -0.002426972 9 8 0.003597153 -0.001394893 -0.002951019 10 6 0.001490856 -0.006036208 0.002582745 11 6 -0.000259061 -0.017139062 -0.004567257 12 6 0.000218246 0.018222211 -0.002670651 13 6 -0.000924081 0.004679562 0.003290085 14 1 -0.001375868 -0.001070982 0.001028272 15 1 -0.001191415 -0.001645641 0.001453872 16 1 -0.001091591 0.001620744 0.001647343 17 1 -0.001309490 0.000954966 0.000309868 18 6 -0.000293315 -0.005428247 0.001343650 19 1 -0.002232396 -0.000608751 0.001210650 20 1 0.000108347 -0.001215776 -0.000513634 21 6 0.000355365 0.005730002 0.002922027 22 1 -0.002619625 0.000866508 0.000443391 23 1 0.000064749 0.000867724 -0.000380516 ------------------------------------------------------------------- Cartesian Forces: Max 0.018222211 RMS 0.004151133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020251135 RMS 0.002161823 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06089 0.00101 0.00547 0.00662 0.01048 Eigenvalues --- 0.01118 0.01370 0.01813 0.02074 0.02348 Eigenvalues --- 0.02629 0.02757 0.03043 0.03363 0.03464 Eigenvalues --- 0.03652 0.03823 0.04601 0.05091 0.05224 Eigenvalues --- 0.05524 0.06443 0.06695 0.07034 0.07223 Eigenvalues --- 0.07606 0.08306 0.09101 0.09350 0.09980 Eigenvalues --- 0.10281 0.11613 0.11731 0.14098 0.15192 Eigenvalues --- 0.15285 0.15483 0.18546 0.19206 0.19549 Eigenvalues --- 0.20884 0.23582 0.24751 0.27781 0.28175 Eigenvalues --- 0.29684 0.29730 0.30775 0.32693 0.34104 Eigenvalues --- 0.34197 0.35825 0.35826 0.35885 0.35890 Eigenvalues --- 0.36021 0.36063 0.37070 0.37087 0.53355 Eigenvalues --- 0.56894 1.00209 1.029451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D74 1 0.49869 0.45289 0.19557 -0.17575 0.16940 D8 D31 D14 D6 D32 1 -0.16383 0.16154 -0.16118 0.15988 0.14388 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05752 0.00834 0.00424 -0.06089 2 R2 0.05497 0.00459 0.00304 0.00101 3 R3 0.00278 -0.00548 -0.00012 0.00547 4 R4 0.01672 -0.12060 0.00042 0.00662 5 R5 0.00244 -0.00453 0.00003 0.01048 6 R6 -0.32241 0.45289 0.00003 0.01118 7 R7 0.00287 -0.00632 0.00006 0.01370 8 R8 0.00518 -0.00822 0.00054 0.01813 9 R9 -0.35734 0.49869 0.00057 0.02074 10 R10 0.00054 -0.00206 0.00032 0.02348 11 R11 0.00892 -0.00286 0.00004 0.02629 12 R12 0.33026 -0.06714 -0.00004 0.02757 13 R13 0.26999 -0.02723 0.00079 0.03043 14 R14 0.04161 -0.09777 0.00003 0.03363 15 R15 0.00105 -0.00394 -0.00130 0.03464 16 R16 0.00241 -0.00623 -0.00060 0.03652 17 R17 -0.23950 0.19557 0.00134 0.03823 18 R18 -0.00031 0.00337 -0.00137 0.04601 19 R19 0.04023 -0.09311 -0.00055 0.05091 20 R20 -0.00033 0.00353 0.00127 0.05224 21 R21 0.00105 -0.00513 0.00009 0.05524 22 R22 0.00848 -0.00462 0.00025 0.06443 23 R23 -0.00162 0.00037 0.00060 0.06695 24 R24 -0.00055 0.00153 -0.00038 0.07034 25 R25 -0.18160 0.04271 0.00001 0.07223 26 R26 -0.00373 -0.00006 -0.00017 0.07606 27 R27 -0.00049 0.00186 -0.00177 0.08306 28 A1 0.04045 -0.03681 -0.00112 0.09101 29 A2 0.03545 0.04797 0.00053 0.09350 30 A3 -0.10891 -0.00192 0.00102 0.09980 31 A4 -0.01390 -0.08976 -0.00190 0.10281 32 A5 0.02924 0.01495 0.00461 0.11613 33 A6 0.04367 0.00353 -0.00182 0.11731 34 A7 0.06815 -0.06147 0.00003 0.14098 35 A8 0.03326 0.04337 0.00200 0.15192 36 A9 0.02133 0.01489 -0.00037 0.15285 37 A10 0.00719 -0.00331 -0.00181 0.15483 38 A11 -0.09709 0.00169 0.00074 0.18546 39 A12 0.01373 -0.09556 0.00168 0.19206 40 A13 0.08287 -0.05315 0.00022 0.19549 41 A14 -0.05112 0.00360 -0.00353 0.20884 42 A15 0.04509 -0.01543 -0.00037 0.23582 43 A16 0.00177 0.01091 -0.00429 0.24751 44 A17 -0.05545 0.00298 -0.00074 0.27781 45 A18 0.05145 -0.01403 0.01139 0.28175 46 A19 -0.00207 0.00941 -0.00048 0.29684 47 A20 -0.09416 0.03928 0.00830 0.29730 48 A21 -0.05672 0.02003 -0.00612 0.30775 49 A22 0.01891 -0.05636 -0.00072 0.32693 50 A23 0.02716 -0.02255 0.00319 0.34104 51 A24 0.02365 -0.06918 0.02030 0.34197 52 A25 0.05620 0.01593 -0.00010 0.35825 53 A26 -0.11944 0.03018 0.00011 0.35826 54 A27 0.03823 0.00689 0.00041 0.35885 55 A28 0.04846 0.01345 0.00089 0.35890 56 A29 -0.01694 -0.00579 0.00004 0.36021 57 A30 -0.02758 -0.01784 0.00187 0.36063 58 A31 0.04777 0.01594 0.00005 0.37070 59 A32 -0.02606 -0.02040 0.00181 0.37087 60 A33 -0.01787 -0.00610 0.00667 0.53355 61 A34 0.00681 -0.04929 0.00049 0.56894 62 A35 0.05621 -0.03330 -0.00213 1.00209 63 A36 0.00841 -0.06042 -0.00162 1.02945 64 A37 0.05729 0.01762 0.000001000.00000 65 A38 -0.12456 0.02459 0.000001000.00000 66 A39 0.04093 0.01207 0.000001000.00000 67 A40 0.00163 -0.00077 0.000001000.00000 68 A41 0.00047 -0.02045 0.000001000.00000 69 A42 0.03282 0.02601 0.000001000.00000 70 A43 -0.00007 0.00386 0.000001000.00000 71 A44 -0.03466 -0.01285 0.000001000.00000 72 A45 -0.00022 0.00274 0.000001000.00000 73 A46 -0.06515 0.06731 0.000001000.00000 74 A47 0.04077 0.02347 0.000001000.00000 75 A48 0.00397 -0.00206 0.000001000.00000 76 A49 -0.00514 -0.01594 0.000001000.00000 77 A50 -0.04630 -0.00817 0.000001000.00000 78 A51 0.00020 0.00221 0.000001000.00000 79 A52 0.00657 -0.00119 0.000001000.00000 80 A53 -0.07787 0.04009 0.000001000.00000 81 D1 -0.15942 -0.00085 0.000001000.00000 82 D2 -0.08897 0.01382 0.000001000.00000 83 D3 0.15551 0.00226 0.000001000.00000 84 D4 0.08519 -0.01594 0.000001000.00000 85 D5 -0.00298 -0.00777 0.000001000.00000 86 D6 -0.14564 0.15988 0.000001000.00000 87 D7 -0.04149 0.10473 0.000001000.00000 88 D8 0.13906 -0.16383 0.000001000.00000 89 D9 -0.00359 0.00382 0.000001000.00000 90 D10 0.10055 -0.05133 0.000001000.00000 91 D11 0.03534 -0.10212 0.000001000.00000 92 D12 -0.10731 0.06553 0.000001000.00000 93 D13 -0.00317 0.01039 0.000001000.00000 94 D14 0.00185 -0.16118 0.000001000.00000 95 D15 0.07663 -0.13945 0.000001000.00000 96 D16 -0.08992 -0.00587 0.000001000.00000 97 D17 -0.01514 0.01585 0.000001000.00000 98 D18 -0.01352 -0.02211 0.000001000.00000 99 D19 0.06127 -0.00039 0.000001000.00000 100 D20 0.11936 -0.00451 0.000001000.00000 101 D21 0.05176 -0.00925 0.000001000.00000 102 D22 -0.00569 -0.00136 0.000001000.00000 103 D23 0.07455 -0.01973 0.000001000.00000 104 D24 0.00695 -0.02447 0.000001000.00000 105 D25 -0.05050 -0.01659 0.000001000.00000 106 D26 0.01210 -0.01445 0.000001000.00000 107 D27 -0.05550 -0.01919 0.000001000.00000 108 D28 -0.11295 -0.01130 0.000001000.00000 109 D29 0.09803 -0.00075 0.000001000.00000 110 D30 0.02075 -0.01841 0.000001000.00000 111 D31 0.00059 0.16154 0.000001000.00000 112 D32 -0.07669 0.14388 0.000001000.00000 113 D33 0.05212 0.01994 0.000001000.00000 114 D34 -0.02516 0.00227 0.000001000.00000 115 D35 -0.05356 -0.00732 0.000001000.00000 116 D36 0.01187 -0.00531 0.000001000.00000 117 D37 0.06084 -0.01587 0.000001000.00000 118 D38 -0.09440 -0.02074 0.000001000.00000 119 D39 -0.02897 -0.01873 0.000001000.00000 120 D40 0.02000 -0.02929 0.000001000.00000 121 D41 0.00215 -0.01201 0.000001000.00000 122 D42 0.06758 -0.01000 0.000001000.00000 123 D43 0.11655 -0.02056 0.000001000.00000 124 D44 -0.05635 -0.03742 0.000001000.00000 125 D45 0.03407 -0.01825 0.000001000.00000 126 D46 0.02103 0.05905 0.000001000.00000 127 D47 -0.06925 0.03534 0.000001000.00000 128 D48 0.09427 0.00489 0.000001000.00000 129 D49 -0.03727 -0.06879 0.000001000.00000 130 D50 0.03839 -0.02418 0.000001000.00000 131 D51 0.04916 -0.06656 0.000001000.00000 132 D52 -0.01594 0.03366 0.000001000.00000 133 D53 -0.00517 -0.00872 0.000001000.00000 134 D54 0.05440 -0.13338 0.000001000.00000 135 D55 0.06517 -0.17575 0.000001000.00000 136 D56 -0.01144 0.01889 0.000001000.00000 137 D57 -0.01247 0.02626 0.000001000.00000 138 D58 -0.03100 0.02112 0.000001000.00000 139 D59 -0.02214 0.12048 0.000001000.00000 140 D60 -0.02316 0.12786 0.000001000.00000 141 D61 -0.04170 0.12272 0.000001000.00000 142 D62 0.04011 -0.04176 0.000001000.00000 143 D63 0.03908 -0.03438 0.000001000.00000 144 D64 0.02055 -0.03952 0.000001000.00000 145 D65 0.00158 0.00413 0.000001000.00000 146 D66 0.01246 -0.03553 0.000001000.00000 147 D67 -0.01054 0.04392 0.000001000.00000 148 D68 0.00034 0.00426 0.000001000.00000 149 D69 -0.06709 0.03115 0.000001000.00000 150 D70 0.01280 -0.03518 0.000001000.00000 151 D71 -0.05580 0.12676 0.000001000.00000 152 D72 -0.07690 0.07378 0.000001000.00000 153 D73 0.00299 0.00746 0.000001000.00000 154 D74 -0.06560 0.16940 0.000001000.00000 155 D75 0.06529 -0.02618 0.000001000.00000 156 D76 0.03871 -0.02011 0.000001000.00000 157 D77 0.04559 -0.03184 0.000001000.00000 158 D78 0.04541 -0.11496 0.000001000.00000 159 D79 0.01883 -0.10889 0.000001000.00000 160 D80 0.02571 -0.12063 0.000001000.00000 161 D81 -0.01408 0.04044 0.000001000.00000 162 D82 -0.04066 0.04651 0.000001000.00000 163 D83 -0.03378 0.03477 0.000001000.00000 164 D84 -0.10293 0.06167 0.000001000.00000 165 D85 -0.10157 0.03918 0.000001000.00000 166 D86 -0.12109 0.03775 0.000001000.00000 167 D87 -0.00146 -0.00329 0.000001000.00000 168 D88 -0.00168 -0.01244 0.000001000.00000 169 D89 0.01633 -0.00772 0.000001000.00000 170 D90 -0.00092 0.00584 0.000001000.00000 171 D91 -0.00114 -0.00332 0.000001000.00000 172 D92 0.01687 0.00140 0.000001000.00000 173 D93 -0.02126 0.00480 0.000001000.00000 174 D94 -0.02148 -0.00435 0.000001000.00000 175 D95 -0.00347 0.00037 0.000001000.00000 176 D96 0.02825 -0.00774 0.000001000.00000 177 D97 0.04908 0.01544 0.000001000.00000 178 D98 0.02851 0.01303 0.000001000.00000 RFO step: Lambda0=2.944144403D-04 Lambda=-4.53737934D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.02416066 RMS(Int)= 0.00095516 Iteration 2 RMS(Cart)= 0.00103339 RMS(Int)= 0.00035725 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00035725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63675 0.00252 0.00000 0.00383 0.00435 2.64110 R2 2.62644 0.00295 0.00000 0.00613 0.00642 2.63286 R3 2.00766 0.00028 0.00000 0.00128 0.00128 2.00894 R4 2.56889 0.01139 0.00000 0.05754 0.05755 2.62644 R5 2.80011 0.00068 0.00000 -0.00152 -0.00131 2.79880 R6 4.21162 0.00462 0.00000 -0.01973 -0.01947 4.19215 R7 2.00650 0.00040 0.00000 0.00188 0.00188 2.00838 R8 2.79075 0.00109 0.00000 0.00271 0.00265 2.79340 R9 4.33827 0.00373 0.00000 -0.04190 -0.04164 4.29663 R10 2.25369 -0.00175 0.00000 -0.00125 -0.00118 2.25252 R11 2.25311 -0.00165 0.00000 -0.00121 -0.00047 2.25264 R12 4.68439 0.00246 0.00000 0.15825 0.15828 4.84267 R13 5.01308 0.00224 0.00000 0.20547 0.20475 5.21783 R14 2.57465 0.00312 0.00000 0.02411 0.02416 2.59881 R15 2.02730 0.00068 0.00000 0.00283 0.00283 2.03013 R16 2.86024 0.00191 0.00000 0.00650 0.00638 2.86661 R17 2.60681 0.02025 0.00000 0.04893 0.04899 2.65580 R18 2.02829 0.00026 0.00000 -0.00001 -0.00001 2.02828 R19 2.58276 0.00162 0.00000 0.01788 0.01789 2.60066 R20 2.02854 0.00022 0.00000 -0.00021 -0.00021 2.02833 R21 2.02735 0.00073 0.00000 0.00321 0.00321 2.03056 R22 2.86785 0.00194 0.00000 0.00623 0.00626 2.87411 R23 2.04027 0.00014 0.00000 0.00031 0.00043 2.04070 R24 2.05047 -0.00004 0.00000 -0.00068 -0.00068 2.04979 R25 2.92026 0.01076 0.00000 0.04311 0.04251 2.96277 R26 2.04021 -0.00060 0.00000 -0.00246 -0.00321 2.03700 R27 2.04974 -0.00003 0.00000 -0.00064 -0.00064 2.04910 A1 1.91708 0.00289 0.00000 0.01677 0.01554 1.93263 A2 2.22746 -0.00010 0.00000 -0.00447 -0.00438 2.22307 A3 2.09052 0.00029 0.00000 0.00393 0.00386 2.09438 A4 1.58144 0.00061 0.00000 0.01827 0.01822 1.59966 A5 1.88877 -0.00050 0.00000 -0.00430 -0.00442 1.88436 A6 1.87657 0.00032 0.00000 -0.00026 -0.00041 1.87616 A7 1.61907 -0.00024 0.00000 -0.00820 -0.00797 1.61110 A8 2.23678 0.00008 0.00000 -0.00307 -0.00302 2.23376 A9 1.88480 -0.00067 0.00000 -0.00502 -0.00540 1.87939 A10 1.86319 0.00092 0.00000 0.00487 0.00487 1.86806 A11 2.09544 0.00023 0.00000 0.00035 0.00050 2.09594 A12 1.50512 0.00046 0.00000 0.01946 0.01923 1.52436 A13 1.69856 -0.00049 0.00000 -0.00636 -0.00618 1.69238 A14 1.86697 -0.00080 0.00000 -0.00761 -0.00835 1.85863 A15 2.13047 0.00011 0.00000 0.00589 0.00624 2.13671 A16 2.28402 0.00075 0.00000 0.00404 0.00365 2.28767 A17 1.86227 -0.00084 0.00000 -0.00792 -0.00908 1.85320 A18 2.13984 -0.00002 0.00000 0.00668 0.00778 2.14763 A19 2.27749 0.00099 0.00000 0.00548 0.00428 2.28177 A20 1.23675 0.00010 0.00000 -0.03925 -0.03872 1.19804 A21 1.09149 0.00007 0.00000 -0.06509 -0.06417 1.02732 A22 1.65425 -0.00007 0.00000 -0.00442 -0.00448 1.64977 A23 1.68532 0.00106 0.00000 0.01065 0.01059 1.69591 A24 1.68827 -0.00045 0.00000 0.01967 0.01986 1.70813 A25 2.10043 -0.00021 0.00000 -0.00144 -0.00144 2.09899 A26 2.09478 -0.00063 0.00000 -0.01192 -0.01199 2.08278 A27 2.03128 0.00065 0.00000 0.00424 0.00391 2.03519 A28 2.07787 -0.00072 0.00000 -0.00078 -0.00088 2.07699 A29 2.09811 -0.00080 0.00000 -0.00457 -0.00454 2.09357 A30 2.07048 0.00173 0.00000 0.00803 0.00805 2.07853 A31 2.07729 -0.00097 0.00000 -0.00288 -0.00300 2.07430 A32 2.07121 0.00192 0.00000 0.00924 0.00931 2.08052 A33 2.09478 -0.00073 0.00000 -0.00588 -0.00583 2.08895 A34 1.63941 0.00011 0.00000 -0.00894 -0.00891 1.63051 A35 1.67813 0.00101 0.00000 0.01391 0.01369 1.69182 A36 1.73145 -0.00071 0.00000 0.01409 0.01430 1.74575 A37 2.10576 -0.00042 0.00000 -0.00435 -0.00427 2.10149 A38 2.09237 -0.00026 0.00000 -0.00480 -0.00503 2.08734 A39 2.02097 0.00052 0.00000 0.00210 0.00202 2.02299 A40 1.93404 -0.00053 0.00000 0.00225 0.00252 1.93656 A41 1.86137 -0.00079 0.00000 -0.00615 -0.00610 1.85527 A42 1.95904 0.00105 0.00000 0.00325 0.00310 1.96214 A43 1.86101 0.00008 0.00000 0.00007 0.00010 1.86112 A44 1.95015 -0.00038 0.00000 -0.00074 -0.00104 1.94911 A45 1.89280 0.00052 0.00000 0.00085 0.00096 1.89377 A46 2.23424 0.00007 0.00000 -0.03485 -0.03496 2.19928 A47 1.96674 0.00141 0.00000 0.00137 0.00152 1.96825 A48 1.95139 -0.00060 0.00000 0.00653 0.00713 1.95852 A49 1.85287 -0.00107 0.00000 -0.00389 -0.00405 1.84882 A50 1.93921 -0.00086 0.00000 -0.00968 -0.01065 1.92856 A51 1.89178 0.00067 0.00000 0.00425 0.00448 1.89626 A52 1.85523 0.00043 0.00000 0.00177 0.00199 1.85722 A53 2.11363 0.00110 0.00000 -0.02304 -0.02303 2.09060 D1 -0.07693 0.00070 0.00000 -0.07706 -0.07749 -0.15442 D2 3.12136 -0.00038 0.00000 -0.11521 -0.11589 3.00547 D3 0.09569 -0.00073 0.00000 0.08100 0.08159 0.17728 D4 -3.12796 0.00083 0.00000 0.12965 0.13040 -2.99756 D5 0.00391 0.00012 0.00000 0.01682 0.01680 0.02071 D6 2.75562 -0.00086 0.00000 -0.00494 -0.00477 2.75085 D7 -1.71681 -0.00130 0.00000 -0.01205 -0.01184 -1.72864 D8 -2.71951 0.00085 0.00000 0.02838 0.02838 -2.69114 D9 0.03220 -0.00013 0.00000 0.00662 0.00681 0.03901 D10 1.84295 -0.00057 0.00000 -0.00048 -0.00026 1.84270 D11 1.83504 0.00118 0.00000 0.03924 0.03905 1.87409 D12 -1.69643 0.00020 0.00000 0.01747 0.01749 -1.67894 D13 0.11432 -0.00024 0.00000 0.01037 0.01042 0.12474 D14 -2.84085 0.00145 0.00000 -0.03966 -0.03933 -2.88018 D15 0.39166 -0.00020 0.00000 -0.09356 -0.09346 0.29819 D16 -0.07888 0.00070 0.00000 -0.05232 -0.05202 -0.13090 D17 -3.12955 -0.00095 0.00000 -0.10621 -0.10616 3.04747 D18 1.83160 0.00086 0.00000 -0.05632 -0.05606 1.77554 D19 -1.21907 -0.00078 0.00000 -0.11022 -0.11020 -1.32927 D20 1.15849 -0.00031 0.00000 -0.00941 -0.00930 1.14919 D21 -0.96077 -0.00005 0.00000 -0.00551 -0.00540 -0.96617 D22 -3.01047 -0.00068 0.00000 -0.01390 -0.01406 -3.02453 D23 -1.11146 -0.00055 0.00000 -0.01218 -0.01223 -1.12369 D24 3.05247 -0.00029 0.00000 -0.00828 -0.00833 3.04414 D25 1.00277 -0.00092 0.00000 -0.01667 -0.01699 0.98578 D26 -3.03288 0.00001 0.00000 -0.00467 -0.00468 -3.03756 D27 1.13105 0.00027 0.00000 -0.00078 -0.00078 1.13027 D28 -0.91866 -0.00036 0.00000 -0.00916 -0.00944 -0.92809 D29 0.02545 -0.00039 0.00000 0.04166 0.04117 0.06662 D30 3.10350 0.00078 0.00000 0.08443 0.08422 -3.09546 D31 2.81449 -0.00130 0.00000 0.02120 0.02084 2.83532 D32 -0.39065 -0.00013 0.00000 0.06398 0.06389 -0.32676 D33 -1.90000 -0.00102 0.00000 0.04018 0.03968 -1.86032 D34 1.17805 0.00015 0.00000 0.08296 0.08274 1.26078 D35 0.90488 0.00089 0.00000 -0.00475 -0.00457 0.90031 D36 3.02247 0.00084 0.00000 -0.00524 -0.00511 3.01735 D37 -1.20743 0.00162 0.00000 0.00494 0.00518 -1.20225 D38 -1.34338 0.00051 0.00000 -0.00876 -0.00885 -1.35223 D39 0.77421 0.00046 0.00000 -0.00925 -0.00939 0.76482 D40 2.82750 0.00124 0.00000 0.00093 0.00090 2.82840 D41 2.84811 0.00022 0.00000 -0.01127 -0.01147 2.83664 D42 -1.31750 0.00017 0.00000 -0.01177 -0.01201 -1.32950 D43 0.73580 0.00095 0.00000 -0.00159 -0.00171 0.73408 D44 1.48265 0.00084 0.00000 -0.00849 -0.00731 1.47533 D45 -1.58721 -0.00047 0.00000 -0.05636 -0.05577 -1.64299 D46 -1.29446 -0.00139 0.00000 0.02069 0.02090 -1.27356 D47 1.74372 0.00046 0.00000 0.08136 0.08217 1.82589 D48 0.79113 -0.00062 0.00000 -0.03810 -0.03879 0.75233 D49 -1.12533 0.00133 0.00000 0.01868 0.02031 -1.10501 D50 -1.16093 0.00042 0.00000 -0.00614 -0.00615 -1.16708 D51 1.68905 0.00153 0.00000 0.00559 0.00553 1.69458 D52 -2.91460 -0.00074 0.00000 -0.01568 -0.01557 -2.93017 D53 -0.06462 0.00037 0.00000 -0.00394 -0.00389 -0.06851 D54 0.59509 -0.00027 0.00000 0.01193 0.01202 0.60711 D55 -2.83811 0.00084 0.00000 0.02366 0.02370 -2.81441 D56 -1.05255 -0.00052 0.00000 -0.02292 -0.02293 -1.07547 D57 -3.07138 0.00009 0.00000 -0.02068 -0.02089 -3.09227 D58 1.14128 -0.00063 0.00000 -0.01968 -0.01996 1.12131 D59 -2.78924 -0.00004 0.00000 -0.02707 -0.02686 -2.81611 D60 1.47511 0.00058 0.00000 -0.02483 -0.02483 1.45028 D61 -0.59542 -0.00014 0.00000 -0.02383 -0.02390 -0.61932 D62 0.70634 0.00058 0.00000 0.00047 0.00068 0.70703 D63 -1.31249 0.00120 0.00000 0.00271 0.00272 -1.30977 D64 2.90017 0.00047 0.00000 0.00371 0.00364 2.90381 D65 0.02646 -0.00005 0.00000 0.00594 0.00599 0.03245 D66 2.86863 0.00063 0.00000 0.00671 0.00674 2.87537 D67 -2.82815 -0.00073 0.00000 -0.00352 -0.00349 -2.83164 D68 0.01401 -0.00005 0.00000 -0.00275 -0.00274 0.01128 D69 1.19093 -0.00049 0.00000 -0.00364 -0.00350 1.18743 D70 2.92803 0.00069 0.00000 0.00649 0.00641 2.93445 D71 -0.60621 0.00032 0.00000 -0.01375 -0.01384 -0.62006 D72 -1.64712 -0.00165 0.00000 -0.00707 -0.00690 -1.65402 D73 0.08999 -0.00046 0.00000 0.00306 0.00301 0.09300 D74 2.83892 -0.00083 0.00000 -0.01718 -0.01724 2.82168 D75 -1.21192 0.00091 0.00000 0.00573 0.00595 -1.20597 D76 0.98705 0.00040 0.00000 -0.00094 -0.00143 0.98562 D77 3.00304 -0.00001 0.00000 0.00226 0.00222 3.00526 D78 0.53299 0.00054 0.00000 0.00249 0.00276 0.53575 D79 2.73196 0.00003 0.00000 -0.00417 -0.00463 2.72733 D80 -1.53524 -0.00038 0.00000 -0.00098 -0.00097 -1.53621 D81 -2.98289 0.00000 0.00000 -0.01811 -0.01790 -3.00079 D82 -0.78392 -0.00051 0.00000 -0.02478 -0.02528 -0.80920 D83 1.23207 -0.00093 0.00000 -0.02159 -0.02163 1.21044 D84 0.52784 0.00104 0.00000 0.02664 0.02628 0.55412 D85 2.54690 -0.00013 0.00000 0.02053 0.02039 2.56729 D86 -1.67095 0.00034 0.00000 0.02119 0.02105 -1.64991 D87 0.04375 0.00008 0.00000 0.01687 0.01689 0.06064 D88 -2.16177 0.00046 0.00000 0.01482 0.01472 -2.14705 D89 2.08907 0.00002 0.00000 0.01560 0.01566 2.10472 D90 2.22876 -0.00010 0.00000 0.02180 0.02184 2.25060 D91 0.02324 0.00028 0.00000 0.01975 0.01967 0.04291 D92 -2.00911 -0.00016 0.00000 0.02053 0.02061 -1.98850 D93 -2.00816 0.00011 0.00000 0.02198 0.02196 -1.98620 D94 2.06951 0.00049 0.00000 0.01994 0.01979 2.08929 D95 0.03716 0.00005 0.00000 0.02071 0.02073 0.05788 D96 -0.21446 -0.00167 0.00000 -0.00494 -0.00495 -0.21941 D97 1.99951 -0.00093 0.00000 -0.00565 -0.00581 1.99371 D98 -2.22900 -0.00033 0.00000 -0.00468 -0.00496 -2.23396 Item Value Threshold Converged? Maximum Force 0.020251 0.000450 NO RMS Force 0.002162 0.000300 NO Maximum Displacement 0.146110 0.001800 NO RMS Displacement 0.024353 0.001200 NO Predicted change in Energy=-2.547622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.831889 0.173183 0.475012 2 6 0 0.264879 0.701168 -1.121991 3 1 0 -0.120346 1.295345 -1.914897 4 6 0 0.357192 -0.684797 -1.074337 5 1 0 0.077064 -1.385133 -1.823058 6 6 0 1.403826 -1.031457 -0.089717 7 6 0 1.288758 1.258880 -0.208662 8 8 0 1.846850 -2.086653 0.243611 9 8 0 1.618193 2.386238 -0.004931 10 6 0 -1.417646 -1.429226 0.136195 11 6 0 -2.349062 -0.731542 -0.596580 12 6 0 -2.349900 0.672604 -0.537436 13 6 0 -1.392955 1.305773 0.222369 14 1 0 -1.267689 -2.478722 -0.037549 15 1 0 -2.884309 -1.220844 -1.387848 16 1 0 -2.893829 1.227652 -1.277795 17 1 0 -1.246972 2.367077 0.139147 18 6 0 -0.984904 -0.895833 1.488730 19 1 0 -0.048938 -1.337736 1.796727 20 1 0 -1.733644 -1.226943 2.200302 21 6 0 -0.924624 0.670474 1.522458 22 1 0 0.059827 1.004284 1.807714 23 1 0 -1.603214 1.027128 2.289335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.298850 0.000000 3 H 3.283617 1.063083 0.000000 4 C 2.304636 1.389853 2.203531 0.000000 5 H 3.284644 2.208941 2.689307 1.062791 0.000000 6 C 1.397611 2.316199 3.326919 1.478206 2.211301 7 C 1.393248 1.481061 2.213175 2.322733 3.326451 8 O 2.271702 3.484171 4.468437 2.433366 2.809874 9 O 2.274561 2.432847 2.803664 3.487838 4.461379 10 C 3.638954 2.992072 3.648733 2.273678 2.464705 11 C 4.409897 3.026781 3.288374 2.748499 2.795982 12 C 4.331493 2.679476 2.693717 3.075572 3.431801 13 C 3.427274 2.218393 2.487478 2.950734 3.685878 14 H 4.111290 3.692761 4.368572 2.633123 2.488442 15 H 5.258906 3.698945 3.774716 3.300449 2.997687 16 H 5.149432 3.206072 2.846522 3.777299 3.993765 17 H 3.795440 2.579034 2.576236 3.655109 4.436485 18 C 3.178796 3.305788 4.139251 2.900874 3.512140 19 H 2.750876 3.574147 4.551304 2.972252 3.622288 20 H 4.201191 4.330050 5.089158 3.922853 4.414873 21 C 2.990452 2.899822 3.585071 3.197367 4.052329 22 H 2.367916 2.952473 3.738316 3.353750 4.346506 23 H 3.977553 3.902969 4.466140 4.253019 5.055107 6 7 8 9 10 6 C 0.000000 7 C 2.296308 0.000000 8 O 1.191980 3.421784 0.000000 9 O 3.425461 1.192045 4.485623 0.000000 10 C 2.858313 3.830072 3.331769 4.877909 0.000000 11 C 3.798819 4.164852 4.488644 5.080326 1.375230 12 C 4.146653 3.700222 5.082937 4.354981 2.395948 13 C 3.658145 2.716537 4.690985 3.207192 2.736467 14 H 3.038797 4.531486 3.151686 5.656609 1.074298 15 H 4.484318 4.995398 5.078893 5.932624 2.125378 16 H 4.998493 4.317181 5.981081 4.829166 3.352235 17 H 4.316149 2.789086 5.423870 2.868849 3.800139 18 C 2.866342 3.562789 3.314696 4.447373 1.516946 19 H 2.400626 3.543082 2.562628 4.460189 2.153856 20 H 3.889231 4.595360 4.169854 5.399346 2.097930 21 C 3.304142 2.870898 4.113182 3.426759 2.563890 22 H 3.090440 2.375050 3.897918 2.761156 3.301343 23 H 4.352005 3.828472 5.077752 4.181901 3.271715 11 12 13 14 15 11 C 0.000000 12 C 1.405391 0.000000 13 C 2.394883 1.376208 0.000000 14 H 2.129442 3.369262 3.795478 0.000000 15 H 1.073318 2.143348 3.346749 2.453371 0.000000 16 H 2.144590 1.073344 2.123492 4.233173 2.450986 17 H 3.370065 2.132007 1.074525 4.849064 4.229157 18 C 2.497286 2.903198 2.572400 2.216987 3.462380 19 H 3.374309 3.845024 3.357547 2.480277 4.265503 20 H 2.906322 3.388696 3.231553 2.606154 3.768141 21 C 2.912901 2.504911 1.520911 3.531112 3.985892 22 H 3.820532 3.378834 2.171357 4.159161 4.881675 23 H 3.460883 2.945142 2.096235 4.221131 4.496250 16 17 18 19 20 16 H 0.000000 17 H 2.453193 0.000000 18 C 3.975782 3.540712 0.000000 19 H 4.911955 4.231843 1.079894 0.000000 20 H 4.412281 4.171593 1.084703 1.735909 0.000000 21 C 3.468376 2.212673 1.567830 2.207930 2.171216 22 H 4.277188 2.519731 2.191724 2.344569 2.889470 23 H 3.798725 2.558453 2.172799 2.872458 2.259596 21 22 23 21 C 0.000000 22 H 1.077934 0.000000 23 H 1.084337 1.731527 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.898192 0.105698 0.410271 2 6 0 -0.409668 -0.717982 -1.135872 3 1 0 -0.100245 -1.408894 -1.882224 4 6 0 -0.335707 0.668943 -1.187459 5 1 0 0.024055 1.275669 -1.982430 6 6 0 -1.330851 1.207309 -0.236175 7 6 0 -1.490392 -1.083009 -0.191239 8 8 0 -1.643830 2.328884 0.018642 9 8 0 -1.951539 -2.145601 0.090213 10 6 0 1.518518 1.280768 -0.022499 11 6 0 2.358023 0.426489 -0.698294 12 6 0 2.191354 -0.959911 -0.539427 13 6 0 1.167668 -1.418597 0.257834 14 1 0 1.494487 2.325576 -0.271328 15 1 0 2.945768 0.790763 -1.519191 16 1 0 2.663156 -1.627257 -1.235215 17 1 0 0.895788 -2.458123 0.249448 18 6 0 1.028766 0.900633 1.361973 19 1 0 0.153079 1.471860 1.632239 20 1 0 1.813565 1.189964 2.052594 21 6 0 0.781986 -0.640878 1.506662 22 1 0 -0.234520 -0.833672 1.809130 23 1 0 1.415164 -1.020323 2.300950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1966380 0.9218184 0.6976213 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.1398138354 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.003028 -0.002655 0.006369 Ang= 0.86 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601735884 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.007900526 0.000443411 0.000995218 2 6 0.000128581 -0.012766751 0.003336082 3 1 0.002352229 -0.001378045 -0.001883394 4 6 -0.004200440 0.012341426 0.002242185 5 1 0.001790847 0.002099277 -0.002336151 6 6 -0.000949613 0.001183532 -0.003902288 7 6 -0.001642579 -0.001252270 -0.003533074 8 8 0.000242580 0.001669420 0.001107755 9 8 0.000915635 -0.002297748 0.001300888 10 6 -0.001609691 0.005318176 -0.003108007 11 6 0.003556598 0.005007299 0.001736869 12 6 0.003482248 -0.006931770 -0.000131856 13 6 -0.001510551 -0.003580880 -0.001285520 14 1 -0.001324809 0.000236386 0.000969816 15 1 -0.001284466 0.000035323 0.001014746 16 1 -0.001476514 -0.000200784 0.001075944 17 1 -0.001205294 -0.000271191 0.000279282 18 6 -0.001103786 0.002811963 -0.000012652 19 1 -0.001200658 0.000551845 0.000676436 20 1 0.000044882 -0.000009588 0.000141025 21 6 -0.000859897 -0.003211206 0.001257074 22 1 -0.001663251 0.001027898 -0.000009037 23 1 -0.000382576 -0.000825724 0.000068658 ------------------------------------------------------------------- Cartesian Forces: Max 0.012766751 RMS 0.003139770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013898508 RMS 0.001662439 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06262 0.00260 0.00547 0.00678 0.01051 Eigenvalues --- 0.01127 0.01386 0.01870 0.02073 0.02363 Eigenvalues --- 0.02642 0.02779 0.03068 0.03347 0.03498 Eigenvalues --- 0.03684 0.03880 0.04619 0.05079 0.05241 Eigenvalues --- 0.05520 0.06429 0.06703 0.06996 0.07176 Eigenvalues --- 0.07564 0.08305 0.09167 0.09334 0.09933 Eigenvalues --- 0.10153 0.11596 0.11710 0.14080 0.15224 Eigenvalues --- 0.15300 0.15516 0.18378 0.18954 0.19399 Eigenvalues --- 0.20919 0.23566 0.24864 0.27898 0.28058 Eigenvalues --- 0.29708 0.29805 0.30822 0.32836 0.34186 Eigenvalues --- 0.35825 0.35826 0.35882 0.35887 0.36007 Eigenvalues --- 0.36022 0.36870 0.37070 0.37232 0.53349 Eigenvalues --- 0.56919 1.00122 1.030671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D74 1 0.49709 0.44719 0.20197 -0.17723 0.17034 D8 D31 D6 D14 D54 1 -0.16607 0.15761 0.15698 -0.15320 -0.13369 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05649 0.00775 -0.00150 -0.06262 2 R2 0.05390 0.00381 -0.00006 0.00260 3 R3 0.00331 -0.00532 0.00007 0.00547 4 R4 0.01742 -0.11276 -0.00012 0.00678 5 R5 0.00277 -0.00402 -0.00007 0.01051 6 R6 -0.33594 0.44719 0.00002 0.01127 7 R7 0.00336 -0.00622 -0.00047 0.01386 8 R8 0.00540 -0.00801 0.00072 0.01870 9 R9 -0.37004 0.49709 0.00101 0.02073 10 R10 0.00142 -0.00170 -0.00056 0.02363 11 R11 0.00943 -0.00259 -0.00005 0.02642 12 R12 0.31809 -0.09721 0.00042 0.02779 13 R13 0.24860 -0.06683 0.00090 0.03068 14 R14 0.04392 -0.09496 -0.00070 0.03347 15 R15 0.00102 -0.00365 -0.00157 0.03498 16 R16 0.00418 -0.00620 0.00115 0.03684 17 R17 -0.23884 0.20197 0.00156 0.03880 18 R18 -0.00038 0.00344 0.00006 0.04619 19 R19 0.04249 -0.09186 0.00132 0.05079 20 R20 -0.00039 0.00359 0.00106 0.05241 21 R21 0.00098 -0.00496 -0.00002 0.05520 22 R22 0.00957 -0.00404 0.00035 0.06429 23 R23 -0.00152 0.00013 0.00067 0.06703 24 R24 -0.00061 0.00153 -0.00026 0.06996 25 R25 -0.18007 0.04610 0.00012 0.07176 26 R26 -0.00257 0.00027 -0.00019 0.07564 27 R27 -0.00054 0.00191 -0.00131 0.08305 28 A1 0.03283 -0.03204 -0.00148 0.09167 29 A2 0.03058 0.04984 0.00059 0.09334 30 A3 -0.10652 -0.00123 0.00136 0.09933 31 A4 -0.00944 -0.09130 -0.00011 0.10153 32 A5 0.02679 0.01428 0.00391 0.11596 33 A6 0.04336 0.00444 -0.00167 0.11710 34 A7 0.07336 -0.06072 -0.00042 0.14080 35 A8 0.02864 0.04595 -0.00187 0.15224 36 A9 0.01848 0.01495 0.00046 0.15300 37 A10 0.00767 -0.00378 0.00059 0.15516 38 A11 -0.09536 0.00324 0.00128 0.18378 39 A12 0.01841 -0.09773 0.00175 0.18954 40 A13 0.08618 -0.05230 0.00028 0.19399 41 A14 -0.05011 0.00237 -0.00106 0.20919 42 A15 0.04620 -0.01351 -0.00036 0.23566 43 A16 0.00254 0.01071 -0.00029 0.24864 44 A17 -0.05475 0.00228 0.00026 0.27898 45 A18 0.05113 -0.01200 0.00278 0.28058 46 A19 0.00119 0.00878 -0.00052 0.29708 47 A20 -0.08864 0.04392 0.00048 0.29805 48 A21 -0.04683 0.03049 0.00037 0.30822 49 A22 0.02326 -0.05605 -0.00014 0.32836 50 A23 0.02945 -0.02367 -0.00017 0.34186 51 A24 0.02571 -0.07228 -0.00017 0.35825 52 A25 0.05249 0.01808 0.00006 0.35826 53 A26 -0.11763 0.03184 0.00139 0.35882 54 A27 0.03474 0.00868 0.00063 0.35887 55 A28 0.04512 0.01363 0.00354 0.36007 56 A29 -0.01526 -0.00594 0.00059 0.36022 57 A30 -0.02496 -0.01783 0.01489 0.36870 58 A31 0.04423 0.01589 0.00006 0.37070 59 A32 -0.02324 -0.02020 -0.01289 0.37232 60 A33 -0.01561 -0.00637 -0.00499 0.53349 61 A34 0.01180 -0.04769 -0.00012 0.56919 62 A35 0.05737 -0.03468 -0.00185 1.00122 63 A36 0.01067 -0.06269 -0.00138 1.03067 64 A37 0.05443 0.01913 0.000001000.00000 65 A38 -0.12315 0.02528 0.000001000.00000 66 A39 0.03726 0.01360 0.000001000.00000 67 A40 0.00271 -0.00203 0.000001000.00000 68 A41 0.00150 -0.01935 0.000001000.00000 69 A42 0.02998 0.02711 0.000001000.00000 70 A43 0.00004 0.00437 0.000001000.00000 71 A44 -0.03537 -0.01408 0.000001000.00000 72 A45 0.00149 0.00266 0.000001000.00000 73 A46 -0.06341 0.07248 0.000001000.00000 74 A47 0.03847 0.02471 0.000001000.00000 75 A48 0.00369 -0.00270 0.000001000.00000 76 A49 -0.00473 -0.01579 0.000001000.00000 77 A50 -0.04530 -0.00864 0.000001000.00000 78 A51 0.00148 0.00211 0.000001000.00000 79 A52 0.00670 -0.00129 0.000001000.00000 80 A53 -0.07600 0.04406 0.000001000.00000 81 D1 -0.14507 0.01258 0.000001000.00000 82 D2 -0.07554 0.03397 0.000001000.00000 83 D3 0.14004 -0.01217 0.000001000.00000 84 D4 0.07100 -0.03885 0.000001000.00000 85 D5 -0.00397 -0.01133 0.000001000.00000 86 D6 -0.15503 0.15698 0.000001000.00000 87 D7 -0.04824 0.10273 0.000001000.00000 88 D8 0.14609 -0.16607 0.000001000.00000 89 D9 -0.00498 0.00224 0.000001000.00000 90 D10 0.10182 -0.05201 0.000001000.00000 91 D11 0.03834 -0.10536 0.000001000.00000 92 D12 -0.11272 0.06295 0.000001000.00000 93 D13 -0.00592 0.00870 0.000001000.00000 94 D14 0.02295 -0.15320 0.000001000.00000 95 D15 0.09813 -0.12313 0.000001000.00000 96 D16 -0.07741 0.00254 0.000001000.00000 97 D17 -0.00222 0.03262 0.000001000.00000 98 D18 -0.00093 -0.01222 0.000001000.00000 99 D19 0.07426 0.01785 0.000001000.00000 100 D20 0.11761 -0.00243 0.000001000.00000 101 D21 0.05188 -0.00841 0.000001000.00000 102 D22 -0.00458 0.00110 0.000001000.00000 103 D23 0.07514 -0.01828 0.000001000.00000 104 D24 0.00942 -0.02425 0.000001000.00000 105 D25 -0.04704 -0.01474 0.000001000.00000 106 D26 0.01440 -0.01290 0.000001000.00000 107 D27 -0.05133 -0.01888 0.000001000.00000 108 D28 -0.10779 -0.00937 0.000001000.00000 109 D29 0.08816 -0.00658 0.000001000.00000 110 D30 0.01087 -0.03090 0.000001000.00000 111 D31 -0.01691 0.15761 0.000001000.00000 112 D32 -0.09420 0.13329 0.000001000.00000 113 D33 0.04205 0.01394 0.000001000.00000 114 D34 -0.03524 -0.01038 0.000001000.00000 115 D35 -0.04856 -0.00692 0.000001000.00000 116 D36 0.01460 -0.00339 0.000001000.00000 117 D37 0.06266 -0.01542 0.000001000.00000 118 D38 -0.08702 -0.02017 0.000001000.00000 119 D39 -0.02386 -0.01665 0.000001000.00000 120 D40 0.02420 -0.02868 0.000001000.00000 121 D41 0.00550 -0.01140 0.000001000.00000 122 D42 0.06867 -0.00787 0.000001000.00000 123 D43 0.11672 -0.01990 0.000001000.00000 124 D44 -0.04654 -0.04053 0.000001000.00000 125 D45 0.04229 -0.01312 0.000001000.00000 126 D46 0.00505 0.05859 0.000001000.00000 127 D47 -0.08318 0.02448 0.000001000.00000 128 D48 0.09641 0.01082 0.000001000.00000 129 D49 -0.03348 -0.06935 0.000001000.00000 130 D50 0.04042 -0.02275 0.000001000.00000 131 D51 0.05616 -0.06629 0.000001000.00000 132 D52 -0.01853 0.03570 0.000001000.00000 133 D53 -0.00279 -0.00784 0.000001000.00000 134 D54 0.06092 -0.13369 0.000001000.00000 135 D55 0.07666 -0.17723 0.000001000.00000 136 D56 -0.01000 0.02351 0.000001000.00000 137 D57 -0.01227 0.03029 0.000001000.00000 138 D58 -0.03175 0.02411 0.000001000.00000 139 D59 -0.02468 0.12455 0.000001000.00000 140 D60 -0.02694 0.13133 0.000001000.00000 141 D61 -0.04642 0.12515 0.000001000.00000 142 D62 0.04633 -0.04063 0.000001000.00000 143 D63 0.04406 -0.03385 0.000001000.00000 144 D64 0.02458 -0.04003 0.000001000.00000 145 D65 0.00027 0.00365 0.000001000.00000 146 D66 0.01741 -0.03684 0.000001000.00000 147 D67 -0.01677 0.04493 0.000001000.00000 148 D68 0.00037 0.00445 0.000001000.00000 149 D69 -0.06711 0.03057 0.000001000.00000 150 D70 0.01623 -0.03581 0.000001000.00000 151 D71 -0.06218 0.12727 0.000001000.00000 152 D72 -0.08308 0.07364 0.000001000.00000 153 D73 0.00027 0.00725 0.000001000.00000 154 D74 -0.07814 0.17034 0.000001000.00000 155 D75 0.06741 -0.02547 0.000001000.00000 156 D76 0.04014 -0.01949 0.000001000.00000 157 D77 0.04725 -0.03174 0.000001000.00000 158 D78 0.05368 -0.11292 0.000001000.00000 159 D79 0.02641 -0.10695 0.000001000.00000 160 D80 0.03352 -0.11920 0.000001000.00000 161 D81 -0.01517 0.04417 0.000001000.00000 162 D82 -0.04244 0.05015 0.000001000.00000 163 D83 -0.03533 0.03790 0.000001000.00000 164 D84 -0.10655 0.05514 0.000001000.00000 165 D85 -0.10337 0.03360 0.000001000.00000 166 D86 -0.12114 0.03169 0.000001000.00000 167 D87 -0.00363 -0.00609 0.000001000.00000 168 D88 -0.00220 -0.01475 0.000001000.00000 169 D89 0.01432 -0.00957 0.000001000.00000 170 D90 -0.00451 0.00128 0.000001000.00000 171 D91 -0.00308 -0.00738 0.000001000.00000 172 D92 0.01345 -0.00221 0.000001000.00000 173 D93 -0.02409 0.00008 0.000001000.00000 174 D94 -0.02266 -0.00858 0.000001000.00000 175 D95 -0.00614 -0.00340 0.000001000.00000 176 D96 0.02469 -0.00564 0.000001000.00000 177 D97 0.04285 0.01826 0.000001000.00000 178 D98 0.02448 0.01545 0.000001000.00000 RFO step: Lambda0=3.589529900D-05 Lambda=-1.81431506D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01044790 RMS(Int)= 0.00008352 Iteration 2 RMS(Cart)= 0.00006595 RMS(Int)= 0.00004178 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64110 -0.00075 0.00000 0.00085 0.00089 2.64199 R2 2.63286 -0.00071 0.00000 0.00056 0.00061 2.63347 R3 2.00894 -0.00022 0.00000 -0.00075 -0.00075 2.00818 R4 2.62644 -0.01390 0.00000 -0.03729 -0.03731 2.58914 R5 2.79880 0.00039 0.00000 -0.00003 0.00000 2.79880 R6 4.19215 0.00216 0.00000 0.03273 0.03273 4.22488 R7 2.00838 -0.00021 0.00000 -0.00072 -0.00072 2.00767 R8 2.79340 0.00039 0.00000 0.00170 0.00169 2.79509 R9 4.29663 0.00153 0.00000 0.03186 0.03187 4.32850 R10 2.25252 -0.00138 0.00000 -0.00104 -0.00101 2.25151 R11 2.25264 -0.00165 0.00000 -0.00173 -0.00170 2.25094 R12 4.84267 0.00160 0.00000 0.01234 0.01234 4.85500 R13 5.21783 0.00122 0.00000 0.03104 0.03104 5.24887 R14 2.59881 -0.00497 0.00000 -0.01562 -0.01561 2.58320 R15 2.03013 -0.00057 0.00000 -0.00132 -0.00132 2.02881 R16 2.86661 -0.00078 0.00000 -0.00211 -0.00212 2.86450 R17 2.65580 -0.00912 0.00000 -0.02203 -0.02201 2.63380 R18 2.02828 -0.00012 0.00000 -0.00009 -0.00009 2.02819 R19 2.60066 -0.00293 0.00000 -0.00895 -0.00894 2.59172 R20 2.02833 -0.00010 0.00000 -0.00001 -0.00001 2.02832 R21 2.03056 -0.00045 0.00000 -0.00107 -0.00107 2.02949 R22 2.87411 -0.00127 0.00000 -0.00257 -0.00263 2.87148 R23 2.04070 -0.00003 0.00000 -0.00033 -0.00035 2.04036 R24 2.04979 0.00006 0.00000 0.00030 0.00030 2.05009 R25 2.96277 -0.00574 0.00000 -0.01799 -0.01806 2.94471 R26 2.03700 -0.00014 0.00000 0.00053 0.00049 2.03749 R27 2.04910 0.00002 0.00000 0.00015 0.00015 2.04925 A1 1.93263 -0.00579 0.00000 -0.01301 -0.01309 1.91953 A2 2.22307 -0.00126 0.00000 -0.00456 -0.00457 2.21851 A3 2.09438 -0.00006 0.00000 -0.00115 -0.00111 2.09327 A4 1.59966 0.00069 0.00000 -0.00510 -0.00514 1.59453 A5 1.88436 0.00083 0.00000 0.00414 0.00412 1.88848 A6 1.87616 -0.00016 0.00000 -0.00177 -0.00179 1.87437 A7 1.61110 0.00070 0.00000 0.01258 0.01254 1.62364 A8 2.23376 -0.00124 0.00000 -0.00561 -0.00559 2.22817 A9 1.87939 0.00059 0.00000 0.00272 0.00270 1.88210 A10 1.86806 0.00035 0.00000 0.00058 0.00057 1.86863 A11 2.09594 0.00010 0.00000 0.00010 0.00009 2.09603 A12 1.52436 0.00063 0.00000 -0.00089 -0.00090 1.52345 A13 1.69238 0.00034 0.00000 0.00791 0.00786 1.70024 A14 1.85863 0.00231 0.00000 0.00475 0.00471 1.86333 A15 2.13671 -0.00290 0.00000 -0.00933 -0.00922 2.12749 A16 2.28767 0.00059 0.00000 0.00450 0.00443 2.29209 A17 1.85320 0.00219 0.00000 0.00490 0.00487 1.85807 A18 2.14763 -0.00317 0.00000 -0.00983 -0.00976 2.13787 A19 2.28177 0.00098 0.00000 0.00502 0.00498 2.28675 A20 1.19804 0.00065 0.00000 0.01293 0.01292 1.21095 A21 1.02732 0.00063 0.00000 0.00608 0.00604 1.03336 A22 1.64977 0.00038 0.00000 -0.00243 -0.00240 1.64738 A23 1.69591 0.00045 0.00000 0.00226 0.00224 1.69815 A24 1.70813 0.00020 0.00000 -0.00482 -0.00482 1.70330 A25 2.09899 -0.00058 0.00000 -0.00095 -0.00095 2.09804 A26 2.08278 0.00076 0.00000 0.00406 0.00405 2.08683 A27 2.03519 -0.00057 0.00000 -0.00118 -0.00118 2.03401 A28 2.07699 0.00014 0.00000 0.00081 0.00080 2.07779 A29 2.09357 0.00038 0.00000 0.00119 0.00120 2.09477 A30 2.07853 -0.00041 0.00000 -0.00152 -0.00152 2.07702 A31 2.07430 0.00023 0.00000 0.00394 0.00389 2.07818 A32 2.08052 -0.00060 0.00000 -0.00229 -0.00232 2.07820 A33 2.08895 0.00055 0.00000 0.00245 0.00243 2.09138 A34 1.63051 0.00040 0.00000 -0.00470 -0.00465 1.62586 A35 1.69182 0.00029 0.00000 0.00213 0.00211 1.69393 A36 1.74575 0.00016 0.00000 -0.00505 -0.00506 1.74069 A37 2.10149 -0.00028 0.00000 -0.00051 -0.00050 2.10099 A38 2.08734 0.00035 0.00000 0.00370 0.00366 2.09100 A39 2.02299 -0.00041 0.00000 -0.00014 -0.00015 2.02284 A40 1.93656 0.00068 0.00000 -0.00431 -0.00428 1.93228 A41 1.85527 0.00015 0.00000 -0.00248 -0.00248 1.85280 A42 1.96214 -0.00099 0.00000 0.00057 0.00054 1.96268 A43 1.86112 -0.00001 0.00000 -0.00192 -0.00191 1.85921 A44 1.94911 -0.00010 0.00000 0.00916 0.00910 1.95820 A45 1.89377 0.00031 0.00000 -0.00173 -0.00172 1.89205 A46 2.19928 -0.00036 0.00000 0.00470 0.00462 2.20390 A47 1.96825 -0.00112 0.00000 -0.00189 -0.00189 1.96636 A48 1.95852 0.00014 0.00000 -0.00470 -0.00470 1.95382 A49 1.84882 0.00045 0.00000 -0.00010 -0.00012 1.84870 A50 1.92856 0.00030 0.00000 0.01044 0.01039 1.93896 A51 1.89626 0.00006 0.00000 -0.00347 -0.00345 1.89280 A52 1.85722 0.00026 0.00000 -0.00078 -0.00075 1.85647 A53 2.09060 0.00069 0.00000 0.01007 0.00998 2.10058 D1 -0.15442 0.00099 0.00000 0.02045 0.02035 -0.13407 D2 3.00547 0.00081 0.00000 0.02441 0.02426 3.02973 D3 0.17728 -0.00113 0.00000 -0.01916 -0.01908 0.15820 D4 -2.99756 -0.00085 0.00000 -0.01638 -0.01630 -3.01387 D5 0.02071 0.00008 0.00000 0.00554 0.00553 0.02624 D6 2.75085 -0.00125 0.00000 -0.00137 -0.00133 2.74952 D7 -1.72864 -0.00050 0.00000 0.00878 0.00878 -1.71986 D8 -2.69114 0.00121 0.00000 0.00932 0.00927 -2.68187 D9 0.03901 -0.00011 0.00000 0.00241 0.00241 0.04142 D10 1.84270 0.00063 0.00000 0.01256 0.01252 1.85521 D11 1.87409 0.00019 0.00000 -0.00554 -0.00555 1.86854 D12 -1.67894 -0.00113 0.00000 -0.01246 -0.01241 -1.69136 D13 0.12474 -0.00039 0.00000 -0.00230 -0.00230 0.12244 D14 -2.88018 0.00161 0.00000 0.01313 0.01318 -2.86700 D15 0.29819 0.00141 0.00000 0.01045 0.01046 0.30866 D16 -0.13090 0.00021 0.00000 0.00854 0.00862 -0.12228 D17 3.04747 0.00001 0.00000 0.00586 0.00590 3.05338 D18 1.77554 0.00042 0.00000 0.01180 0.01193 1.78748 D19 -1.32927 0.00021 0.00000 0.00912 0.00922 -1.32005 D20 1.14919 -0.00033 0.00000 -0.00461 -0.00458 1.14460 D21 -0.96617 -0.00015 0.00000 -0.00356 -0.00355 -0.96972 D22 -3.02453 0.00016 0.00000 -0.00281 -0.00278 -3.02731 D23 -1.12369 0.00079 0.00000 0.00314 0.00315 -1.12055 D24 3.04414 0.00097 0.00000 0.00419 0.00418 3.04832 D25 0.98578 0.00128 0.00000 0.00494 0.00495 0.99073 D26 -3.03756 -0.00031 0.00000 -0.00537 -0.00533 -3.04290 D27 1.13027 -0.00013 0.00000 -0.00432 -0.00430 1.12597 D28 -0.92809 0.00018 0.00000 -0.00357 -0.00353 -0.93163 D29 0.06662 -0.00017 0.00000 -0.01277 -0.01286 0.05376 D30 -3.09546 -0.00002 0.00000 -0.01741 -0.01748 -3.11294 D31 2.83532 -0.00176 0.00000 -0.02071 -0.02076 2.81456 D32 -0.32676 -0.00161 0.00000 -0.02535 -0.02538 -0.35214 D33 -1.86032 -0.00082 0.00000 -0.01713 -0.01722 -1.87754 D34 1.26078 -0.00067 0.00000 -0.02176 -0.02185 1.23894 D35 0.90031 0.00001 0.00000 0.00131 0.00133 0.90163 D36 3.01735 -0.00044 0.00000 0.00025 0.00026 3.01762 D37 -1.20225 -0.00088 0.00000 -0.00151 -0.00151 -1.20375 D38 -1.35223 0.00103 0.00000 0.00748 0.00748 -1.34475 D39 0.76482 0.00059 0.00000 0.00641 0.00641 0.77123 D40 2.82840 0.00014 0.00000 0.00465 0.00465 2.83305 D41 2.83664 0.00086 0.00000 0.00735 0.00735 2.84398 D42 -1.32950 0.00041 0.00000 0.00628 0.00628 -1.32322 D43 0.73408 -0.00003 0.00000 0.00452 0.00451 0.73860 D44 1.47533 0.00112 0.00000 0.02021 0.02026 1.49559 D45 -1.64299 0.00089 0.00000 0.02531 0.02531 -1.61768 D46 -1.27356 -0.00151 0.00000 -0.02435 -0.02432 -1.29788 D47 1.82589 -0.00116 0.00000 -0.02095 -0.02091 1.80498 D48 0.75233 -0.00002 0.00000 -0.01319 -0.01335 0.73898 D49 -1.10501 0.00080 0.00000 0.01103 0.01117 -1.09384 D50 -1.16708 0.00044 0.00000 0.00175 0.00175 -1.16533 D51 1.69458 0.00077 0.00000 0.00343 0.00343 1.69801 D52 -2.93017 -0.00021 0.00000 0.00076 0.00077 -2.92940 D53 -0.06851 0.00013 0.00000 0.00244 0.00245 -0.06606 D54 0.60711 0.00105 0.00000 -0.00449 -0.00450 0.60261 D55 -2.81441 0.00139 0.00000 -0.00281 -0.00282 -2.81723 D56 -1.07547 0.00051 0.00000 -0.00657 -0.00648 -1.08195 D57 -3.09227 0.00009 0.00000 -0.00071 -0.00069 -3.09296 D58 1.12131 0.00016 0.00000 0.00265 0.00266 1.12397 D59 -2.81611 -0.00024 0.00000 -0.00182 -0.00174 -2.81785 D60 1.45028 -0.00066 0.00000 0.00404 0.00405 1.45433 D61 -0.61932 -0.00059 0.00000 0.00739 0.00739 -0.61193 D62 0.70703 0.00099 0.00000 -0.00688 -0.00682 0.70021 D63 -1.30977 0.00057 0.00000 -0.00102 -0.00103 -1.31080 D64 2.90381 0.00064 0.00000 0.00233 0.00232 2.90613 D65 0.03245 -0.00021 0.00000 -0.00672 -0.00672 0.02573 D66 2.87537 0.00055 0.00000 0.00885 0.00884 2.88421 D67 -2.83164 -0.00067 0.00000 -0.00882 -0.00882 -2.84046 D68 0.01128 0.00009 0.00000 0.00675 0.00674 0.01802 D69 1.18743 -0.00031 0.00000 0.00658 0.00659 1.19402 D70 2.93445 0.00023 0.00000 0.00614 0.00617 2.94062 D71 -0.62006 -0.00080 0.00000 0.01455 0.01457 -0.60548 D72 -1.65402 -0.00087 0.00000 -0.00824 -0.00826 -1.66228 D73 0.09300 -0.00034 0.00000 -0.00868 -0.00869 0.08431 D74 2.82168 -0.00136 0.00000 -0.00027 -0.00028 2.82140 D75 -1.20597 -0.00024 0.00000 -0.00462 -0.00461 -1.21058 D76 0.98562 -0.00061 0.00000 0.00414 0.00409 0.98971 D77 3.00526 0.00003 0.00000 0.00073 0.00071 3.00597 D78 0.53575 0.00043 0.00000 -0.01221 -0.01219 0.52356 D79 2.72733 0.00005 0.00000 -0.00345 -0.00349 2.72385 D80 -1.53621 0.00069 0.00000 -0.00686 -0.00686 -1.54307 D81 -3.00079 -0.00053 0.00000 -0.00431 -0.00428 -3.00507 D82 -0.80920 -0.00091 0.00000 0.00445 0.00442 -0.80478 D83 1.21044 -0.00027 0.00000 0.00104 0.00105 1.21149 D84 0.55412 -0.00024 0.00000 0.01844 0.01842 0.57254 D85 2.56729 0.00029 0.00000 0.01221 0.01225 2.57954 D86 -1.64991 0.00061 0.00000 0.01400 0.01404 -1.63587 D87 0.06064 -0.00031 0.00000 -0.00029 -0.00029 0.06035 D88 -2.14705 0.00013 0.00000 -0.00089 -0.00086 -2.14792 D89 2.10472 -0.00039 0.00000 -0.00378 -0.00377 2.10095 D90 2.25060 -0.00025 0.00000 0.00163 0.00164 2.25224 D91 0.04291 0.00020 0.00000 0.00104 0.00107 0.04397 D92 -1.98850 -0.00032 0.00000 -0.00185 -0.00184 -1.99034 D93 -1.98620 -0.00012 0.00000 0.00353 0.00353 -1.98267 D94 2.08929 0.00032 0.00000 0.00294 0.00296 2.09225 D95 0.05788 -0.00019 0.00000 0.00004 0.00005 0.05793 D96 -0.21941 -0.00048 0.00000 -0.01804 -0.01804 -0.23745 D97 1.99371 -0.00162 0.00000 -0.01594 -0.01599 1.97771 D98 -2.23396 -0.00124 0.00000 -0.01500 -0.01502 -2.24898 Item Value Threshold Converged? Maximum Force 0.013899 0.000450 NO RMS Force 0.001662 0.000300 NO Maximum Displacement 0.070108 0.001800 NO RMS Displacement 0.010449 0.001200 NO Predicted change in Energy=-9.054884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.868989 0.175105 0.458414 2 6 0 0.273644 0.693565 -1.119952 3 1 0 -0.116311 1.284283 -1.912597 4 6 0 0.363028 -0.672853 -1.073943 5 1 0 0.080089 -1.367625 -1.826243 6 6 0 1.416345 -1.025327 -0.097204 7 6 0 1.305391 1.255307 -0.218017 8 8 0 1.850524 -2.080702 0.245172 9 8 0 1.635160 2.381343 -0.012785 10 6 0 -1.428745 -1.423170 0.139794 11 6 0 -2.349928 -0.728437 -0.593264 12 6 0 -2.348612 0.664173 -0.537049 13 6 0 -1.404017 1.299336 0.227973 14 1 0 -1.280828 -2.472377 -0.033127 15 1 0 -2.884762 -1.216785 -1.385336 16 1 0 -2.895952 1.216525 -1.276902 17 1 0 -1.262604 2.360763 0.145744 18 6 0 -0.992536 -0.891230 1.490531 19 1 0 -0.060342 -1.342500 1.795728 20 1 0 -1.742504 -1.221327 2.201518 21 6 0 -0.932397 0.665481 1.525950 22 1 0 0.049459 1.009541 1.808935 23 1 0 -1.612646 1.017829 2.293457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.303295 0.000000 3 H 3.285329 1.062685 0.000000 4 C 2.309776 1.370111 2.182542 0.000000 5 H 3.286310 2.187422 2.660573 1.062412 0.000000 6 C 1.398083 2.303556 3.313456 1.479099 2.211860 7 C 1.393571 1.481061 2.212165 2.310510 3.311726 8 O 2.265939 3.470831 4.455057 2.436133 2.816678 9 O 2.268081 2.434777 2.807219 3.474549 4.445407 10 C 3.678458 2.994271 3.642129 2.290543 2.478904 11 C 4.440910 3.030285 3.283403 2.755771 2.798889 12 C 4.360996 2.686422 2.694409 3.070649 3.418890 13 C 3.468367 2.235712 2.498090 2.950757 3.679002 14 H 4.143926 3.690632 4.359014 2.650254 2.507555 15 H 5.285349 3.700729 3.767979 3.307714 3.001248 16 H 5.176924 3.216281 2.852211 3.772519 3.979501 17 H 3.831675 2.596458 2.590283 3.651457 4.426334 18 C 3.223454 3.305966 4.133027 2.908912 3.518304 19 H 2.795326 3.571876 4.544755 2.977025 3.624779 20 H 4.246330 4.331724 5.084145 3.932268 4.423359 21 C 3.037740 2.907942 3.587830 3.198235 4.049179 22 H 2.414721 2.954400 3.735340 3.352575 4.343544 23 H 4.024842 3.913388 4.472238 4.254536 5.052492 6 7 8 9 10 6 C 0.000000 7 C 2.286526 0.000000 8 O 1.191448 3.411843 0.000000 9 O 3.414735 1.191145 4.474681 0.000000 10 C 2.882531 3.844187 3.346200 4.887241 0.000000 11 C 3.810385 4.175813 4.491702 5.088086 1.366970 12 C 4.150033 3.715233 5.077297 4.369664 2.379343 13 C 3.669366 2.746222 4.692227 3.235012 2.724047 14 H 3.061503 4.540742 3.168000 5.662332 1.073599 15 H 4.493936 5.003124 5.082109 5.938023 2.118632 16 H 5.001350 4.332900 5.976407 4.846212 3.335823 17 H 4.324511 2.819388 5.424763 2.902170 3.787583 18 C 2.888181 3.578718 3.323966 4.458080 1.515826 19 H 2.421651 3.559354 2.569158 4.473528 2.149686 20 H 3.911632 4.612758 4.180391 5.412115 2.095206 21 C 3.318140 2.897760 4.114190 3.450252 2.555436 22 H 3.105226 2.397144 3.903689 2.777580 3.299879 23 H 4.366296 3.857310 5.078377 4.210246 3.260454 11 12 13 14 15 11 C 0.000000 12 C 1.393745 0.000000 13 C 2.383494 1.371478 0.000000 14 H 2.120862 3.351424 3.782746 0.000000 15 H 1.073270 2.131912 3.335601 2.444910 0.000000 16 H 2.132693 1.073339 2.120702 4.214689 2.435750 17 H 3.357315 2.126979 1.073958 4.836483 4.215976 18 C 2.492231 2.892974 2.561630 2.214649 3.457907 19 H 3.365496 3.834679 3.353002 2.472027 4.255857 20 H 2.902190 3.379678 3.219192 2.602289 3.764345 21 C 2.905766 2.502326 1.519521 3.521119 3.978724 22 H 3.814209 3.372487 2.167029 4.157717 4.875402 23 H 3.453432 2.945927 2.094994 4.207688 4.488351 16 17 18 19 20 16 H 0.000000 17 H 2.449700 0.000000 18 C 3.965389 3.529425 0.000000 19 H 4.902076 4.228716 1.079711 0.000000 20 H 4.401473 4.157869 1.084859 1.734653 0.000000 21 C 3.466292 2.210879 1.558274 2.205731 2.161645 22 H 4.270911 2.512670 2.190905 2.354640 2.888257 23 H 3.799186 2.557083 2.161882 2.868543 2.244802 21 22 23 21 C 0.000000 22 H 1.078193 0.000000 23 H 1.084415 1.731308 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.927984 0.111983 0.406552 2 6 0 -0.421201 -0.710976 -1.128867 3 1 0 -0.112699 -1.401313 -1.875566 4 6 0 -0.343972 0.655842 -1.184106 5 1 0 0.014403 1.253939 -1.985707 6 6 0 -1.338162 1.204454 -0.236296 7 6 0 -1.505401 -1.075437 -0.188005 8 8 0 -1.638242 2.327034 0.026979 9 8 0 -1.967338 -2.134932 0.099933 10 6 0 1.536151 1.270076 -0.028927 11 6 0 2.359872 0.416624 -0.708420 12 6 0 2.190343 -0.957592 -0.549314 13 6 0 1.182546 -1.415376 0.260458 14 1 0 1.514917 2.313920 -0.279034 15 1 0 2.942916 0.776867 -1.534370 16 1 0 2.660180 -1.625192 -1.246178 17 1 0 0.912860 -2.454915 0.256972 18 6 0 1.050651 0.895744 1.357398 19 1 0 0.182728 1.478103 1.628216 20 1 0 1.841336 1.183631 2.042131 21 6 0 0.802671 -0.635293 1.507899 22 1 0 -0.211099 -0.835809 1.815408 23 1 0 1.441972 -1.010319 2.299483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2037335 0.9123437 0.6944238 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.7809883739 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000800 -0.002311 0.001318 Ang= 0.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602806384 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002907234 -0.000126163 -0.002480743 2 6 0.001314687 0.000216591 -0.000004151 3 1 0.001605781 -0.000423342 -0.001247161 4 6 0.000211606 -0.000494963 0.000522121 5 1 0.000752357 0.000886085 -0.001280572 6 6 0.000525854 -0.000748604 0.000509446 7 6 -0.000272051 0.000792945 0.000617407 8 8 -0.000143166 -0.000196666 -0.000373184 9 8 0.000166026 -0.000010597 -0.000117197 10 6 -0.001198815 -0.000279611 0.000326661 11 6 0.001439681 -0.005324643 -0.001799347 12 6 0.001634331 0.006176027 0.000300984 13 6 -0.003258495 -0.000232746 0.000280646 14 1 -0.000867260 -0.000311944 0.000914604 15 1 -0.001080002 -0.000414103 0.000843627 16 1 -0.000841783 0.000469589 0.000887110 17 1 -0.000833113 0.000120433 0.000075372 18 6 -0.000583524 -0.001470074 -0.000022101 19 1 -0.000550876 0.001036586 0.000869853 20 1 0.000161873 -0.000462048 0.000102717 21 6 -0.000036384 0.000430255 0.000947108 22 1 -0.000982721 0.000416283 0.000097280 23 1 -0.000071241 -0.000049290 0.000029519 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176027 RMS 0.001356238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005142204 RMS 0.000652330 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 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07208 0.00142 0.00553 0.00607 0.00959 Eigenvalues --- 0.01104 0.01191 0.01458 0.01965 0.02312 Eigenvalues --- 0.02583 0.02642 0.02834 0.03157 0.03386 Eigenvalues --- 0.03631 0.03772 0.04632 0.04930 0.05178 Eigenvalues --- 0.05520 0.06421 0.06708 0.07001 0.07170 Eigenvalues --- 0.07546 0.08109 0.08905 0.09324 0.09743 Eigenvalues --- 0.10197 0.10759 0.11742 0.14143 0.15104 Eigenvalues --- 0.15332 0.15540 0.18427 0.18875 0.19445 Eigenvalues --- 0.20782 0.23578 0.24875 0.27647 0.27888 Eigenvalues --- 0.29710 0.29724 0.30779 0.32848 0.34188 Eigenvalues --- 0.35825 0.35826 0.35883 0.35887 0.36021 Eigenvalues --- 0.36037 0.37051 0.37070 0.38987 0.53581 Eigenvalues --- 0.56879 1.00265 1.032081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D74 1 0.52798 0.49287 0.21815 -0.16150 0.15179 D71 D54 D6 D8 D61 1 0.14342 -0.13866 0.13679 -0.13278 0.12984 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05577 0.01069 0.00340 -0.07208 2 R2 0.05303 0.00744 0.00265 0.00142 3 R3 0.00330 -0.00473 -0.00006 0.00553 4 R4 0.02081 -0.10929 0.00091 0.00607 5 R5 0.00284 -0.00359 0.00175 0.00959 6 R6 -0.33656 0.49287 0.00047 0.01104 7 R7 0.00335 -0.00539 0.00179 0.01191 8 R8 0.00541 -0.00413 0.00056 0.01458 9 R9 -0.37074 0.52798 0.00002 0.01965 10 R10 0.00101 -0.00225 -0.00032 0.02312 11 R11 0.00927 -0.00331 0.00089 0.02583 12 R12 0.31658 -0.04320 0.00014 0.02642 13 R13 0.24613 0.02414 0.00047 0.02834 14 R14 0.04466 -0.09585 -0.00052 0.03157 15 R15 0.00112 -0.00326 0.00013 0.03386 16 R16 0.00417 -0.00419 -0.00030 0.03631 17 R17 -0.23739 0.21815 0.00028 0.03772 18 R18 -0.00036 0.00371 -0.00024 0.04632 19 R19 0.04290 -0.10343 0.00084 0.04930 20 R20 -0.00037 0.00357 0.00036 0.05178 21 R21 0.00105 -0.00464 0.00000 0.05520 22 R22 0.01000 -0.00073 -0.00005 0.06421 23 R23 -0.00141 -0.00018 0.00005 0.06708 24 R24 -0.00062 0.00227 -0.00006 0.07001 25 R25 -0.17834 0.03923 -0.00002 0.07170 26 R26 -0.00284 0.00121 -0.00012 0.07546 27 R27 -0.00054 0.00220 0.00131 0.08109 28 A1 0.03531 -0.02630 0.00143 0.08905 29 A2 0.03171 0.04127 0.00077 0.09324 30 A3 -0.10731 -0.00389 0.00181 0.09743 31 A4 -0.00914 -0.08772 0.00012 0.10197 32 A5 0.02649 0.01681 0.00239 0.10759 33 A6 0.04343 -0.00199 -0.00008 0.11742 34 A7 0.07175 -0.03369 0.00003 0.14143 35 A8 0.02946 0.03383 -0.00117 0.15104 36 A9 0.01847 0.01566 0.00002 0.15332 37 A10 0.00735 -0.00193 0.00022 0.15540 38 A11 -0.09640 0.00409 -0.00003 0.18427 39 A12 0.01800 -0.08854 0.00092 0.18875 40 A13 0.08526 -0.03427 0.00000 0.19445 41 A14 -0.04994 0.00042 -0.00130 0.20782 42 A15 0.04620 -0.01360 -0.00019 0.23578 43 A16 0.00208 0.01272 -0.00064 0.24875 44 A17 -0.05455 0.00099 0.00296 0.27647 45 A18 0.05165 -0.01282 -0.00022 0.27888 46 A19 0.00065 0.01153 -0.00018 0.29710 47 A20 -0.09000 0.05958 0.00188 0.29724 48 A21 -0.04759 0.03082 -0.00188 0.30779 49 A22 0.02236 -0.05509 -0.00001 0.32848 50 A23 0.02894 -0.01323 0.00027 0.34188 51 A24 0.02579 -0.07669 0.00003 0.35825 52 A25 0.05296 0.01748 0.00008 0.35826 53 A26 -0.11784 0.03300 0.00002 0.35883 54 A27 0.03529 0.00470 0.00003 0.35887 55 A28 0.04590 0.01118 -0.00004 0.36021 56 A29 -0.01583 -0.00237 -0.00038 0.36037 57 A30 -0.02541 -0.01390 -0.00021 0.37051 58 A31 0.04490 0.01674 -0.00002 0.37070 59 A32 -0.02398 -0.01410 0.00342 0.38987 60 A33 -0.01639 -0.00418 0.00105 0.53581 61 A34 0.01115 -0.04769 0.00012 0.56879 62 A35 0.05682 -0.02411 -0.00036 1.00265 63 A36 0.01088 -0.07177 -0.00045 1.03208 64 A37 0.05497 0.01277 0.000001000.00000 65 A38 -0.12344 0.02966 0.000001000.00000 66 A39 0.03790 0.01374 0.000001000.00000 67 A40 0.00265 -0.00550 0.000001000.00000 68 A41 0.00184 -0.02191 0.000001000.00000 69 A42 0.03026 0.02885 0.000001000.00000 70 A43 -0.00008 0.00021 0.000001000.00000 71 A44 -0.03543 -0.00173 0.000001000.00000 72 A45 0.00122 -0.00269 0.000001000.00000 73 A46 -0.06263 0.06932 0.000001000.00000 74 A47 0.03911 0.02677 0.000001000.00000 75 A48 0.00382 -0.00906 0.000001000.00000 76 A49 -0.00465 -0.01738 0.000001000.00000 77 A50 -0.04578 0.00574 0.000001000.00000 78 A51 0.00133 -0.00631 0.000001000.00000 79 A52 0.00655 -0.00275 0.000001000.00000 80 A53 -0.07738 0.05729 0.000001000.00000 81 D1 -0.14773 0.04915 0.000001000.00000 82 D2 -0.07851 0.06812 0.000001000.00000 83 D3 0.14276 -0.04682 0.000001000.00000 84 D4 0.07362 -0.05598 0.000001000.00000 85 D5 -0.00444 -0.00140 0.000001000.00000 86 D6 -0.15397 0.13679 0.000001000.00000 87 D7 -0.04794 0.10373 0.000001000.00000 88 D8 0.14460 -0.13278 0.000001000.00000 89 D9 -0.00492 0.00541 0.000001000.00000 90 D10 0.10110 -0.02765 0.000001000.00000 91 D11 0.03799 -0.10064 0.000001000.00000 92 D12 -0.11154 0.03755 0.000001000.00000 93 D13 -0.00551 0.00449 0.000001000.00000 94 D14 0.01892 -0.11091 0.000001000.00000 95 D15 0.09512 -0.10005 0.000001000.00000 96 D16 -0.08009 0.02208 0.000001000.00000 97 D17 -0.00389 0.03294 0.000001000.00000 98 D18 -0.00285 0.01047 0.000001000.00000 99 D19 0.07335 0.02133 0.000001000.00000 100 D20 0.11810 -0.01063 0.000001000.00000 101 D21 0.05229 -0.01178 0.000001000.00000 102 D22 -0.00441 -0.00325 0.000001000.00000 103 D23 0.07484 -0.01745 0.000001000.00000 104 D24 0.00903 -0.01860 0.000001000.00000 105 D25 -0.04767 -0.01007 0.000001000.00000 106 D26 0.01393 -0.02306 0.000001000.00000 107 D27 -0.05188 -0.02421 0.000001000.00000 108 D28 -0.10858 -0.01568 0.000001000.00000 109 D29 0.09096 -0.03114 0.000001000.00000 110 D30 0.01337 -0.05308 0.000001000.00000 111 D31 -0.01223 0.10281 0.000001000.00000 112 D32 -0.08981 0.08087 0.000001000.00000 113 D33 0.04469 -0.01966 0.000001000.00000 114 D34 -0.03290 -0.04160 0.000001000.00000 115 D35 -0.04930 -0.00415 0.000001000.00000 116 D36 0.01406 0.00069 0.000001000.00000 117 D37 0.06241 -0.01397 0.000001000.00000 118 D38 -0.08836 -0.00826 0.000001000.00000 119 D39 -0.02500 -0.00343 0.000001000.00000 120 D40 0.02335 -0.01809 0.000001000.00000 121 D41 0.00492 -0.00080 0.000001000.00000 122 D42 0.06828 0.00404 0.000001000.00000 123 D43 0.11663 -0.01062 0.000001000.00000 124 D44 -0.04957 0.00226 0.000001000.00000 125 D45 0.03918 0.02676 0.000001000.00000 126 D46 0.00881 0.00541 0.000001000.00000 127 D47 -0.07974 -0.00661 0.000001000.00000 128 D48 0.09817 -0.00737 0.000001000.00000 129 D49 -0.03593 -0.04819 0.000001000.00000 130 D50 0.03958 -0.02287 0.000001000.00000 131 D51 0.05447 -0.04571 0.000001000.00000 132 D52 -0.01814 0.02280 0.000001000.00000 133 D53 -0.00326 -0.00004 0.000001000.00000 134 D54 0.06034 -0.13866 0.000001000.00000 135 D55 0.07523 -0.16150 0.000001000.00000 136 D56 -0.00991 0.01135 0.000001000.00000 137 D57 -0.01216 0.02598 0.000001000.00000 138 D58 -0.03153 0.02703 0.000001000.00000 139 D59 -0.02447 0.11416 0.000001000.00000 140 D60 -0.02672 0.12880 0.000001000.00000 141 D61 -0.04609 0.12984 0.000001000.00000 142 D62 0.04570 -0.04402 0.000001000.00000 143 D63 0.04345 -0.02939 0.000001000.00000 144 D64 0.02408 -0.02834 0.000001000.00000 145 D65 0.00080 -0.00272 0.000001000.00000 146 D66 0.01576 -0.00944 0.000001000.00000 147 D67 -0.01532 0.01808 0.000001000.00000 148 D68 -0.00036 0.01136 0.000001000.00000 149 D69 -0.06693 0.03657 0.000001000.00000 150 D70 0.01511 -0.01845 0.000001000.00000 151 D71 -0.06289 0.14342 0.000001000.00000 152 D72 -0.08085 0.04494 0.000001000.00000 153 D73 0.00118 -0.01008 0.000001000.00000 154 D74 -0.07682 0.15179 0.000001000.00000 155 D75 0.06707 -0.03385 0.000001000.00000 156 D76 0.03982 -0.01197 0.000001000.00000 157 D77 0.04686 -0.02998 0.000001000.00000 158 D78 0.05378 -0.12602 0.000001000.00000 159 D79 0.02652 -0.10414 0.000001000.00000 160 D80 0.03357 -0.12215 0.000001000.00000 161 D81 -0.01485 0.02843 0.000001000.00000 162 D82 -0.04210 0.05031 0.000001000.00000 163 D83 -0.03506 0.03230 0.000001000.00000 164 D84 -0.10840 0.08173 0.000001000.00000 165 D85 -0.10493 0.05319 0.000001000.00000 166 D86 -0.12329 0.04908 0.000001000.00000 167 D87 -0.00333 -0.00174 0.000001000.00000 168 D88 -0.00245 -0.01534 0.000001000.00000 169 D89 0.01471 -0.01148 0.000001000.00000 170 D90 -0.00399 0.01249 0.000001000.00000 171 D91 -0.00311 -0.00111 0.000001000.00000 172 D92 0.01405 0.00275 0.000001000.00000 173 D93 -0.02407 0.01004 0.000001000.00000 174 D94 -0.02319 -0.00356 0.000001000.00000 175 D95 -0.00603 0.00030 0.000001000.00000 176 D96 0.02722 -0.04041 0.000001000.00000 177 D97 0.04603 -0.00726 0.000001000.00000 178 D98 0.02698 -0.01338 0.000001000.00000 RFO step: Lambda0=1.602464916D-04 Lambda=-2.63919464D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03951020 RMS(Int)= 0.00275802 Iteration 2 RMS(Cart)= 0.00268206 RMS(Int)= 0.00114382 Iteration 3 RMS(Cart)= 0.00001443 RMS(Int)= 0.00114377 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64199 0.00034 0.00000 0.00073 0.00130 2.64329 R2 2.63347 0.00048 0.00000 0.00162 0.00232 2.63579 R3 2.00818 0.00011 0.00000 0.00204 0.00204 2.01022 R4 2.58914 0.00092 0.00000 0.04946 0.04871 2.63785 R5 2.79880 0.00019 0.00000 0.00436 0.00532 2.80412 R6 4.22488 0.00343 0.00000 0.00814 0.00776 4.23265 R7 2.00767 0.00013 0.00000 0.00229 0.00229 2.00996 R8 2.79509 0.00026 0.00000 0.00794 0.00800 2.80310 R9 4.32850 0.00265 0.00000 -0.01253 -0.01301 4.31549 R10 2.25151 -0.00045 0.00000 0.00100 0.00181 2.25332 R11 2.25094 -0.00030 0.00000 0.00031 0.00133 2.25227 R12 4.85500 0.00117 0.00000 -0.02503 -0.02489 4.83011 R13 5.24887 0.00102 0.00000 0.02313 0.02296 5.27182 R14 2.58320 -0.00016 0.00000 0.02003 0.02060 2.60380 R15 2.02881 0.00004 0.00000 0.00216 0.00216 2.03097 R16 2.86450 0.00039 0.00000 0.00548 0.00509 2.86958 R17 2.63380 0.00514 0.00000 0.01038 0.01140 2.64519 R18 2.02819 0.00010 0.00000 -0.00006 -0.00006 2.02812 R19 2.59172 -0.00178 0.00000 -0.00453 -0.00411 2.58760 R20 2.02832 0.00006 0.00000 -0.00057 -0.00057 2.02775 R21 2.02949 0.00000 0.00000 0.00175 0.00175 2.03123 R22 2.87148 0.00050 0.00000 0.00643 0.00543 2.87691 R23 2.04036 0.00012 0.00000 -0.00220 -0.00258 2.03778 R24 2.05009 0.00010 0.00000 0.00114 0.00114 2.05123 R25 2.94471 0.00124 0.00000 -0.01540 -0.01644 2.92827 R26 2.03749 0.00013 0.00000 0.00172 0.00081 2.03830 R27 2.04925 0.00005 0.00000 0.00049 0.00049 2.04974 A1 1.91953 0.00028 0.00000 0.03452 0.02844 1.94797 A2 2.21851 -0.00018 0.00000 -0.01739 -0.01759 2.20092 A3 2.09327 -0.00007 0.00000 -0.01092 -0.01202 2.08125 A4 1.59453 0.00040 0.00000 0.01104 0.01098 1.60551 A5 1.88848 0.00004 0.00000 -0.00045 -0.00206 1.88641 A6 1.87437 -0.00025 0.00000 -0.00634 -0.00631 1.86806 A7 1.62364 0.00033 0.00000 0.06747 0.06835 1.69199 A8 2.22817 -0.00033 0.00000 -0.02576 -0.02595 2.20222 A9 1.88210 -0.00002 0.00000 0.00062 -0.00083 1.88127 A10 1.86863 0.00024 0.00000 -0.00088 -0.00066 1.86797 A11 2.09603 0.00009 0.00000 -0.00381 -0.00535 2.09069 A12 1.52345 0.00031 0.00000 0.02122 0.02134 1.54479 A13 1.70024 0.00007 0.00000 0.05188 0.05240 1.75264 A14 1.86333 -0.00007 0.00000 -0.00588 -0.00875 1.85459 A15 2.12749 0.00012 0.00000 0.00719 0.01158 2.13907 A16 2.29209 -0.00005 0.00000 -0.00164 -0.00328 2.28881 A17 1.85807 -0.00009 0.00000 -0.00205 -0.00488 1.85318 A18 2.13787 0.00001 0.00000 0.00449 0.00856 2.14643 A19 2.28675 0.00009 0.00000 -0.00206 -0.00338 2.28338 A20 1.21095 0.00022 0.00000 0.06011 0.06045 1.27140 A21 1.03336 0.00015 0.00000 0.04016 0.04076 1.07412 A22 1.64738 0.00040 0.00000 -0.00152 -0.00109 1.64629 A23 1.69815 0.00041 0.00000 0.02103 0.02069 1.71883 A24 1.70330 -0.00037 0.00000 -0.01336 -0.01359 1.68971 A25 2.09804 -0.00013 0.00000 0.00376 0.00383 2.10187 A26 2.08683 0.00006 0.00000 0.00472 0.00426 2.09109 A27 2.03401 -0.00011 0.00000 -0.01072 -0.01032 2.02370 A28 2.07779 -0.00043 0.00000 -0.00088 -0.00119 2.07660 A29 2.09477 0.00019 0.00000 0.00967 0.00848 2.10326 A30 2.07702 0.00041 0.00000 0.01032 0.00905 2.08606 A31 2.07818 -0.00027 0.00000 -0.00041 -0.00077 2.07741 A32 2.07820 0.00047 0.00000 0.01416 0.01318 2.09137 A33 2.09138 -0.00007 0.00000 0.00430 0.00330 2.09468 A34 1.62586 0.00071 0.00000 0.00609 0.00672 1.63258 A35 1.69393 0.00032 0.00000 0.02014 0.01981 1.71373 A36 1.74069 -0.00065 0.00000 -0.02238 -0.02264 1.71805 A37 2.10099 -0.00043 0.00000 -0.00909 -0.00898 2.09201 A38 2.09100 0.00019 0.00000 0.00875 0.00834 2.09935 A39 2.02284 0.00007 0.00000 -0.00132 -0.00099 2.02186 A40 1.93228 0.00019 0.00000 -0.00850 -0.00670 1.92558 A41 1.85280 -0.00003 0.00000 0.00446 0.00404 1.85684 A42 1.96268 -0.00002 0.00000 0.00369 0.00371 1.96639 A43 1.85921 -0.00009 0.00000 -0.00794 -0.00717 1.85204 A44 1.95820 -0.00012 0.00000 0.02185 0.01917 1.97738 A45 1.89205 0.00006 0.00000 -0.01556 -0.01496 1.87709 A46 2.20390 0.00001 0.00000 0.00687 0.00683 2.21073 A47 1.96636 0.00041 0.00000 0.00593 0.00651 1.97287 A48 1.95382 -0.00019 0.00000 -0.01723 -0.01655 1.93726 A49 1.84870 -0.00024 0.00000 0.00404 0.00349 1.85218 A50 1.93896 -0.00011 0.00000 0.03529 0.03301 1.97197 A51 1.89280 -0.00005 0.00000 -0.02120 -0.02065 1.87215 A52 1.85647 0.00016 0.00000 -0.01007 -0.00902 1.84745 A53 2.10058 0.00074 0.00000 0.02910 0.02919 2.12977 D1 -0.13407 0.00079 0.00000 0.16102 0.16215 0.02808 D2 3.02973 0.00049 0.00000 0.17497 0.17651 -3.07695 D3 0.15820 -0.00089 0.00000 -0.15613 -0.15749 0.00071 D4 -3.01387 -0.00048 0.00000 -0.14453 -0.14625 3.12307 D5 0.02624 -0.00006 0.00000 0.00798 0.00780 0.03404 D6 2.74952 -0.00070 0.00000 -0.06630 -0.06675 2.68278 D7 -1.71986 -0.00053 0.00000 -0.00818 -0.00832 -1.72818 D8 -2.68187 0.00046 0.00000 0.08090 0.08120 -2.60067 D9 0.04142 -0.00018 0.00000 0.00661 0.00665 0.04806 D10 1.85521 -0.00001 0.00000 0.06474 0.06508 1.92029 D11 1.86854 0.00017 0.00000 0.00819 0.00796 1.87651 D12 -1.69136 -0.00047 0.00000 -0.06609 -0.06659 -1.75794 D13 0.12244 -0.00030 0.00000 -0.00797 -0.00816 0.11428 D14 -2.86700 0.00119 0.00000 0.16099 0.16033 -2.70667 D15 0.30866 0.00073 0.00000 0.14786 0.14758 0.45624 D16 -0.12228 0.00067 0.00000 0.09208 0.09097 -0.03132 D17 3.05338 0.00022 0.00000 0.07896 0.07822 3.13159 D18 1.78748 0.00054 0.00000 0.11003 0.10976 1.89724 D19 -1.32005 0.00009 0.00000 0.09690 0.09701 -1.22304 D20 1.14460 -0.00021 0.00000 -0.01178 -0.01200 1.13260 D21 -0.96972 0.00006 0.00000 -0.00642 -0.00707 -0.97678 D22 -3.02731 0.00005 0.00000 -0.00511 -0.00568 -3.03300 D23 -1.12055 -0.00011 0.00000 0.00427 0.00429 -1.11625 D24 3.04832 0.00016 0.00000 0.00963 0.00923 3.05755 D25 0.99073 0.00015 0.00000 0.01094 0.01061 1.00134 D26 -3.04290 -0.00023 0.00000 -0.01799 -0.01709 -3.05998 D27 1.12597 0.00004 0.00000 -0.01262 -0.01215 1.11382 D28 -0.93163 0.00003 0.00000 -0.01131 -0.01077 -0.94240 D29 0.05376 -0.00037 0.00000 -0.10229 -0.10114 -0.04738 D30 -3.11294 -0.00003 0.00000 -0.11791 -0.11695 3.05329 D31 2.81456 -0.00106 0.00000 -0.17626 -0.17602 2.63855 D32 -0.35214 -0.00073 0.00000 -0.19189 -0.19183 -0.54397 D33 -1.87754 -0.00065 0.00000 -0.12188 -0.12144 -1.99898 D34 1.23894 -0.00032 0.00000 -0.13751 -0.13725 1.10169 D35 0.90163 0.00017 0.00000 0.00555 0.00576 0.90740 D36 3.01762 0.00019 0.00000 0.01262 0.01306 3.03068 D37 -1.20375 0.00009 0.00000 0.00328 0.00384 -1.19991 D38 -1.34475 0.00037 0.00000 0.02554 0.02580 -1.31895 D39 0.77123 0.00039 0.00000 0.03261 0.03310 0.80433 D40 2.83305 0.00029 0.00000 0.02327 0.02388 2.85693 D41 2.84398 0.00024 0.00000 0.02572 0.02528 2.86926 D42 -1.32322 0.00026 0.00000 0.03278 0.03258 -1.29064 D43 0.73860 0.00016 0.00000 0.02345 0.02336 0.76196 D44 1.49559 0.00057 0.00000 0.11441 0.11307 1.60867 D45 -1.61768 0.00019 0.00000 0.13221 0.13137 -1.48631 D46 -1.29788 -0.00096 0.00000 -0.14323 -0.14163 -1.43951 D47 1.80498 -0.00045 0.00000 -0.12844 -0.12730 1.67767 D48 0.73898 0.00055 0.00000 -0.00934 -0.01428 0.72470 D49 -1.09384 0.00004 0.00000 0.02324 0.02779 -1.06605 D50 -1.16533 0.00013 0.00000 -0.01357 -0.01314 -1.17847 D51 1.69801 0.00086 0.00000 0.06539 0.06560 1.76360 D52 -2.92940 -0.00057 0.00000 -0.03804 -0.03756 -2.96695 D53 -0.06606 0.00016 0.00000 0.04093 0.04118 -0.02488 D54 0.60261 -0.00004 0.00000 -0.02914 -0.02884 0.57377 D55 -2.81723 0.00069 0.00000 0.04983 0.04989 -2.76734 D56 -1.08195 0.00025 0.00000 -0.01649 -0.01453 -1.09648 D57 -3.09296 0.00028 0.00000 -0.00537 -0.00499 -3.09795 D58 1.12397 0.00023 0.00000 0.00871 0.00861 1.13258 D59 -2.81785 -0.00002 0.00000 -0.00782 -0.00607 -2.82392 D60 1.45433 0.00001 0.00000 0.00330 0.00348 1.45781 D61 -0.61193 -0.00004 0.00000 0.01738 0.01707 -0.59485 D62 0.70021 0.00050 0.00000 -0.00225 -0.00065 0.69955 D63 -1.31080 0.00053 0.00000 0.00887 0.00889 -1.30191 D64 2.90613 0.00048 0.00000 0.02294 0.02249 2.92862 D65 0.02573 0.00007 0.00000 0.01162 0.01155 0.03728 D66 2.88421 0.00058 0.00000 0.08275 0.08272 2.96693 D67 -2.84046 -0.00062 0.00000 -0.06646 -0.06633 -2.90679 D68 0.01802 -0.00011 0.00000 0.00467 0.00484 0.02286 D69 1.19402 -0.00032 0.00000 -0.00641 -0.00676 1.18727 D70 2.94062 0.00042 0.00000 0.01938 0.01890 2.95952 D71 -0.60548 -0.00003 0.00000 0.01440 0.01411 -0.59138 D72 -1.66228 -0.00092 0.00000 -0.07971 -0.07969 -1.74197 D73 0.08431 -0.00018 0.00000 -0.05392 -0.05403 0.03028 D74 2.82140 -0.00063 0.00000 -0.05889 -0.05883 2.76257 D75 -1.21058 -0.00022 0.00000 -0.01592 -0.01580 -1.22638 D76 0.98971 -0.00019 0.00000 0.02247 0.02055 1.01026 D77 3.00597 -0.00023 0.00000 0.00405 0.00355 3.00952 D78 0.52356 0.00029 0.00000 -0.01999 -0.01957 0.50399 D79 2.72385 0.00031 0.00000 0.01839 0.01678 2.74063 D80 -1.54307 0.00027 0.00000 -0.00002 -0.00022 -1.54329 D81 -3.00507 -0.00026 0.00000 -0.02664 -0.02610 -3.03117 D82 -0.80478 -0.00023 0.00000 0.01174 0.01026 -0.79452 D83 1.21149 -0.00027 0.00000 -0.00667 -0.00675 1.20474 D84 0.57254 -0.00008 0.00000 0.02472 0.02486 0.59740 D85 2.57954 -0.00007 0.00000 0.02131 0.02236 2.60190 D86 -1.63587 -0.00011 0.00000 0.00963 0.01027 -1.62560 D87 0.06035 0.00002 0.00000 0.00780 0.00770 0.06805 D88 -2.14792 0.00004 0.00000 -0.00219 -0.00249 -2.15041 D89 2.10095 -0.00006 0.00000 0.00273 0.00261 2.10356 D90 2.25224 0.00017 0.00000 0.01680 0.01729 2.26953 D91 0.04397 0.00020 0.00000 0.00681 0.00709 0.05107 D92 -1.99034 0.00009 0.00000 0.01173 0.01219 -1.97815 D93 -1.98267 0.00003 0.00000 0.01002 0.01005 -1.97262 D94 2.09225 0.00005 0.00000 0.00003 -0.00014 2.09211 D95 0.05793 -0.00006 0.00000 0.00495 0.00496 0.06289 D96 -0.23745 -0.00067 0.00000 -0.05572 -0.05621 -0.29366 D97 1.97771 -0.00036 0.00000 -0.03334 -0.03425 1.94347 D98 -2.24898 -0.00038 0.00000 -0.04580 -0.04691 -2.29589 Item Value Threshold Converged? Maximum Force 0.005142 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.297235 0.001800 NO RMS Displacement 0.039096 0.001200 NO Predicted change in Energy=-1.788732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.026279 0.169687 0.316093 2 6 0 0.282315 0.708847 -1.087007 3 1 0 -0.091330 1.288039 -1.897266 4 6 0 0.369803 -0.683598 -1.042846 5 1 0 0.102205 -1.354574 -1.823537 6 6 0 1.465776 -1.039401 -0.108755 7 6 0 1.362567 1.265465 -0.235469 8 8 0 1.840603 -2.097182 0.294283 9 8 0 1.661548 2.393742 0.005588 10 6 0 -1.437229 -1.430065 0.137203 11 6 0 -2.351823 -0.731058 -0.620054 12 6 0 -2.360367 0.667092 -0.553162 13 6 0 -1.431363 1.300572 0.228274 14 1 0 -1.299565 -2.485350 -0.012762 15 1 0 -2.920256 -1.227495 -1.383119 16 1 0 -2.950132 1.231152 -1.249888 17 1 0 -1.314027 2.366981 0.162137 18 6 0 -1.005655 -0.889136 1.488883 19 1 0 -0.085102 -1.355161 1.802305 20 1 0 -1.761284 -1.205748 2.200931 21 6 0 -0.951256 0.659112 1.522767 22 1 0 0.016785 1.040433 1.807226 23 1 0 -1.638048 0.988565 2.294971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.302345 0.000000 3 H 3.260972 1.063764 0.000000 4 C 2.306236 1.395890 2.197733 0.000000 5 H 3.256294 2.198323 2.650717 1.063623 0.000000 6 C 1.398769 2.326785 3.322699 1.483334 2.213399 7 C 1.394799 1.483875 2.208143 2.331585 3.312866 8 O 2.274565 3.494284 4.471574 2.439136 2.838776 9 O 2.275052 2.436168 2.813540 3.498263 4.452766 10 C 3.819305 3.005074 3.652205 2.283658 2.494004 11 C 4.566781 3.038101 3.289051 2.754678 2.803461 12 C 4.499520 2.696387 2.709377 3.085123 3.430051 13 C 3.638942 2.239821 2.512721 2.965953 3.689384 14 H 4.268326 3.722801 4.387443 2.663489 2.553922 15 H 5.413654 3.754141 3.820352 3.352029 3.057023 16 H 5.323877 3.278421 2.931737 3.838112 4.041264 17 H 4.001181 2.618794 2.626832 3.686910 4.449561 18 C 3.418942 3.293573 4.128206 2.888561 3.523650 19 H 2.998653 3.569769 4.546799 2.958517 3.630677 20 H 4.448603 4.318855 5.079660 3.916154 4.437463 21 C 3.249817 2.887055 3.582129 3.182835 4.045053 22 H 2.649479 2.925242 3.714332 3.349600 4.350379 23 H 4.244268 3.899207 4.478490 4.238941 5.047860 6 7 8 9 10 6 C 0.000000 7 C 2.310654 0.000000 8 O 1.192407 3.437522 0.000000 9 O 3.440621 1.191850 4.503755 0.000000 10 C 2.939481 3.904308 3.348716 4.923539 0.000000 11 C 3.864009 4.234466 4.503192 5.124739 1.377872 12 C 4.212955 3.784074 5.099757 4.412405 2.393085 13 C 3.739315 2.832373 4.717505 3.287964 2.732161 14 H 3.122034 4.604907 3.178931 5.707369 1.074741 15 H 4.571287 5.086701 5.122091 6.002899 2.133492 16 H 5.094884 4.430530 6.034352 4.918884 3.360799 17 H 4.405013 2.921573 5.467898 2.979811 3.799126 18 C 2.946693 3.636505 3.314759 4.482345 1.518518 19 H 2.481346 3.621596 2.555987 4.509241 2.146257 20 H 3.971931 4.669195 4.171757 5.430620 2.101024 21 C 3.374738 2.968642 4.111059 3.483894 2.553549 22 H 3.177463 2.456496 3.931913 2.789729 3.317603 23 H 4.418628 3.934907 5.062174 4.254777 3.247470 11 12 13 14 15 11 C 0.000000 12 C 1.399776 0.000000 13 C 2.386300 1.369301 0.000000 14 H 2.133914 3.369752 3.795876 0.000000 15 H 1.073236 2.142841 3.347314 2.467128 0.000000 16 H 2.145911 1.073039 2.120481 4.250558 2.462436 17 H 3.359567 2.120402 1.074882 4.855504 4.229427 18 C 2.506944 2.902936 2.562261 2.211158 3.468225 19 H 3.375700 3.848969 3.367924 2.459007 4.266301 20 H 2.920963 3.384000 3.206534 2.598269 3.766843 21 C 2.913046 2.509011 1.522394 3.516647 3.985025 22 H 3.826248 3.370707 2.158216 4.180464 4.893671 23 H 3.458894 2.955833 2.100310 4.184291 4.481443 16 17 18 19 20 16 H 0.000000 17 H 2.441467 0.000000 18 C 3.972087 3.529539 0.000000 19 H 4.920701 4.249089 1.078346 0.000000 20 H 4.388621 4.137767 1.085464 1.729396 0.000000 21 C 3.465595 2.213534 1.549573 2.210353 2.143304 22 H 4.264377 2.497421 2.206799 2.397765 2.891688 23 H 3.787669 2.560078 2.139032 2.854367 2.199781 21 22 23 21 C 0.000000 22 H 1.078623 0.000000 23 H 1.084676 1.725995 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.068212 0.117578 0.285083 2 6 0 -0.421826 -0.731379 -1.082204 3 1 0 -0.131475 -1.411980 -1.846451 4 6 0 -0.344806 0.660835 -1.147909 5 1 0 -0.012770 1.232656 -1.981016 6 6 0 -1.376643 1.215232 -0.237834 7 6 0 -1.546292 -1.088515 -0.182251 8 8 0 -1.618503 2.338029 0.082579 9 8 0 -1.971605 -2.151366 0.149355 10 6 0 1.555660 1.278334 -0.042461 11 6 0 2.369958 0.419377 -0.747898 12 6 0 2.215633 -0.960512 -0.570527 13 6 0 1.231239 -1.417057 0.264651 14 1 0 1.540276 2.327583 -0.274645 15 1 0 2.980540 0.784264 -1.551566 16 1 0 2.724152 -1.642810 -1.224202 17 1 0 0.988698 -2.464040 0.283955 18 6 0 1.085054 0.899090 1.350594 19 1 0 0.230528 1.493543 1.632093 20 1 0 1.883728 1.178756 2.030402 21 6 0 0.850115 -0.624526 1.507359 22 1 0 -0.151334 -0.865548 1.827413 23 1 0 1.505665 -0.971615 2.298754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2012287 0.8878588 0.6745313 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.8520803301 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001437 -0.002490 -0.000721 Ang= 0.34 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601122225 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001648215 0.000229247 0.009480591 2 6 0.000500096 -0.017111704 0.000348153 3 1 -0.000177101 -0.000315732 0.000094252 4 6 -0.003434185 0.017061624 -0.001799710 5 1 -0.000765492 -0.000122275 0.000445356 6 6 -0.004012979 0.006340618 -0.002369458 7 6 -0.002304486 -0.005978612 -0.003534972 8 8 0.002280289 0.002833211 -0.001654515 9 8 0.001777009 -0.002704636 0.000197246 10 6 0.001350434 0.005736483 -0.006085366 11 6 0.001012240 0.000048559 0.006928736 12 6 -0.004005976 -0.006656439 0.000758972 13 6 0.006911553 0.000387609 -0.000136152 14 1 -0.001314565 0.000809671 -0.000244072 15 1 0.001258034 -0.000167685 -0.000336350 16 1 0.001217176 -0.000570676 -0.001393625 17 1 -0.000213603 -0.000535186 0.000692111 18 6 -0.002897344 -0.004971263 -0.000573822 19 1 0.001604126 0.001746336 0.000249467 20 1 -0.000051964 -0.001887091 -0.000895928 21 6 -0.002075278 0.005368452 0.000559189 22 1 0.001567600 -0.001833566 -0.000228413 23 1 0.000126201 0.002293055 -0.000501690 ------------------------------------------------------------------- Cartesian Forces: Max 0.017111704 RMS 0.004102972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018249928 RMS 0.002085608 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 --- -0.07271 0.00444 0.00532 0.00665 0.01056 Eigenvalues --- 0.01088 0.01418 0.01562 0.02056 0.02410 Eigenvalues --- 0.02592 0.02701 0.02838 0.03154 0.03540 Eigenvalues --- 0.03612 0.03725 0.04520 0.04961 0.05147 Eigenvalues --- 0.05523 0.06413 0.06661 0.06933 0.06993 Eigenvalues --- 0.07313 0.08026 0.08576 0.09346 0.09740 Eigenvalues --- 0.10354 0.10663 0.12150 0.14453 0.15113 Eigenvalues --- 0.15585 0.15779 0.18541 0.18988 0.19602 Eigenvalues --- 0.20645 0.23601 0.24973 0.27810 0.27920 Eigenvalues --- 0.29719 0.29811 0.30798 0.32910 0.34185 Eigenvalues --- 0.35825 0.35826 0.35884 0.35887 0.36021 Eigenvalues --- 0.36037 0.37058 0.37071 0.39658 0.53811 Eigenvalues --- 0.57047 1.00742 1.035621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D74 1 0.52760 0.49180 0.21845 -0.16273 0.15305 D71 D6 D54 D8 D61 1 0.14264 0.13834 -0.13779 -0.13443 0.12967 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05169 0.01234 -0.00134 -0.07271 2 R2 0.04874 0.00904 0.00106 0.00444 3 R3 0.00304 -0.00475 -0.00024 0.00532 4 R4 0.01983 -0.10700 0.00091 0.00665 5 R5 0.00375 -0.00445 -0.00027 0.01056 6 R6 -0.33361 0.49180 0.00104 0.01088 7 R7 0.00307 -0.00545 -0.00176 0.01418 8 R8 0.00670 -0.00545 -0.00330 0.01562 9 R9 -0.36649 0.52760 -0.00202 0.02056 10 R10 -0.00071 -0.00197 -0.00057 0.02410 11 R11 0.00789 -0.00309 -0.00076 0.02592 12 R12 0.31814 -0.04163 -0.00010 0.02701 13 R13 0.24368 0.02292 -0.00050 0.02838 14 R14 0.04119 -0.09442 0.00047 0.03154 15 R15 0.00089 -0.00311 -0.00101 0.03540 16 R16 0.00347 -0.00383 0.00021 0.03612 17 R17 -0.24026 0.21845 -0.00039 0.03725 18 R18 -0.00035 0.00379 0.00138 0.04520 19 R19 0.04186 -0.10426 0.00056 0.04961 20 R20 -0.00031 0.00360 -0.00165 0.05147 21 R21 0.00087 -0.00456 -0.00044 0.05523 22 R22 0.00994 -0.00011 0.00099 0.06413 23 R23 -0.00100 -0.00021 0.00189 0.06661 24 R24 -0.00072 0.00222 0.00103 0.06933 25 R25 -0.17401 0.03613 0.00048 0.06993 26 R26 -0.00369 0.00128 0.00017 0.07313 27 R27 -0.00058 0.00211 0.00132 0.08026 28 A1 0.04348 -0.02851 -0.00077 0.08576 29 A2 0.03053 0.04547 -0.00243 0.09346 30 A3 -0.11182 0.00385 -0.00316 0.09740 31 A4 -0.00683 -0.08854 0.00071 0.10354 32 A5 0.02692 0.01627 0.00272 0.10663 33 A6 0.04319 -0.00220 0.00043 0.12150 34 A7 0.06535 -0.03718 -0.00137 0.14453 35 A8 0.02882 0.03881 0.00459 0.15113 36 A9 0.01994 0.01562 -0.00006 0.15585 37 A10 0.00713 -0.00269 -0.00138 0.15779 38 A11 -0.10294 0.01124 -0.00060 0.18541 39 A12 0.01795 -0.08997 0.00027 0.18988 40 A13 0.07971 -0.03678 -0.00136 0.19602 41 A14 -0.04132 -0.00257 -0.00488 0.20645 42 A15 0.03865 -0.00962 -0.00005 0.23601 43 A16 -0.00002 0.01148 -0.00473 0.24973 44 A17 -0.04619 -0.00169 -0.00448 0.27810 45 A18 0.04628 -0.00925 0.00908 0.27920 46 A19 -0.00154 0.01076 0.00088 0.29719 47 A20 -0.09535 0.05692 -0.00701 0.29811 48 A21 -0.05009 0.02939 0.00174 0.30798 49 A22 0.02181 -0.05437 -0.00045 0.32910 50 A23 0.02655 -0.01499 0.00039 0.34185 51 A24 0.02608 -0.07534 -0.00002 0.35825 52 A25 0.05095 0.01895 0.00037 0.35826 53 A26 -0.11741 0.03151 0.00060 0.35884 54 A27 0.03668 0.00555 0.00045 0.35887 55 A28 0.04744 0.00978 -0.00006 0.36021 56 A29 -0.01797 -0.00079 0.00011 0.36037 57 A30 -0.02761 -0.01309 0.00165 0.37058 58 A31 0.04664 0.01503 0.00032 0.37071 59 A32 -0.02691 -0.01327 -0.01892 0.39658 60 A33 -0.01783 -0.00342 -0.01069 0.53811 61 A34 0.00910 -0.04728 -0.00041 0.57047 62 A35 0.05474 -0.02557 -0.00167 1.00742 63 A36 0.01238 -0.06968 -0.00188 1.03562 64 A37 0.05404 0.01371 0.000001000.00000 65 A38 -0.12368 0.02888 0.000001000.00000 66 A39 0.03908 0.01392 0.000001000.00000 67 A40 0.00121 -0.00410 0.000001000.00000 68 A41 0.00202 -0.02150 0.000001000.00000 69 A42 0.03057 0.02805 0.000001000.00000 70 A43 -0.00017 0.00116 0.000001000.00000 71 A44 -0.03445 -0.00388 0.000001000.00000 72 A45 0.00121 -0.00273 0.000001000.00000 73 A46 -0.06141 0.06800 0.000001000.00000 74 A47 0.03849 0.02634 0.000001000.00000 75 A48 0.00359 -0.00743 0.000001000.00000 76 A49 -0.00356 -0.01714 0.000001000.00000 77 A50 -0.04602 0.00281 0.000001000.00000 78 A51 0.00174 -0.00623 0.000001000.00000 79 A52 0.00628 -0.00176 0.000001000.00000 80 A53 -0.08077 0.05662 0.000001000.00000 81 D1 -0.16391 0.04204 0.000001000.00000 82 D2 -0.09516 0.05968 0.000001000.00000 83 D3 0.15948 -0.04014 0.000001000.00000 84 D4 0.08892 -0.04915 0.000001000.00000 85 D5 -0.00544 -0.00111 0.000001000.00000 86 D6 -0.14956 0.13834 0.000001000.00000 87 D7 -0.04793 0.10215 0.000001000.00000 88 D8 0.13934 -0.13443 0.000001000.00000 89 D9 -0.00478 0.00503 0.000001000.00000 90 D10 0.09685 -0.03117 0.000001000.00000 91 D11 0.03769 -0.09817 0.000001000.00000 92 D12 -0.10643 0.04128 0.000001000.00000 93 D13 -0.00480 0.00509 0.000001000.00000 94 D14 -0.00191 -0.11603 0.000001000.00000 95 D15 0.07565 -0.10571 0.000001000.00000 96 D16 -0.09041 0.02040 0.000001000.00000 97 D17 -0.01285 0.03071 0.000001000.00000 98 D18 -0.01115 0.00746 0.000001000.00000 99 D19 0.06641 0.01778 0.000001000.00000 100 D20 0.11826 -0.00806 0.000001000.00000 101 D21 0.05249 -0.00837 0.000001000.00000 102 D22 -0.00444 0.00018 0.000001000.00000 103 D23 0.07541 -0.01948 0.000001000.00000 104 D24 0.00964 -0.01979 0.000001000.00000 105 D25 -0.04729 -0.01124 0.000001000.00000 106 D26 0.01102 -0.02243 0.000001000.00000 107 D27 -0.05475 -0.02274 0.000001000.00000 108 D28 -0.11168 -0.01419 0.000001000.00000 109 D29 0.10116 -0.02855 0.000001000.00000 110 D30 0.02522 -0.04895 0.000001000.00000 111 D31 0.00886 0.10946 0.000001000.00000 112 D32 -0.06708 0.08906 0.000001000.00000 113 D33 0.05340 -0.01526 0.000001000.00000 114 D34 -0.02254 -0.03567 0.000001000.00000 115 D35 -0.05109 -0.00330 0.000001000.00000 116 D36 0.01088 0.00140 0.000001000.00000 117 D37 0.06045 -0.01344 0.000001000.00000 118 D38 -0.08982 -0.01114 0.000001000.00000 119 D39 -0.02785 -0.00644 0.000001000.00000 120 D40 0.02172 -0.02128 0.000001000.00000 121 D41 0.00551 -0.00203 0.000001000.00000 122 D42 0.06748 0.00266 0.000001000.00000 123 D43 0.11706 -0.01218 0.000001000.00000 124 D44 -0.06198 -0.00047 0.000001000.00000 125 D45 0.02625 0.02253 0.000001000.00000 126 D46 0.02436 0.00918 0.000001000.00000 127 D47 -0.06550 -0.00250 0.000001000.00000 128 D48 0.10029 -0.00907 0.000001000.00000 129 D49 -0.04061 -0.04629 0.000001000.00000 130 D50 0.03989 -0.02320 0.000001000.00000 131 D51 0.04743 -0.04814 0.000001000.00000 132 D52 -0.01544 0.02414 0.000001000.00000 133 D53 -0.00790 -0.00080 0.000001000.00000 134 D54 0.06196 -0.13779 0.000001000.00000 135 D55 0.06950 -0.16273 0.000001000.00000 136 D56 -0.00940 0.01386 0.000001000.00000 137 D57 -0.01089 0.02619 0.000001000.00000 138 D58 -0.03045 0.02751 0.000001000.00000 139 D59 -0.02574 0.11602 0.000001000.00000 140 D60 -0.02724 0.12835 0.000001000.00000 141 D61 -0.04680 0.12967 0.000001000.00000 142 D62 0.04310 -0.04155 0.000001000.00000 143 D63 0.04161 -0.02922 0.000001000.00000 144 D64 0.02205 -0.02790 0.000001000.00000 145 D65 -0.00019 -0.00255 0.000001000.00000 146 D66 0.00775 -0.01172 0.000001000.00000 147 D67 -0.00867 0.02074 0.000001000.00000 148 D68 -0.00073 0.01157 0.000001000.00000 149 D69 -0.06566 0.03745 0.000001000.00000 150 D70 0.01342 -0.01821 0.000001000.00000 151 D71 -0.06269 0.14264 0.000001000.00000 152 D72 -0.07251 0.04786 0.000001000.00000 153 D73 0.00657 -0.00781 0.000001000.00000 154 D74 -0.06954 0.15305 0.000001000.00000 155 D75 0.06656 -0.03365 0.000001000.00000 156 D76 0.03851 -0.01443 0.000001000.00000 157 D77 0.04571 -0.02967 0.000001000.00000 158 D78 0.05475 -0.12543 0.000001000.00000 159 D79 0.02670 -0.10621 0.000001000.00000 160 D80 0.03390 -0.12145 0.000001000.00000 161 D81 -0.01308 0.02900 0.000001000.00000 162 D82 -0.04112 0.04822 0.000001000.00000 163 D83 -0.03392 0.03299 0.000001000.00000 164 D84 -0.11144 0.08137 0.000001000.00000 165 D85 -0.10857 0.05476 0.000001000.00000 166 D86 -0.12626 0.05002 0.000001000.00000 167 D87 -0.00422 -0.00190 0.000001000.00000 168 D88 -0.00273 -0.01651 0.000001000.00000 169 D89 0.01411 -0.01203 0.000001000.00000 170 D90 -0.00559 0.01277 0.000001000.00000 171 D91 -0.00410 -0.00184 0.000001000.00000 172 D92 0.01274 0.00264 0.000001000.00000 173 D93 -0.02478 0.01021 0.000001000.00000 174 D94 -0.02328 -0.00440 0.000001000.00000 175 D95 -0.00645 0.00009 0.000001000.00000 176 D96 0.03508 -0.03897 0.000001000.00000 177 D97 0.05270 -0.00704 0.000001000.00000 178 D98 0.03404 -0.01417 0.000001000.00000 RFO step: Lambda0=2.451888056D-05 Lambda=-3.75330796D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01778206 RMS(Int)= 0.00054054 Iteration 2 RMS(Cart)= 0.00049254 RMS(Int)= 0.00024983 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00024983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64329 -0.00374 0.00000 -0.00351 -0.00340 2.63989 R2 2.63579 -0.00359 0.00000 -0.00355 -0.00340 2.63239 R3 2.01022 -0.00018 0.00000 -0.00100 -0.00100 2.00922 R4 2.63785 -0.01825 0.00000 -0.04969 -0.05000 2.58785 R5 2.80412 0.00061 0.00000 -0.00200 -0.00187 2.80225 R6 4.23265 -0.00108 0.00000 -0.00078 -0.00097 4.23168 R7 2.00996 -0.00006 0.00000 -0.00086 -0.00086 2.00909 R8 2.80310 0.00033 0.00000 -0.00267 -0.00271 2.80039 R9 4.31549 -0.00083 0.00000 0.00324 0.00307 4.31856 R10 2.25332 -0.00190 0.00000 -0.00190 -0.00180 2.25152 R11 2.25227 -0.00138 0.00000 -0.00151 -0.00136 2.25091 R12 4.83011 -0.00077 0.00000 0.00652 0.00663 4.83674 R13 5.27182 -0.00114 0.00000 -0.00661 -0.00658 5.26525 R14 2.60380 -0.00728 0.00000 -0.02043 -0.02028 2.58352 R15 2.03097 -0.00093 0.00000 -0.00204 -0.00204 2.02893 R16 2.86958 -0.00147 0.00000 -0.00480 -0.00493 2.86466 R17 2.64519 -0.00480 0.00000 -0.00460 -0.00429 2.64091 R18 2.02812 -0.00035 0.00000 -0.00042 -0.00042 2.02770 R19 2.58760 0.00305 0.00000 0.00756 0.00772 2.59532 R20 2.02775 -0.00006 0.00000 0.00016 0.00016 2.02791 R21 2.03123 -0.00060 0.00000 -0.00138 -0.00138 2.02985 R22 2.87691 -0.00265 0.00000 -0.00524 -0.00539 2.87152 R23 2.03778 -0.00006 0.00000 0.00178 0.00177 2.03955 R24 2.05123 0.00000 0.00000 -0.00038 -0.00038 2.05085 R25 2.92827 0.00222 0.00000 0.02822 0.02806 2.95633 R26 2.03830 -0.00039 0.00000 0.00016 0.00005 2.03835 R27 2.04974 0.00026 0.00000 0.00021 0.00021 2.04995 A1 1.94797 -0.00860 0.00000 -0.02537 -0.02643 1.92154 A2 2.20092 -0.00103 0.00000 0.00221 0.00219 2.20310 A3 2.08125 0.00048 0.00000 0.00409 0.00410 2.08535 A4 1.60551 0.00006 0.00000 0.00001 0.00003 1.60553 A5 1.88641 0.00036 0.00000 0.00307 0.00277 1.88919 A6 1.86806 0.00126 0.00000 0.00398 0.00401 1.87207 A7 1.69199 -0.00098 0.00000 -0.02469 -0.02445 1.66754 A8 2.20222 -0.00024 0.00000 0.00645 0.00644 2.20866 A9 1.88127 -0.00068 0.00000 -0.00014 -0.00038 1.88089 A10 1.86797 0.00182 0.00000 0.00689 0.00696 1.87493 A11 2.09069 0.00062 0.00000 0.00330 0.00323 2.09391 A12 1.54479 -0.00081 0.00000 -0.00642 -0.00640 1.53839 A13 1.75264 -0.00029 0.00000 -0.02090 -0.02075 1.73189 A14 1.85459 0.00488 0.00000 0.01347 0.01284 1.86742 A15 2.13907 -0.00511 0.00000 -0.01434 -0.01355 2.12552 A16 2.28881 0.00025 0.00000 0.00100 0.00083 2.28964 A17 1.85318 0.00408 0.00000 0.01016 0.00955 1.86273 A18 2.14643 -0.00478 0.00000 -0.01230 -0.01157 2.13486 A19 2.28338 0.00070 0.00000 0.00195 0.00180 2.28517 A20 1.27140 0.00069 0.00000 -0.02100 -0.02111 1.25029 A21 1.07412 0.00065 0.00000 -0.01654 -0.01661 1.05751 A22 1.64629 -0.00019 0.00000 0.00469 0.00482 1.65111 A23 1.71883 0.00070 0.00000 -0.00381 -0.00387 1.71496 A24 1.68971 0.00047 0.00000 0.00776 0.00769 1.69740 A25 2.10187 -0.00088 0.00000 -0.00463 -0.00457 2.09730 A26 2.09109 0.00087 0.00000 -0.00347 -0.00361 2.08748 A27 2.02370 -0.00035 0.00000 0.00471 0.00475 2.02844 A28 2.07660 0.00083 0.00000 0.00135 0.00122 2.07782 A29 2.10326 -0.00105 0.00000 -0.00744 -0.00785 2.09541 A30 2.08606 -0.00010 0.00000 -0.00223 -0.00270 2.08336 A31 2.07741 -0.00046 0.00000 0.00203 0.00186 2.07928 A32 2.09137 -0.00050 0.00000 -0.00791 -0.00838 2.08300 A33 2.09468 0.00063 0.00000 -0.00339 -0.00387 2.09081 A34 1.63258 -0.00102 0.00000 -0.00150 -0.00138 1.63120 A35 1.71373 0.00043 0.00000 -0.00673 -0.00678 1.70695 A36 1.71805 0.00108 0.00000 0.00990 0.00980 1.72785 A37 2.09201 0.00094 0.00000 0.00602 0.00604 2.09805 A38 2.09935 -0.00047 0.00000 -0.00679 -0.00681 2.09253 A39 2.02186 -0.00064 0.00000 0.00013 0.00015 2.02200 A40 1.92558 0.00151 0.00000 0.00348 0.00371 1.92930 A41 1.85684 -0.00108 0.00000 -0.00563 -0.00572 1.85113 A42 1.96639 -0.00059 0.00000 -0.00324 -0.00328 1.96311 A43 1.85204 0.00004 0.00000 0.00287 0.00306 1.85510 A44 1.97738 -0.00203 0.00000 -0.01379 -0.01420 1.96318 A45 1.87709 0.00226 0.00000 0.01768 0.01780 1.89490 A46 2.21073 -0.00144 0.00000 -0.00383 -0.00382 2.20691 A47 1.97287 -0.00192 0.00000 -0.00730 -0.00720 1.96566 A48 1.93726 0.00157 0.00000 0.00830 0.00828 1.94554 A49 1.85218 -0.00033 0.00000 -0.00382 -0.00390 1.84828 A50 1.97197 -0.00122 0.00000 -0.01824 -0.01862 1.95334 A51 1.87215 0.00242 0.00000 0.02111 0.02122 1.89337 A52 1.84745 -0.00030 0.00000 0.00220 0.00248 1.84993 A53 2.12977 -0.00156 0.00000 -0.01030 -0.01026 2.11951 D1 0.02808 -0.00237 0.00000 -0.07163 -0.07111 -0.04303 D2 -3.07695 -0.00292 0.00000 -0.07515 -0.07439 3.13185 D3 0.00071 0.00220 0.00000 0.07020 0.06958 0.07028 D4 3.12307 0.00215 0.00000 0.06144 0.06067 -3.09945 D5 0.03404 0.00005 0.00000 -0.00233 -0.00232 0.03172 D6 2.68278 -0.00041 0.00000 0.01841 0.01822 2.70100 D7 -1.72818 -0.00024 0.00000 -0.00232 -0.00243 -1.73061 D8 -2.60067 0.00022 0.00000 -0.02270 -0.02248 -2.62315 D9 0.04806 -0.00024 0.00000 -0.00196 -0.00194 0.04612 D10 1.92029 -0.00007 0.00000 -0.02270 -0.02260 1.89769 D11 1.87651 0.00066 0.00000 0.00219 0.00226 1.87877 D12 -1.75794 0.00021 0.00000 0.02293 0.02280 -1.73515 D13 0.11428 0.00038 0.00000 0.00219 0.00215 0.11643 D14 -2.70667 -0.00063 0.00000 -0.05873 -0.05901 -2.76568 D15 0.45624 -0.00050 0.00000 -0.04882 -0.04886 0.40738 D16 -0.03132 -0.00129 0.00000 -0.04061 -0.04106 -0.07238 D17 3.13159 -0.00116 0.00000 -0.03070 -0.03090 3.10069 D18 1.89724 -0.00022 0.00000 -0.04526 -0.04563 1.85161 D19 -1.22304 -0.00009 0.00000 -0.03534 -0.03547 -1.25851 D20 1.13260 0.00055 0.00000 0.00909 0.00906 1.14166 D21 -0.97678 -0.00027 0.00000 0.00431 0.00422 -0.97257 D22 -3.03300 0.00003 0.00000 0.00343 0.00339 -3.02961 D23 -1.11625 0.00127 0.00000 0.00553 0.00549 -1.11076 D24 3.05755 0.00045 0.00000 0.00075 0.00065 3.05820 D25 1.00134 0.00075 0.00000 -0.00013 -0.00018 1.00116 D26 -3.05998 0.00094 0.00000 0.01053 0.01070 -3.04928 D27 1.11382 0.00011 0.00000 0.00575 0.00586 1.11967 D28 -0.94240 0.00041 0.00000 0.00487 0.00503 -0.93737 D29 -0.04738 0.00132 0.00000 0.04292 0.04340 -0.00398 D30 3.05329 0.00179 0.00000 0.04645 0.04672 3.10001 D31 2.63855 0.00064 0.00000 0.06323 0.06350 2.70205 D32 -0.54397 0.00112 0.00000 0.06676 0.06682 -0.47714 D33 -1.99898 -0.00034 0.00000 0.04415 0.04449 -1.95449 D34 1.10169 0.00013 0.00000 0.04767 0.04782 1.14950 D35 0.90740 0.00049 0.00000 -0.00244 -0.00241 0.90499 D36 3.03068 -0.00033 0.00000 -0.00685 -0.00674 3.02393 D37 -1.19991 -0.00043 0.00000 -0.00100 -0.00090 -1.20081 D38 -1.31895 0.00068 0.00000 -0.00836 -0.00832 -1.32727 D39 0.80433 -0.00015 0.00000 -0.01277 -0.01266 0.79167 D40 2.85693 -0.00025 0.00000 -0.00692 -0.00681 2.85012 D41 2.86926 0.00023 0.00000 -0.00887 -0.00905 2.86021 D42 -1.29064 -0.00060 0.00000 -0.01327 -0.01339 -1.30403 D43 0.76196 -0.00070 0.00000 -0.00743 -0.00754 0.75441 D44 1.60867 0.00053 0.00000 -0.04352 -0.04393 1.56474 D45 -1.48631 -0.00023 0.00000 -0.04815 -0.04824 -1.53455 D46 -1.43951 0.00061 0.00000 0.05710 0.05740 -1.38211 D47 1.67767 0.00056 0.00000 0.04601 0.04614 1.72381 D48 0.72470 0.00011 0.00000 0.01485 0.01408 0.73879 D49 -1.06605 0.00002 0.00000 -0.02132 -0.02056 -1.08661 D50 -1.17847 0.00168 0.00000 0.01541 0.01550 -1.16298 D51 1.76360 -0.00014 0.00000 -0.03231 -0.03219 1.73141 D52 -2.96695 0.00116 0.00000 0.01795 0.01804 -2.94891 D53 -0.02488 -0.00067 0.00000 -0.02976 -0.02965 -0.05453 D54 0.57377 0.00228 0.00000 0.02663 0.02666 0.60043 D55 -2.76734 0.00045 0.00000 -0.02109 -0.02103 -2.78837 D56 -1.09648 0.00014 0.00000 0.00791 0.00827 -1.08822 D57 -3.09795 -0.00007 0.00000 0.00587 0.00595 -3.09199 D58 1.13258 -0.00182 0.00000 -0.01032 -0.01030 1.12228 D59 -2.82392 -0.00010 0.00000 -0.00150 -0.00120 -2.82511 D60 1.45781 -0.00031 0.00000 -0.00353 -0.00351 1.45430 D61 -0.59485 -0.00206 0.00000 -0.01973 -0.01976 -0.61461 D62 0.69955 0.00110 0.00000 0.00878 0.00907 0.70863 D63 -1.30191 0.00089 0.00000 0.00674 0.00676 -1.29515 D64 2.92862 -0.00086 0.00000 -0.00946 -0.00949 2.91913 D65 0.03728 -0.00028 0.00000 -0.01022 -0.01024 0.02705 D66 2.96693 -0.00198 0.00000 -0.05983 -0.05983 2.90710 D67 -2.90679 0.00163 0.00000 0.03764 0.03772 -2.86907 D68 0.02286 -0.00006 0.00000 -0.01198 -0.01187 0.01099 D69 1.18727 -0.00125 0.00000 -0.00045 -0.00057 1.18669 D70 2.95952 -0.00119 0.00000 -0.00812 -0.00825 2.95127 D71 -0.59138 -0.00180 0.00000 -0.00988 -0.00994 -0.60132 D72 -1.74197 0.00059 0.00000 0.04982 0.04980 -1.69217 D73 0.03028 0.00065 0.00000 0.04215 0.04212 0.07240 D74 2.76257 0.00003 0.00000 0.04039 0.04043 2.80300 D75 -1.22638 0.00172 0.00000 0.00802 0.00801 -1.21838 D76 1.01026 -0.00020 0.00000 -0.01584 -0.01623 0.99403 D77 3.00952 0.00004 0.00000 -0.01127 -0.01139 2.99813 D78 0.50399 0.00106 0.00000 0.01068 0.01068 0.51467 D79 2.74063 -0.00086 0.00000 -0.01319 -0.01356 2.72707 D80 -1.54329 -0.00063 0.00000 -0.00861 -0.00872 -1.55201 D81 -3.03117 0.00082 0.00000 0.01040 0.01049 -3.02068 D82 -0.79452 -0.00110 0.00000 -0.01346 -0.01375 -0.80828 D83 1.20474 -0.00086 0.00000 -0.00889 -0.00891 1.19583 D84 0.59740 -0.00045 0.00000 -0.01792 -0.01783 0.57957 D85 2.60190 -0.00096 0.00000 -0.02127 -0.02106 2.58084 D86 -1.62560 0.00071 0.00000 -0.00546 -0.00530 -1.63090 D87 0.06805 -0.00041 0.00000 -0.00053 -0.00056 0.06750 D88 -2.15041 0.00011 0.00000 0.00981 0.00967 -2.14073 D89 2.10356 -0.00036 0.00000 0.00404 0.00398 2.10754 D90 2.26953 -0.00052 0.00000 -0.00994 -0.00982 2.25970 D91 0.05107 0.00000 0.00000 0.00039 0.00041 0.05147 D92 -1.97815 -0.00048 0.00000 -0.00538 -0.00528 -1.98343 D93 -1.97262 -0.00018 0.00000 -0.00293 -0.00291 -1.97552 D94 2.09211 0.00034 0.00000 0.00740 0.00732 2.09943 D95 0.06289 -0.00013 0.00000 0.00163 0.00163 0.06452 D96 -0.29366 0.00100 0.00000 0.03205 0.03188 -0.26178 D97 1.94347 -0.00130 0.00000 0.01410 0.01386 1.95733 D98 -2.29589 0.00079 0.00000 0.03127 0.03101 -2.26487 Item Value Threshold Converged? Maximum Force 0.018250 0.000450 NO RMS Force 0.002086 0.000300 NO Maximum Displacement 0.122386 0.001800 NO RMS Displacement 0.017879 0.001200 NO Predicted change in Energy=-2.031754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.972001 0.172910 0.380857 2 6 0 0.278758 0.697808 -1.097594 3 1 0 -0.096670 1.279086 -1.904833 4 6 0 0.362578 -0.668370 -1.054333 5 1 0 0.090787 -1.344170 -1.828766 6 6 0 1.443983 -1.025268 -0.106062 7 6 0 1.343822 1.255937 -0.229791 8 8 0 1.839942 -2.084231 0.269937 9 8 0 1.656585 2.383098 -0.005109 10 6 0 -1.434344 -1.426896 0.136563 11 6 0 -2.354487 -0.734576 -0.600391 12 6 0 -2.359631 0.661667 -0.541173 13 6 0 -1.420503 1.301659 0.229952 14 1 0 -1.294115 -2.478889 -0.025908 15 1 0 -2.903479 -1.230330 -1.377693 16 1 0 -2.920937 1.216839 -1.268023 17 1 0 -1.293360 2.365598 0.154685 18 6 0 -1.005406 -0.895129 1.489790 19 1 0 -0.077226 -1.350951 1.798915 20 1 0 -1.758618 -1.229099 2.196136 21 6 0 -0.945830 0.667720 1.526799 22 1 0 0.031885 1.026860 1.807115 23 1 0 -1.625291 1.019645 2.295724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308335 0.000000 3 H 3.275272 1.063234 0.000000 4 C 2.314686 1.369430 2.174130 0.000000 5 H 3.274589 2.177066 2.631045 1.063166 0.000000 6 C 1.396970 2.304317 3.304427 1.481902 2.213718 7 C 1.392999 1.482886 2.209371 2.312070 3.299602 8 O 2.263720 3.470904 4.448819 2.437409 2.830510 9 O 2.265698 2.435598 2.810996 3.476605 4.435085 10 C 3.771240 2.995367 3.644037 2.285284 2.489053 11 C 4.528232 3.038570 3.294562 2.755519 2.803547 12 C 4.455565 2.696666 2.713258 3.072906 3.418454 13 C 3.578537 2.239308 2.512041 2.951233 3.677326 14 H 4.226703 3.703220 4.368823 2.660878 2.540835 15 H 5.369533 3.731326 3.801739 3.329787 3.030191 16 H 5.267774 3.245995 2.895839 3.792248 3.992954 17 H 3.939749 2.611759 2.618051 3.661805 4.428580 18 C 3.351924 3.298648 4.132369 2.897475 3.523647 19 H 2.921022 3.565655 4.542600 2.966541 3.631575 20 H 4.379314 4.325798 5.086355 3.921663 4.430957 21 C 3.173604 2.896198 3.587610 3.187368 4.047480 22 H 2.554896 2.933693 3.722728 3.342312 4.341069 23 H 4.162233 3.904304 4.477574 4.245456 5.054104 6 7 8 9 10 6 C 0.000000 7 C 2.286753 0.000000 8 O 1.191453 3.413588 0.000000 9 O 3.416482 1.191132 4.479542 0.000000 10 C 2.916323 3.879435 3.342278 4.908153 0.000000 11 C 3.841515 4.216275 4.491355 5.114973 1.367140 12 C 4.183606 3.763733 5.082742 4.402350 2.382767 13 C 3.705776 2.802668 4.700675 3.270051 2.730188 14 H 3.101068 4.577030 3.172632 5.687353 1.073662 15 H 4.534261 5.053589 5.093513 5.977878 2.118954 16 H 5.042790 4.389490 5.994026 4.889665 3.342478 17 H 4.365663 2.886850 5.443514 2.954322 3.795157 18 C 2.926292 3.619795 3.316324 4.479697 1.515912 19 H 2.459488 3.595954 2.559493 4.494855 2.147312 20 H 3.949471 4.656787 4.170267 5.436640 2.094307 21 C 3.353156 2.945186 4.112598 3.473015 2.561019 22 H 3.140939 2.433648 3.912911 2.786250 3.310814 23 H 4.401215 3.905086 5.074021 4.233621 3.268639 11 12 13 14 15 11 C 0.000000 12 C 1.397508 0.000000 13 C 2.389153 1.373385 0.000000 14 H 2.120624 3.356175 3.791303 0.000000 15 H 1.073015 2.138969 3.345849 2.444642 0.000000 16 H 2.138836 1.073123 2.121893 4.224666 2.449687 17 H 3.362620 2.127095 1.074150 4.847852 4.227453 18 C 2.492921 2.895229 2.566199 2.211106 3.455069 19 H 3.364893 3.838751 3.361901 2.466382 4.253597 20 H 2.901754 3.380691 3.222567 2.591374 3.752728 21 C 2.911303 2.505070 1.519541 3.526095 3.983849 22 H 3.820146 3.371523 2.161571 4.172352 4.884083 23 H 3.463597 2.952184 2.094967 4.211815 4.493344 16 17 18 19 20 16 H 0.000000 17 H 2.448010 0.000000 18 C 3.966762 3.535218 0.000000 19 H 4.907784 4.242076 1.079282 0.000000 20 H 4.397044 4.160029 1.085260 1.731968 0.000000 21 C 3.466066 2.210491 1.564421 2.214396 2.169460 22 H 4.267520 2.505798 2.206968 2.380326 2.906301 23 H 3.797089 2.550651 2.167982 2.874552 2.254893 21 22 23 21 C 0.000000 22 H 1.078650 0.000000 23 H 1.084787 1.727722 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.019695 0.127121 0.342464 2 6 0 -0.426114 -0.714778 -1.099797 3 1 0 -0.137368 -1.397455 -1.862059 4 6 0 -0.339131 0.650529 -1.160706 5 1 0 0.003248 1.226911 -1.985861 6 6 0 -1.354139 1.209956 -0.237216 7 6 0 -1.539609 -1.068702 -0.186660 8 8 0 -1.610184 2.335329 0.058652 9 8 0 -1.986555 -2.127880 0.125071 10 6 0 1.554969 1.266275 -0.040097 11 6 0 2.371396 0.411039 -0.726457 12 6 0 2.204098 -0.966480 -0.560686 13 6 0 1.204003 -1.424388 0.261699 14 1 0 1.544040 2.312312 -0.281835 15 1 0 2.966423 0.774481 -1.542064 16 1 0 2.681662 -1.640482 -1.245701 17 1 0 0.944754 -2.466760 0.268620 18 6 0 1.082872 0.895557 1.351909 19 1 0 0.222971 1.485630 1.629817 20 1 0 1.881787 1.185096 2.026959 21 6 0 0.830368 -0.640381 1.508590 22 1 0 -0.180221 -0.852552 1.820325 23 1 0 1.471898 -1.015498 2.298836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2070190 0.8958375 0.6825367 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5679725858 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000869 0.000818 0.003096 Ang= -0.38 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603069916 A.U. after 15 cycles NFock= 15 Conv=0.26D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002269351 -0.000102319 0.000323131 2 6 0.001229679 0.002243149 -0.001641739 3 1 0.000084084 0.000537948 0.000156384 4 6 0.001440548 -0.002065263 -0.001298459 5 1 -0.000371776 -0.000517255 0.000549673 6 6 -0.000387633 -0.000954680 0.001729896 7 6 -0.000514717 0.001093617 0.001235075 8 8 0.001019552 -0.000650537 -0.001630611 9 8 0.000607177 0.000169302 -0.000975458 10 6 0.001056615 0.000442935 0.000422829 11 6 -0.000195658 -0.000359638 -0.000557201 12 6 0.001682066 0.002380886 0.001441725 13 6 -0.001683866 -0.002065827 -0.001612027 14 1 -0.000375789 -0.000139131 0.000279665 15 1 -0.000350600 0.000190985 -0.000072768 16 1 -0.000373155 0.000048627 0.000182450 17 1 -0.000374521 -0.000086683 -0.000113857 18 6 -0.000297009 0.000873042 0.000437452 19 1 0.000412763 0.001515942 0.000559910 20 1 0.000034813 0.000488186 0.000115177 21 6 -0.000834894 -0.001378814 0.000480905 22 1 0.000565207 -0.001016156 -0.000147993 23 1 -0.000103534 -0.000648317 0.000135844 ------------------------------------------------------------------- Cartesian Forces: Max 0.002380886 RMS 0.000991167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002532259 RMS 0.000458011 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 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07257 -0.00218 0.00557 0.00622 0.01040 Eigenvalues --- 0.01158 0.01296 0.01485 0.01993 0.02380 Eigenvalues --- 0.02603 0.02682 0.02849 0.03166 0.03510 Eigenvalues --- 0.03642 0.03740 0.04604 0.04948 0.05201 Eigenvalues --- 0.05530 0.06437 0.06799 0.06951 0.07034 Eigenvalues --- 0.07378 0.08095 0.08693 0.09390 0.09957 Eigenvalues --- 0.10285 0.10661 0.11967 0.14263 0.15375 Eigenvalues --- 0.15441 0.15736 0.18486 0.18933 0.19581 Eigenvalues --- 0.20898 0.23596 0.25023 0.27818 0.28033 Eigenvalues --- 0.29699 0.30112 0.30927 0.32875 0.34186 Eigenvalues --- 0.35825 0.35827 0.35884 0.35887 0.36021 Eigenvalues --- 0.36037 0.37060 0.37071 0.40419 0.53994 Eigenvalues --- 0.56943 1.00522 1.034041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D74 1 0.52742 0.49153 0.21788 -0.16371 0.15559 D71 D6 D54 D8 D61 1 0.14379 0.13951 -0.13735 -0.13456 0.12888 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.01249 0.00022 -0.07257 2 R2 0.05028 0.00913 0.00254 -0.00218 3 R3 0.00322 -0.00478 0.00009 0.00557 4 R4 0.02407 -0.10364 0.00046 0.00622 5 R5 0.00368 -0.00464 -0.00042 0.01040 6 R6 -0.33649 0.49153 -0.00042 0.01158 7 R7 0.00324 -0.00547 -0.00065 0.01296 8 R8 0.00629 -0.00534 -0.00018 0.01485 9 R9 -0.36990 0.52742 -0.00035 0.01993 10 R10 0.00015 -0.00197 -0.00021 0.02380 11 R11 0.00869 -0.00316 0.00011 0.02603 12 R12 0.31794 -0.03613 0.00003 0.02682 13 R13 0.24377 0.03029 0.00004 0.02849 14 R14 0.04410 -0.09311 -0.00005 0.03166 15 R15 0.00112 -0.00295 -0.00009 0.03510 16 R16 0.00406 -0.00348 -0.00004 0.03642 17 R17 -0.23848 0.21788 0.00008 0.03740 18 R18 -0.00032 0.00382 -0.00036 0.04604 19 R19 0.04222 -0.10405 0.00020 0.04948 20 R20 -0.00034 0.00358 -0.00028 0.05201 21 R21 0.00103 -0.00442 -0.00006 0.05530 22 R22 0.01032 0.00036 -0.00013 0.06437 23 R23 -0.00120 -0.00020 -0.00071 0.06799 24 R24 -0.00070 0.00222 -0.00014 0.06951 25 R25 -0.17722 0.03628 0.00002 0.07034 26 R26 -0.00342 0.00128 0.00003 0.07378 27 R27 -0.00062 0.00204 -0.00023 0.08095 28 A1 0.04103 -0.02528 -0.00025 0.08693 29 A2 0.03045 0.04489 0.00039 0.09390 30 A3 -0.11020 0.00178 0.00137 0.09957 31 A4 -0.00724 -0.08833 -0.00055 0.10285 32 A5 0.02612 0.01638 -0.00025 0.10661 33 A6 0.04322 -0.00267 0.00019 0.11967 34 A7 0.06793 -0.03716 0.00016 0.14263 35 A8 0.02842 0.03806 0.00119 0.15375 36 A9 0.01896 0.01585 -0.00090 0.15441 37 A10 0.00672 -0.00336 0.00145 0.15736 38 A11 -0.10071 0.00896 0.00004 0.18486 39 A12 0.01858 -0.08911 0.00068 0.18933 40 A13 0.08179 -0.03701 0.00087 0.19581 41 A14 -0.04560 -0.00288 0.00172 0.20898 42 A15 0.04249 -0.01008 -0.00005 0.23596 43 A16 0.00064 0.01234 0.00088 0.25023 44 A17 -0.05021 -0.00188 -0.00013 0.27818 45 A18 0.04905 -0.00953 -0.00097 0.28033 46 A19 -0.00093 0.01117 0.00040 0.29699 47 A20 -0.09381 0.05565 0.00206 0.30112 48 A21 -0.04875 0.02680 -0.00233 0.30927 49 A22 0.02219 -0.05499 0.00022 0.32875 50 A23 0.02747 -0.01507 0.00023 0.34186 51 A24 0.02597 -0.07475 -0.00005 0.35825 52 A25 0.05129 0.01893 -0.00013 0.35827 53 A26 -0.11750 0.03241 -0.00007 0.35884 54 A27 0.03549 0.00609 0.00007 0.35887 55 A28 0.04604 0.01050 0.00008 0.36021 56 A29 -0.01634 -0.00177 -0.00018 0.36037 57 A30 -0.02625 -0.01407 -0.00003 0.37060 58 A31 0.04521 0.01631 -0.00003 0.37071 59 A32 -0.02489 -0.01410 0.00232 0.40419 60 A33 -0.01663 -0.00447 0.00073 0.53994 61 A34 0.01041 -0.04828 0.00013 0.56943 62 A35 0.05556 -0.02526 -0.00026 1.00522 63 A36 0.01208 -0.06959 -0.00003 1.03404 64 A37 0.05373 0.01316 0.000001000.00000 65 A38 -0.12327 0.02964 0.000001000.00000 66 A39 0.03834 0.01413 0.000001000.00000 67 A40 0.00184 -0.00526 0.000001000.00000 68 A41 0.00233 -0.02159 0.000001000.00000 69 A42 0.02996 0.02887 0.000001000.00000 70 A43 0.00011 0.00090 0.000001000.00000 71 A44 -0.03413 -0.00256 0.000001000.00000 72 A45 0.00034 -0.00320 0.000001000.00000 73 A46 -0.06242 0.06794 0.000001000.00000 74 A47 0.03878 0.02691 0.000001000.00000 75 A48 0.00349 -0.00779 0.000001000.00000 76 A49 -0.00400 -0.01719 0.000001000.00000 77 A50 -0.04529 0.00350 0.000001000.00000 78 A51 0.00052 -0.00655 0.000001000.00000 79 A52 0.00693 -0.00203 0.000001000.00000 80 A53 -0.07980 0.05613 0.000001000.00000 81 D1 -0.15577 0.03940 0.000001000.00000 82 D2 -0.08716 0.05609 0.000001000.00000 83 D3 0.15096 -0.03711 0.000001000.00000 84 D4 0.08159 -0.04482 0.000001000.00000 85 D5 -0.00517 -0.00058 0.000001000.00000 86 D6 -0.15177 0.13951 0.000001000.00000 87 D7 -0.04851 0.10288 0.000001000.00000 88 D8 0.14175 -0.13456 0.000001000.00000 89 D9 -0.00486 0.00553 0.000001000.00000 90 D10 0.09841 -0.03110 0.000001000.00000 91 D11 0.03795 -0.09814 0.000001000.00000 92 D12 -0.10866 0.04195 0.000001000.00000 93 D13 -0.00539 0.00532 0.000001000.00000 94 D14 0.00675 -0.11943 0.000001000.00000 95 D15 0.08335 -0.11031 0.000001000.00000 96 D16 -0.08608 0.01767 0.000001000.00000 97 D17 -0.00948 0.02679 0.000001000.00000 98 D18 -0.00738 0.00409 0.000001000.00000 99 D19 0.06922 0.01322 0.000001000.00000 100 D20 0.11755 -0.00950 0.000001000.00000 101 D21 0.05212 -0.00957 0.000001000.00000 102 D22 -0.00461 -0.00130 0.000001000.00000 103 D23 0.07468 -0.01973 0.000001000.00000 104 D24 0.00925 -0.01980 0.000001000.00000 105 D25 -0.04748 -0.01153 0.000001000.00000 106 D26 0.01189 -0.02291 0.000001000.00000 107 D27 -0.05354 -0.02298 0.000001000.00000 108 D28 -0.11028 -0.01471 0.000001000.00000 109 D29 0.09715 -0.02674 0.000001000.00000 110 D30 0.02061 -0.04624 0.000001000.00000 111 D31 0.00044 0.11159 0.000001000.00000 112 D32 -0.07610 0.09209 0.000001000.00000 113 D33 0.05054 -0.01270 0.000001000.00000 114 D34 -0.02600 -0.03221 0.000001000.00000 115 D35 -0.05023 -0.00387 0.000001000.00000 116 D36 0.01233 0.00076 0.000001000.00000 117 D37 0.06114 -0.01361 0.000001000.00000 118 D38 -0.08886 -0.01063 0.000001000.00000 119 D39 -0.02630 -0.00601 0.000001000.00000 120 D40 0.02251 -0.02037 0.000001000.00000 121 D41 0.00555 -0.00256 0.000001000.00000 122 D42 0.06811 0.00206 0.000001000.00000 123 D43 0.11692 -0.01230 0.000001000.00000 124 D44 -0.05665 -0.00199 0.000001000.00000 125 D45 0.03118 0.01973 0.000001000.00000 126 D46 0.01734 0.01125 0.000001000.00000 127 D47 -0.07113 0.00110 0.000001000.00000 128 D48 0.09846 -0.01016 0.000001000.00000 129 D49 -0.03710 -0.04705 0.000001000.00000 130 D50 0.03984 -0.02373 0.000001000.00000 131 D51 0.05194 -0.05009 0.000001000.00000 132 D52 -0.01679 0.02370 0.000001000.00000 133 D53 -0.00468 -0.00266 0.000001000.00000 134 D54 0.06067 -0.13735 0.000001000.00000 135 D55 0.07277 -0.16371 0.000001000.00000 136 D56 -0.00973 0.01227 0.000001000.00000 137 D57 -0.01203 0.02557 0.000001000.00000 138 D58 -0.03048 0.02706 0.000001000.00000 139 D59 -0.02490 0.11410 0.000001000.00000 140 D60 -0.02720 0.12740 0.000001000.00000 141 D61 -0.04564 0.12888 0.000001000.00000 142 D62 0.04416 -0.04340 0.000001000.00000 143 D63 0.04186 -0.03010 0.000001000.00000 144 D64 0.02342 -0.02862 0.000001000.00000 145 D65 0.00040 -0.00362 0.000001000.00000 146 D66 0.01357 -0.01393 0.000001000.00000 147 D67 -0.01296 0.02082 0.000001000.00000 148 D68 0.00022 0.01051 0.000001000.00000 149 D69 -0.06647 0.03898 0.000001000.00000 150 D70 0.01431 -0.01749 0.000001000.00000 151 D71 -0.06358 0.14379 0.000001000.00000 152 D72 -0.07851 0.05078 0.000001000.00000 153 D73 0.00227 -0.00569 0.000001000.00000 154 D74 -0.07562 0.15559 0.000001000.00000 155 D75 0.06657 -0.03388 0.000001000.00000 156 D76 0.03947 -0.01392 0.000001000.00000 157 D77 0.04714 -0.02991 0.000001000.00000 158 D78 0.05483 -0.12571 0.000001000.00000 159 D79 0.02774 -0.10575 0.000001000.00000 160 D80 0.03541 -0.12173 0.000001000.00000 161 D81 -0.01414 0.02837 0.000001000.00000 162 D82 -0.04124 0.04833 0.000001000.00000 163 D83 -0.03357 0.03235 0.000001000.00000 164 D84 -0.10960 0.08232 0.000001000.00000 165 D85 -0.10589 0.05482 0.000001000.00000 166 D86 -0.12450 0.05006 0.000001000.00000 167 D87 -0.00411 -0.00105 0.000001000.00000 168 D88 -0.00324 -0.01515 0.000001000.00000 169 D89 0.01403 -0.01063 0.000001000.00000 170 D90 -0.00498 0.01304 0.000001000.00000 171 D91 -0.00411 -0.00106 0.000001000.00000 172 D92 0.01316 0.00346 0.000001000.00000 173 D93 -0.02484 0.01059 0.000001000.00000 174 D94 -0.02397 -0.00351 0.000001000.00000 175 D95 -0.00670 0.00101 0.000001000.00000 176 D96 0.03050 -0.03829 0.000001000.00000 177 D97 0.04917 -0.00566 0.000001000.00000 178 D98 0.02957 -0.01291 0.000001000.00000 RFO step: Lambda0=6.402624902D-07 Lambda=-3.92252307D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.02761376 RMS(Int)= 0.00150335 Iteration 2 RMS(Cart)= 0.00157660 RMS(Int)= 0.00077658 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00077658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63989 0.00005 0.00000 0.00487 0.00575 2.64564 R2 2.63239 0.00015 0.00000 0.00593 0.00677 2.63915 R3 2.00922 0.00015 0.00000 0.00020 0.00020 2.00942 R4 2.58785 0.00240 0.00000 0.02020 0.02002 2.60786 R5 2.80225 -0.00020 0.00000 -0.00669 -0.00606 2.79619 R6 4.23168 0.00065 0.00000 0.02608 0.02620 4.25788 R7 2.00909 0.00002 0.00000 -0.00041 -0.00041 2.00868 R8 2.80039 0.00001 0.00000 -0.00346 -0.00358 2.79681 R9 4.31856 0.00020 0.00000 0.00636 0.00637 4.32493 R10 2.25152 -0.00007 0.00000 -0.00060 0.00012 2.25164 R11 2.25091 -0.00025 0.00000 -0.00042 0.00078 2.25169 R12 4.83674 0.00049 0.00000 0.17508 0.17505 5.01179 R13 5.26525 0.00027 0.00000 0.18880 0.18808 5.45333 R14 2.58352 0.00089 0.00000 0.00690 0.00711 2.59064 R15 2.02893 0.00004 0.00000 0.00041 0.00041 2.02934 R16 2.86466 0.00016 0.00000 0.00202 0.00178 2.86644 R17 2.64091 0.00069 0.00000 -0.00716 -0.00674 2.63417 R18 2.02770 0.00014 0.00000 0.00107 0.00107 2.02878 R19 2.59532 -0.00253 0.00000 -0.02355 -0.02336 2.57197 R20 2.02791 0.00010 0.00000 0.00057 0.00057 2.02848 R21 2.02985 -0.00012 0.00000 -0.00043 -0.00043 2.02942 R22 2.87152 0.00062 0.00000 0.00565 0.00516 2.87668 R23 2.03955 0.00008 0.00000 0.00103 0.00084 2.04038 R24 2.05085 -0.00010 0.00000 -0.00103 -0.00103 2.04982 R25 2.95633 -0.00248 0.00000 -0.05280 -0.05409 2.90224 R26 2.03835 0.00018 0.00000 -0.00103 -0.00207 2.03629 R27 2.04995 -0.00005 0.00000 -0.00105 -0.00105 2.04890 A1 1.92154 0.00139 0.00000 0.01032 0.00706 1.92860 A2 2.20310 0.00035 0.00000 0.01132 0.01163 2.21473 A3 2.08535 -0.00010 0.00000 -0.00099 -0.00092 2.08444 A4 1.60553 0.00021 0.00000 0.01127 0.01098 1.61652 A5 1.88919 -0.00012 0.00000 0.00108 0.00035 1.88954 A6 1.87207 -0.00052 0.00000 -0.01153 -0.01156 1.86051 A7 1.66754 0.00001 0.00000 -0.02743 -0.02713 1.64040 A8 2.20866 0.00013 0.00000 0.01058 0.01089 2.21955 A9 1.88089 0.00010 0.00000 0.00181 0.00122 1.88211 A10 1.87493 -0.00029 0.00000 -0.00516 -0.00501 1.86992 A11 2.09391 -0.00012 0.00000 -0.00210 -0.00208 2.09183 A12 1.53839 0.00028 0.00000 0.00424 0.00400 1.54239 A13 1.73189 -0.00027 0.00000 -0.02349 -0.02348 1.70841 A14 1.86742 -0.00078 0.00000 -0.01025 -0.01198 1.85544 A15 2.12552 0.00052 0.00000 0.00803 0.01069 2.13621 A16 2.28964 0.00026 0.00000 0.00321 0.00188 2.29152 A17 1.86273 -0.00059 0.00000 -0.01048 -0.01229 1.85044 A18 2.13486 0.00043 0.00000 0.00787 0.01087 2.14573 A19 2.28517 0.00016 0.00000 0.00371 0.00180 2.28697 A20 1.25029 -0.00048 0.00000 -0.06262 -0.06192 1.18837 A21 1.05751 -0.00038 0.00000 -0.07282 -0.07156 0.98595 A22 1.65111 0.00022 0.00000 0.00040 0.00051 1.65161 A23 1.71496 -0.00010 0.00000 0.00360 0.00333 1.71829 A24 1.69740 0.00008 0.00000 0.01918 0.01938 1.71678 A25 2.09730 0.00019 0.00000 -0.00243 -0.00232 2.09498 A26 2.08748 -0.00030 0.00000 -0.00643 -0.00682 2.08066 A27 2.02844 0.00003 0.00000 -0.00023 -0.00026 2.02818 A28 2.07782 -0.00031 0.00000 -0.00458 -0.00473 2.07309 A29 2.09541 0.00050 0.00000 0.00900 0.00907 2.10448 A30 2.08336 -0.00013 0.00000 -0.00410 -0.00407 2.07929 A31 2.07928 0.00003 0.00000 -0.00491 -0.00510 2.07418 A32 2.08300 -0.00001 0.00000 0.00046 0.00049 2.08349 A33 2.09081 0.00006 0.00000 0.00353 0.00363 2.09444 A34 1.63120 0.00066 0.00000 -0.00167 -0.00156 1.62964 A35 1.70695 -0.00018 0.00000 0.00390 0.00360 1.71055 A36 1.72785 -0.00021 0.00000 0.01471 0.01486 1.74271 A37 2.09805 -0.00030 0.00000 -0.01032 -0.01012 2.08793 A38 2.09253 0.00005 0.00000 0.00164 0.00124 2.09377 A39 2.02200 0.00014 0.00000 0.00194 0.00198 2.02398 A40 1.92930 0.00007 0.00000 0.01592 0.01737 1.94667 A41 1.85113 0.00037 0.00000 0.00451 0.00408 1.85521 A42 1.96311 -0.00005 0.00000 -0.00039 -0.00034 1.96277 A43 1.85510 0.00010 0.00000 0.00714 0.00743 1.86253 A44 1.96318 0.00004 0.00000 -0.01681 -0.01888 1.94429 A45 1.89490 -0.00051 0.00000 -0.00925 -0.00870 1.88620 A46 2.20691 0.00009 0.00000 -0.03224 -0.03252 2.17439 A47 1.96566 0.00059 0.00000 0.00502 0.00552 1.97119 A48 1.94554 -0.00010 0.00000 0.01595 0.01704 1.96258 A49 1.84828 0.00012 0.00000 0.00808 0.00755 1.85583 A50 1.95334 -0.00031 0.00000 -0.02949 -0.03172 1.92163 A51 1.89337 -0.00059 0.00000 -0.00961 -0.00910 1.88427 A52 1.84993 0.00028 0.00000 0.01192 0.01223 1.86215 A53 2.11951 0.00031 0.00000 -0.02722 -0.02701 2.09250 D1 -0.04303 -0.00022 0.00000 -0.11990 -0.12004 -0.16307 D2 3.13185 -0.00035 0.00000 -0.14762 -0.14806 2.98379 D3 0.07028 0.00016 0.00000 0.11706 0.11731 0.18760 D4 -3.09945 0.00025 0.00000 0.15371 0.15418 -2.94527 D5 0.03172 -0.00010 0.00000 -0.00216 -0.00215 0.02958 D6 2.70100 0.00009 0.00000 0.01951 0.01966 2.72066 D7 -1.73061 -0.00030 0.00000 -0.00848 -0.00841 -1.73902 D8 -2.62315 -0.00032 0.00000 -0.02576 -0.02581 -2.64897 D9 0.04612 -0.00013 0.00000 -0.00410 -0.00400 0.04211 D10 1.89769 -0.00051 0.00000 -0.03208 -0.03207 1.86562 D11 1.87877 -0.00007 0.00000 0.00925 0.00896 1.88772 D12 -1.73515 0.00011 0.00000 0.03091 0.03077 -1.70438 D13 0.11643 -0.00027 0.00000 0.00293 0.00270 0.11913 D14 -2.76568 -0.00030 0.00000 -0.09310 -0.09273 -2.85842 D15 0.40738 -0.00040 0.00000 -0.13415 -0.13392 0.27346 D16 -0.07238 0.00005 0.00000 -0.06739 -0.06707 -0.13945 D17 3.10069 -0.00006 0.00000 -0.10844 -0.10825 2.99244 D18 1.85161 -0.00053 0.00000 -0.09018 -0.08971 1.76190 D19 -1.25851 -0.00064 0.00000 -0.13123 -0.13089 -1.38940 D20 1.14166 0.00000 0.00000 -0.00251 -0.00236 1.13930 D21 -0.97257 0.00021 0.00000 0.00775 0.00774 -0.96483 D22 -3.02961 0.00016 0.00000 0.00124 0.00108 -3.02853 D23 -1.11076 -0.00032 0.00000 -0.01624 -0.01620 -1.12696 D24 3.05820 -0.00011 0.00000 -0.00598 -0.00611 3.05209 D25 1.00116 -0.00015 0.00000 -0.01249 -0.01277 0.98839 D26 -3.04928 -0.00007 0.00000 -0.00466 -0.00453 -3.05381 D27 1.11967 0.00013 0.00000 0.00561 0.00557 1.12524 D28 -0.93737 0.00009 0.00000 -0.00090 -0.00109 -0.93845 D29 -0.00398 0.00021 0.00000 0.07474 0.07422 0.07024 D30 3.10001 0.00035 0.00000 0.10613 0.10590 -3.07727 D31 2.70205 0.00045 0.00000 0.09868 0.09821 2.80026 D32 -0.47714 0.00060 0.00000 0.13008 0.12989 -0.34725 D33 -1.95449 0.00061 0.00000 0.08946 0.08880 -1.86569 D34 1.14950 0.00075 0.00000 0.12085 0.12048 1.26998 D35 0.90499 -0.00015 0.00000 -0.00129 -0.00114 0.90385 D36 3.02393 0.00007 0.00000 -0.00304 -0.00279 3.02114 D37 -1.20081 0.00009 0.00000 0.00196 0.00236 -1.19845 D38 -1.32727 -0.00034 0.00000 -0.01311 -0.01322 -1.34049 D39 0.79167 -0.00011 0.00000 -0.01487 -0.01487 0.77680 D40 2.85012 -0.00009 0.00000 -0.00986 -0.00972 2.84039 D41 2.86021 -0.00024 0.00000 -0.01037 -0.01052 2.84969 D42 -1.30403 -0.00002 0.00000 -0.01212 -0.01218 -1.31621 D43 0.75441 0.00000 0.00000 -0.00712 -0.00702 0.74739 D44 1.56474 -0.00065 0.00000 -0.06655 -0.06592 1.49882 D45 -1.53455 -0.00079 0.00000 -0.10153 -0.10150 -1.63605 D46 -1.38211 0.00051 0.00000 0.06920 0.06969 -1.31242 D47 1.72381 0.00061 0.00000 0.11544 0.11648 1.84030 D48 0.73879 0.00030 0.00000 0.01577 0.01287 0.75166 D49 -1.08661 -0.00011 0.00000 -0.01395 -0.01015 -1.09676 D50 -1.16298 -0.00028 0.00000 -0.00925 -0.00910 -1.17208 D51 1.73141 -0.00002 0.00000 -0.00841 -0.00849 1.72292 D52 -2.94891 -0.00034 0.00000 -0.01321 -0.01283 -2.96175 D53 -0.05453 -0.00008 0.00000 -0.01237 -0.01222 -0.06675 D54 0.60043 -0.00012 0.00000 0.01212 0.01242 0.61285 D55 -2.78837 0.00014 0.00000 0.01296 0.01303 -2.77534 D56 -1.08822 0.00035 0.00000 0.00704 0.00838 -1.07984 D57 -3.09199 0.00001 0.00000 -0.01161 -0.01146 -3.10346 D58 1.12228 0.00042 0.00000 -0.00298 -0.00326 1.11902 D59 -2.82511 0.00012 0.00000 -0.00344 -0.00215 -2.82726 D60 1.45430 -0.00023 0.00000 -0.02210 -0.02199 1.43231 D61 -0.61461 0.00018 0.00000 -0.01347 -0.01379 -0.62840 D62 0.70863 0.00029 0.00000 0.02135 0.02256 0.73118 D63 -1.29515 -0.00006 0.00000 0.00269 0.00272 -1.29243 D64 2.91913 0.00036 0.00000 0.01132 0.01092 2.93004 D65 0.02705 0.00005 0.00000 -0.00440 -0.00446 0.02259 D66 2.90710 0.00037 0.00000 -0.00779 -0.00801 2.89909 D67 -2.86907 -0.00030 0.00000 -0.00712 -0.00695 -2.87602 D68 0.01099 0.00002 0.00000 -0.01050 -0.01050 0.00049 D69 1.18669 0.00021 0.00000 0.01329 0.01317 1.19987 D70 2.95127 0.00034 0.00000 0.01503 0.01468 2.96594 D71 -0.60132 0.00005 0.00000 -0.00320 -0.00351 -0.60483 D72 -1.69217 -0.00010 0.00000 0.01717 0.01724 -1.67493 D73 0.07240 0.00003 0.00000 0.01890 0.01874 0.09114 D74 2.80300 -0.00026 0.00000 0.00067 0.00055 2.80355 D75 -1.21838 -0.00043 0.00000 -0.00229 -0.00193 -1.22030 D76 0.99403 -0.00046 0.00000 -0.02503 -0.02646 0.96757 D77 2.99813 -0.00011 0.00000 0.00155 0.00132 2.99945 D78 0.51467 0.00023 0.00000 0.00510 0.00564 0.52031 D79 2.72707 0.00020 0.00000 -0.01764 -0.01889 2.70818 D80 -1.55201 0.00055 0.00000 0.00894 0.00888 -1.54312 D81 -3.02068 -0.00015 0.00000 -0.01517 -0.01466 -3.03534 D82 -0.80828 -0.00018 0.00000 -0.03791 -0.03919 -0.84747 D83 1.19583 0.00017 0.00000 -0.01133 -0.01141 1.18442 D84 0.57957 -0.00053 0.00000 -0.02388 -0.02369 0.55587 D85 2.58084 -0.00001 0.00000 -0.00681 -0.00583 2.57501 D86 -1.63090 -0.00055 0.00000 -0.02298 -0.02222 -1.65313 D87 0.06750 0.00006 0.00000 0.00740 0.00732 0.07482 D88 -2.14073 -0.00002 0.00000 0.00584 0.00572 -2.13501 D89 2.10754 0.00018 0.00000 0.01417 0.01402 2.12157 D90 2.25970 0.00014 0.00000 0.01502 0.01525 2.27496 D91 0.05147 0.00006 0.00000 0.01346 0.01366 0.06513 D92 -1.98343 0.00026 0.00000 0.02179 0.02196 -1.96147 D93 -1.97552 -0.00004 0.00000 0.00796 0.00801 -1.96752 D94 2.09943 -0.00013 0.00000 0.00640 0.00641 2.10584 D95 0.06452 0.00008 0.00000 0.01473 0.01471 0.07923 D96 -0.26178 0.00023 0.00000 0.02862 0.02835 -0.23343 D97 1.95733 0.00069 0.00000 0.02462 0.02389 1.98122 D98 -2.26487 -0.00003 0.00000 0.00439 0.00334 -2.26153 Item Value Threshold Converged? Maximum Force 0.002532 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.193137 0.001800 NO RMS Displacement 0.027712 0.001200 NO Predicted change in Energy=-1.909614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.869798 0.180020 0.458422 2 6 0 0.284860 0.702215 -1.121427 3 1 0 -0.087887 1.289390 -1.925774 4 6 0 0.371346 -0.674172 -1.071015 5 1 0 0.103327 -1.362918 -1.834986 6 6 0 1.431449 -1.026544 -0.100222 7 6 0 1.323976 1.265037 -0.230964 8 8 0 1.886600 -2.080422 0.218991 9 8 0 1.695063 2.386219 -0.072773 10 6 0 -1.422756 -1.418779 0.139234 11 6 0 -2.348476 -0.726793 -0.598043 12 6 0 -2.350658 0.665770 -0.536121 13 6 0 -1.417251 1.290239 0.232762 14 1 0 -1.291251 -2.473195 -0.016116 15 1 0 -2.904040 -1.216297 -1.375418 16 1 0 -2.906840 1.224363 -1.264731 17 1 0 -1.300604 2.355694 0.165642 18 6 0 -1.009384 -0.885143 1.497618 19 1 0 -0.079832 -1.322978 1.829334 20 1 0 -1.773309 -1.207955 2.196777 21 6 0 -0.949863 0.649117 1.531924 22 1 0 0.035881 0.975132 1.820283 23 1 0 -1.629702 0.992918 2.303399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.297964 0.000000 3 H 3.278356 1.063338 0.000000 4 C 2.305250 1.380022 2.190224 0.000000 5 H 3.280365 2.192464 2.660741 1.062947 0.000000 6 C 1.400010 2.312171 3.317314 1.480008 2.210535 7 C 1.396580 1.479681 2.205976 2.318128 3.311951 8 O 2.273149 3.479275 4.455810 2.436729 2.813129 9 O 2.275964 2.433972 2.795632 3.480619 4.437911 10 C 3.674092 3.000639 3.657911 2.288656 2.495915 11 C 4.442101 3.041456 3.307283 2.761142 2.818869 12 C 4.363177 2.699976 2.727668 3.080724 3.438701 13 C 3.476808 2.253172 2.535052 2.959362 3.691474 14 H 4.154150 3.713364 4.387701 2.667120 2.546733 15 H 5.301151 3.730186 3.809472 3.333874 3.045810 16 H 5.184223 3.237302 2.896153 3.793213 4.010027 17 H 3.856258 2.627592 2.642292 3.674891 4.449900 18 C 3.241017 3.324782 4.159010 2.923834 3.545793 19 H 2.817705 3.597416 4.574425 3.006083 3.669112 20 H 4.268557 4.346871 5.106153 3.944988 4.449818 21 C 3.053350 2.927052 3.620584 3.204993 4.061228 22 H 2.418702 2.964816 3.761253 3.345497 4.339587 23 H 4.038718 3.934399 4.511208 4.262635 5.067503 6 7 8 9 10 6 C 0.000000 7 C 2.297822 0.000000 8 O 1.191519 3.422148 0.000000 9 O 3.423039 1.191545 4.480256 0.000000 10 C 2.890964 3.858037 3.375791 4.923794 0.000000 11 C 3.824331 4.193929 4.520589 5.130006 1.370905 12 C 4.166326 3.735663 5.105499 4.420690 2.379590 13 C 3.686930 2.780289 4.719849 3.313763 2.710637 14 H 3.084310 4.567270 3.210651 5.703963 1.073881 15 H 4.523118 5.034175 5.122410 5.985546 2.128232 16 H 5.024282 4.355472 6.008336 4.893688 3.340632 17 H 4.355953 2.869713 5.462622 3.005294 3.776542 18 C 2.920746 3.613287 3.383830 4.525702 1.516856 19 H 2.468811 3.593512 2.652127 4.530608 2.160801 20 H 3.947098 4.647880 4.250619 5.486214 2.097812 21 C 3.338021 2.942359 4.149662 3.547986 2.537599 22 H 3.105263 2.439437 3.914806 2.885778 3.268693 23 H 4.384777 3.901444 5.114153 4.317585 3.246956 11 12 13 14 15 11 C 0.000000 12 C 1.393940 0.000000 13 C 2.371884 1.361026 0.000000 14 H 2.122802 3.353483 3.773758 0.000000 15 H 1.073582 2.133735 3.328589 2.455318 0.000000 16 H 2.136177 1.073423 2.113220 4.223873 2.443171 17 H 3.344096 2.109723 1.073922 4.832318 4.207731 18 C 2.491995 2.887982 2.549216 2.211956 3.457415 19 H 3.375551 3.834990 3.341652 2.489220 4.272934 20 H 2.893675 3.363467 3.197672 2.594244 3.746892 21 C 2.895860 2.497862 1.522271 3.501686 3.968780 22 H 3.798685 3.368073 2.175111 4.126088 4.863949 23 H 3.448538 2.947826 2.102635 4.184333 4.476412 16 17 18 19 20 16 H 0.000000 17 H 2.430200 0.000000 18 C 3.959915 3.515963 0.000000 19 H 4.904504 4.217913 1.079724 0.000000 20 H 4.379852 4.128990 1.084717 1.736695 0.000000 21 C 3.461495 2.214080 1.535798 2.175906 2.137478 22 H 4.270718 2.535741 2.158081 2.301039 2.860207 23 H 3.796867 2.556456 2.135695 2.826697 2.208130 21 22 23 21 C 0.000000 22 H 1.077556 0.000000 23 H 1.084230 1.734325 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.914766 0.119898 0.440186 2 6 0 -0.444867 -0.726030 -1.110439 3 1 0 -0.167136 -1.419732 -1.866966 4 6 0 -0.358390 0.649732 -1.175719 5 1 0 -0.025002 1.233939 -1.998770 6 6 0 -1.343197 1.211521 -0.224418 7 6 0 -1.524508 -1.078283 -0.161890 8 8 0 -1.656145 2.336995 0.010294 9 8 0 -2.028223 -2.126969 0.095617 10 6 0 1.542490 1.259856 -0.056634 11 6 0 2.357310 0.398478 -0.744730 12 6 0 2.187855 -0.973407 -0.565050 13 6 0 1.202533 -1.409930 0.266201 14 1 0 1.539420 2.306016 -0.299039 15 1 0 2.950850 0.748420 -1.568033 16 1 0 2.652891 -1.655694 -1.250954 17 1 0 0.952806 -2.454115 0.291156 18 6 0 1.098267 0.896284 1.347408 19 1 0 0.238456 1.473455 1.653025 20 1 0 1.912724 1.176922 2.006583 21 6 0 0.849339 -0.610199 1.512393 22 1 0 -0.162178 -0.784687 1.840286 23 1 0 1.499244 -0.972046 2.301218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2028474 0.8977610 0.6865426 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4213864322 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003110 -0.004163 -0.000098 Ang= 0.60 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602188416 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.005491218 0.000157752 0.001207250 2 6 0.000093781 -0.007317664 0.001043382 3 1 -0.000123623 -0.000799823 -0.000467470 4 6 -0.001767137 0.007065057 0.000063918 5 1 -0.000137464 0.000757590 -0.000730180 6 6 -0.000782958 0.002779027 -0.001260220 7 6 0.001015663 -0.002983811 -0.002632236 8 8 -0.000840942 0.001731916 0.001213041 9 8 -0.001271328 -0.001968536 0.002649186 10 6 -0.003731946 -0.001972846 -0.001214585 11 6 0.001511984 -0.006078195 0.000202059 12 6 -0.004427584 -0.000560993 -0.005287762 13 6 0.003705180 0.007733862 0.006562906 14 1 -0.000131486 0.000039432 -0.000200053 15 1 0.000680799 -0.000768198 0.000521566 16 1 -0.000626490 0.000005669 0.000639668 17 1 0.000910217 0.000236125 0.000366685 18 6 -0.000462911 -0.008405259 -0.000860429 19 1 -0.000581186 -0.001416693 -0.000613765 20 1 0.000333337 -0.002768467 -0.000557584 21 6 0.001610850 0.008508712 0.000913640 22 1 -0.000766716 0.003308360 -0.000779318 23 1 0.000298740 0.002716982 -0.000779697 ------------------------------------------------------------------- Cartesian Forces: Max 0.008508712 RMS 0.002925448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012332466 RMS 0.001605199 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 18 19 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 --- -0.07279 -0.00562 0.00580 0.00690 0.01058 Eigenvalues --- 0.01172 0.01275 0.01478 0.02009 0.02345 Eigenvalues --- 0.02581 0.02681 0.02903 0.03176 0.03456 Eigenvalues --- 0.03607 0.03816 0.04665 0.04876 0.05252 Eigenvalues --- 0.05530 0.06464 0.06885 0.06952 0.07092 Eigenvalues --- 0.07430 0.08135 0.08857 0.09333 0.10032 Eigenvalues --- 0.10241 0.10817 0.11806 0.14205 0.15394 Eigenvalues --- 0.15556 0.16003 0.18105 0.18774 0.19325 Eigenvalues --- 0.21349 0.23548 0.25172 0.27962 0.28160 Eigenvalues --- 0.29741 0.30389 0.31653 0.32972 0.34249 Eigenvalues --- 0.35825 0.35827 0.35884 0.35887 0.36022 Eigenvalues --- 0.36038 0.37060 0.37071 0.40542 0.53870 Eigenvalues --- 0.56893 1.00159 1.032571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.53182 0.50773 0.21536 0.15050 -0.15002 D71 D54 D78 D6 D80 1 0.14864 -0.13484 -0.13348 0.12896 -0.12831 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05393 0.01274 0.00305 -0.07279 2 R2 0.05135 0.00988 0.00162 -0.00562 3 R3 0.00377 -0.00459 0.00033 0.00580 4 R4 0.02403 -0.10405 -0.00047 0.00690 5 R5 0.00442 -0.00504 -0.00039 0.01058 6 R6 -0.35531 0.50773 0.00172 0.01172 7 R7 0.00386 -0.00519 -0.00306 0.01275 8 R8 0.00599 -0.00320 0.00100 0.01478 9 R9 -0.38775 0.53182 0.00138 0.02009 10 R10 0.00213 -0.00230 0.00050 0.02345 11 R11 0.01008 -0.00336 0.00015 0.02581 12 R12 0.29974 0.02496 0.00000 0.02681 13 R13 0.21717 0.11870 0.00037 0.02903 14 R14 0.04842 -0.09414 -0.00087 0.03176 15 R15 0.00127 -0.00291 0.00037 0.03456 16 R16 0.00571 -0.00351 -0.00021 0.03607 17 R17 -0.23182 0.21536 0.00039 0.03816 18 R18 -0.00050 0.00373 0.00009 0.04665 19 R19 0.04948 -0.10508 -0.00007 0.04876 20 R20 -0.00046 0.00349 -0.00033 0.05252 21 R21 0.00126 -0.00428 -0.00035 0.05530 22 R22 0.01085 0.00073 0.00023 0.06464 23 R23 -0.00129 -0.00057 -0.00173 0.06885 24 R24 -0.00071 0.00235 0.00094 0.06952 25 R25 -0.16832 0.03205 0.00009 0.07092 26 R26 -0.00257 0.00093 -0.00021 0.07430 27 R27 -0.00061 0.00205 0.00057 0.08135 28 A1 0.03216 -0.02322 -0.00134 0.08857 29 A2 0.02602 0.04013 -0.00067 0.09333 30 A3 -0.10535 -0.00413 -0.00146 0.10032 31 A4 -0.00371 -0.08352 0.00185 0.10241 32 A5 0.02417 0.01787 -0.00330 0.10817 33 A6 0.04377 -0.00540 -0.00032 0.11806 34 A7 0.07446 -0.02583 -0.00062 0.14205 35 A8 0.02472 0.03164 0.00060 0.15394 36 A9 0.01650 0.01587 -0.00233 0.15556 37 A10 0.00756 -0.00071 0.00630 0.16003 38 A11 -0.09613 0.00541 -0.00036 0.18105 39 A12 0.02320 -0.08402 0.00068 0.18774 40 A13 0.08631 -0.02949 -0.00124 0.19325 41 A14 -0.04738 -0.00255 0.00677 0.21349 42 A15 0.04540 -0.01151 -0.00035 0.23548 43 A16 0.00160 0.01398 -0.00354 0.25172 44 A17 -0.05209 -0.00194 0.00151 0.27962 45 A18 0.04954 -0.01032 0.00676 0.28160 46 A19 0.00320 0.01220 0.00045 0.29741 47 A20 -0.08597 0.05220 -0.00586 0.30389 48 A21 -0.03798 0.01090 0.01436 0.31653 49 A22 0.02639 -0.05635 -0.00185 0.32972 50 A23 0.02895 -0.00631 -0.00096 0.34249 51 A24 0.02784 -0.07224 0.00009 0.35825 52 A25 0.04879 0.01841 0.00053 0.35827 53 A26 -0.11708 0.03315 0.00036 0.35884 54 A27 0.03267 0.00534 0.00012 0.35887 55 A28 0.04376 0.01013 -0.00040 0.36022 56 A29 -0.01631 0.00004 -0.00012 0.36038 57 A30 -0.02308 -0.01307 -0.00008 0.37060 58 A31 0.04272 0.01668 0.00029 0.37071 59 A32 -0.02198 -0.01316 -0.00118 0.40542 60 A33 -0.01566 -0.00349 -0.00187 0.53870 61 A34 0.01571 -0.05226 -0.00013 0.56893 62 A35 0.05670 -0.01735 -0.00022 1.00159 63 A36 0.01396 -0.07039 -0.00090 1.03257 64 A37 0.05281 0.01032 0.000001000.00000 65 A38 -0.12350 0.03259 0.000001000.00000 66 A39 0.03478 0.01544 0.000001000.00000 67 A40 0.00176 -0.00331 0.000001000.00000 68 A41 0.00199 -0.02273 0.000001000.00000 69 A42 0.02860 0.02956 0.000001000.00000 70 A43 0.00025 0.00011 0.000001000.00000 71 A44 -0.03512 -0.00231 0.000001000.00000 72 A45 0.00303 -0.00402 0.000001000.00000 73 A46 -0.06284 0.05865 0.000001000.00000 74 A47 0.03691 0.02651 0.000001000.00000 75 A48 0.00280 -0.00619 0.000001000.00000 76 A49 -0.00515 -0.01560 0.000001000.00000 77 A50 -0.04377 0.00324 0.000001000.00000 78 A51 0.00333 -0.00824 0.000001000.00000 79 A52 0.00610 -0.00234 0.000001000.00000 80 A53 -0.07721 0.05489 0.000001000.00000 81 D1 -0.13644 0.03549 0.000001000.00000 82 D2 -0.06814 0.04824 0.000001000.00000 83 D3 0.13131 -0.03185 0.000001000.00000 84 D4 0.06129 -0.02527 0.000001000.00000 85 D5 -0.00523 0.00357 0.000001000.00000 86 D6 -0.16094 0.12896 0.000001000.00000 87 D7 -0.05413 0.10188 0.000001000.00000 88 D8 0.15032 -0.11766 0.000001000.00000 89 D9 -0.00539 0.00774 0.000001000.00000 90 D10 0.10142 -0.01934 0.000001000.00000 91 D11 0.04170 -0.09327 0.000001000.00000 92 D12 -0.11401 0.03213 0.000001000.00000 93 D13 -0.00720 0.00505 0.000001000.00000 94 D14 0.03257 -0.11254 0.000001000.00000 95 D15 0.11076 -0.12002 0.000001000.00000 96 D16 -0.07204 0.01125 0.000001000.00000 97 D17 0.00615 0.00377 0.000001000.00000 98 D18 0.00705 -0.00080 0.000001000.00000 99 D19 0.08524 -0.00828 0.000001000.00000 100 D20 0.11652 -0.01374 0.000001000.00000 101 D21 0.05090 -0.01130 0.000001000.00000 102 D22 -0.00447 -0.00491 0.000001000.00000 103 D23 0.07630 -0.02012 0.000001000.00000 104 D24 0.01067 -0.01768 0.000001000.00000 105 D25 -0.04469 -0.01129 0.000001000.00000 106 D26 0.01696 -0.02918 0.000001000.00000 107 D27 -0.04866 -0.02673 0.000001000.00000 108 D28 -0.10403 -0.02034 0.000001000.00000 109 D29 0.08353 -0.02395 0.000001000.00000 110 D30 0.00694 -0.03840 0.000001000.00000 111 D31 -0.02472 0.09833 0.000001000.00000 112 D32 -0.10131 0.08388 0.000001000.00000 113 D33 0.03655 -0.01577 0.000001000.00000 114 D34 -0.04004 -0.03022 0.000001000.00000 115 D35 -0.04609 -0.00375 0.000001000.00000 116 D36 0.01530 0.00142 0.000001000.00000 117 D37 0.06334 -0.01247 0.000001000.00000 118 D38 -0.08268 -0.00613 0.000001000.00000 119 D39 -0.02129 -0.00096 0.000001000.00000 120 D40 0.02675 -0.01485 0.000001000.00000 121 D41 0.00709 0.00183 0.000001000.00000 122 D42 0.06849 0.00700 0.000001000.00000 123 D43 0.11652 -0.00688 0.000001000.00000 124 D44 -0.04223 0.00599 0.000001000.00000 125 D45 0.04511 0.02237 0.000001000.00000 126 D46 -0.00089 -0.00137 0.000001000.00000 127 D47 -0.08991 0.00712 0.000001000.00000 128 D48 0.09593 -0.01049 0.000001000.00000 129 D49 -0.03104 -0.04446 0.000001000.00000 130 D50 0.04203 -0.02430 0.000001000.00000 131 D51 0.05902 -0.03948 0.000001000.00000 132 D52 -0.01840 0.01361 0.000001000.00000 133 D53 -0.00141 -0.00157 0.000001000.00000 134 D54 0.06605 -0.13484 0.000001000.00000 135 D55 0.08304 -0.15002 0.000001000.00000 136 D56 -0.00860 0.00565 0.000001000.00000 137 D57 -0.01096 0.02044 0.000001000.00000 138 D58 -0.03166 0.02321 0.000001000.00000 139 D59 -0.02691 0.10639 0.000001000.00000 140 D60 -0.02928 0.12118 0.000001000.00000 141 D61 -0.04998 0.12395 0.000001000.00000 142 D62 0.04861 -0.03935 0.000001000.00000 143 D63 0.04625 -0.02456 0.000001000.00000 144 D64 0.02554 -0.02180 0.000001000.00000 145 D65 0.00002 -0.00650 0.000001000.00000 146 D66 0.01887 -0.00688 0.000001000.00000 147 D67 -0.01751 0.00664 0.000001000.00000 148 D68 0.00134 0.00625 0.000001000.00000 149 D69 -0.06826 0.04094 0.000001000.00000 150 D70 0.01610 -0.00837 0.000001000.00000 151 D71 -0.06969 0.14864 0.000001000.00000 152 D72 -0.08633 0.04280 0.000001000.00000 153 D73 -0.00197 -0.00651 0.000001000.00000 154 D74 -0.08776 0.15050 0.000001000.00000 155 D75 0.06949 -0.03716 0.000001000.00000 156 D76 0.04233 -0.01641 0.000001000.00000 157 D77 0.04805 -0.03199 0.000001000.00000 158 D78 0.06274 -0.13348 0.000001000.00000 159 D79 0.03558 -0.11273 0.000001000.00000 160 D80 0.04130 -0.12831 0.000001000.00000 161 D81 -0.01389 0.01657 0.000001000.00000 162 D82 -0.04105 0.03732 0.000001000.00000 163 D83 -0.03532 0.02174 0.000001000.00000 164 D84 -0.10744 0.08390 0.000001000.00000 165 D85 -0.10400 0.05506 0.000001000.00000 166 D86 -0.11936 0.04902 0.000001000.00000 167 D87 -0.00584 0.00507 0.000001000.00000 168 D88 -0.00303 -0.00970 0.000001000.00000 169 D89 0.01146 -0.00400 0.000001000.00000 170 D90 -0.00899 0.02203 0.000001000.00000 171 D91 -0.00617 0.00726 0.000001000.00000 172 D92 0.00831 0.01296 0.000001000.00000 173 D93 -0.02670 0.01842 0.000001000.00000 174 D94 -0.02388 0.00365 0.000001000.00000 175 D95 -0.00940 0.00935 0.000001000.00000 176 D96 0.02295 -0.04313 0.000001000.00000 177 D97 0.03943 -0.01015 0.000001000.00000 178 D98 0.02396 -0.01954 0.000001000.00000 RFO step: Lambda0=1.277503018D-04 Lambda=-6.31683831D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.02866658 RMS(Int)= 0.00148155 Iteration 2 RMS(Cart)= 0.00145173 RMS(Int)= 0.00024936 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00024936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64564 -0.00064 0.00000 0.00034 -0.00014 2.64549 R2 2.63915 -0.00058 0.00000 0.00291 0.00244 2.64159 R3 2.00942 -0.00004 0.00000 0.00100 0.00100 2.01042 R4 2.60786 -0.00637 0.00000 -0.02054 -0.02004 2.58782 R5 2.79619 0.00115 0.00000 0.00298 0.00331 2.79950 R6 4.25788 0.00149 0.00000 0.02211 0.02233 4.28020 R7 2.00868 0.00007 0.00000 0.00142 0.00142 2.01010 R8 2.79681 0.00071 0.00000 0.00713 0.00729 2.80410 R9 4.32493 0.00170 0.00000 -0.02350 -0.02338 4.30155 R10 2.25164 -0.00080 0.00000 -0.00066 -0.00094 2.25070 R11 2.25169 -0.00023 0.00000 -0.00022 -0.00020 2.25149 R12 5.01179 -0.00053 0.00000 0.15688 0.15704 5.16883 R13 5.45333 -0.00154 0.00000 0.22220 0.22200 5.67533 R14 2.59064 -0.00258 0.00000 -0.00561 -0.00576 2.58487 R15 2.02934 -0.00003 0.00000 0.00036 0.00036 2.02970 R16 2.86644 0.00052 0.00000 0.00255 0.00246 2.86890 R17 2.63417 0.00519 0.00000 0.00160 0.00143 2.63560 R18 2.02878 -0.00038 0.00000 -0.00154 -0.00154 2.02724 R19 2.57197 0.00859 0.00000 0.03062 0.03061 2.60257 R20 2.02848 -0.00011 0.00000 -0.00080 -0.00080 2.02767 R21 2.02942 0.00031 0.00000 0.00134 0.00134 2.03076 R22 2.87668 -0.00150 0.00000 -0.00457 -0.00456 2.87212 R23 2.04038 -0.00026 0.00000 -0.00211 -0.00196 2.03842 R24 2.04982 0.00023 0.00000 0.00079 0.00079 2.05060 R25 2.90224 0.01233 0.00000 0.05999 0.06024 2.96248 R26 2.03629 -0.00042 0.00000 -0.00155 -0.00185 2.03443 R27 2.04890 0.00012 0.00000 0.00027 0.00027 2.04917 A1 1.92860 -0.00427 0.00000 -0.01473 -0.01473 1.91387 A2 2.21473 -0.00085 0.00000 -0.01667 -0.01693 2.19780 A3 2.08444 0.00048 0.00000 -0.00605 -0.00698 2.07746 A4 1.61652 -0.00045 0.00000 0.00964 0.00972 1.62624 A5 1.88954 0.00010 0.00000 0.00038 0.00017 1.88970 A6 1.86051 0.00150 0.00000 -0.00110 -0.00128 1.85923 A7 1.64040 -0.00036 0.00000 0.04406 0.04421 1.68461 A8 2.21955 -0.00013 0.00000 -0.02047 -0.02084 2.19872 A9 1.88211 -0.00072 0.00000 -0.00157 -0.00202 1.88009 A10 1.86992 0.00183 0.00000 0.01547 0.01551 1.88543 A11 2.09183 0.00055 0.00000 -0.00205 -0.00294 2.08889 A12 1.54239 -0.00131 0.00000 0.01170 0.01188 1.55426 A13 1.70841 0.00034 0.00000 0.02811 0.02807 1.73648 A14 1.85544 0.00279 0.00000 0.00687 0.00723 1.86268 A15 2.13621 -0.00216 0.00000 -0.00342 -0.00407 2.13214 A16 2.29152 -0.00063 0.00000 -0.00335 -0.00324 2.28828 A17 1.85044 0.00210 0.00000 0.00577 0.00584 1.85628 A18 2.14573 -0.00202 0.00000 -0.00480 -0.00541 2.14032 A19 2.28697 -0.00007 0.00000 -0.00125 -0.00118 2.28579 A20 1.18837 0.00107 0.00000 -0.00080 -0.00095 1.18742 A21 0.98595 0.00128 0.00000 -0.03408 -0.03448 0.95147 A22 1.65161 -0.00048 0.00000 -0.00560 -0.00556 1.64606 A23 1.71829 0.00087 0.00000 0.02275 0.02282 1.74110 A24 1.71678 -0.00061 0.00000 0.00917 0.00911 1.72590 A25 2.09498 -0.00075 0.00000 -0.00428 -0.00445 2.09053 A26 2.08066 0.00098 0.00000 -0.00291 -0.00291 2.07775 A27 2.02818 -0.00013 0.00000 -0.00374 -0.00397 2.02421 A28 2.07309 0.00079 0.00000 0.00311 0.00305 2.07614 A29 2.10448 -0.00140 0.00000 -0.00124 -0.00162 2.10286 A30 2.07929 0.00049 0.00000 0.00733 0.00697 2.08626 A31 2.07418 -0.00060 0.00000 0.00803 0.00804 2.08222 A32 2.08349 0.00009 0.00000 0.00049 -0.00004 2.08346 A33 2.09444 0.00038 0.00000 0.00296 0.00241 2.09685 A34 1.62964 -0.00159 0.00000 -0.01247 -0.01241 1.61723 A35 1.71055 0.00089 0.00000 0.02238 0.02242 1.73297 A36 1.74271 0.00019 0.00000 -0.00407 -0.00420 1.73851 A37 2.08793 0.00109 0.00000 0.00169 0.00158 2.08951 A38 2.09377 -0.00026 0.00000 -0.00212 -0.00205 2.09172 A39 2.02398 -0.00059 0.00000 -0.00177 -0.00176 2.02222 A40 1.94667 0.00042 0.00000 0.00571 0.00538 1.95204 A41 1.85521 -0.00142 0.00000 -0.01274 -0.01252 1.84268 A42 1.96277 0.00012 0.00000 0.00141 0.00114 1.96392 A43 1.86253 -0.00033 0.00000 -0.00696 -0.00711 1.85542 A44 1.94429 -0.00099 0.00000 -0.00505 -0.00440 1.93990 A45 1.88620 0.00224 0.00000 0.01730 0.01719 1.90339 A46 2.17439 -0.00052 0.00000 -0.03259 -0.03243 2.14196 A47 1.97119 -0.00142 0.00000 -0.01009 -0.01012 1.96107 A48 1.96258 0.00031 0.00000 0.00227 0.00188 1.96445 A49 1.85583 -0.00094 0.00000 -0.00690 -0.00674 1.84910 A50 1.92163 0.00022 0.00000 0.00820 0.00867 1.93030 A51 1.88427 0.00248 0.00000 0.01587 0.01579 1.90006 A52 1.86215 -0.00052 0.00000 -0.00925 -0.00944 1.85271 A53 2.09250 -0.00018 0.00000 -0.00020 -0.00086 2.09164 D1 -0.16307 0.00016 0.00000 -0.00737 -0.00736 -0.17042 D2 2.98379 -0.00020 0.00000 -0.02520 -0.02530 2.95849 D3 0.18760 -0.00019 0.00000 0.01652 0.01652 0.20412 D4 -2.94527 -0.00033 0.00000 0.04631 0.04623 -2.89903 D5 0.02958 0.00018 0.00000 0.01993 0.01972 0.04929 D6 2.72066 -0.00038 0.00000 -0.03647 -0.03635 2.68431 D7 -1.73902 0.00046 0.00000 0.00089 0.00107 -1.73795 D8 -2.64897 0.00064 0.00000 0.07195 0.07168 -2.57729 D9 0.04211 0.00008 0.00000 0.01556 0.01561 0.05773 D10 1.86562 0.00092 0.00000 0.05291 0.05303 1.91866 D11 1.88772 0.00043 0.00000 0.02318 0.02278 1.91050 D12 -1.70438 -0.00014 0.00000 -0.03321 -0.03329 -1.73767 D13 0.11913 0.00071 0.00000 0.00415 0.00413 0.12326 D14 -2.85842 0.00048 0.00000 0.02979 0.02970 -2.82872 D15 0.27346 0.00063 0.00000 -0.00337 -0.00347 0.26999 D16 -0.13945 -0.00035 0.00000 -0.02117 -0.02137 -0.16081 D17 2.99244 -0.00020 0.00000 -0.05433 -0.05453 2.93790 D18 1.76190 0.00114 0.00000 -0.00585 -0.00581 1.75610 D19 -1.38940 0.00129 0.00000 -0.03901 -0.03897 -1.42837 D20 1.13930 0.00046 0.00000 -0.00414 -0.00449 1.13481 D21 -0.96483 -0.00048 0.00000 -0.00678 -0.00692 -0.97175 D22 -3.02853 -0.00016 0.00000 -0.01000 -0.01017 -3.03870 D23 -1.12696 0.00111 0.00000 0.01023 0.01019 -1.11678 D24 3.05209 0.00017 0.00000 0.00759 0.00775 3.05984 D25 0.98839 0.00049 0.00000 0.00437 0.00451 0.99290 D26 -3.05381 0.00086 0.00000 -0.00512 -0.00534 -3.05915 D27 1.12524 -0.00008 0.00000 -0.00777 -0.00777 1.11747 D28 -0.93845 0.00024 0.00000 -0.01099 -0.01102 -0.94947 D29 0.07024 0.00009 0.00000 -0.00468 -0.00476 0.06548 D30 -3.07727 0.00049 0.00000 0.01536 0.01540 -3.06187 D31 2.80026 -0.00060 0.00000 -0.06184 -0.06214 2.73812 D32 -0.34725 -0.00020 0.00000 -0.04180 -0.04198 -0.38923 D33 -1.86569 -0.00184 0.00000 -0.03221 -0.03248 -1.89817 D34 1.26998 -0.00144 0.00000 -0.01217 -0.01232 1.25767 D35 0.90385 0.00080 0.00000 0.00021 0.00017 0.90403 D36 3.02114 0.00008 0.00000 -0.00123 -0.00141 3.01973 D37 -1.19845 0.00000 0.00000 0.00277 0.00276 -1.19569 D38 -1.34049 0.00103 0.00000 0.01446 0.01451 -1.32598 D39 0.77680 0.00032 0.00000 0.01303 0.01293 0.78973 D40 2.84039 0.00024 0.00000 0.01702 0.01710 2.85749 D41 2.84969 0.00065 0.00000 0.01354 0.01381 2.86350 D42 -1.31621 -0.00007 0.00000 0.01211 0.01223 -1.30398 D43 0.74739 -0.00015 0.00000 0.01610 0.01639 0.76378 D44 1.49882 0.00174 0.00000 0.05393 0.05397 1.55279 D45 -1.63605 0.00127 0.00000 0.03112 0.03113 -1.60492 D46 -1.31242 -0.00119 0.00000 -0.05205 -0.05135 -1.36377 D47 1.84030 -0.00138 0.00000 -0.01413 -0.01361 1.82668 D48 0.75166 0.00005 0.00000 -0.01396 -0.01361 0.73805 D49 -1.09676 0.00057 0.00000 0.01927 0.01857 -1.07819 D50 -1.17208 0.00129 0.00000 -0.00558 -0.00560 -1.17767 D51 1.72292 0.00082 0.00000 0.03780 0.03781 1.76072 D52 -2.96175 0.00072 0.00000 -0.02797 -0.02803 -2.98978 D53 -0.06675 0.00025 0.00000 0.01541 0.01537 -0.05138 D54 0.61285 0.00049 0.00000 0.00120 0.00114 0.61400 D55 -2.77534 0.00002 0.00000 0.04458 0.04455 -2.73079 D56 -1.07984 -0.00066 0.00000 -0.02239 -0.02269 -1.10253 D57 -3.10346 0.00034 0.00000 -0.00964 -0.00973 -3.11319 D58 1.11902 -0.00156 0.00000 -0.02348 -0.02338 1.09564 D59 -2.82726 0.00002 0.00000 -0.02055 -0.02085 -2.84810 D60 1.43231 0.00103 0.00000 -0.00781 -0.00788 1.42443 D61 -0.62840 -0.00087 0.00000 -0.02165 -0.02153 -0.64993 D62 0.73118 -0.00003 0.00000 0.00767 0.00738 0.73856 D63 -1.29243 0.00098 0.00000 0.02042 0.02034 -1.27209 D64 2.93004 -0.00092 0.00000 0.00658 0.00669 2.93673 D65 0.02259 0.00007 0.00000 0.00984 0.00997 0.03256 D66 2.89909 -0.00039 0.00000 0.05826 0.05845 2.95755 D67 -2.87602 0.00081 0.00000 -0.03169 -0.03179 -2.90780 D68 0.00049 0.00035 0.00000 0.01673 0.01670 0.01718 D69 1.19987 -0.00139 0.00000 -0.01477 -0.01463 1.18524 D70 2.96594 -0.00110 0.00000 0.00418 0.00437 2.97031 D71 -0.60483 -0.00060 0.00000 -0.00201 -0.00186 -0.60669 D72 -1.67493 -0.00088 0.00000 -0.06312 -0.06312 -1.73806 D73 0.09114 -0.00059 0.00000 -0.04417 -0.04412 0.04702 D74 2.80355 -0.00009 0.00000 -0.05036 -0.05035 2.75320 D75 -1.22030 0.00166 0.00000 -0.00632 -0.00634 -1.22664 D76 0.96757 0.00106 0.00000 -0.00153 -0.00126 0.96630 D77 2.99945 0.00003 0.00000 -0.01566 -0.01569 2.98376 D78 0.52031 -0.00017 0.00000 -0.02421 -0.02415 0.49616 D79 2.70818 -0.00077 0.00000 -0.01942 -0.01908 2.68910 D80 -1.54312 -0.00181 0.00000 -0.03355 -0.03350 -1.57662 D81 -3.03534 0.00071 0.00000 -0.02936 -0.02935 -3.06469 D82 -0.84747 0.00011 0.00000 -0.02456 -0.02427 -0.87174 D83 1.18442 -0.00093 0.00000 -0.03870 -0.03869 1.14572 D84 0.55587 0.00104 0.00000 0.01950 0.01910 0.57497 D85 2.57501 -0.00064 0.00000 0.00321 0.00281 2.57782 D86 -1.65313 0.00132 0.00000 0.01711 0.01684 -1.63629 D87 0.07482 -0.00026 0.00000 0.02723 0.02721 0.10202 D88 -2.13501 0.00025 0.00000 0.02543 0.02562 -2.10939 D89 2.12157 -0.00065 0.00000 0.02306 0.02305 2.14462 D90 2.27496 -0.00039 0.00000 0.03196 0.03179 2.30674 D91 0.06513 0.00012 0.00000 0.03015 0.03020 0.09533 D92 -1.96147 -0.00078 0.00000 0.02778 0.02763 -1.93384 D93 -1.96752 0.00000 0.00000 0.03113 0.03104 -1.93647 D94 2.10584 0.00051 0.00000 0.02933 0.02946 2.13530 D95 0.07923 -0.00039 0.00000 0.02695 0.02689 0.10612 D96 -0.23343 -0.00113 0.00000 -0.03240 -0.03236 -0.26579 D97 1.98122 -0.00260 0.00000 -0.03756 -0.03747 1.94374 D98 -2.26153 0.00015 0.00000 -0.01966 -0.01954 -2.28107 Item Value Threshold Converged? Maximum Force 0.012332 0.000450 NO RMS Force 0.001605 0.000300 NO Maximum Displacement 0.168129 0.001800 NO RMS Displacement 0.029530 0.001200 NO Predicted change in Energy=-2.013293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.923240 0.186750 0.440317 2 6 0 0.288386 0.704437 -1.100565 3 1 0 -0.077208 1.277944 -1.918639 4 6 0 0.367738 -0.661700 -1.048885 5 1 0 0.114309 -1.332523 -1.834523 6 6 0 1.454352 -1.015528 -0.102351 7 6 0 1.368571 1.264728 -0.255633 8 8 0 1.919956 -2.070246 0.196496 9 8 0 1.784033 2.376808 -0.154658 10 6 0 -1.422029 -1.427140 0.131076 11 6 0 -2.338745 -0.736364 -0.612890 12 6 0 -2.357068 0.656238 -0.538668 13 6 0 -1.429796 1.301509 0.249073 14 1 0 -1.300542 -2.483731 -0.018885 15 1 0 -2.904099 -1.232646 -1.377685 16 1 0 -2.949918 1.212843 -1.238701 17 1 0 -1.332812 2.370177 0.190965 18 6 0 -1.040170 -0.901986 1.503374 19 1 0 -0.124789 -1.345531 1.862411 20 1 0 -1.824953 -1.238587 2.172948 21 6 0 -0.965712 0.663284 1.548019 22 1 0 0.018870 0.987491 1.838717 23 1 0 -1.641169 1.024694 2.315484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.305442 0.000000 3 H 3.279812 1.063868 0.000000 4 C 2.314557 1.369415 2.171789 0.000000 5 H 3.279530 2.172143 2.618835 1.063700 0.000000 6 C 1.399934 2.305252 3.302210 1.483864 2.212831 7 C 1.397870 1.481430 2.203642 2.311285 3.288127 8 O 2.270130 3.470339 4.435407 2.438106 2.815961 9 O 2.273703 2.434856 2.789865 3.469591 4.401029 10 C 3.727075 2.997679 3.650665 2.276285 2.496571 11 C 4.486189 3.035712 3.298025 2.742392 2.804508 12 C 4.415865 2.704898 2.736531 3.069503 3.426677 13 C 3.538660 2.264987 2.555195 2.961420 3.696452 14 H 4.211306 3.722786 4.388144 2.676538 2.573640 15 H 5.350048 3.744469 3.819294 3.337515 3.054417 16 H 5.255439 3.280880 2.952799 3.815335 4.027826 17 H 3.928283 2.659139 2.686995 3.690715 4.461698 18 C 3.331251 3.335589 4.170080 2.924717 3.558053 19 H 2.926543 3.626611 4.602306 3.030817 3.704681 20 H 4.368357 4.354012 5.111616 3.939657 4.453019 21 C 3.130516 2.930776 3.631111 3.205867 4.073240 22 H 2.494661 2.965153 3.769790 3.343618 4.345603 23 H 4.113808 3.936386 4.520831 4.265983 5.085345 6 7 8 9 10 6 C 0.000000 7 C 2.287011 0.000000 8 O 1.191020 3.410352 0.000000 9 O 3.408719 1.191438 4.462967 0.000000 10 C 2.915044 3.896556 3.403928 4.983021 0.000000 11 C 3.837469 4.228025 4.535513 5.186435 1.367854 12 C 4.184746 3.785598 5.125146 4.500727 2.379773 13 C 3.716244 2.843755 4.753140 3.412912 2.731210 14 H 3.122824 4.607728 3.254069 5.758287 1.074072 15 H 4.546396 5.074602 5.143066 6.041732 2.123846 16 H 5.065030 4.429274 6.046002 4.994022 3.343688 17 H 4.395147 2.952785 5.504352 3.135956 3.798837 18 C 2.968819 3.686569 3.440219 4.634186 1.518159 19 H 2.542219 3.678272 2.735227 4.644133 2.164951 20 H 3.997572 4.728973 4.315363 5.613698 2.089770 21 C 3.376217 3.010610 4.198319 3.660105 2.566286 22 H 3.136947 2.506962 3.957370 3.003256 3.289782 23 H 4.426136 3.965703 5.172077 4.434166 3.291072 11 12 13 14 15 11 C 0.000000 12 C 1.394699 0.000000 13 C 2.392090 1.377222 0.000000 14 H 2.117545 3.353480 3.796913 0.000000 15 H 1.072768 2.138007 3.352886 2.446006 0.000000 16 H 2.136488 1.072999 2.128873 4.227653 2.449864 17 H 3.362838 2.125806 1.074632 4.858549 4.232013 18 C 2.488434 2.886559 2.565243 2.210652 3.447328 19 H 3.376359 3.841267 3.363440 2.493425 4.270308 20 H 2.876995 3.350577 3.210846 2.574786 3.711008 21 C 2.917835 2.508024 1.519858 3.531430 3.988939 22 H 3.813188 3.377391 2.173525 4.152218 4.880368 23 H 3.487594 2.965545 2.095558 4.227807 4.508888 16 17 18 19 20 16 H 0.000000 17 H 2.449162 0.000000 18 C 3.954569 3.537670 0.000000 19 H 4.913606 4.249652 1.078685 0.000000 20 H 4.349069 4.146521 1.085133 1.731597 0.000000 21 C 3.464808 2.211299 1.567675 2.200302 2.178518 22 H 4.281937 2.540463 2.191835 2.337561 2.909779 23 H 3.792157 2.533573 2.175504 2.850027 2.275199 21 22 23 21 C 0.000000 22 H 1.076577 0.000000 23 H 1.084372 1.727548 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.946570 0.149762 0.458734 2 6 0 -0.460743 -0.727586 -1.070200 3 1 0 -0.210112 -1.417380 -1.840384 4 6 0 -0.349694 0.635276 -1.144836 5 1 0 -0.037975 1.191124 -1.996494 6 6 0 -1.339002 1.221097 -0.206786 7 6 0 -1.573206 -1.053122 -0.147656 8 8 0 -1.643176 2.353129 0.004183 9 8 0 -2.133054 -2.082406 0.068380 10 6 0 1.573631 1.244114 -0.090508 11 6 0 2.356573 0.367948 -0.790764 12 6 0 2.186488 -1.001218 -0.586702 13 6 0 1.211433 -1.437112 0.282784 14 1 0 1.592479 2.289670 -0.335638 15 1 0 2.953884 0.709766 -1.613693 16 1 0 2.669051 -1.695711 -1.247110 17 1 0 0.966437 -2.482473 0.327853 18 6 0 1.178091 0.902254 1.334794 19 1 0 0.347247 1.500114 1.675125 20 1 0 2.027612 1.183747 1.948462 21 6 0 0.891300 -0.626792 1.528121 22 1 0 -0.116140 -0.782378 1.874351 23 1 0 1.540686 -1.009519 2.307660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2060534 0.8744588 0.6732901 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.2330181002 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.002013 -0.005108 0.008042 Ang= 1.12 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601990093 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000155857 0.000018559 -0.001343298 2 6 -0.000800068 0.004897022 0.000406516 3 1 -0.000656592 0.000384687 0.000754997 4 6 0.000895659 -0.004523767 0.000451128 5 1 -0.000549993 -0.000799934 0.001036983 6 6 0.000523509 -0.000122725 -0.000731332 7 6 0.002094259 -0.000283737 -0.002002750 8 8 -0.001673010 0.000402126 0.001990579 9 8 -0.002791832 -0.001029856 0.003596459 10 6 0.001094159 -0.001301423 0.000828270 11 6 -0.002343933 -0.000036611 0.001518128 12 6 0.001094412 0.004379135 0.004220122 13 6 -0.003386554 -0.002270233 -0.004530275 14 1 0.001030302 0.000183995 -0.000562002 15 1 0.001114261 -0.000002430 -0.001054437 16 1 0.001524284 0.000591124 -0.000889014 17 1 0.000323236 -0.000346804 -0.000573609 18 6 0.000317373 0.004518062 -0.000046289 19 1 0.001482323 -0.000805416 -0.001461222 20 1 -0.000009321 0.001170084 0.000558556 21 6 -0.000592981 -0.005218929 -0.000685971 22 1 0.001808435 0.001182142 -0.001693310 23 1 -0.000653787 -0.000985071 0.000211771 ------------------------------------------------------------------- Cartesian Forces: Max 0.005218929 RMS 0.001895725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005240248 RMS 0.000836764 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07344 0.00366 0.00566 0.00701 0.01045 Eigenvalues --- 0.01139 0.01379 0.01536 0.02064 0.02420 Eigenvalues --- 0.02584 0.02720 0.02959 0.03207 0.03561 Eigenvalues --- 0.03627 0.03815 0.04610 0.04872 0.05245 Eigenvalues --- 0.05541 0.06456 0.06802 0.06925 0.06940 Eigenvalues --- 0.07263 0.08095 0.08691 0.09371 0.09923 Eigenvalues --- 0.10213 0.10817 0.12020 0.14294 0.15562 Eigenvalues --- 0.15751 0.16195 0.17661 0.18773 0.19265 Eigenvalues --- 0.21791 0.23572 0.25295 0.27956 0.28205 Eigenvalues --- 0.29780 0.30470 0.32979 0.33372 0.34354 Eigenvalues --- 0.35825 0.35828 0.35886 0.35889 0.36023 Eigenvalues --- 0.36039 0.37060 0.37072 0.40662 0.54081 Eigenvalues --- 0.56807 1.00208 1.035231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.53324 0.50304 0.21505 0.15602 -0.15386 D71 D54 D6 D78 D61 1 0.14901 -0.13413 0.13124 -0.12944 0.12626 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05019 0.01308 0.00006 -0.07344 2 R2 0.04737 0.01003 -0.00299 0.00366 3 R3 0.00422 -0.00467 0.00066 0.00566 4 R4 0.03509 -0.10590 -0.00114 0.00701 5 R5 0.00575 -0.00529 -0.00044 0.01045 6 R6 -0.37238 0.50304 0.00131 0.01139 7 R7 0.00427 -0.00530 -0.00035 0.01379 8 R8 0.00673 -0.00398 -0.00092 0.01536 9 R9 -0.40074 0.53324 0.00048 0.02064 10 R10 0.00261 -0.00223 0.00037 0.02420 11 R11 0.01003 -0.00331 -0.00027 0.02584 12 R12 0.27673 0.00416 0.00007 0.02720 13 R13 0.17924 0.08927 -0.00056 0.02959 14 R14 0.05269 -0.09448 -0.00006 0.03207 15 R15 0.00141 -0.00292 0.00078 0.03561 16 R16 0.00733 -0.00369 0.00003 0.03627 17 R17 -0.22856 0.21505 0.00022 0.03815 18 R18 -0.00037 0.00374 0.00035 0.04610 19 R19 0.04916 -0.10334 0.00045 0.04872 20 R20 -0.00043 0.00351 -0.00085 0.05245 21 R21 0.00128 -0.00422 -0.00033 0.05541 22 R22 0.01348 0.00035 -0.00022 0.06456 23 R23 -0.00102 -0.00065 -0.00008 0.06802 24 R24 -0.00092 0.00230 0.00025 0.06925 25 R25 -0.16916 0.03296 -0.00023 0.06940 26 R26 -0.00211 0.00100 0.00019 0.07263 27 R27 -0.00073 0.00194 0.00038 0.08095 28 A1 0.03275 -0.02252 0.00063 0.08691 29 A2 0.02162 0.04321 -0.00043 0.09371 30 A3 -0.10550 0.00142 -0.00147 0.09923 31 A4 0.00286 -0.08460 0.00081 0.10213 32 A5 0.02043 0.01846 -0.00103 0.10817 33 A6 0.04383 -0.00508 0.00035 0.12020 34 A7 0.07290 -0.03155 -0.00027 0.14294 35 A8 0.02054 0.03626 -0.00014 0.15562 36 A9 0.01391 0.01638 0.00173 0.15751 37 A10 0.00643 -0.00237 -0.00193 0.16195 38 A11 -0.09819 0.01058 0.00019 0.17661 39 A12 0.02923 -0.08629 -0.00116 0.18773 40 A13 0.08428 -0.03263 0.00027 0.19265 41 A14 -0.04442 -0.00311 -0.00488 0.21791 42 A15 0.04402 -0.01054 0.00046 0.23572 43 A16 0.00133 0.01385 0.00021 0.25295 44 A17 -0.04894 -0.00235 -0.00051 0.27956 45 A18 0.04674 -0.00912 0.00074 0.28205 46 A19 0.00513 0.01137 0.00088 0.29780 47 A20 -0.08419 0.05247 0.00052 0.30470 48 A21 -0.02757 0.01544 -0.00386 0.32979 49 A22 0.03057 -0.05615 -0.00574 0.33372 50 A23 0.02890 -0.00897 0.00206 0.34354 51 A24 0.02901 -0.07307 0.00024 0.35825 52 A25 0.04450 0.02026 -0.00005 0.35828 53 A26 -0.11577 0.03489 -0.00012 0.35886 54 A27 0.03036 0.00708 -0.00057 0.35889 55 A28 0.04099 0.01017 0.00032 0.36023 56 A29 -0.01598 0.00014 -0.00035 0.36039 57 A30 -0.02174 -0.01356 -0.00015 0.37060 58 A31 0.03907 0.01650 -0.00019 0.37072 59 A32 -0.02016 -0.01398 0.00392 0.40662 60 A33 -0.01517 -0.00353 0.00100 0.54081 61 A34 0.01964 -0.05104 0.00009 0.56807 62 A35 0.05594 -0.01990 -0.00051 1.00208 63 A36 0.01771 -0.06927 -0.00004 1.03523 64 A37 0.04909 0.01182 0.000001000.00000 65 A38 -0.12176 0.03167 0.000001000.00000 66 A39 0.03242 0.01579 0.000001000.00000 67 A40 0.00149 -0.00451 0.000001000.00000 68 A41 0.00387 -0.02200 0.000001000.00000 69 A42 0.02600 0.02963 0.000001000.00000 70 A43 0.00139 0.00069 0.000001000.00000 71 A44 -0.03393 -0.00186 0.000001000.00000 72 A45 0.00202 -0.00478 0.000001000.00000 73 A46 -0.05975 0.06207 0.000001000.00000 74 A47 0.03624 0.02589 0.000001000.00000 75 A48 0.00117 -0.00534 0.000001000.00000 76 A49 -0.00378 -0.01568 0.000001000.00000 77 A50 -0.04253 0.00230 0.000001000.00000 78 A51 0.00191 -0.00828 0.000001000.00000 79 A52 0.00744 -0.00165 0.000001000.00000 80 A53 -0.07812 0.05565 0.000001000.00000 81 D1 -0.12729 0.03628 0.000001000.00000 82 D2 -0.05904 0.05139 0.000001000.00000 83 D3 0.12068 -0.03425 0.000001000.00000 84 D4 0.04981 -0.03212 0.000001000.00000 85 D5 -0.00819 0.00140 0.000001000.00000 86 D6 -0.16704 0.13124 0.000001000.00000 87 D7 -0.06244 0.10026 0.000001000.00000 88 D8 0.15123 -0.12409 0.000001000.00000 89 D9 -0.00762 0.00575 0.000001000.00000 90 D10 0.09698 -0.02523 0.000001000.00000 91 D11 0.04405 -0.09372 0.000001000.00000 92 D12 -0.11480 0.03612 0.000001000.00000 93 D13 -0.01020 0.00514 0.000001000.00000 94 D14 0.04209 -0.11541 0.000001000.00000 95 D15 0.12225 -0.11847 0.000001000.00000 96 D16 -0.06426 0.01389 0.000001000.00000 97 D17 0.01589 0.01083 0.000001000.00000 98 D18 0.01659 0.00047 0.000001000.00000 99 D19 0.09675 -0.00259 0.000001000.00000 100 D20 0.11400 -0.01146 0.000001000.00000 101 D21 0.05098 -0.00944 0.000001000.00000 102 D22 -0.00376 -0.00121 0.000001000.00000 103 D23 0.07558 -0.02080 0.000001000.00000 104 D24 0.01256 -0.01879 0.000001000.00000 105 D25 -0.04218 -0.01056 0.000001000.00000 106 D26 0.01682 -0.02790 0.000001000.00000 107 D27 -0.04621 -0.02588 0.000001000.00000 108 D28 -0.10094 -0.01766 0.000001000.00000 109 D29 0.08039 -0.02333 0.000001000.00000 110 D30 0.00333 -0.04005 0.000001000.00000 111 D31 -0.02875 0.10550 0.000001000.00000 112 D32 -0.10581 0.08879 0.000001000.00000 113 D33 0.03399 -0.01232 0.000001000.00000 114 D34 -0.04308 -0.02904 0.000001000.00000 115 D35 -0.04264 -0.00383 0.000001000.00000 116 D36 0.01642 0.00150 0.000001000.00000 117 D37 0.06428 -0.01399 0.000001000.00000 118 D38 -0.07790 -0.00790 0.000001000.00000 119 D39 -0.01884 -0.00257 0.000001000.00000 120 D40 0.02902 -0.01806 0.000001000.00000 121 D41 0.01006 -0.00031 0.000001000.00000 122 D42 0.06912 0.00503 0.000001000.00000 123 D43 0.11698 -0.01046 0.000001000.00000 124 D44 -0.04191 -0.00106 0.000001000.00000 125 D45 0.04461 0.01795 0.000001000.00000 126 D46 -0.00520 0.00521 0.000001000.00000 127 D47 -0.09438 0.00845 0.000001000.00000 128 D48 0.09735 -0.00960 0.000001000.00000 129 D49 -0.02996 -0.04470 0.000001000.00000 130 D50 0.04470 -0.02338 0.000001000.00000 131 D51 0.06056 -0.04311 0.000001000.00000 132 D52 -0.01750 0.01684 0.000001000.00000 133 D53 -0.00164 -0.00289 0.000001000.00000 134 D54 0.07293 -0.13413 0.000001000.00000 135 D55 0.08879 -0.15386 0.000001000.00000 136 D56 -0.00574 0.00871 0.000001000.00000 137 D57 -0.01034 0.02276 0.000001000.00000 138 D58 -0.02944 0.02616 0.000001000.00000 139 D59 -0.02901 0.10881 0.000001000.00000 140 D60 -0.03361 0.12286 0.000001000.00000 141 D61 -0.05271 0.12626 0.000001000.00000 142 D62 0.05250 -0.03963 0.000001000.00000 143 D63 0.04789 -0.02557 0.000001000.00000 144 D64 0.02879 -0.02218 0.000001000.00000 145 D65 -0.00243 -0.00734 0.000001000.00000 146 D66 0.01500 -0.01302 0.000001000.00000 147 D67 -0.01873 0.01061 0.000001000.00000 148 D68 -0.00129 0.00494 0.000001000.00000 149 D69 -0.06708 0.04326 0.000001000.00000 150 D70 0.01815 -0.00821 0.000001000.00000 151 D71 -0.07798 0.14901 0.000001000.00000 152 D72 -0.08409 0.05027 0.000001000.00000 153 D73 0.00114 -0.00120 0.000001000.00000 154 D74 -0.09500 0.15602 0.000001000.00000 155 D75 0.07130 -0.03533 0.000001000.00000 156 D76 0.04409 -0.01565 0.000001000.00000 157 D77 0.05135 -0.02974 0.000001000.00000 158 D78 0.07369 -0.12944 0.000001000.00000 159 D79 0.04648 -0.10976 0.000001000.00000 160 D80 0.05374 -0.12386 0.000001000.00000 161 D81 -0.01293 0.02078 0.000001000.00000 162 D82 -0.04014 0.04046 0.000001000.00000 163 D83 -0.03288 0.02637 0.000001000.00000 164 D84 -0.11145 0.08115 0.000001000.00000 165 D85 -0.10529 0.05307 0.000001000.00000 166 D86 -0.12047 0.04672 0.000001000.00000 167 D87 -0.01070 0.00207 0.000001000.00000 168 D88 -0.00662 -0.01273 0.000001000.00000 169 D89 0.00735 -0.00717 0.000001000.00000 170 D90 -0.01541 0.01781 0.000001000.00000 171 D91 -0.01133 0.00300 0.000001000.00000 172 D92 0.00264 0.00856 0.000001000.00000 173 D93 -0.03229 0.01465 0.000001000.00000 174 D94 -0.02821 -0.00015 0.000001000.00000 175 D95 -0.01423 0.00541 0.000001000.00000 176 D96 0.02485 -0.03932 0.000001000.00000 177 D97 0.04017 -0.00713 0.000001000.00000 178 D98 0.02434 -0.01674 0.000001000.00000 RFO step: Lambda0=5.009419944D-08 Lambda=-2.35016631D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.02190824 RMS(Int)= 0.00209346 Iteration 2 RMS(Cart)= 0.00175086 RMS(Int)= 0.00012839 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00012838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64549 -0.00018 0.00000 -0.00256 -0.00251 2.64298 R2 2.64159 -0.00017 0.00000 -0.00451 -0.00458 2.63701 R3 2.01042 -0.00015 0.00000 -0.00061 -0.00061 2.00981 R4 2.58782 0.00417 0.00000 0.00370 0.00378 2.59160 R5 2.79950 -0.00011 0.00000 0.00060 0.00077 2.80027 R6 4.28020 -0.00088 0.00000 -0.03232 -0.03217 4.24804 R7 2.01010 -0.00013 0.00000 -0.00069 -0.00069 2.00941 R8 2.80410 -0.00042 0.00000 -0.00308 -0.00311 2.80099 R9 4.30155 -0.00121 0.00000 0.00416 0.00418 4.30574 R10 2.25070 -0.00007 0.00000 0.00033 0.00019 2.25090 R11 2.25149 -0.00050 0.00000 -0.00037 -0.00010 2.25139 R12 5.16883 -0.00137 0.00000 -0.17159 -0.17140 4.99743 R13 5.67533 -0.00217 0.00000 -0.22834 -0.22869 5.44664 R14 2.58487 0.00158 0.00000 0.00118 0.00121 2.58608 R15 2.02970 0.00001 0.00000 -0.00026 -0.00026 2.02944 R16 2.86890 -0.00060 0.00000 -0.00169 -0.00175 2.86715 R17 2.63560 0.00182 0.00000 0.00032 0.00036 2.63596 R18 2.02724 0.00017 0.00000 0.00034 0.00034 2.02758 R19 2.60257 -0.00524 0.00000 -0.00391 -0.00390 2.59867 R20 2.02767 0.00004 0.00000 0.00021 0.00021 2.02788 R21 2.03076 -0.00028 0.00000 -0.00044 -0.00044 2.03033 R22 2.87212 0.00086 0.00000 0.00026 0.00027 2.87239 R23 2.03842 0.00046 0.00000 0.00095 0.00116 2.03958 R24 2.05060 -0.00001 0.00000 -0.00013 -0.00013 2.05047 R25 2.96248 -0.00480 0.00000 -0.00485 -0.00496 2.95752 R26 2.03443 0.00068 0.00000 0.00222 0.00183 2.03627 R27 2.04917 0.00023 0.00000 0.00015 0.00015 2.04932 A1 1.91387 0.00132 0.00000 0.00545 0.00512 1.91899 A2 2.19780 0.00095 0.00000 0.00642 0.00640 2.20420 A3 2.07746 0.00007 0.00000 0.00597 0.00568 2.08313 A4 1.62624 -0.00081 0.00000 -0.01028 -0.01026 1.61598 A5 1.88970 -0.00076 0.00000 -0.00030 -0.00037 1.88934 A6 1.85923 -0.00041 0.00000 0.00651 0.00638 1.86561 A7 1.68461 0.00082 0.00000 -0.02079 -0.02052 1.66409 A8 2.19872 0.00064 0.00000 0.01006 0.00998 2.20870 A9 1.88009 -0.00010 0.00000 0.00055 0.00031 1.88040 A10 1.88543 -0.00066 0.00000 -0.00644 -0.00638 1.87905 A11 2.08889 -0.00022 0.00000 0.00365 0.00351 2.09240 A12 1.55426 -0.00016 0.00000 -0.01060 -0.01062 1.54364 A13 1.73648 0.00019 0.00000 -0.01098 -0.01093 1.72556 A14 1.86268 -0.00030 0.00000 0.00196 0.00180 1.86447 A15 2.13214 0.00001 0.00000 -0.00235 -0.00250 2.12964 A16 2.28828 0.00029 0.00000 0.00070 0.00074 2.28902 A17 1.85628 -0.00005 0.00000 0.00297 0.00247 1.85875 A18 2.14032 -0.00031 0.00000 -0.00163 -0.00147 2.13885 A19 2.28579 0.00039 0.00000 0.00010 -0.00021 2.28558 A20 1.18742 -0.00006 0.00000 0.01977 0.01972 1.20714 A21 0.95147 0.00024 0.00000 0.05195 0.05193 1.00339 A22 1.64606 0.00010 0.00000 0.00401 0.00395 1.65001 A23 1.74110 -0.00079 0.00000 -0.01590 -0.01585 1.72525 A24 1.72590 0.00017 0.00000 -0.01294 -0.01287 1.71303 A25 2.09053 0.00058 0.00000 0.00288 0.00281 2.09335 A26 2.07775 -0.00077 0.00000 0.00505 0.00504 2.08280 A27 2.02421 0.00041 0.00000 0.00310 0.00282 2.02703 A28 2.07614 -0.00032 0.00000 0.00039 0.00035 2.07649 A29 2.10286 -0.00015 0.00000 -0.00313 -0.00329 2.09957 A30 2.08626 0.00035 0.00000 -0.00254 -0.00271 2.08355 A31 2.08222 -0.00016 0.00000 -0.00266 -0.00268 2.07954 A32 2.08346 0.00090 0.00000 -0.00042 -0.00054 2.08291 A33 2.09685 -0.00084 0.00000 -0.00173 -0.00186 2.09499 A34 1.61723 0.00091 0.00000 0.00915 0.00915 1.62638 A35 1.73297 -0.00057 0.00000 -0.01591 -0.01597 1.71700 A36 1.73851 -0.00052 0.00000 -0.00122 -0.00115 1.73737 A37 2.08951 -0.00050 0.00000 0.00431 0.00435 2.09387 A38 2.09172 0.00006 0.00000 -0.00056 -0.00065 2.09107 A39 2.02222 0.00049 0.00000 -0.00046 -0.00047 2.02175 A40 1.95204 -0.00051 0.00000 -0.00976 -0.00976 1.94229 A41 1.84268 0.00069 0.00000 0.00570 0.00573 1.84842 A42 1.96392 0.00011 0.00000 -0.00144 -0.00157 1.96235 A43 1.85542 0.00019 0.00000 0.00066 0.00064 1.85605 A44 1.93990 0.00045 0.00000 0.00969 0.00980 1.94970 A45 1.90339 -0.00093 0.00000 -0.00497 -0.00494 1.89845 A46 2.14196 0.00058 0.00000 0.03302 0.03310 2.17506 A47 1.96107 0.00126 0.00000 0.00237 0.00236 1.96343 A48 1.96445 -0.00043 0.00000 -0.00785 -0.00776 1.95669 A49 1.84910 0.00002 0.00000 -0.00027 -0.00028 1.84882 A50 1.93030 -0.00046 0.00000 0.00754 0.00738 1.93768 A51 1.90006 -0.00087 0.00000 -0.00398 -0.00389 1.89617 A52 1.85271 0.00043 0.00000 0.00178 0.00179 1.85450 A53 2.09164 0.00084 0.00000 0.01063 0.01046 2.10210 D1 -0.17042 0.00049 0.00000 0.04203 0.04212 -0.12831 D2 2.95849 0.00089 0.00000 0.06461 0.06463 3.02312 D3 0.20412 -0.00039 0.00000 -0.04850 -0.04852 0.15559 D4 -2.89903 -0.00113 0.00000 -0.08337 -0.08339 -2.98243 D5 0.04929 -0.00005 0.00000 -0.01494 -0.01503 0.03427 D6 2.68431 0.00050 0.00000 0.01447 0.01447 2.69878 D7 -1.73795 0.00039 0.00000 -0.00055 -0.00050 -1.73846 D8 -2.57729 -0.00051 0.00000 -0.04061 -0.04056 -2.61784 D9 0.05773 0.00003 0.00000 -0.01121 -0.01106 0.04667 D10 1.91866 -0.00008 0.00000 -0.02622 -0.02604 1.89262 D11 1.91050 -0.00098 0.00000 -0.01986 -0.02003 1.89048 D12 -1.73767 -0.00044 0.00000 0.00954 0.00947 -1.72820 D13 0.12326 -0.00055 0.00000 -0.00547 -0.00551 0.11775 D14 -2.82872 -0.00038 0.00000 0.01285 0.01279 -2.81594 D15 0.26999 0.00043 0.00000 0.05171 0.05167 0.32167 D16 -0.16081 0.00038 0.00000 0.03679 0.03666 -0.12415 D17 2.93790 0.00119 0.00000 0.07565 0.07555 3.01345 D18 1.75610 0.00008 0.00000 0.03559 0.03549 1.79159 D19 -1.42837 0.00088 0.00000 0.07445 0.07438 -1.35399 D20 1.13481 -0.00019 0.00000 0.00841 0.00832 1.14313 D21 -0.97175 0.00021 0.00000 0.00441 0.00435 -0.96740 D22 -3.03870 -0.00001 0.00000 0.00971 0.00955 -3.02915 D23 -1.11678 -0.00075 0.00000 0.00378 0.00376 -1.11301 D24 3.05984 -0.00036 0.00000 -0.00022 -0.00020 3.05965 D25 0.99290 -0.00057 0.00000 0.00508 0.00499 0.99789 D26 -3.05915 -0.00014 0.00000 0.01010 0.01013 -3.04902 D27 1.11747 0.00025 0.00000 0.00610 0.00617 1.12364 D28 -0.94947 0.00004 0.00000 0.01140 0.01136 -0.93811 D29 0.06548 -0.00041 0.00000 -0.01840 -0.01848 0.04700 D30 -3.06187 -0.00086 0.00000 -0.04374 -0.04380 -3.10567 D31 2.73812 0.00039 0.00000 0.01110 0.01100 2.74912 D32 -0.38923 -0.00006 0.00000 -0.01425 -0.01432 -0.40355 D33 -1.89817 0.00027 0.00000 -0.00696 -0.00711 -1.90528 D34 1.25767 -0.00018 0.00000 -0.03230 -0.03243 1.22524 D35 0.90403 -0.00033 0.00000 0.00215 0.00217 0.90620 D36 3.01973 0.00015 0.00000 0.00305 0.00300 3.02274 D37 -1.19569 0.00041 0.00000 -0.00163 -0.00159 -1.19728 D38 -1.32598 -0.00080 0.00000 -0.00297 -0.00297 -1.32895 D39 0.78973 -0.00033 0.00000 -0.00207 -0.00214 0.78759 D40 2.85749 -0.00006 0.00000 -0.00675 -0.00673 2.85076 D41 2.86350 -0.00056 0.00000 -0.00389 -0.00395 2.85955 D42 -1.30398 -0.00009 0.00000 -0.00298 -0.00311 -1.30709 D43 0.76378 0.00017 0.00000 -0.00766 -0.00770 0.75608 D44 1.55279 -0.00022 0.00000 -0.01698 -0.01662 1.53617 D45 -1.60492 0.00029 0.00000 0.01172 0.01200 -1.59292 D46 -1.36377 0.00010 0.00000 0.00912 0.00959 -1.35418 D47 1.82668 -0.00082 0.00000 -0.03526 -0.03473 1.79195 D48 0.73805 -0.00024 0.00000 0.00908 0.00924 0.74729 D49 -1.07819 0.00024 0.00000 -0.00352 -0.00332 -1.08151 D50 -1.17767 -0.00038 0.00000 0.00875 0.00871 -1.16896 D51 1.76072 -0.00101 0.00000 -0.02105 -0.02106 1.73966 D52 -2.98978 0.00035 0.00000 0.02432 0.02430 -2.96548 D53 -0.05138 -0.00027 0.00000 -0.00548 -0.00548 -0.05686 D54 0.61400 -0.00028 0.00000 -0.00292 -0.00292 0.61108 D55 -2.73079 -0.00091 0.00000 -0.03272 -0.03269 -2.76348 D56 -1.10253 0.00032 0.00000 0.01347 0.01334 -1.08920 D57 -3.11319 -0.00004 0.00000 0.01427 0.01417 -3.09901 D58 1.09564 0.00060 0.00000 0.01751 0.01743 1.11307 D59 -2.84810 0.00030 0.00000 0.01513 0.01508 -2.83302 D60 1.42443 -0.00006 0.00000 0.01592 0.01592 1.44035 D61 -0.64993 0.00057 0.00000 0.01916 0.01917 -0.63076 D62 0.73856 -0.00038 0.00000 -0.01102 -0.01109 0.72747 D63 -1.27209 -0.00074 0.00000 -0.01022 -0.01026 -1.28235 D64 2.93673 -0.00010 0.00000 -0.00698 -0.00700 2.92973 D65 0.03256 -0.00012 0.00000 -0.00471 -0.00470 0.02786 D66 2.95755 -0.00073 0.00000 -0.02979 -0.02976 2.92778 D67 -2.90780 0.00055 0.00000 0.02487 0.02486 -2.88294 D68 0.01718 -0.00005 0.00000 -0.00020 -0.00019 0.01699 D69 1.18524 0.00040 0.00000 0.00201 0.00208 1.18732 D70 2.97031 0.00020 0.00000 -0.01034 -0.01032 2.96000 D71 -0.60669 0.00045 0.00000 -0.00195 -0.00194 -0.60863 D72 -1.73806 0.00079 0.00000 0.02711 0.02715 -1.71090 D73 0.04702 0.00059 0.00000 0.01476 0.01475 0.06177 D74 2.75320 0.00084 0.00000 0.02316 0.02312 2.77633 D75 -1.22664 -0.00043 0.00000 0.00869 0.00876 -1.21788 D76 0.96630 -0.00038 0.00000 0.01446 0.01436 0.98067 D77 2.98376 -0.00008 0.00000 0.01238 0.01236 2.99613 D78 0.49616 0.00035 0.00000 0.01861 0.01871 0.51487 D79 2.68910 0.00040 0.00000 0.02438 0.02431 2.71342 D80 -1.57662 0.00070 0.00000 0.02231 0.02231 -1.55431 D81 -3.06469 0.00036 0.00000 0.02785 0.02792 -3.03676 D82 -0.87174 0.00041 0.00000 0.03362 0.03352 -0.83822 D83 1.14572 0.00071 0.00000 0.03154 0.03152 1.17724 D84 0.57497 -0.00018 0.00000 -0.00861 -0.00874 0.56623 D85 2.57782 0.00048 0.00000 -0.00639 -0.00650 2.57132 D86 -1.63629 -0.00028 0.00000 -0.00670 -0.00670 -1.64299 D87 0.10202 0.00011 0.00000 -0.02440 -0.02446 0.07756 D88 -2.10939 0.00007 0.00000 -0.02178 -0.02183 -2.13122 D89 2.14462 0.00033 0.00000 -0.02586 -0.02588 2.11874 D90 2.30674 -0.00014 0.00000 -0.03085 -0.03093 2.27582 D91 0.09533 -0.00017 0.00000 -0.02823 -0.02830 0.06703 D92 -1.93384 0.00008 0.00000 -0.03231 -0.03235 -1.96619 D93 -1.93647 -0.00021 0.00000 -0.02742 -0.02746 -1.96393 D94 2.13530 -0.00025 0.00000 -0.02480 -0.02483 2.11047 D95 0.10612 0.00000 0.00000 -0.02888 -0.02888 0.07724 D96 -0.26579 -0.00003 0.00000 0.00709 0.00702 -0.25877 D97 1.94374 0.00095 0.00000 0.01016 0.00999 1.95373 D98 -2.28107 -0.00008 0.00000 0.01042 0.01030 -2.27077 Item Value Threshold Converged? Maximum Force 0.005240 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.159003 0.001800 NO RMS Displacement 0.022964 0.001200 NO Predicted change in Energy=-1.263287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.921759 0.175992 0.431180 2 6 0 0.283107 0.700931 -1.104023 3 1 0 -0.086048 1.282353 -1.914455 4 6 0 0.363919 -0.667299 -1.057186 5 1 0 0.097458 -1.344284 -1.832666 6 6 0 1.441187 -1.023686 -0.103534 7 6 0 1.345641 1.258612 -0.234623 8 8 0 1.879357 -2.081631 0.224388 9 8 0 1.711611 2.380455 -0.070517 10 6 0 -1.424499 -1.425045 0.134005 11 6 0 -2.346803 -0.734144 -0.604092 12 6 0 -2.356650 0.659253 -0.540291 13 6 0 -1.419722 1.300890 0.235291 14 1 0 -1.293068 -2.479245 -0.023244 15 1 0 -2.903340 -1.229664 -1.376066 16 1 0 -2.933542 1.214309 -1.254904 17 1 0 -1.304970 2.366920 0.166366 18 6 0 -1.015399 -0.896240 1.495986 19 1 0 -0.089554 -1.341266 1.827126 20 1 0 -1.780570 -1.232826 2.187786 21 6 0 -0.953002 0.667063 1.535616 22 1 0 0.027928 1.007572 1.823606 23 1 0 -1.634354 1.021900 2.301048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.305990 0.000000 3 H 3.279838 1.063545 0.000000 4 C 2.313707 1.371414 2.176815 0.000000 5 H 3.280902 2.179057 2.634309 1.063334 0.000000 6 C 1.398605 2.305738 3.306010 1.482218 2.213208 7 C 1.395448 1.481838 2.207291 2.312903 3.299511 8 O 2.267470 3.472080 4.444531 2.437071 2.819630 9 O 2.270577 2.435068 2.799556 3.475427 4.425419 10 C 3.721434 2.994730 3.649335 2.278498 2.488105 11 C 4.485617 3.037400 3.300655 2.749141 2.802869 12 C 4.413851 2.699602 2.726209 3.070573 3.421555 13 C 3.531184 2.247964 2.529909 2.953920 3.684458 14 H 4.194269 3.710247 4.379862 2.664168 2.548668 15 H 5.340748 3.735593 3.812771 3.330604 3.037501 16 H 5.243562 3.260852 2.923672 3.801683 4.008388 17 H 3.909230 2.628954 2.644216 3.672705 4.442519 18 C 3.303088 3.316191 4.152237 2.910949 3.538237 19 H 2.880298 3.591808 4.569773 2.996520 3.664569 20 H 4.333321 4.339838 5.101560 3.930458 4.438857 21 C 3.118523 2.914929 3.610150 3.199599 4.061319 22 H 2.493386 2.954685 3.749880 3.349186 4.347918 23 H 4.105838 3.920994 4.498395 4.257256 5.068096 6 7 8 9 10 6 C 0.000000 7 C 2.288056 0.000000 8 O 1.191123 3.413615 0.000000 9 O 3.415024 1.191383 4.474965 0.000000 10 C 2.903389 3.874478 3.369679 4.935468 0.000000 11 C 3.831874 4.212093 4.512485 5.143554 1.368494 12 C 4.176913 3.762928 5.103031 4.442293 2.380731 13 C 3.701790 2.805323 4.724985 3.326292 2.727820 14 H 3.098588 4.580288 3.206820 5.713756 1.073936 15 H 4.531742 5.054528 5.114831 6.002931 2.122607 16 H 5.047032 4.399358 6.017933 4.933570 3.342525 17 H 4.371548 2.900841 5.471098 3.025898 3.793987 18 C 2.934198 3.634957 3.376644 4.541722 1.517232 19 H 2.484245 3.615241 2.644527 4.549335 2.157720 20 H 3.958990 4.674241 4.239158 5.509179 2.093264 21 C 3.358212 2.960986 4.158954 3.551836 2.561980 22 H 3.136428 2.456766 3.940617 2.882239 3.298776 23 H 4.407424 3.919953 5.127434 4.320355 3.275310 11 12 13 14 15 11 C 0.000000 12 C 1.394891 0.000000 13 C 2.388599 1.375159 0.000000 14 H 2.119698 3.353910 3.791082 0.000000 15 H 1.072948 2.136678 3.346834 2.446336 0.000000 16 H 2.136420 1.073110 2.125990 4.224983 2.447161 17 H 3.360896 2.126388 1.074402 4.849887 4.227209 18 C 2.491835 2.892220 2.565192 2.211575 3.453140 19 H 3.372624 3.840113 3.359207 2.483407 4.265007 20 H 2.892039 3.369605 3.219032 2.584545 3.736531 21 C 2.912801 2.505929 1.520002 3.527739 3.984882 22 H 3.816627 3.375729 2.168979 4.160983 4.882157 23 H 3.468589 2.954054 2.095532 4.216257 4.494556 16 17 18 19 20 16 H 0.000000 17 H 2.449647 0.000000 18 C 3.962460 3.535528 0.000000 19 H 4.911023 4.240991 1.079301 0.000000 20 H 4.378349 4.155780 1.085064 1.732446 0.000000 21 C 3.465403 2.210936 1.565050 2.205427 2.172504 22 H 4.276713 2.524062 2.195533 2.351777 2.902184 23 H 3.790740 2.544492 2.170366 2.862789 2.262299 21 22 23 21 C 0.000000 22 H 1.077547 0.000000 23 H 1.084451 1.729548 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.961446 0.132500 0.413920 2 6 0 -0.440143 -0.719460 -1.095183 3 1 0 -0.167654 -1.405824 -1.860547 4 6 0 -0.344116 0.647120 -1.158546 5 1 0 -0.011626 1.220677 -1.989908 6 6 0 -1.344106 1.213981 -0.222780 7 6 0 -1.544458 -1.064660 -0.169349 8 8 0 -1.635456 2.342264 0.023927 9 8 0 -2.046965 -2.113248 0.090159 10 6 0 1.554184 1.258549 -0.056653 11 6 0 2.362823 0.398083 -0.748373 12 6 0 2.195827 -0.975468 -0.571763 13 6 0 1.203093 -1.427305 0.265724 14 1 0 1.555026 2.305190 -0.297235 15 1 0 2.959790 0.755004 -1.565352 16 1 0 2.679924 -1.655104 -1.246529 17 1 0 0.951305 -2.471607 0.285126 18 6 0 1.113079 0.896150 1.349081 19 1 0 0.259861 1.481962 1.655238 20 1 0 1.931150 1.184349 2.001051 21 6 0 0.852146 -0.637901 1.516358 22 1 0 -0.157208 -0.824825 1.844035 23 1 0 1.500391 -1.016488 2.298972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2047681 0.8904947 0.6811102 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.7615660488 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.003806 0.005718 -0.005487 Ang= -1.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603166113 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000059695 0.000028148 -0.001090841 2 6 -0.000314345 0.002208294 0.000414559 3 1 -0.000005165 0.000173211 0.000203348 4 6 0.000368537 -0.002089334 0.000311934 5 1 0.000072723 -0.000165844 0.000247782 6 6 -0.000139625 -0.000267338 0.000118687 7 6 0.000893272 0.000371604 -0.000847369 8 8 -0.000383495 -0.000078573 0.000560762 9 8 -0.001171204 -0.000894929 0.001520277 10 6 0.000887128 -0.000578942 0.000364057 11 6 -0.000695727 -0.000851994 0.000297122 12 6 0.001077502 0.003457532 0.002405614 13 6 -0.002176460 -0.001421929 -0.002654791 14 1 0.000252630 0.000045743 -0.000029439 15 1 0.000245242 -0.000108559 -0.000277792 16 1 0.000584894 0.000385407 -0.000215153 17 1 -0.000100586 -0.000192493 -0.000288010 18 6 0.000004693 0.002473257 0.000011494 19 1 0.000537564 0.000191284 -0.000548042 20 1 -0.000000823 0.000593461 0.000266769 21 6 -0.000474585 -0.003219410 -0.000184781 22 1 0.000731772 0.000512148 -0.000745122 23 1 -0.000253636 -0.000570745 0.000158934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003457532 RMS 0.001032235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003394176 RMS 0.000476372 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 18 19 21 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 --- -0.07305 0.00499 0.00615 0.00662 0.01031 Eigenvalues --- 0.01064 0.01320 0.01491 0.02020 0.02379 Eigenvalues --- 0.02572 0.02694 0.02917 0.03168 0.03518 Eigenvalues --- 0.03626 0.03784 0.04621 0.04897 0.05229 Eigenvalues --- 0.05537 0.06450 0.06855 0.06954 0.07014 Eigenvalues --- 0.07356 0.08094 0.08720 0.09367 0.09933 Eigenvalues --- 0.10244 0.10826 0.11925 0.14267 0.15468 Eigenvalues --- 0.15693 0.16446 0.18180 0.18820 0.19449 Eigenvalues --- 0.22086 0.23581 0.25229 0.27905 0.28198 Eigenvalues --- 0.29731 0.30457 0.32942 0.33999 0.34459 Eigenvalues --- 0.35825 0.35829 0.35886 0.35895 0.36026 Eigenvalues --- 0.36040 0.37061 0.37073 0.40879 0.54032 Eigenvalues --- 0.56891 1.00364 1.033631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.53471 0.50435 0.21176 0.15497 -0.15344 D71 D54 D78 D6 D61 1 0.14996 -0.13408 -0.12986 0.12953 0.12749 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05219 0.01333 0.00022 -0.07305 2 R2 0.04953 0.01027 -0.00047 0.00499 3 R3 0.00380 -0.00459 0.00097 0.00615 4 R4 0.02896 -0.10589 -0.00098 0.00662 5 R5 0.00458 -0.00491 0.00041 0.01031 6 R6 -0.35514 0.50435 -0.00006 0.01064 7 R7 0.00385 -0.00515 0.00031 0.01320 8 R8 0.00643 -0.00361 -0.00025 0.01491 9 R9 -0.38703 0.53471 0.00024 0.02020 10 R10 0.00170 -0.00212 0.00013 0.02379 11 R11 0.00944 -0.00310 -0.00006 0.02572 12 R12 0.30074 0.00167 0.00003 0.02694 13 R13 0.21663 0.08865 -0.00024 0.02917 14 R14 0.04891 -0.09464 -0.00026 0.03168 15 R15 0.00128 -0.00286 -0.00023 0.03518 16 R16 0.00574 -0.00315 -0.00011 0.03626 17 R17 -0.23218 0.21176 0.00016 0.03784 18 R18 -0.00037 0.00365 0.00011 0.04621 19 R19 0.04648 -0.10086 0.00015 0.04897 20 R20 -0.00040 0.00350 -0.00027 0.05229 21 R21 0.00118 -0.00404 -0.00015 0.05537 22 R22 0.01178 0.00026 -0.00017 0.06450 23 R23 -0.00118 -0.00057 0.00008 0.06855 24 R24 -0.00080 0.00232 -0.00011 0.06954 25 R25 -0.17273 0.03531 0.00003 0.07014 26 R26 -0.00271 0.00084 0.00006 0.07356 27 R27 -0.00067 0.00191 0.00006 0.08094 28 A1 0.03523 -0.02330 0.00017 0.08720 29 A2 0.02547 0.04147 -0.00013 0.09367 30 A3 -0.10677 -0.00100 -0.00048 0.09933 31 A4 -0.00194 -0.08366 -0.00007 0.10244 32 A5 0.02317 0.01875 -0.00018 0.10826 33 A6 0.04334 -0.00544 0.00007 0.11925 34 A7 0.07240 -0.03051 -0.00012 0.14267 35 A8 0.02394 0.03421 -0.00002 0.15468 36 A9 0.01619 0.01586 -0.00075 0.15693 37 A10 0.00696 -0.00203 -0.00161 0.16446 38 A11 -0.09809 0.00865 0.00019 0.18180 39 A12 0.02456 -0.08593 0.00080 0.18820 40 A13 0.08420 -0.03144 0.00046 0.19449 41 A14 -0.04607 -0.00284 -0.00241 0.22086 42 A15 0.04417 -0.01050 0.00036 0.23581 43 A16 0.00118 0.01316 0.00022 0.25229 44 A17 -0.05050 -0.00252 -0.00006 0.27905 45 A18 0.04865 -0.00896 0.00096 0.28198 46 A19 0.00211 0.01147 0.00068 0.29731 47 A20 -0.08800 0.05536 -0.00013 0.30457 48 A21 -0.03879 0.01776 -0.00047 0.32942 49 A22 0.02666 -0.05583 -0.00301 0.33999 50 A23 0.02895 -0.00799 0.00301 0.34459 51 A24 0.02811 -0.07348 0.00012 0.35825 52 A25 0.04790 0.01842 -0.00011 0.35829 53 A26 -0.11674 0.03477 0.00005 0.35886 54 A27 0.03260 0.00499 -0.00048 0.35895 55 A28 0.04296 0.01042 0.00024 0.36026 56 A29 -0.01579 0.00032 -0.00035 0.36040 57 A30 -0.02330 -0.01433 -0.00005 0.37061 58 A31 0.04168 0.01716 -0.00016 0.37073 59 A32 -0.02195 -0.01496 0.00251 0.40879 60 A33 -0.01568 -0.00283 0.00041 0.54032 61 A34 0.01545 -0.05169 0.00005 0.56891 62 A35 0.05657 -0.01948 -0.00059 1.00364 63 A36 0.01487 -0.06901 0.00009 1.03363 64 A37 0.05112 0.01145 0.000001000.00000 65 A38 -0.12240 0.03219 0.000001000.00000 66 A39 0.03499 0.01440 0.000001000.00000 67 A40 0.00185 -0.00378 0.000001000.00000 68 A41 0.00279 -0.02244 0.000001000.00000 69 A42 0.02806 0.02903 0.000001000.00000 70 A43 0.00095 0.00031 0.000001000.00000 71 A44 -0.03453 -0.00177 0.000001000.00000 72 A45 0.00152 -0.00424 0.000001000.00000 73 A46 -0.06255 0.06262 0.000001000.00000 74 A47 0.03707 0.02565 0.000001000.00000 75 A48 0.00254 -0.00630 0.000001000.00000 76 A49 -0.00377 -0.01564 0.000001000.00000 77 A50 -0.04389 0.00330 0.000001000.00000 78 A51 0.00167 -0.00844 0.000001000.00000 79 A52 0.00687 -0.00137 0.000001000.00000 80 A53 -0.07827 0.05496 0.000001000.00000 81 D1 -0.13919 0.04023 0.000001000.00000 82 D2 -0.07151 0.05701 0.000001000.00000 83 D3 0.13386 -0.03850 0.000001000.00000 84 D4 0.06473 -0.03455 0.000001000.00000 85 D5 -0.00587 -0.00012 0.000001000.00000 86 D6 -0.16075 0.12953 0.000001000.00000 87 D7 -0.05574 0.09979 0.000001000.00000 88 D8 0.14919 -0.12485 0.000001000.00000 89 D9 -0.00569 0.00480 0.000001000.00000 90 D10 0.09932 -0.02494 0.000001000.00000 91 D11 0.04209 -0.09563 0.000001000.00000 92 D12 -0.11279 0.03401 0.000001000.00000 93 D13 -0.00778 0.00427 0.000001000.00000 94 D14 0.02838 -0.11030 0.000001000.00000 95 D15 0.10566 -0.11477 0.000001000.00000 96 D16 -0.07413 0.01772 0.000001000.00000 97 D17 0.00315 0.01325 0.000001000.00000 98 D18 0.00533 0.00424 0.000001000.00000 99 D19 0.08261 -0.00022 0.000001000.00000 100 D20 0.11506 -0.01148 0.000001000.00000 101 D21 0.05097 -0.00960 0.000001000.00000 102 D22 -0.00470 -0.00169 0.000001000.00000 103 D23 0.07485 -0.01907 0.000001000.00000 104 D24 0.01077 -0.01719 0.000001000.00000 105 D25 -0.04490 -0.00928 0.000001000.00000 106 D26 0.01462 -0.02690 0.000001000.00000 107 D27 -0.04946 -0.02502 0.000001000.00000 108 D28 -0.10513 -0.01711 0.000001000.00000 109 D29 0.08651 -0.02558 0.000001000.00000 110 D30 0.01060 -0.04467 0.000001000.00000 111 D31 -0.01951 0.10192 0.000001000.00000 112 D32 -0.09542 0.08283 0.000001000.00000 113 D33 0.03983 -0.01527 0.000001000.00000 114 D34 -0.03608 -0.03435 0.000001000.00000 115 D35 -0.04618 -0.00246 0.000001000.00000 116 D36 0.01469 0.00215 0.000001000.00000 117 D37 0.06290 -0.01325 0.000001000.00000 118 D38 -0.08273 -0.00574 0.000001000.00000 119 D39 -0.02186 -0.00113 0.000001000.00000 120 D40 0.02635 -0.01653 0.000001000.00000 121 D41 0.00773 0.00148 0.000001000.00000 122 D42 0.06860 0.00608 0.000001000.00000 123 D43 0.11680 -0.00931 0.000001000.00000 124 D44 -0.04586 0.00234 0.000001000.00000 125 D45 0.04036 0.02382 0.000001000.00000 126 D46 0.00313 -0.00025 0.000001000.00000 127 D47 -0.08456 0.00481 0.000001000.00000 128 D48 0.09643 -0.00880 0.000001000.00000 129 D49 -0.03247 -0.04397 0.000001000.00000 130 D50 0.04223 -0.02247 0.000001000.00000 131 D51 0.05806 -0.04183 0.000001000.00000 132 D52 -0.01822 0.01698 0.000001000.00000 133 D53 -0.00240 -0.00237 0.000001000.00000 134 D54 0.06733 -0.13408 0.000001000.00000 135 D55 0.08315 -0.15344 0.000001000.00000 136 D56 -0.00815 0.00933 0.000001000.00000 137 D57 -0.01177 0.02351 0.000001000.00000 138 D58 -0.03080 0.02673 0.000001000.00000 139 D59 -0.02771 0.11009 0.000001000.00000 140 D60 -0.03134 0.12426 0.000001000.00000 141 D61 -0.05037 0.12749 0.000001000.00000 142 D62 0.04910 -0.03831 0.000001000.00000 143 D63 0.04548 -0.02413 0.000001000.00000 144 D64 0.02645 -0.02091 0.000001000.00000 145 D65 -0.00071 -0.00915 0.000001000.00000 146 D66 0.01579 -0.01245 0.000001000.00000 147 D67 -0.01730 0.00808 0.000001000.00000 148 D68 -0.00080 0.00478 0.000001000.00000 149 D69 -0.06732 0.04439 0.000001000.00000 150 D70 0.01694 -0.00737 0.000001000.00000 151 D71 -0.07092 0.14996 0.000001000.00000 152 D72 -0.08312 0.04940 0.000001000.00000 153 D73 0.00114 -0.00236 0.000001000.00000 154 D74 -0.08672 0.15497 0.000001000.00000 155 D75 0.06891 -0.03528 0.000001000.00000 156 D76 0.04157 -0.01533 0.000001000.00000 157 D77 0.04885 -0.02934 0.000001000.00000 158 D78 0.06391 -0.12986 0.000001000.00000 159 D79 0.03657 -0.10991 0.000001000.00000 160 D80 0.04385 -0.12392 0.000001000.00000 161 D81 -0.01457 0.02027 0.000001000.00000 162 D82 -0.04191 0.04022 0.000001000.00000 163 D83 -0.03463 0.02621 0.000001000.00000 164 D84 -0.10932 0.08190 0.000001000.00000 165 D85 -0.10454 0.05356 0.000001000.00000 166 D86 -0.12113 0.04766 0.000001000.00000 167 D87 -0.00660 0.00026 0.000001000.00000 168 D88 -0.00398 -0.01410 0.000001000.00000 169 D89 0.01165 -0.00927 0.000001000.00000 170 D90 -0.00950 0.01675 0.000001000.00000 171 D91 -0.00688 0.00239 0.000001000.00000 172 D92 0.00876 0.00722 0.000001000.00000 173 D93 -0.02760 0.01346 0.000001000.00000 174 D94 -0.02498 -0.00090 0.000001000.00000 175 D95 -0.00934 0.00393 0.000001000.00000 176 D96 0.02674 -0.04186 0.000001000.00000 177 D97 0.04331 -0.00997 0.000001000.00000 178 D98 0.02591 -0.01912 0.000001000.00000 RFO step: Lambda0=6.640349415D-07 Lambda=-4.86803647D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01179230 RMS(Int)= 0.00019663 Iteration 2 RMS(Cart)= 0.00020123 RMS(Int)= 0.00006970 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64298 -0.00018 0.00000 -0.00216 -0.00209 2.64089 R2 2.63701 -0.00017 0.00000 -0.00302 -0.00299 2.63402 R3 2.00981 -0.00006 0.00000 -0.00025 -0.00025 2.00956 R4 2.59160 0.00202 0.00000 0.00368 0.00364 2.59524 R5 2.80027 -0.00019 0.00000 -0.00014 -0.00009 2.80018 R6 4.24804 -0.00008 0.00000 -0.01211 -0.01211 4.23593 R7 2.00941 -0.00009 0.00000 -0.00045 -0.00045 2.00896 R8 2.80099 -0.00027 0.00000 -0.00165 -0.00168 2.79930 R9 4.30574 -0.00039 0.00000 -0.00023 -0.00023 4.30551 R10 2.25090 0.00005 0.00000 0.00027 0.00023 2.25113 R11 2.25139 -0.00056 0.00000 -0.00073 -0.00061 2.25078 R12 4.99743 -0.00034 0.00000 -0.08525 -0.08517 4.91226 R13 5.44664 -0.00089 0.00000 -0.11547 -0.11559 5.33105 R14 2.58608 0.00071 0.00000 0.00138 0.00140 2.58748 R15 2.02944 -0.00001 0.00000 -0.00026 -0.00026 2.02919 R16 2.86715 -0.00032 0.00000 -0.00137 -0.00141 2.86574 R17 2.63596 0.00172 0.00000 0.00848 0.00853 2.64450 R18 2.02758 0.00012 0.00000 0.00038 0.00038 2.02796 R19 2.59867 -0.00339 0.00000 -0.01002 -0.00999 2.58868 R20 2.02788 0.00003 0.00000 0.00011 0.00011 2.02800 R21 2.03033 -0.00018 0.00000 -0.00067 -0.00067 2.02966 R22 2.87239 0.00060 0.00000 0.00092 0.00093 2.87332 R23 2.03958 0.00009 0.00000 0.00001 0.00009 2.03967 R24 2.05047 -0.00001 0.00000 0.00000 0.00000 2.05047 R25 2.95752 -0.00297 0.00000 -0.01603 -0.01610 2.94141 R26 2.03627 0.00029 0.00000 0.00164 0.00150 2.03777 R27 2.04932 0.00008 0.00000 0.00025 0.00025 2.04957 A1 1.91899 0.00080 0.00000 0.00469 0.00436 1.92335 A2 2.20420 0.00047 0.00000 0.00227 0.00230 2.20650 A3 2.08313 -0.00003 0.00000 0.00029 0.00029 2.08342 A4 1.61598 -0.00030 0.00000 -0.00559 -0.00559 1.61039 A5 1.88934 -0.00039 0.00000 -0.00110 -0.00114 1.88820 A6 1.86561 -0.00023 0.00000 0.00314 0.00312 1.86872 A7 1.66409 0.00048 0.00000 -0.00021 -0.00014 1.66395 A8 2.20870 0.00021 0.00000 0.00195 0.00198 2.21068 A9 1.88040 0.00004 0.00000 0.00104 0.00093 1.88133 A10 1.87905 -0.00032 0.00000 -0.00319 -0.00316 1.87589 A11 2.09240 -0.00017 0.00000 -0.00069 -0.00063 2.09177 A12 1.54364 0.00013 0.00000 0.00010 0.00007 1.54371 A13 1.72556 0.00000 0.00000 -0.00204 -0.00201 1.72355 A14 1.86447 -0.00031 0.00000 0.00029 0.00010 1.86457 A15 2.12964 0.00004 0.00000 -0.00165 -0.00151 2.12813 A16 2.28902 0.00026 0.00000 0.00127 0.00129 2.29031 A17 1.85875 -0.00009 0.00000 0.00184 0.00156 1.86031 A18 2.13885 -0.00018 0.00000 -0.00262 -0.00236 2.13649 A19 2.28558 0.00027 0.00000 0.00086 0.00066 2.28623 A20 1.20714 -0.00022 0.00000 0.01266 0.01266 1.21980 A21 1.00339 0.00005 0.00000 0.03080 0.03084 1.03423 A22 1.65001 0.00013 0.00000 0.00178 0.00176 1.65176 A23 1.72525 -0.00027 0.00000 -0.00444 -0.00443 1.72082 A24 1.71303 0.00004 0.00000 -0.00764 -0.00761 1.70542 A25 2.09335 0.00028 0.00000 0.00285 0.00287 2.09622 A26 2.08280 -0.00046 0.00000 0.00070 0.00068 2.08347 A27 2.02703 0.00021 0.00000 0.00074 0.00068 2.02771 A28 2.07649 -0.00027 0.00000 -0.00033 -0.00035 2.07613 A29 2.09957 -0.00004 0.00000 -0.00215 -0.00216 2.09741 A30 2.08355 0.00028 0.00000 0.00069 0.00068 2.08423 A31 2.07954 -0.00014 0.00000 -0.00250 -0.00253 2.07701 A32 2.08291 0.00057 0.00000 0.00293 0.00291 2.08582 A33 2.09499 -0.00046 0.00000 -0.00284 -0.00285 2.09213 A34 1.62638 0.00065 0.00000 0.00718 0.00719 1.63357 A35 1.71700 -0.00020 0.00000 -0.00553 -0.00556 1.71144 A36 1.73737 -0.00042 0.00000 -0.00574 -0.00573 1.73163 A37 2.09387 -0.00038 0.00000 0.00033 0.00036 2.09422 A38 2.09107 0.00003 0.00000 -0.00034 -0.00037 2.09070 A39 2.02175 0.00032 0.00000 0.00158 0.00158 2.02334 A40 1.94229 -0.00025 0.00000 -0.00583 -0.00578 1.93650 A41 1.84842 0.00038 0.00000 0.00380 0.00380 1.85221 A42 1.96235 0.00011 0.00000 0.00151 0.00150 1.96385 A43 1.85605 0.00012 0.00000 0.00104 0.00106 1.85711 A44 1.94970 0.00018 0.00000 0.00401 0.00397 1.95367 A45 1.89845 -0.00054 0.00000 -0.00461 -0.00459 1.89386 A46 2.17506 0.00035 0.00000 0.01726 0.01729 2.19235 A47 1.96343 0.00077 0.00000 0.00414 0.00417 1.96760 A48 1.95669 -0.00021 0.00000 -0.00577 -0.00567 1.95102 A49 1.84882 -0.00001 0.00000 0.00134 0.00131 1.85014 A50 1.93768 -0.00034 0.00000 0.00499 0.00480 1.94249 A51 1.89617 -0.00049 0.00000 -0.00415 -0.00411 1.89206 A52 1.85450 0.00024 0.00000 -0.00110 -0.00105 1.85346 A53 2.10210 0.00049 0.00000 0.01042 0.01046 2.11257 D1 -0.12831 0.00032 0.00000 0.04029 0.04034 -0.08797 D2 3.02312 0.00035 0.00000 0.04837 0.04841 3.07153 D3 0.15559 -0.00025 0.00000 -0.04089 -0.04094 0.11465 D4 -2.98243 -0.00052 0.00000 -0.06138 -0.06141 -3.04384 D5 0.03427 0.00000 0.00000 -0.00317 -0.00318 0.03109 D6 2.69878 0.00011 0.00000 0.00160 0.00160 2.70038 D7 -1.73846 -0.00001 0.00000 -0.00161 -0.00161 -1.74007 D8 -2.61784 -0.00006 0.00000 -0.00622 -0.00618 -2.62402 D9 0.04667 0.00006 0.00000 -0.00145 -0.00140 0.04526 D10 1.89262 -0.00006 0.00000 -0.00466 -0.00461 1.88800 D11 1.89048 -0.00035 0.00000 -0.00682 -0.00684 1.88364 D12 -1.72820 -0.00024 0.00000 -0.00205 -0.00206 -1.73026 D13 0.11775 -0.00036 0.00000 -0.00527 -0.00527 0.11248 D14 -2.81594 -0.00004 0.00000 0.02235 0.02233 -2.79361 D15 0.32167 0.00026 0.00000 0.04521 0.04522 0.36688 D16 -0.12415 0.00019 0.00000 0.02584 0.02578 -0.09837 D17 3.01345 0.00048 0.00000 0.04869 0.04867 3.06212 D18 1.79159 0.00004 0.00000 0.02890 0.02883 1.82042 D19 -1.35399 0.00034 0.00000 0.05176 0.05172 -1.30228 D20 1.14313 -0.00013 0.00000 0.00366 0.00367 1.14679 D21 -0.96740 0.00016 0.00000 0.00270 0.00270 -0.96470 D22 -3.02915 -0.00002 0.00000 0.00401 0.00396 -3.02519 D23 -1.11301 -0.00044 0.00000 0.00262 0.00261 -1.11040 D24 3.05965 -0.00016 0.00000 0.00166 0.00165 3.06129 D25 0.99789 -0.00033 0.00000 0.00297 0.00291 1.00081 D26 -3.04902 -0.00015 0.00000 0.00319 0.00320 -3.04581 D27 1.12364 0.00013 0.00000 0.00223 0.00224 1.12588 D28 -0.93811 -0.00004 0.00000 0.00353 0.00350 -0.93461 D29 0.04700 -0.00027 0.00000 -0.02347 -0.02347 0.02353 D30 -3.10567 -0.00030 0.00000 -0.03258 -0.03260 -3.13827 D31 2.74912 -0.00005 0.00000 -0.01826 -0.01827 2.73084 D32 -0.40355 -0.00008 0.00000 -0.02738 -0.02740 -0.43096 D33 -1.90528 0.00007 0.00000 -0.01947 -0.01948 -1.92476 D34 1.22524 0.00004 0.00000 -0.02858 -0.02861 1.19662 D35 0.90620 -0.00015 0.00000 0.00265 0.00265 0.90885 D36 3.02274 0.00012 0.00000 0.00516 0.00518 3.02791 D37 -1.19728 0.00029 0.00000 0.00290 0.00293 -1.19435 D38 -1.32895 -0.00036 0.00000 0.00121 0.00118 -1.32777 D39 0.78759 -0.00009 0.00000 0.00372 0.00371 0.79129 D40 2.85076 0.00008 0.00000 0.00146 0.00146 2.85222 D41 2.85955 -0.00021 0.00000 0.00201 0.00192 2.86148 D42 -1.30709 0.00006 0.00000 0.00452 0.00445 -1.30265 D43 0.75608 0.00023 0.00000 0.00226 0.00220 0.75828 D44 1.53617 -0.00008 0.00000 0.00527 0.00540 1.54156 D45 -1.59292 -0.00004 0.00000 0.01555 0.01568 -1.57724 D46 -1.35418 0.00000 0.00000 -0.00866 -0.00851 -1.36269 D47 1.79195 -0.00034 0.00000 -0.03467 -0.03450 1.75745 D48 0.74729 0.00002 0.00000 0.00914 0.00906 0.75635 D49 -1.08151 0.00016 0.00000 -0.00144 -0.00110 -1.08261 D50 -1.16896 -0.00019 0.00000 0.00087 0.00087 -1.16809 D51 1.73966 -0.00028 0.00000 -0.00777 -0.00776 1.73190 D52 -2.96548 -0.00001 0.00000 0.00438 0.00439 -2.96110 D53 -0.05686 -0.00010 0.00000 -0.00426 -0.00425 -0.06110 D54 0.61108 -0.00016 0.00000 -0.00683 -0.00682 0.60426 D55 -2.76348 -0.00025 0.00000 -0.01547 -0.01545 -2.77893 D56 -1.08920 0.00020 0.00000 0.00613 0.00613 -1.08307 D57 -3.09901 -0.00003 0.00000 0.00565 0.00563 -3.09338 D58 1.11307 0.00033 0.00000 0.00803 0.00800 1.12107 D59 -2.83302 0.00013 0.00000 0.00841 0.00844 -2.82459 D60 1.44035 -0.00010 0.00000 0.00794 0.00794 1.44828 D61 -0.63076 0.00026 0.00000 0.01032 0.01031 -0.62045 D62 0.72747 -0.00003 0.00000 -0.00290 -0.00288 0.72459 D63 -1.28235 -0.00026 0.00000 -0.00337 -0.00337 -1.28572 D64 2.92973 0.00010 0.00000 -0.00099 -0.00100 2.92872 D65 0.02786 -0.00002 0.00000 0.00181 0.00183 0.02969 D66 2.92778 -0.00022 0.00000 -0.00970 -0.00971 2.91807 D67 -2.88294 0.00011 0.00000 0.01075 0.01078 -2.87216 D68 0.01699 -0.00009 0.00000 -0.00076 -0.00076 0.01622 D69 1.18732 0.00011 0.00000 -0.00310 -0.00309 1.18423 D70 2.96000 0.00020 0.00000 -0.00518 -0.00519 2.95481 D71 -0.60863 0.00020 0.00000 -0.00063 -0.00064 -0.60927 D72 -1.71090 0.00016 0.00000 0.00769 0.00769 -1.70321 D73 0.06177 0.00026 0.00000 0.00560 0.00558 0.06736 D74 2.77633 0.00026 0.00000 0.01015 0.01014 2.78646 D75 -1.21788 -0.00025 0.00000 0.00194 0.00196 -1.21592 D76 0.98067 -0.00025 0.00000 0.00733 0.00719 0.98786 D77 2.99613 -0.00008 0.00000 0.00387 0.00383 2.99996 D78 0.51487 0.00028 0.00000 0.00685 0.00688 0.52176 D79 2.71342 0.00027 0.00000 0.01223 0.01211 2.72553 D80 -1.55431 0.00045 0.00000 0.00877 0.00875 -1.54556 D81 -3.03676 0.00012 0.00000 0.01094 0.01099 -3.02577 D82 -0.83822 0.00011 0.00000 0.01633 0.01622 -0.82200 D83 1.17724 0.00028 0.00000 0.01287 0.01286 1.19010 D84 0.56623 -0.00023 0.00000 -0.00734 -0.00737 0.55886 D85 2.57132 0.00016 0.00000 -0.00518 -0.00519 2.56612 D86 -1.64299 -0.00032 0.00000 -0.00791 -0.00791 -1.65091 D87 0.07756 0.00008 0.00000 -0.00865 -0.00866 0.06890 D88 -2.13122 0.00003 0.00000 -0.00817 -0.00822 -2.13945 D89 2.11874 0.00022 0.00000 -0.00720 -0.00721 2.11153 D90 2.27582 -0.00002 0.00000 -0.01205 -0.01206 2.26376 D91 0.06703 -0.00007 0.00000 -0.01158 -0.01162 0.05541 D92 -1.96619 0.00012 0.00000 -0.01060 -0.01061 -1.97680 D93 -1.96393 -0.00011 0.00000 -0.01130 -0.01130 -1.97524 D94 2.11047 -0.00016 0.00000 -0.01083 -0.01086 2.09961 D95 0.07724 0.00003 0.00000 -0.00985 -0.00985 0.06739 D96 -0.25877 -0.00011 0.00000 -0.00125 -0.00128 -0.26004 D97 1.95373 0.00048 0.00000 0.00371 0.00365 1.95738 D98 -2.27077 -0.00014 0.00000 0.00076 0.00066 -2.27011 Item Value Threshold Converged? Maximum Force 0.003394 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.084687 0.001800 NO RMS Displacement 0.011764 0.001200 NO Predicted change in Energy=-2.555944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.938740 0.169104 0.410658 2 6 0 0.280809 0.700101 -1.101677 3 1 0 -0.088458 1.285262 -1.909190 4 6 0 0.362488 -0.670118 -1.058140 5 1 0 0.094195 -1.346944 -1.832799 6 6 0 1.437906 -1.029398 -0.104868 7 6 0 1.341159 1.254599 -0.227666 8 8 0 1.857054 -2.088846 0.242914 9 8 0 1.678555 2.378878 -0.025703 10 6 0 -1.425358 -1.424709 0.135675 11 6 0 -2.350047 -0.734668 -0.601616 12 6 0 -2.359156 0.663347 -0.539885 13 6 0 -1.420764 1.300411 0.228303 14 1 0 -1.289519 -2.478358 -0.020588 15 1 0 -2.902074 -1.231692 -1.376139 16 1 0 -2.929679 1.220463 -1.258088 17 1 0 -1.300341 2.365204 0.155520 18 6 0 -1.005438 -0.889756 1.491115 19 1 0 -0.074709 -1.333762 1.809855 20 1 0 -1.761133 -1.224089 2.194330 21 6 0 -0.950288 0.665375 1.527261 22 1 0 0.028734 1.016020 1.812546 23 1 0 -1.632231 1.014494 2.294979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.306046 0.000000 3 H 3.276741 1.063414 0.000000 4 C 2.312192 1.373341 2.179713 0.000000 5 H 3.276255 2.181686 2.639641 1.063095 0.000000 6 C 1.397500 2.307307 3.308023 1.481328 2.211819 7 C 1.393865 1.481791 2.207322 2.313443 3.301423 8 O 2.265645 3.474290 4.449851 2.437060 2.822530 9 O 2.267423 2.435099 2.804613 3.477691 4.433683 10 C 3.732694 2.992802 3.648659 2.278376 2.487966 11 C 4.498354 3.038096 3.302219 2.751441 2.804463 12 C 4.429415 2.699329 2.723571 3.074746 3.425175 13 C 3.549560 2.241556 2.518759 2.952611 3.681268 14 H 4.197223 3.706384 4.378835 2.659958 2.545363 15 H 5.346807 3.733349 3.812562 3.327740 3.033059 16 H 5.252768 3.256144 2.915590 3.801663 4.008202 17 H 3.921683 2.617852 2.626396 3.667581 4.436010 18 C 3.310098 3.302218 4.139278 2.901408 3.530810 19 H 2.875819 3.569315 4.548710 2.976065 3.646592 20 H 4.337226 4.328475 5.092500 3.923673 4.435662 21 C 3.136809 2.903122 3.596693 3.192369 4.053440 22 H 2.516084 2.942115 3.733301 3.345936 4.344700 23 H 4.125188 3.910989 4.486823 4.249733 5.059198 6 7 8 9 10 6 C 0.000000 7 C 2.289340 0.000000 8 O 1.191246 3.415584 0.000000 9 O 3.417678 1.191062 4.479350 0.000000 10 C 2.900415 3.868375 3.350642 4.911985 0.000000 11 C 3.831737 4.209753 4.499636 5.124010 1.369235 12 C 4.179988 3.760238 5.095465 4.417074 2.385023 13 C 3.702838 2.799684 4.715016 3.291412 2.726698 14 H 3.089569 4.571467 3.181521 5.692296 1.073800 15 H 4.526862 5.050312 5.099543 5.986823 2.122151 16 H 5.046542 4.393517 6.009771 4.908820 3.347013 17 H 4.369109 2.890986 5.460343 2.984435 3.792027 18 C 2.921744 3.613721 3.345098 4.493164 1.516485 19 H 2.459025 3.585496 2.599454 4.497433 2.152999 20 H 3.944370 4.651255 4.200845 5.453565 2.095484 21 C 3.352546 2.945790 4.137203 3.501229 2.555515 22 H 3.137829 2.437590 3.930228 2.821073 3.299005 23 H 4.400283 3.906716 5.100666 4.267132 3.264216 11 12 13 14 15 11 C 0.000000 12 C 1.399407 0.000000 13 C 2.386185 1.369870 0.000000 14 H 2.121972 3.359181 3.789231 0.000000 15 H 1.073151 2.141320 3.343660 2.447862 0.000000 16 H 2.142305 1.073169 2.119569 4.231171 2.455151 17 H 3.359218 2.121555 1.074050 4.846775 4.224830 18 C 2.492298 2.893033 2.562035 2.211245 3.454750 19 H 3.369164 3.837762 3.354406 2.477173 4.260864 20 H 2.898907 3.375793 3.217796 2.588719 3.748340 21 C 2.907157 2.501600 1.520496 3.520507 3.979706 22 H 3.814666 3.370508 2.166044 4.160390 4.879503 23 H 3.459059 2.947572 2.097049 4.204678 4.487199 16 17 18 19 20 16 H 0.000000 17 H 2.442020 0.000000 18 C 3.964070 3.530658 0.000000 19 H 4.907871 4.233361 1.079348 0.000000 20 H 4.388682 4.153565 1.085064 1.733169 0.000000 21 C 3.461832 2.212155 1.556529 2.200692 2.161603 22 H 4.268816 2.516440 2.191988 2.352059 2.892658 23 H 3.788150 2.551834 2.159915 2.859287 2.244549 21 22 23 21 C 0.000000 22 H 1.078343 0.000000 23 H 1.084583 1.729609 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.984834 0.119801 0.378736 2 6 0 -0.428080 -0.718009 -1.101952 3 1 0 -0.145233 -1.401556 -1.865896 4 6 0 -0.343989 0.651477 -1.161127 5 1 0 -0.009371 1.231821 -1.986598 6 6 0 -1.352459 1.207576 -0.229421 7 6 0 -1.532579 -1.074144 -0.180565 8 8 0 -1.635570 2.332704 0.040768 9 8 0 -1.999046 -2.131366 0.108088 10 6 0 1.541164 1.270427 -0.041264 11 6 0 2.363925 0.421081 -0.731538 12 6 0 2.206220 -0.959371 -0.564749 13 6 0 1.211106 -1.419803 0.256405 14 1 0 1.530169 2.318332 -0.275404 15 1 0 2.958610 0.789138 -1.545503 16 1 0 2.693695 -1.632897 -1.243293 17 1 0 0.962568 -2.464666 0.264957 18 6 0 1.082755 0.891751 1.353796 19 1 0 0.217488 1.467364 1.645301 20 1 0 1.884740 1.183264 2.024024 21 6 0 0.841982 -0.638352 1.507401 22 1 0 -0.167148 -0.846003 1.825773 23 1 0 1.489812 -1.009714 2.293993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2058276 0.8961334 0.6832652 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7451620561 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001828 0.002384 -0.004082 Ang= -0.58 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603373112 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000330517 -0.000223016 0.000283131 2 6 0.000726640 -0.000190403 -0.000431468 3 1 -0.000029799 0.000004503 -0.000006622 4 6 -0.000118029 0.000193346 -0.000503309 5 1 -0.000231609 -0.000170360 0.000080161 6 6 0.000366857 0.000248343 0.000216115 7 6 -0.000224513 0.000085414 0.000455506 8 8 0.000106454 -0.000326354 -0.000349435 9 8 0.000002022 0.000004311 0.000078451 10 6 -0.000117686 0.000629539 -0.000347041 11 6 -0.000040628 0.000969275 0.000348423 12 6 -0.000788208 -0.001888172 -0.000816409 13 6 0.000572490 0.000295887 0.000758536 14 1 -0.000072780 0.000018937 -0.000067247 15 1 -0.000128721 0.000175446 0.000033941 16 1 -0.000030327 -0.000299208 -0.000209076 17 1 0.000016858 0.000045753 0.000144641 18 6 -0.000136237 -0.001147036 0.000280914 19 1 0.000084748 0.000290847 0.000098650 20 1 0.000091172 -0.000279231 -0.000052269 21 6 0.000124900 0.001113401 0.000505695 22 1 0.000207907 0.000248642 -0.000386010 23 1 -0.000050994 0.000200137 -0.000115280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888172 RMS 0.000437651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001412907 RMS 0.000203102 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 17 18 19 20 21 22 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 --- -0.07146 0.00381 0.00629 0.00722 0.01074 Eigenvalues --- 0.01276 0.01497 0.01523 0.02032 0.02351 Eigenvalues --- 0.02538 0.02690 0.02879 0.03033 0.03503 Eigenvalues --- 0.03603 0.03749 0.04620 0.04889 0.05214 Eigenvalues --- 0.05536 0.06459 0.06860 0.06960 0.07029 Eigenvalues --- 0.07372 0.08063 0.08633 0.09380 0.09960 Eigenvalues --- 0.10245 0.10679 0.11926 0.14265 0.15435 Eigenvalues --- 0.15697 0.16506 0.18391 0.18834 0.19535 Eigenvalues --- 0.22176 0.23588 0.25202 0.27857 0.28111 Eigenvalues --- 0.29658 0.30422 0.32876 0.34094 0.34668 Eigenvalues --- 0.35825 0.35829 0.35886 0.35900 0.36027 Eigenvalues --- 0.36041 0.37062 0.37073 0.41457 0.54096 Eigenvalues --- 0.56942 1.00456 1.032821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D74 1 0.53136 0.50337 0.21137 -0.15920 0.15551 D71 D54 D78 D6 D61 1 0.14979 -0.13457 -0.13085 0.12958 0.12725 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05285 0.01374 -0.00024 -0.07146 2 R2 0.05027 0.01044 -0.00031 0.00381 3 R3 0.00356 -0.00470 0.00003 0.00629 4 R4 0.02604 -0.10514 0.00014 0.00722 5 R5 0.00435 -0.00564 -0.00023 0.01074 6 R6 -0.34661 0.50337 -0.00006 0.01276 7 R7 0.00363 -0.00541 -0.00021 0.01497 8 R8 0.00641 -0.00442 -0.00040 0.01523 9 R9 -0.37945 0.53136 -0.00019 0.02032 10 R10 0.00121 -0.00209 0.00000 0.02351 11 R11 0.00911 -0.00315 0.00012 0.02538 12 R12 0.31080 0.00834 0.00019 0.02690 13 R13 0.23310 0.10089 0.00012 0.02879 14 R14 0.04672 -0.09410 -0.00003 0.03033 15 R15 0.00122 -0.00280 -0.00003 0.03503 16 R16 0.00500 -0.00384 -0.00010 0.03603 17 R17 -0.23526 0.21137 0.00012 0.03749 18 R18 -0.00038 0.00369 -0.00026 0.04620 19 R19 0.04572 -0.10367 0.00002 0.04889 20 R20 -0.00039 0.00353 0.00012 0.05214 21 R21 0.00117 -0.00412 0.00007 0.05536 22 R22 0.01070 0.00011 0.00001 0.06459 23 R23 -0.00119 -0.00017 -0.00021 0.06860 24 R24 -0.00074 0.00236 0.00014 0.06960 25 R25 -0.17305 0.03147 0.00019 0.07029 26 R26 -0.00319 0.00148 -0.00004 0.07372 27 R27 -0.00065 0.00196 -0.00033 0.08063 28 A1 0.03757 -0.02537 -0.00041 0.08633 29 A2 0.02727 0.04272 -0.00008 0.09380 30 A3 -0.10786 -0.00254 0.00050 0.09960 31 A4 -0.00412 -0.08445 0.00034 0.10245 32 A5 0.02457 0.01798 0.00030 0.10679 33 A6 0.04309 -0.00563 -0.00005 0.11926 34 A7 0.07077 -0.02799 0.00001 0.14265 35 A8 0.02561 0.03449 0.00009 0.15435 36 A9 0.01763 0.01556 0.00057 0.15697 37 A10 0.00708 -0.00148 0.00079 0.16506 38 A11 -0.09887 0.00840 -0.00009 0.18391 39 A12 0.02173 -0.08688 -0.00012 0.18834 40 A13 0.08343 -0.03178 -0.00032 0.19535 41 A14 -0.04587 -0.00262 0.00058 0.22176 42 A15 0.04379 -0.01042 -0.00015 0.23588 43 A16 0.00076 0.01270 0.00017 0.25202 44 A17 -0.05043 -0.00216 -0.00014 0.27857 45 A18 0.04904 -0.00901 -0.00123 0.28111 46 A19 0.00015 0.01120 -0.00027 0.29658 47 A20 -0.09005 0.05356 0.00037 0.30422 48 A21 -0.04444 0.01642 0.00012 0.32876 49 A22 0.02480 -0.05712 0.00064 0.34094 50 A23 0.02822 -0.00699 0.00114 0.34668 51 A24 0.02734 -0.07191 0.00000 0.35825 52 A25 0.04924 0.01850 0.00003 0.35829 53 A26 -0.11699 0.03275 -0.00006 0.35886 54 A27 0.03385 0.00488 0.00023 0.35900 55 A28 0.04427 0.00978 -0.00008 0.36027 56 A29 -0.01586 -0.00064 0.00014 0.36041 57 A30 -0.02456 -0.01400 0.00000 0.37062 58 A31 0.04336 0.01841 0.00006 0.37073 59 A32 -0.02339 -0.01461 -0.00085 0.41457 60 A33 -0.01591 -0.00462 -0.00003 0.54096 61 A34 0.01294 -0.05294 0.00016 0.56942 62 A35 0.05638 -0.01987 0.00023 1.00456 63 A36 0.01373 -0.06814 0.00011 1.03282 64 A37 0.05220 0.01077 0.000001000.00000 65 A38 -0.12271 0.03125 0.000001000.00000 66 A39 0.03631 0.01572 0.000001000.00000 67 A40 0.00194 -0.00293 0.000001000.00000 68 A41 0.00216 -0.02281 0.000001000.00000 69 A42 0.02899 0.03000 0.000001000.00000 70 A43 0.00066 0.00081 0.000001000.00000 71 A44 -0.03459 -0.00521 0.000001000.00000 72 A45 0.00132 -0.00257 0.000001000.00000 73 A46 -0.06381 0.06113 0.000001000.00000 74 A47 0.03725 0.02630 0.000001000.00000 75 A48 0.00314 -0.00550 0.000001000.00000 76 A49 -0.00380 -0.01507 0.000001000.00000 77 A50 -0.04439 0.00078 0.000001000.00000 78 A51 0.00151 -0.00759 0.000001000.00000 79 A52 0.00671 -0.00170 0.000001000.00000 80 A53 -0.07901 0.05313 0.000001000.00000 81 D1 -0.14697 0.03441 0.000001000.00000 82 D2 -0.07888 0.05188 0.000001000.00000 83 D3 0.14207 -0.03155 0.000001000.00000 84 D4 0.07357 -0.02991 0.000001000.00000 85 D5 -0.00541 -0.00121 0.000001000.00000 86 D6 -0.15691 0.12958 0.000001000.00000 87 D7 -0.05232 0.09954 0.000001000.00000 88 D8 0.14633 -0.12418 0.000001000.00000 89 D9 -0.00516 0.00661 0.000001000.00000 90 D10 0.09942 -0.02343 0.000001000.00000 91 D11 0.04049 -0.09746 0.000001000.00000 92 D12 -0.11100 0.03333 0.000001000.00000 93 D13 -0.00642 0.00329 0.000001000.00000 94 D14 0.01884 -0.11417 0.000001000.00000 95 D15 0.09487 -0.11571 0.000001000.00000 96 D16 -0.07978 0.01287 0.000001000.00000 97 D17 -0.00376 0.01133 0.000001000.00000 98 D18 -0.00096 0.00002 0.000001000.00000 99 D19 0.07507 -0.00152 0.000001000.00000 100 D20 0.11575 -0.00954 0.000001000.00000 101 D21 0.05084 -0.00666 0.000001000.00000 102 D22 -0.00503 -0.00107 0.000001000.00000 103 D23 0.07478 -0.01809 0.000001000.00000 104 D24 0.00986 -0.01521 0.000001000.00000 105 D25 -0.04601 -0.00962 0.000001000.00000 106 D26 0.01338 -0.02588 0.000001000.00000 107 D27 -0.05154 -0.02300 0.000001000.00000 108 D28 -0.10741 -0.01742 0.000001000.00000 109 D29 0.09121 -0.02372 0.000001000.00000 110 D30 0.01491 -0.04378 0.000001000.00000 111 D31 -0.01117 0.10470 0.000001000.00000 112 D32 -0.08747 0.08463 0.000001000.00000 113 D33 0.04443 -0.01375 0.000001000.00000 114 D34 -0.03187 -0.03382 0.000001000.00000 115 D35 -0.04835 -0.00088 0.000001000.00000 116 D36 0.01321 0.00389 0.000001000.00000 117 D37 0.06161 -0.01020 0.000001000.00000 118 D38 -0.08549 -0.00453 0.000001000.00000 119 D39 -0.02394 0.00025 0.000001000.00000 120 D40 0.02447 -0.01384 0.000001000.00000 121 D41 0.00638 0.00288 0.000001000.00000 122 D42 0.06794 0.00765 0.000001000.00000 123 D43 0.11634 -0.00644 0.000001000.00000 124 D44 -0.04972 0.00051 0.000001000.00000 125 D45 0.03728 0.02301 0.000001000.00000 126 D46 0.00955 0.00138 0.000001000.00000 127 D47 -0.07775 0.00324 0.000001000.00000 128 D48 0.09558 -0.00341 0.000001000.00000 129 D49 -0.03423 -0.04478 0.000001000.00000 130 D50 0.04141 -0.02355 0.000001000.00000 131 D51 0.05607 -0.04818 0.000001000.00000 132 D52 -0.01751 0.01570 0.000001000.00000 133 D53 -0.00285 -0.00893 0.000001000.00000 134 D54 0.06476 -0.13457 0.000001000.00000 135 D55 0.07942 -0.15920 0.000001000.00000 136 D56 -0.00901 0.01118 0.000001000.00000 137 D57 -0.01197 0.02443 0.000001000.00000 138 D58 -0.03102 0.02528 0.000001000.00000 139 D59 -0.02688 0.11315 0.000001000.00000 140 D60 -0.02984 0.12641 0.000001000.00000 141 D61 -0.04889 0.12725 0.000001000.00000 142 D62 0.04672 -0.03427 0.000001000.00000 143 D63 0.04376 -0.02102 0.000001000.00000 144 D64 0.02472 -0.02017 0.000001000.00000 145 D65 -0.00035 -0.00877 0.000001000.00000 146 D66 0.01521 -0.01302 0.000001000.00000 147 D67 -0.01603 0.01382 0.000001000.00000 148 D68 -0.00047 0.00958 0.000001000.00000 149 D69 -0.06700 0.04441 0.000001000.00000 150 D70 0.01613 -0.00872 0.000001000.00000 151 D71 -0.06701 0.14979 0.000001000.00000 152 D72 -0.08156 0.05013 0.000001000.00000 153 D73 0.00157 -0.00299 0.000001000.00000 154 D74 -0.08156 0.15551 0.000001000.00000 155 D75 0.06779 -0.03504 0.000001000.00000 156 D76 0.04036 -0.01734 0.000001000.00000 157 D77 0.04774 -0.03084 0.000001000.00000 158 D78 0.05940 -0.13085 0.000001000.00000 159 D79 0.03197 -0.11315 0.000001000.00000 160 D80 0.03935 -0.12664 0.000001000.00000 161 D81 -0.01472 0.02008 0.000001000.00000 162 D82 -0.04215 0.03778 0.000001000.00000 163 D83 -0.03477 0.02428 0.000001000.00000 164 D84 -0.10792 0.07672 0.000001000.00000 165 D85 -0.10401 0.04870 0.000001000.00000 166 D86 -0.12111 0.04321 0.000001000.00000 167 D87 -0.00528 0.00098 0.000001000.00000 168 D88 -0.00317 -0.01318 0.000001000.00000 169 D89 0.01288 -0.00701 0.000001000.00000 170 D90 -0.00733 0.01672 0.000001000.00000 171 D91 -0.00523 0.00256 0.000001000.00000 172 D92 0.01083 0.00873 0.000001000.00000 173 D93 -0.02585 0.01307 0.000001000.00000 174 D94 -0.02374 -0.00109 0.000001000.00000 175 D95 -0.00769 0.00509 0.000001000.00000 176 D96 0.02854 -0.04153 0.000001000.00000 177 D97 0.04549 -0.01012 0.000001000.00000 178 D98 0.02760 -0.01981 0.000001000.00000 RFO step: Lambda0=8.316820372D-07 Lambda=-8.45128109D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00770918 RMS(Int)= 0.00003780 Iteration 2 RMS(Cart)= 0.00004048 RMS(Int)= 0.00001422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64089 -0.00001 0.00000 -0.00012 -0.00010 2.64079 R2 2.63402 0.00021 0.00000 -0.00002 -0.00001 2.63401 R3 2.00956 0.00002 0.00000 -0.00003 -0.00003 2.00953 R4 2.59524 -0.00024 0.00000 0.00113 0.00112 2.59636 R5 2.80018 0.00019 0.00000 0.00025 0.00024 2.80042 R6 4.23593 0.00027 0.00000 0.00196 0.00194 4.23787 R7 2.00896 0.00011 0.00000 0.00020 0.00020 2.00916 R8 2.79930 0.00021 0.00000 0.00042 0.00043 2.79973 R9 4.30551 0.00015 0.00000 0.00436 0.00436 4.30986 R10 2.25113 0.00012 0.00000 0.00016 0.00016 2.25129 R11 2.25078 0.00021 0.00000 0.00024 0.00027 2.25105 R12 4.91226 0.00013 0.00000 -0.00972 -0.00971 4.90255 R13 5.33105 -0.00032 0.00000 -0.03293 -0.03293 5.29812 R14 2.58748 -0.00009 0.00000 -0.00096 -0.00095 2.58653 R15 2.02919 -0.00002 0.00000 0.00001 0.00001 2.02920 R16 2.86574 0.00024 0.00000 0.00043 0.00042 2.86616 R17 2.64450 -0.00136 0.00000 -0.00612 -0.00612 2.63838 R18 2.02796 -0.00004 0.00000 -0.00006 -0.00006 2.02790 R19 2.58868 0.00141 0.00000 0.00455 0.00455 2.59323 R20 2.02800 0.00000 0.00000 0.00003 0.00003 2.02803 R21 2.02966 0.00004 0.00000 0.00014 0.00014 2.02980 R22 2.87332 -0.00012 0.00000 0.00051 0.00051 2.87384 R23 2.03967 0.00004 0.00000 0.00009 0.00009 2.03976 R24 2.05047 -0.00001 0.00000 -0.00006 -0.00006 2.05041 R25 2.94141 0.00095 0.00000 0.00718 0.00717 2.94859 R26 2.03777 0.00000 0.00000 0.00038 0.00037 2.03814 R27 2.04957 0.00001 0.00000 0.00001 0.00001 2.04957 A1 1.92335 0.00003 0.00000 0.00130 0.00131 1.92466 A2 2.20650 -0.00017 0.00000 0.00063 0.00062 2.20712 A3 2.08342 0.00008 0.00000 0.00106 0.00105 2.08447 A4 1.61039 0.00007 0.00000 -0.00269 -0.00267 1.60772 A5 1.88820 0.00015 0.00000 0.00111 0.00111 1.88931 A6 1.86872 -0.00005 0.00000 -0.00073 -0.00076 1.86797 A7 1.66395 -0.00013 0.00000 -0.00227 -0.00228 1.66168 A8 2.21068 -0.00001 0.00000 0.00197 0.00197 2.21265 A9 1.88133 -0.00002 0.00000 -0.00065 -0.00066 1.88067 A10 1.87589 0.00003 0.00000 0.00053 0.00051 1.87641 A11 2.09177 0.00004 0.00000 0.00069 0.00069 2.09247 A12 1.54371 -0.00003 0.00000 -0.00221 -0.00220 1.54151 A13 1.72355 0.00000 0.00000 -0.00256 -0.00255 1.72100 A14 1.86457 0.00000 0.00000 -0.00019 -0.00022 1.86435 A15 2.12813 0.00016 0.00000 0.00104 0.00102 2.12914 A16 2.29031 -0.00016 0.00000 -0.00104 -0.00103 2.28928 A17 1.86031 -0.00015 0.00000 -0.00083 -0.00087 1.85944 A18 2.13649 0.00015 0.00000 0.00124 0.00125 2.13774 A19 2.28623 0.00000 0.00000 -0.00030 -0.00030 2.28594 A20 1.21980 0.00000 0.00000 -0.00182 -0.00184 1.21796 A21 1.03423 0.00007 0.00000 0.00799 0.00798 1.04222 A22 1.65176 0.00012 0.00000 0.00180 0.00179 1.65356 A23 1.72082 -0.00006 0.00000 -0.00118 -0.00117 1.71965 A24 1.70542 0.00002 0.00000 -0.00111 -0.00113 1.70428 A25 2.09622 -0.00011 0.00000 -0.00101 -0.00101 2.09521 A26 2.08347 0.00017 0.00000 0.00193 0.00194 2.08541 A27 2.02771 -0.00010 0.00000 -0.00072 -0.00073 2.02698 A28 2.07613 0.00023 0.00000 0.00064 0.00060 2.07673 A29 2.09741 0.00008 0.00000 0.00048 0.00048 2.09790 A30 2.08423 -0.00032 0.00000 -0.00256 -0.00255 2.08168 A31 2.07701 -0.00001 0.00000 0.00089 0.00086 2.07787 A32 2.08582 -0.00034 0.00000 -0.00307 -0.00305 2.08277 A33 2.09213 0.00035 0.00000 0.00164 0.00165 2.09379 A34 1.63357 -0.00007 0.00000 -0.00081 -0.00080 1.63277 A35 1.71144 -0.00002 0.00000 -0.00174 -0.00175 1.70969 A36 1.73163 0.00010 0.00000 -0.00005 -0.00006 1.73157 A37 2.09422 0.00018 0.00000 0.00100 0.00101 2.09523 A38 2.09070 0.00002 0.00000 0.00157 0.00155 2.09226 A39 2.02334 -0.00020 0.00000 -0.00148 -0.00147 2.02187 A40 1.93650 0.00009 0.00000 -0.00021 -0.00022 1.93628 A41 1.85221 -0.00005 0.00000 -0.00035 -0.00034 1.85188 A42 1.96385 -0.00019 0.00000 -0.00158 -0.00160 1.96224 A43 1.85711 -0.00007 0.00000 -0.00083 -0.00083 1.85628 A44 1.95367 0.00005 0.00000 0.00131 0.00132 1.95499 A45 1.89386 0.00017 0.00000 0.00167 0.00168 1.89554 A46 2.19235 -0.00003 0.00000 0.00362 0.00357 2.19592 A47 1.96760 -0.00027 0.00000 -0.00144 -0.00145 1.96615 A48 1.95102 0.00001 0.00000 0.00079 0.00081 1.95183 A49 1.85014 0.00000 0.00000 -0.00114 -0.00114 1.84899 A50 1.94249 0.00013 0.00000 0.00071 0.00068 1.94317 A51 1.89206 0.00016 0.00000 0.00110 0.00111 1.89317 A52 1.85346 -0.00002 0.00000 -0.00001 0.00001 1.85346 A53 2.11257 0.00012 0.00000 0.00342 0.00338 2.11595 D1 -0.08797 -0.00014 0.00000 -0.00076 -0.00075 -0.08872 D2 3.07153 -0.00008 0.00000 0.00884 0.00886 3.08039 D3 0.11465 0.00005 0.00000 -0.00500 -0.00501 0.10964 D4 -3.04384 0.00012 0.00000 0.00108 0.00107 -3.04277 D5 0.03109 0.00001 0.00000 -0.00775 -0.00775 0.02334 D6 2.70038 0.00003 0.00000 -0.00324 -0.00323 2.69714 D7 -1.74007 0.00003 0.00000 -0.00618 -0.00618 -1.74624 D8 -2.62402 -0.00015 0.00000 -0.01409 -0.01411 -2.63813 D9 0.04526 -0.00013 0.00000 -0.00958 -0.00958 0.03568 D10 1.88800 -0.00013 0.00000 -0.01252 -0.01253 1.87548 D11 1.88364 -0.00003 0.00000 -0.01168 -0.01168 1.87196 D12 -1.73026 -0.00002 0.00000 -0.00718 -0.00716 -1.73742 D13 0.11248 -0.00002 0.00000 -0.01011 -0.01010 0.10238 D14 -2.79361 0.00000 0.00000 0.00359 0.00358 -2.79002 D15 0.36688 -0.00008 0.00000 -0.00323 -0.00322 0.36366 D16 -0.09837 0.00006 0.00000 0.00926 0.00927 -0.08910 D17 3.06212 -0.00002 0.00000 0.00244 0.00246 3.06458 D18 1.82042 -0.00002 0.00000 0.00785 0.00782 1.82825 D19 -1.30228 -0.00010 0.00000 0.00103 0.00102 -1.30126 D20 1.14679 0.00013 0.00000 0.00865 0.00866 1.15545 D21 -0.96470 -0.00005 0.00000 0.00807 0.00807 -0.95663 D22 -3.02519 0.00015 0.00000 0.01007 0.01006 -3.01512 D23 -1.11040 0.00030 0.00000 0.00934 0.00935 -1.10105 D24 3.06129 0.00013 0.00000 0.00876 0.00876 3.07005 D25 1.00081 0.00032 0.00000 0.01077 0.01076 1.01156 D26 -3.04581 0.00020 0.00000 0.00914 0.00916 -3.03666 D27 1.12588 0.00003 0.00000 0.00856 0.00856 1.13444 D28 -0.93461 0.00022 0.00000 0.01057 0.01056 -0.92405 D29 0.02353 0.00017 0.00000 0.00661 0.00660 0.03014 D30 -3.13827 0.00011 0.00000 -0.00419 -0.00420 3.14072 D31 2.73084 0.00017 0.00000 0.01120 0.01120 2.74205 D32 -0.43096 0.00011 0.00000 0.00040 0.00040 -0.43056 D33 -1.92476 0.00015 0.00000 0.00726 0.00727 -1.91749 D34 1.19662 0.00009 0.00000 -0.00354 -0.00353 1.19309 D35 0.90885 0.00005 0.00000 0.00790 0.00789 0.91674 D36 3.02791 -0.00004 0.00000 0.00704 0.00704 3.03495 D37 -1.19435 -0.00016 0.00000 0.00574 0.00574 -1.18861 D38 -1.32777 0.00006 0.00000 0.00651 0.00650 -1.32127 D39 0.79129 -0.00003 0.00000 0.00565 0.00565 0.79695 D40 2.85222 -0.00014 0.00000 0.00435 0.00435 2.85657 D41 2.86148 0.00003 0.00000 0.00632 0.00630 2.86777 D42 -1.30265 -0.00006 0.00000 0.00546 0.00545 -1.29720 D43 0.75828 -0.00017 0.00000 0.00416 0.00414 0.76242 D44 1.54156 -0.00014 0.00000 -0.01446 -0.01446 1.52711 D45 -1.57724 -0.00007 0.00000 -0.00227 -0.00225 -1.57949 D46 -1.36269 -0.00002 0.00000 -0.00799 -0.00799 -1.37068 D47 1.75745 0.00007 0.00000 -0.00026 -0.00027 1.75718 D48 0.75635 0.00015 0.00000 0.01534 0.01536 0.77171 D49 -1.08261 0.00007 0.00000 0.01184 0.01183 -1.07078 D50 -1.16809 0.00007 0.00000 0.00917 0.00920 -1.15889 D51 1.73190 -0.00002 0.00000 0.00204 0.00206 1.73396 D52 -2.96110 0.00008 0.00000 0.00968 0.00969 -2.95141 D53 -0.06110 0.00000 0.00000 0.00255 0.00255 -0.05855 D54 0.60426 0.00019 0.00000 0.00933 0.00933 0.61359 D55 -2.77893 0.00011 0.00000 0.00220 0.00219 -2.77674 D56 -1.08307 0.00010 0.00000 0.00636 0.00636 -1.07671 D57 -3.09338 0.00017 0.00000 0.00764 0.00763 -3.08575 D58 1.12107 0.00010 0.00000 0.00670 0.00669 1.12776 D59 -2.82459 -0.00009 0.00000 0.00446 0.00448 -2.82011 D60 1.44828 -0.00002 0.00000 0.00574 0.00575 1.45404 D61 -0.62045 -0.00009 0.00000 0.00480 0.00481 -0.61564 D62 0.72459 0.00002 0.00000 0.00423 0.00422 0.72882 D63 -1.28572 0.00009 0.00000 0.00550 0.00550 -1.28022 D64 2.92872 0.00002 0.00000 0.00456 0.00456 2.93328 D65 0.02969 -0.00010 0.00000 -0.01628 -0.01628 0.01341 D66 2.91807 -0.00006 0.00000 -0.01842 -0.01842 2.89965 D67 -2.87216 -0.00007 0.00000 -0.00963 -0.00963 -2.88179 D68 0.01622 -0.00003 0.00000 -0.01177 -0.01177 0.00445 D69 1.18423 0.00002 0.00000 0.01004 0.01003 1.19426 D70 2.95481 -0.00001 0.00000 0.00770 0.00769 2.96249 D71 -0.60927 -0.00006 0.00000 0.01028 0.01028 -0.59899 D72 -1.70321 0.00009 0.00000 0.01289 0.01288 -1.69033 D73 0.06736 0.00006 0.00000 0.01054 0.01054 0.07790 D74 2.78646 0.00001 0.00000 0.01312 0.01313 2.79960 D75 -1.21592 -0.00004 0.00000 0.00314 0.00314 -1.21278 D76 0.98786 -0.00006 0.00000 0.00358 0.00355 0.99141 D77 2.99996 -0.00008 0.00000 0.00331 0.00330 3.00326 D78 0.52176 -0.00005 0.00000 0.00256 0.00256 0.52432 D79 2.72553 -0.00008 0.00000 0.00300 0.00297 2.72850 D80 -1.54556 -0.00009 0.00000 0.00274 0.00273 -1.54283 D81 -3.02577 -0.00001 0.00000 0.00559 0.00559 -3.02018 D82 -0.82200 -0.00004 0.00000 0.00602 0.00601 -0.81599 D83 1.19010 -0.00005 0.00000 0.00576 0.00576 1.19586 D84 0.55886 -0.00012 0.00000 -0.01349 -0.01350 0.54536 D85 2.56612 -0.00018 0.00000 -0.01447 -0.01447 2.55165 D86 -1.65091 0.00002 0.00000 -0.01224 -0.01222 -1.66312 D87 0.06890 -0.00008 0.00000 -0.00996 -0.00995 0.05895 D88 -2.13945 0.00001 0.00000 -0.01045 -0.01043 -2.14988 D89 2.11153 -0.00014 0.00000 -0.01150 -0.01150 2.10003 D90 2.26376 -0.00006 0.00000 -0.01045 -0.01046 2.25329 D91 0.05541 0.00003 0.00000 -0.01094 -0.01095 0.04446 D92 -1.97680 -0.00012 0.00000 -0.01200 -0.01201 -1.98881 D93 -1.97524 -0.00001 0.00000 -0.00966 -0.00966 -1.98489 D94 2.09961 0.00008 0.00000 -0.01015 -0.01014 2.08946 D95 0.06739 -0.00008 0.00000 -0.01121 -0.01121 0.05618 D96 -0.26004 0.00005 0.00000 -0.00836 -0.00839 -0.26843 D97 1.95738 -0.00020 0.00000 -0.00909 -0.00915 1.94823 D98 -2.27011 0.00006 0.00000 -0.00740 -0.00744 -2.27755 Item Value Threshold Converged? Maximum Force 0.001413 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.037591 0.001800 NO RMS Displacement 0.007706 0.001200 NO Predicted change in Energy=-4.229683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.937319 0.159878 0.411927 2 6 0 0.284064 0.702939 -1.100261 3 1 0 -0.082324 1.293572 -1.905075 4 6 0 0.360841 -0.668336 -1.062792 5 1 0 0.085132 -1.342683 -1.837152 6 6 0 1.437562 -1.034760 -0.113368 7 6 0 1.339608 1.251161 -0.216313 8 8 0 1.850886 -2.097567 0.231412 9 8 0 1.676714 2.374110 -0.005811 10 6 0 -1.424875 -1.423021 0.138532 11 6 0 -2.353619 -0.736215 -0.595740 12 6 0 -2.358654 0.659044 -0.545572 13 6 0 -1.422781 1.301537 0.225464 14 1 0 -1.288103 -2.476562 -0.017669 15 1 0 -2.909490 -1.235565 -1.365959 16 1 0 -2.921349 1.209338 -1.275148 17 1 0 -1.303169 2.366328 0.150247 18 6 0 -0.998581 -0.887344 1.491944 19 1 0 -0.063414 -1.327048 1.803747 20 1 0 -1.747268 -1.227618 2.199741 21 6 0 -0.952273 0.671892 1.527349 22 1 0 0.023658 1.029029 1.815888 23 1 0 -1.639438 1.018810 2.291405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.305402 0.000000 3 H 3.276084 1.063398 0.000000 4 C 2.312146 1.373933 2.180578 0.000000 5 H 3.278207 2.183381 2.642442 1.063199 0.000000 6 C 1.397445 2.307404 3.307779 1.481554 2.212536 7 C 1.393859 1.481919 2.208078 2.314947 3.305882 8 O 2.266299 3.474351 4.449910 2.436780 2.822532 9 O 2.268313 2.435181 2.805171 3.479254 4.438636 10 C 3.726212 2.995794 3.654949 2.280682 2.487951 11 C 4.497836 3.046814 3.315596 2.755184 2.802930 12 C 4.429600 2.700660 2.726271 3.070034 3.412797 13 C 3.553650 2.242585 2.517158 2.953187 3.676967 14 H 4.187925 3.708496 4.385216 2.661011 2.545972 15 H 5.347869 3.745288 3.831455 3.332976 3.033358 16 H 5.249214 3.249877 2.909290 3.787285 3.983414 17 H 3.929079 2.617240 2.620233 3.667367 4.431016 18 C 3.298881 3.300561 4.139524 2.902183 3.530530 19 H 2.855002 3.560175 4.541296 2.971689 3.643961 20 H 4.324072 4.329361 5.096857 3.924416 4.434798 21 C 3.139437 2.904105 3.595113 3.198329 4.056425 22 H 2.527573 2.945856 3.731861 3.358800 4.355858 23 H 4.130786 3.911909 4.484479 4.254200 5.059226 6 7 8 9 10 6 C 0.000000 7 C 2.290334 0.000000 8 O 1.191330 3.416993 0.000000 9 O 3.418941 1.191203 4.481350 0.000000 10 C 2.899611 3.862581 3.345780 4.904986 0.000000 11 C 3.833389 4.211123 4.496145 5.125010 1.368731 12 C 4.179358 3.759808 5.091447 4.417804 2.382213 13 C 3.708727 2.797945 4.719199 3.287974 2.725945 14 H 3.084996 4.565112 3.171581 5.685007 1.073804 15 H 4.528374 5.055723 5.094685 5.992748 2.121960 16 H 5.038434 4.390745 5.998297 4.910204 3.341742 17 H 4.375901 2.891753 5.466353 2.983978 3.791321 18 C 2.921224 3.599788 3.342610 4.476332 1.516707 19 H 2.452282 3.563183 2.594316 4.472260 2.153074 20 H 3.940915 4.637938 4.192594 5.436962 2.095400 21 C 3.363915 2.937453 4.148138 3.487076 2.557503 22 H 3.159173 2.431236 3.952837 2.803645 3.305196 23 H 4.412257 3.900943 5.112508 4.255691 3.262428 11 12 13 14 15 11 C 0.000000 12 C 1.396170 0.000000 13 C 2.386057 1.372280 0.000000 14 H 2.120920 3.355114 3.788310 0.000000 15 H 1.073117 2.136820 3.343624 2.446805 0.000000 16 H 2.137543 1.073187 2.122744 4.223104 2.446618 17 H 3.359422 2.124390 1.074125 4.845825 4.225256 18 C 2.493470 2.896996 2.564199 2.210966 3.455495 19 H 3.369223 3.838228 3.353851 2.477661 4.260934 20 H 2.902387 3.386743 3.224855 2.586040 3.750339 21 C 2.907584 2.505010 1.520768 3.523156 3.979990 22 H 3.818833 3.374729 2.167002 4.167951 4.884250 23 H 3.453371 2.948753 2.096423 4.203913 4.480129 16 17 18 19 20 16 H 0.000000 17 H 2.447220 0.000000 18 C 3.968616 3.532607 0.000000 19 H 4.907203 4.232267 1.079397 0.000000 20 H 4.403643 4.161022 1.085033 1.732647 0.000000 21 C 3.467002 2.211482 1.560325 2.205046 2.166164 22 H 4.273182 2.514598 2.195996 2.357717 2.894128 23 H 3.794720 2.552144 2.164084 2.867876 2.250882 21 22 23 21 C 0.000000 22 H 1.078538 0.000000 23 H 1.084587 1.729772 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.984320 0.115893 0.376445 2 6 0 -0.427680 -0.715453 -1.107002 3 1 0 -0.144137 -1.396928 -1.872516 4 6 0 -0.344525 0.654861 -1.161932 5 1 0 -0.004051 1.239523 -1.982079 6 6 0 -1.357372 1.206569 -0.232007 7 6 0 -1.526420 -1.076939 -0.180620 8 8 0 -1.639643 2.330855 0.042896 9 8 0 -1.988188 -2.136449 0.107780 10 6 0 1.534185 1.274361 -0.026953 11 6 0 2.366140 0.436713 -0.719500 12 6 0 2.210253 -0.943183 -0.575012 13 6 0 1.217773 -1.419540 0.244269 14 1 0 1.518081 2.323942 -0.253171 15 1 0 2.964648 0.815575 -1.525621 16 1 0 2.694547 -1.602569 -1.269562 17 1 0 0.974518 -2.465755 0.242157 18 6 0 1.068795 0.883141 1.362565 19 1 0 0.195581 1.448603 1.650398 20 1 0 1.862259 1.180083 2.040456 21 6 0 0.842703 -0.654244 1.503785 22 1 0 -0.163650 -0.875211 1.822646 23 1 0 1.496292 -1.027371 2.284763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2047286 0.8969746 0.6837052 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7291377162 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002667 0.000603 -0.001678 Ang= -0.37 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603386569 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000023392 -0.000042101 0.000559720 2 6 -0.000340236 -0.000869522 -0.000186398 3 1 -0.000006465 0.000035234 -0.000005357 4 6 0.000487913 0.000809638 -0.000470962 5 1 0.000046692 0.000128024 -0.000058933 6 6 -0.001212231 0.000138050 0.000968267 7 6 0.000665575 -0.000384242 -0.000946498 8 8 0.000713407 -0.000072976 -0.000681726 9 8 -0.000240977 -0.000399221 0.000436356 10 6 0.000283308 -0.000162054 0.000498220 11 6 0.000410103 -0.000833854 -0.001040072 12 6 0.000624142 0.001709033 0.001347788 13 6 -0.000406944 -0.000452290 -0.000822850 14 1 -0.000126320 -0.000069804 0.000111098 15 1 0.000073273 -0.000136334 -0.000036366 16 1 -0.000319965 0.000220546 0.000426548 17 1 -0.000000586 -0.000045597 -0.000153536 18 6 0.000029014 0.000282741 0.000015281 19 1 0.000045914 0.000546299 0.000131459 20 1 0.000008518 0.000095359 0.000025580 21 6 -0.000702024 -0.000536869 0.000298021 22 1 0.000050577 0.000175140 -0.000476590 23 1 -0.000059297 -0.000135199 0.000060949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709033 RMS 0.000512397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001438318 RMS 0.000210425 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 17 18 19 20 21 22 24 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 --- -0.07070 -0.00271 0.00658 0.00674 0.01244 Eigenvalues --- 0.01295 0.01520 0.01669 0.01989 0.02346 Eigenvalues --- 0.02497 0.02671 0.02919 0.03103 0.03487 Eigenvalues --- 0.03591 0.03735 0.04634 0.04876 0.05215 Eigenvalues --- 0.05536 0.06461 0.06861 0.06937 0.07046 Eigenvalues --- 0.07387 0.07993 0.08529 0.09372 0.09898 Eigenvalues --- 0.10316 0.10629 0.11915 0.14252 0.15421 Eigenvalues --- 0.15724 0.16626 0.18451 0.18808 0.19536 Eigenvalues --- 0.22242 0.23598 0.25218 0.27854 0.28241 Eigenvalues --- 0.29635 0.30417 0.32868 0.34149 0.35040 Eigenvalues --- 0.35826 0.35831 0.35886 0.35907 0.36029 Eigenvalues --- 0.36046 0.37063 0.37074 0.42007 0.54163 Eigenvalues --- 0.56949 1.00514 1.032101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.53036 0.50568 0.20896 0.16126 -0.15950 D71 D60 D78 D54 D61 1 0.15541 0.13095 -0.12961 -0.12876 0.12854 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05306 0.01393 0.00037 -0.07070 2 R2 0.05072 0.01052 -0.00038 -0.00271 3 R3 0.00350 -0.00470 0.00018 0.00658 4 R4 0.02513 -0.10556 0.00011 0.00674 5 R5 0.00415 -0.00627 -0.00005 0.01244 6 R6 -0.34461 0.50568 0.00007 0.01295 7 R7 0.00354 -0.00547 -0.00015 0.01520 8 R8 0.00613 -0.00456 0.00034 0.01669 9 R9 -0.37891 0.53036 -0.00025 0.01989 10 R10 0.00140 -0.00208 -0.00028 0.02346 11 R11 0.00881 -0.00307 0.00022 0.02497 12 R12 0.31207 0.01661 0.00005 0.02671 13 R13 0.23718 0.09945 0.00003 0.02919 14 R14 0.04615 -0.09470 -0.00079 0.03103 15 R15 0.00120 -0.00277 0.00002 0.03487 16 R16 0.00471 -0.00415 0.00025 0.03591 17 R17 -0.23496 0.20896 0.00007 0.03735 18 R18 -0.00037 0.00365 0.00012 0.04634 19 R19 0.04517 -0.10269 0.00011 0.04876 20 R20 -0.00038 0.00355 0.00004 0.05215 21 R21 0.00113 -0.00410 0.00013 0.05536 22 R22 0.01048 0.00030 -0.00022 0.06461 23 R23 -0.00124 0.00002 0.00001 0.06861 24 R24 -0.00073 0.00236 0.00003 0.06937 25 R25 -0.17448 0.03340 -0.00007 0.07046 26 R26 -0.00329 0.00192 -0.00013 0.07387 27 R27 -0.00064 0.00192 -0.00035 0.07993 28 A1 0.03762 -0.02613 -0.00019 0.08529 29 A2 0.02806 0.04291 -0.00007 0.09372 30 A3 -0.10781 -0.00438 0.00015 0.09898 31 A4 -0.00468 -0.08513 -0.00056 0.10316 32 A5 0.02455 0.01848 0.00007 0.10629 33 A6 0.04311 -0.00660 -0.00023 0.11915 34 A7 0.07102 -0.02536 0.00005 0.14252 35 A8 0.02594 0.03462 0.00000 0.15421 36 A9 0.01820 0.01512 -0.00025 0.15724 37 A10 0.00702 0.00033 -0.00070 0.16626 38 A11 -0.09890 0.00798 -0.00023 0.18451 39 A12 0.02123 -0.08722 0.00051 0.18808 40 A13 0.08312 -0.03294 0.00032 0.19536 41 A14 -0.04645 -0.00229 -0.00029 0.22242 42 A15 0.04389 -0.01026 -0.00021 0.23598 43 A16 0.00056 0.01188 -0.00022 0.25218 44 A17 -0.05032 -0.00212 0.00018 0.27854 45 A18 0.04915 -0.00845 0.00165 0.28241 46 A19 0.00037 0.01062 0.00071 0.29635 47 A20 -0.08988 0.04870 0.00000 0.30417 48 A21 -0.04587 0.01878 -0.00011 0.32868 49 A22 0.02402 -0.05630 -0.00035 0.34149 50 A23 0.02798 -0.00441 -0.00099 0.35040 51 A24 0.02735 -0.07116 0.00006 0.35826 52 A25 0.04981 0.01771 -0.00005 0.35831 53 A26 -0.11732 0.03246 0.00006 0.35886 54 A27 0.03411 0.00420 -0.00015 0.35907 55 A28 0.04424 0.00957 0.00010 0.36029 56 A29 -0.01589 -0.00106 -0.00017 0.36046 57 A30 -0.02437 -0.01481 0.00007 0.37063 58 A31 0.04387 0.01955 -0.00008 0.37074 59 A32 -0.02352 -0.01577 0.00000 0.42007 60 A33 -0.01627 -0.00459 -0.00046 0.54163 61 A34 0.01275 -0.05389 0.00008 0.56949 62 A35 0.05655 -0.01941 -0.00022 1.00514 63 A36 0.01325 -0.06801 -0.00003 1.03210 64 A37 0.05250 0.01047 0.000001000.00000 65 A38 -0.12300 0.03097 0.000001000.00000 66 A39 0.03680 0.01605 0.000001000.00000 67 A40 0.00178 -0.00172 0.000001000.00000 68 A41 0.00194 -0.02357 0.000001000.00000 69 A42 0.02980 0.02993 0.000001000.00000 70 A43 0.00109 0.00068 0.000001000.00000 71 A44 -0.03506 -0.00836 0.000001000.00000 72 A45 0.00095 0.00052 0.000001000.00000 73 A46 -0.06488 0.06079 0.000001000.00000 74 A47 0.03733 0.02569 0.000001000.00000 75 A48 0.00315 -0.00397 0.000001000.00000 76 A49 -0.00354 -0.01523 0.000001000.00000 77 A50 -0.04424 -0.00153 0.000001000.00000 78 A51 0.00134 -0.00563 0.000001000.00000 79 A52 0.00641 -0.00191 0.000001000.00000 80 A53 -0.07893 0.05429 0.000001000.00000 81 D1 -0.14754 0.02887 0.000001000.00000 82 D2 -0.08010 0.05119 0.000001000.00000 83 D3 0.14359 -0.02842 0.000001000.00000 84 D4 0.07412 -0.02402 0.000001000.00000 85 D5 -0.00460 -0.00642 0.000001000.00000 86 D6 -0.15536 0.12415 0.000001000.00000 87 D7 -0.05099 0.09338 0.000001000.00000 88 D8 0.14687 -0.12839 0.000001000.00000 89 D9 -0.00390 0.00217 0.000001000.00000 90 D10 0.10047 -0.02860 0.000001000.00000 91 D11 0.04081 -0.10439 0.000001000.00000 92 D12 -0.10996 0.02617 0.000001000.00000 93 D13 -0.00559 -0.00460 0.000001000.00000 94 D14 0.01699 -0.11267 0.000001000.00000 95 D15 0.09423 -0.11741 0.000001000.00000 96 D16 -0.08171 0.01390 0.000001000.00000 97 D17 -0.00447 0.00917 0.000001000.00000 98 D18 -0.00283 0.00108 0.000001000.00000 99 D19 0.07441 -0.00366 0.000001000.00000 100 D20 0.11510 -0.00146 0.000001000.00000 101 D21 0.05005 0.00168 0.000001000.00000 102 D22 -0.00610 0.00658 0.000001000.00000 103 D23 0.07372 -0.00990 0.000001000.00000 104 D24 0.00867 -0.00676 0.000001000.00000 105 D25 -0.04749 -0.00187 0.000001000.00000 106 D26 0.01251 -0.01902 0.000001000.00000 107 D27 -0.05254 -0.01588 0.000001000.00000 108 D28 -0.10870 -0.01099 0.000001000.00000 109 D29 0.09043 -0.01746 0.000001000.00000 110 D30 0.01528 -0.04313 0.000001000.00000 111 D31 -0.01140 0.11073 0.000001000.00000 112 D32 -0.08654 0.08505 0.000001000.00000 113 D33 0.04391 -0.00889 0.000001000.00000 114 D34 -0.03124 -0.03456 0.000001000.00000 115 D35 -0.04967 0.00612 0.000001000.00000 116 D36 0.01228 0.01077 0.000001000.00000 117 D37 0.06075 -0.00306 0.000001000.00000 118 D38 -0.08693 0.00203 0.000001000.00000 119 D39 -0.02499 0.00669 0.000001000.00000 120 D40 0.02349 -0.00715 0.000001000.00000 121 D41 0.00543 0.00948 0.000001000.00000 122 D42 0.06738 0.01413 0.000001000.00000 123 D43 0.11585 0.00030 0.000001000.00000 124 D44 -0.04881 -0.00945 0.000001000.00000 125 D45 0.03746 0.01933 0.000001000.00000 126 D46 0.01157 -0.00343 0.000001000.00000 127 D47 -0.07685 0.00202 0.000001000.00000 128 D48 0.09375 0.01450 0.000001000.00000 129 D49 -0.03638 -0.03691 0.000001000.00000 130 D50 0.04033 -0.01883 0.000001000.00000 131 D51 0.05503 -0.04957 0.000001000.00000 132 D52 -0.01797 0.01697 0.000001000.00000 133 D53 -0.00327 -0.01377 0.000001000.00000 134 D54 0.06299 -0.12876 0.000001000.00000 135 D55 0.07770 -0.15950 0.000001000.00000 136 D56 -0.00936 0.01685 0.000001000.00000 137 D57 -0.01262 0.03005 0.000001000.00000 138 D58 -0.03148 0.02764 0.000001000.00000 139 D59 -0.02631 0.11775 0.000001000.00000 140 D60 -0.02956 0.13095 0.000001000.00000 141 D61 -0.04843 0.12854 0.000001000.00000 142 D62 0.04600 -0.02530 0.000001000.00000 143 D63 0.04275 -0.01210 0.000001000.00000 144 D64 0.02388 -0.01451 0.000001000.00000 145 D65 0.00103 -0.01859 0.000001000.00000 146 D66 0.01639 -0.02278 0.000001000.00000 147 D67 -0.01464 0.00992 0.000001000.00000 148 D68 0.00073 0.00573 0.000001000.00000 149 D69 -0.06804 0.04938 0.000001000.00000 150 D70 0.01514 -0.00389 0.000001000.00000 151 D71 -0.06741 0.15541 0.000001000.00000 152 D72 -0.08250 0.05523 0.000001000.00000 153 D73 0.00068 0.00196 0.000001000.00000 154 D74 -0.08187 0.16126 0.000001000.00000 155 D75 0.06736 -0.03250 0.000001000.00000 156 D76 0.04023 -0.01715 0.000001000.00000 157 D77 0.04740 -0.03022 0.000001000.00000 158 D78 0.05843 -0.12961 0.000001000.00000 159 D79 0.03130 -0.11425 0.000001000.00000 160 D80 0.03847 -0.12733 0.000001000.00000 161 D81 -0.01504 0.02174 0.000001000.00000 162 D82 -0.04217 0.03710 0.000001000.00000 163 D83 -0.03500 0.02402 0.000001000.00000 164 D84 -0.10598 0.06047 0.000001000.00000 165 D85 -0.10219 0.03211 0.000001000.00000 166 D86 -0.11978 0.02854 0.000001000.00000 167 D87 -0.00416 -0.00420 0.000001000.00000 168 D88 -0.00230 -0.01806 0.000001000.00000 169 D89 0.01423 -0.01148 0.000001000.00000 170 D90 -0.00610 0.01060 0.000001000.00000 171 D91 -0.00424 -0.00326 0.000001000.00000 172 D92 0.01229 0.00332 0.000001000.00000 173 D93 -0.02472 0.00687 0.000001000.00000 174 D94 -0.02285 -0.00699 0.000001000.00000 175 D95 -0.00632 -0.00041 0.000001000.00000 176 D96 0.03016 -0.04721 0.000001000.00000 177 D97 0.04732 -0.01724 0.000001000.00000 178 D98 0.02907 -0.02594 0.000001000.00000 RFO step: Lambda0=1.950847412D-06 Lambda=-2.76123293D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05809094 RMS(Int)= 0.00312607 Iteration 2 RMS(Cart)= 0.00339844 RMS(Int)= 0.00114766 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00114763 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64079 -0.00029 0.00000 -0.00651 -0.00586 2.63493 R2 2.63401 -0.00014 0.00000 -0.00480 -0.00489 2.62912 R3 2.00953 0.00003 0.00000 -0.00005 -0.00005 2.00948 R4 2.59636 -0.00075 0.00000 -0.01719 -0.01793 2.57842 R5 2.80042 0.00006 0.00000 0.00071 0.00108 2.80150 R6 4.23787 0.00035 0.00000 0.00607 0.00414 4.24201 R7 2.00916 -0.00005 0.00000 -0.00126 -0.00126 2.00790 R8 2.79973 0.00006 0.00000 -0.00243 -0.00181 2.79793 R9 4.30986 0.00006 0.00000 -0.02737 -0.02763 4.28223 R10 2.25129 -0.00005 0.00000 -0.00015 -0.00043 2.25086 R11 2.25105 -0.00020 0.00000 -0.00101 0.00071 2.25176 R12 4.90255 0.00018 0.00000 -0.08522 -0.08399 4.81856 R13 5.29812 -0.00025 0.00000 -0.20420 -0.20423 5.09389 R14 2.58653 0.00015 0.00000 0.00470 0.00509 2.59162 R15 2.02920 0.00004 0.00000 0.00055 0.00055 2.02974 R16 2.86616 0.00000 0.00000 0.00432 0.00305 2.86921 R17 2.63838 0.00110 0.00000 0.01517 0.01630 2.65468 R18 2.02790 0.00005 0.00000 0.00076 0.00076 2.02866 R19 2.59323 -0.00144 0.00000 -0.01803 -0.01733 2.57590 R20 2.02803 -0.00001 0.00000 -0.00034 -0.00034 2.02769 R21 2.02980 -0.00003 0.00000 -0.00061 -0.00061 2.02920 R22 2.87384 -0.00006 0.00000 -0.00861 -0.00900 2.86483 R23 2.03976 -0.00007 0.00000 -0.00114 -0.00069 2.03908 R24 2.05041 -0.00002 0.00000 -0.00032 -0.00032 2.05009 R25 2.94859 -0.00062 0.00000 -0.01607 -0.01680 2.93179 R26 2.03814 -0.00011 0.00000 0.00202 0.00111 2.03926 R27 2.04957 0.00004 0.00000 0.00089 0.00089 2.05047 A1 1.92466 -0.00042 0.00000 -0.00684 -0.00654 1.91812 A2 2.20712 0.00012 0.00000 0.00815 0.00821 2.21532 A3 2.08447 0.00005 0.00000 -0.00377 -0.00411 2.08037 A4 1.60772 -0.00002 0.00000 -0.02475 -0.02358 1.58414 A5 1.88931 -0.00022 0.00000 -0.00763 -0.00686 1.88245 A6 1.86797 0.00009 0.00000 0.01585 0.01443 1.88239 A7 1.66168 0.00004 0.00000 0.01885 0.01784 1.67952 A8 2.21265 -0.00010 0.00000 -0.00326 -0.00360 2.20905 A9 1.88067 0.00011 0.00000 0.00729 0.00694 1.88761 A10 1.87641 0.00006 0.00000 -0.00004 -0.00110 1.87530 A11 2.09247 0.00000 0.00000 0.00792 0.00862 2.10109 A12 1.54151 0.00012 0.00000 0.00579 0.00684 1.54835 A13 1.72100 -0.00025 0.00000 -0.03427 -0.03504 1.68596 A14 1.86435 0.00018 0.00000 0.00117 0.00088 1.86523 A15 2.12914 -0.00030 0.00000 -0.00141 -0.00277 2.12638 A16 2.28928 0.00013 0.00000 -0.00041 0.00094 2.29022 A17 1.85944 0.00033 0.00000 0.00915 0.00835 1.86779 A18 2.13774 -0.00032 0.00000 -0.00687 -0.00580 2.13195 A19 2.28594 -0.00001 0.00000 -0.00244 -0.00284 2.28310 A20 1.21796 -0.00017 0.00000 -0.04752 -0.05012 1.16784 A21 1.04222 0.00007 0.00000 0.09004 0.08838 1.13059 A22 1.65356 -0.00012 0.00000 -0.02291 -0.02153 1.63202 A23 1.71965 0.00004 0.00000 0.00173 0.00256 1.72221 A24 1.70428 0.00008 0.00000 -0.01010 -0.01260 1.69168 A25 2.09521 0.00004 0.00000 0.00636 0.00662 2.10183 A26 2.08541 -0.00011 0.00000 0.01052 0.01018 2.09559 A27 2.02698 0.00007 0.00000 -0.00380 -0.00415 2.02282 A28 2.07673 -0.00024 0.00000 -0.00034 -0.00120 2.07553 A29 2.09790 0.00002 0.00000 -0.00258 -0.00210 2.09580 A30 2.08168 0.00026 0.00000 0.00524 0.00554 2.08721 A31 2.07787 0.00002 0.00000 0.00272 0.00193 2.07980 A32 2.08277 0.00017 0.00000 -0.00156 -0.00150 2.08126 A33 2.09379 -0.00020 0.00000 -0.00892 -0.00887 2.08491 A34 1.63277 0.00013 0.00000 0.01190 0.01364 1.64642 A35 1.70969 0.00009 0.00000 -0.00408 -0.00434 1.70536 A36 1.73157 -0.00008 0.00000 -0.00566 -0.00815 1.72342 A37 2.09523 -0.00013 0.00000 0.00142 0.00144 2.09668 A38 2.09226 0.00000 0.00000 -0.01133 -0.01157 2.08069 A39 2.02187 0.00007 0.00000 0.00877 0.00938 2.03125 A40 1.93628 -0.00001 0.00000 -0.00088 -0.00264 1.93364 A41 1.85188 0.00014 0.00000 0.00178 0.00257 1.85445 A42 1.96224 -0.00005 0.00000 0.01004 0.00872 1.97096 A43 1.85628 0.00002 0.00000 -0.00795 -0.00755 1.84873 A44 1.95499 0.00000 0.00000 -0.00198 -0.00036 1.95463 A45 1.89554 -0.00008 0.00000 -0.00192 -0.00159 1.89395 A46 2.19592 -0.00004 0.00000 0.02289 0.01738 2.21331 A47 1.96615 0.00029 0.00000 0.00485 0.00398 1.97013 A48 1.95183 -0.00012 0.00000 -0.01171 -0.01150 1.94033 A49 1.84899 -0.00004 0.00000 -0.00095 -0.00084 1.84815 A50 1.94317 -0.00023 0.00000 0.01058 0.00953 1.95270 A51 1.89317 -0.00001 0.00000 -0.00275 -0.00201 1.89116 A52 1.85346 0.00013 0.00000 -0.00080 0.00028 1.85374 A53 2.11595 0.00022 0.00000 0.03028 0.02580 2.14175 D1 -0.08872 -0.00006 0.00000 0.01718 0.01770 -0.07102 D2 3.08039 -0.00035 0.00000 0.03889 0.04026 3.12066 D3 0.10964 0.00017 0.00000 -0.02675 -0.02739 0.08226 D4 -3.04277 -0.00005 0.00000 -0.04085 -0.04229 -3.08506 D5 0.02334 0.00001 0.00000 -0.05548 -0.05553 -0.03219 D6 2.69714 0.00005 0.00000 -0.02594 -0.02490 2.67224 D7 -1.74624 -0.00016 0.00000 -0.06163 -0.06204 -1.80828 D8 -2.63813 0.00012 0.00000 -0.04653 -0.04759 -2.68571 D9 0.03568 0.00017 0.00000 -0.01699 -0.01696 0.01872 D10 1.87548 -0.00005 0.00000 -0.05268 -0.05410 1.82138 D11 1.87196 0.00012 0.00000 -0.07105 -0.07073 1.80124 D12 -1.73742 0.00017 0.00000 -0.04152 -0.04010 -1.77752 D13 0.10238 -0.00005 0.00000 -0.07720 -0.07723 0.02515 D14 -2.79002 -0.00016 0.00000 0.03112 0.03044 -2.75958 D15 0.36366 0.00010 0.00000 0.04690 0.04713 0.41079 D16 -0.08910 -0.00023 0.00000 0.02686 0.02728 -0.06182 D17 3.06458 0.00002 0.00000 0.04264 0.04396 3.10855 D18 1.82825 -0.00016 0.00000 0.04947 0.04811 1.87636 D19 -1.30126 0.00009 0.00000 0.06525 0.06480 -1.23646 D20 1.15545 -0.00006 0.00000 0.07382 0.07399 1.22944 D21 -0.95663 0.00003 0.00000 0.07063 0.07046 -0.88617 D22 -3.01512 -0.00005 0.00000 0.06392 0.06376 -2.95137 D23 -1.10105 -0.00021 0.00000 0.07077 0.07095 -1.03010 D24 3.07005 -0.00012 0.00000 0.06758 0.06742 3.13747 D25 1.01156 -0.00019 0.00000 0.06087 0.06071 1.07227 D26 -3.03666 -0.00001 0.00000 0.06869 0.06833 -2.96833 D27 1.13444 0.00008 0.00000 0.06549 0.06480 1.19924 D28 -0.92405 0.00000 0.00000 0.05878 0.05809 -0.86596 D29 0.03014 -0.00006 0.00000 0.00083 0.00051 0.03065 D30 3.14072 0.00025 0.00000 -0.02365 -0.02506 3.11566 D31 2.74205 -0.00006 0.00000 0.02442 0.02505 2.76709 D32 -0.43056 0.00026 0.00000 -0.00006 -0.00053 -0.43108 D33 -1.91749 -0.00006 0.00000 0.01262 0.01384 -1.90365 D34 1.19309 0.00026 0.00000 -0.01186 -0.01174 1.18136 D35 0.91674 -0.00002 0.00000 0.07222 0.07131 0.98805 D36 3.03495 0.00000 0.00000 0.07390 0.07379 3.10875 D37 -1.18861 0.00011 0.00000 0.06792 0.06706 -1.12155 D38 -1.32127 0.00003 0.00000 0.07352 0.07279 -1.24847 D39 0.79695 0.00005 0.00000 0.07521 0.07528 0.87223 D40 2.85657 0.00015 0.00000 0.06923 0.06854 2.92511 D41 2.86777 0.00002 0.00000 0.06641 0.06481 2.93258 D42 -1.29720 0.00004 0.00000 0.06810 0.06729 -1.22991 D43 0.76242 0.00014 0.00000 0.06212 0.06056 0.82297 D44 1.52711 -0.00002 0.00000 -0.08366 -0.08305 1.44405 D45 -1.57949 -0.00038 0.00000 -0.05606 -0.05431 -1.63380 D46 -1.37068 0.00010 0.00000 -0.06400 -0.06267 -1.43335 D47 1.75718 -0.00018 0.00000 -0.08184 -0.08143 1.67575 D48 0.77171 0.00014 0.00000 0.16824 0.16886 0.94058 D49 -1.07078 0.00000 0.00000 0.13355 0.13439 -0.93639 D50 -1.15889 -0.00018 0.00000 -0.03558 -0.03382 -1.19272 D51 1.73396 0.00002 0.00000 -0.02428 -0.02268 1.71128 D52 -2.95141 -0.00017 0.00000 -0.02496 -0.02497 -2.97638 D53 -0.05855 0.00003 0.00000 -0.01367 -0.01383 -0.07238 D54 0.61359 -0.00018 0.00000 -0.05887 -0.05951 0.55408 D55 -2.77674 0.00002 0.00000 -0.04757 -0.04837 -2.82511 D56 -1.07671 -0.00001 0.00000 0.05621 0.05638 -1.02033 D57 -3.08575 -0.00010 0.00000 0.06503 0.06517 -3.02058 D58 1.12776 -0.00006 0.00000 0.06069 0.06060 1.18836 D59 -2.82011 0.00011 0.00000 0.08664 0.08695 -2.73316 D60 1.45404 0.00002 0.00000 0.09547 0.09575 1.54978 D61 -0.61564 0.00005 0.00000 0.09112 0.09117 -0.52447 D62 0.72882 0.00011 0.00000 0.05179 0.05156 0.78038 D63 -1.28022 0.00001 0.00000 0.06062 0.06036 -1.21987 D64 2.93328 0.00005 0.00000 0.05627 0.05578 2.98907 D65 0.01341 0.00030 0.00000 0.02770 0.02830 0.04171 D66 2.89965 0.00022 0.00000 -0.00740 -0.00743 2.89222 D67 -2.88179 0.00014 0.00000 0.01764 0.01831 -2.86348 D68 0.00445 0.00006 0.00000 -0.01747 -0.01742 -0.01297 D69 1.19426 -0.00031 0.00000 -0.03660 -0.03801 1.15625 D70 2.96249 -0.00015 0.00000 -0.03396 -0.03457 2.92792 D71 -0.59899 -0.00029 0.00000 -0.03497 -0.03436 -0.63335 D72 -1.69033 -0.00028 0.00000 -0.00238 -0.00331 -1.69364 D73 0.07790 -0.00012 0.00000 0.00026 0.00013 0.07803 D74 2.79960 -0.00027 0.00000 -0.00075 0.00035 2.79994 D75 -1.21278 0.00017 0.00000 0.06339 0.06228 -1.15050 D76 0.99141 0.00000 0.00000 0.07206 0.06896 1.06036 D77 3.00326 0.00006 0.00000 0.06465 0.06306 3.06632 D78 0.52432 0.00028 0.00000 0.07105 0.07046 0.59478 D79 2.72850 0.00010 0.00000 0.07972 0.07714 2.80564 D80 -1.54283 0.00016 0.00000 0.07231 0.07124 -1.47158 D81 -3.02018 0.00009 0.00000 0.06862 0.06906 -2.95112 D82 -0.81599 -0.00009 0.00000 0.07729 0.07573 -0.74026 D83 1.19586 -0.00002 0.00000 0.06988 0.06984 1.26570 D84 0.54536 -0.00020 0.00000 -0.15482 -0.15529 0.39007 D85 2.55165 -0.00003 0.00000 -0.15759 -0.15776 2.39390 D86 -1.66312 -0.00012 0.00000 -0.16594 -0.16452 -1.82765 D87 0.05895 0.00001 0.00000 -0.09049 -0.09040 -0.03145 D88 -2.14988 0.00013 0.00000 -0.08718 -0.08584 -2.23572 D89 2.10003 0.00012 0.00000 -0.09056 -0.09039 2.00964 D90 2.25329 -0.00005 0.00000 -0.08527 -0.08727 2.16602 D91 0.04446 0.00007 0.00000 -0.08196 -0.08271 -0.03824 D92 -1.98881 0.00005 0.00000 -0.08534 -0.08726 -2.07607 D93 -1.98489 -0.00008 0.00000 -0.09739 -0.09773 -2.08262 D94 2.08946 0.00004 0.00000 -0.09408 -0.09316 1.99630 D95 0.05618 0.00003 0.00000 -0.09746 -0.09772 -0.04153 D96 -0.26843 -0.00014 0.00000 -0.13076 -0.13266 -0.40109 D97 1.94823 -0.00003 0.00000 -0.12511 -0.12892 1.81931 D98 -2.27755 -0.00010 0.00000 -0.12321 -0.12603 -2.40358 Item Value Threshold Converged? Maximum Force 0.001438 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.249351 0.001800 NO RMS Displacement 0.057808 0.001200 NO Predicted change in Energy=-1.092042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.940317 0.067929 0.409341 2 6 0 0.288251 0.701597 -1.077174 3 1 0 -0.049403 1.333874 -1.862654 4 6 0 0.339193 -0.661861 -1.086783 5 1 0 0.022462 -1.301659 -1.873748 6 6 0 1.410556 -1.089967 -0.158840 7 6 0 1.345815 1.189561 -0.159993 8 8 0 1.785850 -2.174555 0.159821 9 8 0 1.678156 2.297503 0.126140 10 6 0 -1.398840 -1.415468 0.156739 11 6 0 -2.334038 -0.751122 -0.594827 12 6 0 -2.371781 0.652349 -0.546871 13 6 0 -1.448777 1.316363 0.204935 14 1 0 -1.245888 -2.470585 0.026320 15 1 0 -2.872485 -1.269849 -1.365181 16 1 0 -2.930319 1.187488 -1.290511 17 1 0 -1.334154 2.379140 0.102847 18 6 0 -0.938929 -0.837661 1.483359 19 1 0 0.036719 -1.215111 1.747853 20 1 0 -1.620564 -1.222209 2.234641 21 6 0 -0.991146 0.712509 1.518023 22 1 0 -0.052943 1.139475 1.837385 23 1 0 -1.727607 1.013179 2.255977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.310971 0.000000 3 H 3.274685 1.063373 0.000000 4 C 2.309670 1.364443 2.176222 0.000000 5 H 3.281225 2.172143 2.636536 1.062532 0.000000 6 C 1.394345 2.304910 3.302948 1.480598 2.216423 7 C 1.391270 1.482489 2.206018 2.302171 3.300666 8 O 2.261605 3.470621 4.446081 2.436202 2.829645 9 O 2.262726 2.434485 2.805057 3.467252 4.437887 10 C 3.662546 2.975026 3.668488 2.266060 2.481115 11 C 4.466465 3.036355 3.342775 2.719587 2.737119 12 C 4.455342 2.712824 2.754850 3.060724 3.363205 13 C 3.617503 2.244773 2.496693 2.962894 3.652329 14 H 4.091780 3.692427 4.412902 2.650087 2.566195 15 H 5.301098 3.736281 3.872549 3.280553 2.939450 16 H 5.278827 3.262023 2.940825 3.761823 3.905757 17 H 4.019676 2.615110 2.570284 3.669196 4.392678 18 C 3.203696 3.229801 4.086884 2.875783 3.522745 19 H 2.657347 3.423129 4.420463 2.903917 3.622663 20 H 4.204289 4.279336 5.078378 3.896985 4.425461 21 C 3.199708 2.893445 3.563979 3.231672 4.072884 22 H 2.675931 2.966953 3.705144 3.456782 4.442672 23 H 4.213933 3.907770 4.458961 4.272173 5.047360 6 7 8 9 10 6 C 0.000000 7 C 2.280447 0.000000 8 O 1.191101 3.407813 0.000000 9 O 3.409952 1.191578 4.473481 0.000000 10 C 2.845742 3.797318 3.273908 4.822343 0.000000 11 C 3.785088 4.182900 4.423702 5.090345 1.371424 12 C 4.182381 3.776081 5.077076 4.422834 2.391140 13 C 3.754802 2.821169 4.759344 3.278194 2.732712 14 H 2.999515 4.488687 3.049081 5.594163 1.074093 15 H 4.453320 5.029436 4.984396 5.971463 2.123458 16 H 5.030973 4.423053 5.970683 4.947432 3.348932 17 H 4.431322 2.943878 5.520309 3.013507 3.795541 18 C 2.877595 3.468471 3.311112 4.303537 1.518320 19 H 2.353416 3.337073 2.549871 4.202704 2.152351 20 H 3.864444 4.511132 4.100670 5.264570 2.098615 21 C 3.439326 2.916282 4.229842 3.402163 2.558827 22 H 3.331239 2.438966 4.144657 2.695569 3.341219 23 H 4.483596 3.913304 5.186512 4.217217 3.226951 11 12 13 14 15 11 C 0.000000 12 C 1.404797 0.000000 13 C 2.387006 1.363107 0.000000 14 H 2.127545 3.368813 3.796583 0.000000 15 H 1.073521 2.148298 3.343755 2.454355 0.000000 16 H 2.144233 1.073005 2.109013 4.237081 2.459152 17 H 3.359323 2.116744 1.073804 4.851132 4.223350 18 C 2.504531 2.897417 2.556195 2.209893 3.469813 19 H 3.365104 3.814975 3.315969 2.486960 4.261154 20 H 2.955818 3.437310 3.254775 2.564275 3.811599 21 C 2.899950 2.484665 1.516003 3.524509 3.972662 22 H 3.833199 3.361395 2.155119 4.211367 4.900111 23 H 3.406993 2.898468 2.091995 4.164137 4.431224 16 17 18 19 20 16 H 0.000000 17 H 2.430889 0.000000 18 C 3.970040 3.522758 0.000000 19 H 4.879288 4.183775 1.079034 0.000000 20 H 4.466407 4.194793 1.084863 1.727309 0.000000 21 C 3.445847 2.213151 1.551437 2.196599 2.157044 22 H 4.250334 2.487347 2.195307 2.357993 2.862306 23 H 3.748931 2.580044 2.155124 2.887267 2.238050 21 22 23 21 C 0.000000 22 H 1.079128 0.000000 23 H 1.085060 1.730801 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.994943 0.031438 0.352925 2 6 0 -0.379474 -0.695084 -1.131329 3 1 0 -0.074842 -1.350308 -1.911485 4 6 0 -0.364808 0.669093 -1.153937 5 1 0 -0.019897 1.285405 -1.947770 6 6 0 -1.411714 1.157051 -0.227623 7 6 0 -1.456687 -1.122859 -0.206995 8 8 0 -1.733507 2.261420 0.081473 9 8 0 -1.841120 -2.210757 0.090573 10 6 0 1.410968 1.349968 0.078159 11 6 0 2.311003 0.634281 -0.669191 12 6 0 2.281336 -0.768862 -0.607821 13 6 0 1.329593 -1.380520 0.152522 14 1 0 1.308572 2.409937 -0.062045 15 1 0 2.871595 1.119157 -1.445773 16 1 0 2.811386 -1.337297 -1.347598 17 1 0 1.163700 -2.437472 0.060937 18 6 0 0.927551 0.807588 1.411361 19 1 0 -0.028062 1.234044 1.674520 20 1 0 1.629013 1.166007 2.157293 21 6 0 0.905248 -0.742900 1.460818 22 1 0 -0.051497 -1.121172 1.786493 23 1 0 1.628480 -1.071638 2.199886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2072328 0.9091122 0.6907108 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.2423985053 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999355 -0.022072 0.003576 -0.028109 Ang= -4.12 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602703590 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001351570 -0.000589446 -0.000562741 2 6 0.004171554 0.006385189 -0.001111497 3 1 -0.000763398 -0.000349987 0.000077584 4 6 0.000687840 -0.005919846 -0.003157457 5 1 0.001451547 -0.000654534 -0.000318156 6 6 -0.000834561 -0.002294115 0.002510114 7 6 0.000128936 0.004579125 0.000967896 8 8 0.001697194 -0.001256154 -0.002631802 9 8 0.000310928 0.000106742 -0.000857603 10 6 -0.002784061 0.004073251 -0.001883783 11 6 0.000046982 0.000891655 0.006607496 12 6 -0.000776323 -0.005889459 -0.008793597 13 6 0.001054165 0.001412133 0.004050314 14 1 0.000211241 0.000411794 -0.000760737 15 1 -0.000480710 0.000524163 0.000682706 16 1 -0.001349200 -0.000749828 -0.000207347 17 1 -0.000330070 0.000155140 0.000906780 18 6 -0.000840495 -0.004501743 0.001397224 19 1 -0.001058292 0.000167096 0.001016905 20 1 -0.000420007 -0.000036657 -0.000114449 21 6 0.000634436 0.003577848 0.001873236 22 1 0.000309482 -0.000505116 0.000416437 23 1 0.000284385 0.000462749 -0.000107523 ------------------------------------------------------------------- Cartesian Forces: Max 0.008793597 RMS 0.002436450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006507242 RMS 0.001082819 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07071 0.00002 0.00680 0.00711 0.01286 Eigenvalues --- 0.01364 0.01513 0.01715 0.01971 0.02349 Eigenvalues --- 0.02445 0.02644 0.02901 0.03098 0.03454 Eigenvalues --- 0.03565 0.03708 0.04655 0.04895 0.05188 Eigenvalues --- 0.05532 0.06527 0.06868 0.06974 0.07103 Eigenvalues --- 0.07456 0.07963 0.08585 0.09488 0.09878 Eigenvalues --- 0.10441 0.10688 0.11863 0.14273 0.15363 Eigenvalues --- 0.15714 0.16632 0.18693 0.19099 0.19499 Eigenvalues --- 0.22194 0.23639 0.25150 0.27731 0.28377 Eigenvalues --- 0.29625 0.30432 0.32747 0.34096 0.35083 Eigenvalues --- 0.35826 0.35831 0.35886 0.35908 0.36030 Eigenvalues --- 0.36047 0.37063 0.37076 0.42037 0.54197 Eigenvalues --- 0.56909 1.01230 1.022631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.53028 0.50520 0.20901 0.16121 -0.16000 D71 D78 D60 D54 D61 1 0.15460 -0.13053 0.13044 -0.13005 0.12912 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05273 0.01412 0.00013 -0.07071 2 R2 0.05286 0.01015 0.00025 0.00002 3 R3 0.00334 -0.00470 0.00002 0.00680 4 R4 0.02552 -0.10573 0.00134 0.00711 5 R5 0.00415 -0.00638 0.00035 0.01286 6 R6 -0.33634 0.50520 -0.00188 0.01364 7 R7 0.00350 -0.00548 -0.00031 0.01513 8 R8 0.00571 -0.00443 -0.00210 0.01715 9 R9 -0.37621 0.53028 0.00058 0.01971 10 R10 0.00385 -0.00223 0.00090 0.02349 11 R11 0.00579 -0.00296 0.00057 0.02445 12 R12 0.32280 0.01663 0.00072 0.02644 13 R13 0.25786 0.09789 -0.00052 0.02901 14 R14 0.04403 -0.09446 -0.00066 0.03098 15 R15 0.00108 -0.00276 0.00016 0.03454 16 R16 0.00392 -0.00490 0.00033 0.03565 17 R17 -0.23772 0.20901 0.00006 0.03708 18 R18 -0.00043 0.00366 -0.00128 0.04655 19 R19 0.04641 -0.10292 0.00061 0.04895 20 R20 -0.00033 0.00353 -0.00020 0.05188 21 R21 0.00114 -0.00410 0.00018 0.05532 22 R22 0.01003 0.00138 0.00019 0.06527 23 R23 -0.00132 0.00030 -0.00065 0.06868 24 R24 -0.00066 0.00235 0.00002 0.06974 25 R25 -0.17421 0.03315 0.00174 0.07103 26 R26 -0.00391 0.00140 -0.00053 0.07456 27 R27 -0.00070 0.00192 0.00254 0.07963 28 A1 0.04007 -0.02655 0.00056 0.08585 29 A2 0.02878 0.04286 -0.00024 0.09488 30 A3 -0.10661 -0.00424 0.00287 0.09878 31 A4 -0.00400 -0.08385 0.00274 0.10441 32 A5 0.02252 0.01947 0.00114 0.10688 33 A6 0.03947 -0.00670 -0.00066 0.11863 34 A7 0.07228 -0.02755 -0.00035 0.14273 35 A8 0.02737 0.03436 0.00088 0.15363 36 A9 0.02196 0.01385 0.00167 0.15714 37 A10 0.00982 -0.00078 0.00322 0.16632 38 A11 -0.10022 0.00584 0.00108 0.18693 39 A12 0.01746 -0.08777 -0.00057 0.19099 40 A13 0.08158 -0.03079 -0.00095 0.19499 41 A14 -0.04850 -0.00150 0.00031 0.22194 42 A15 0.04617 -0.01230 -0.00206 0.23639 43 A16 -0.00120 0.01260 0.00171 0.25150 44 A17 -0.04926 -0.00289 -0.00007 0.27731 45 A18 0.04792 -0.00753 -0.00868 0.28377 46 A19 -0.00058 0.01053 -0.00267 0.29625 47 A20 -0.08503 0.04918 -0.00276 0.30432 48 A21 -0.05781 0.01923 -0.00027 0.32747 49 A22 0.02569 -0.05521 0.00176 0.34096 50 A23 0.02550 -0.00377 0.00480 0.35083 51 A24 0.02703 -0.07143 -0.00029 0.35826 52 A25 0.05165 0.01632 0.00042 0.35831 53 A26 -0.11843 0.02899 -0.00022 0.35886 54 A27 0.03617 0.00400 0.00073 0.35908 55 A28 0.04449 0.00968 -0.00075 0.36030 56 A29 -0.01557 -0.00084 0.00064 0.36047 57 A30 -0.02554 -0.01473 -0.00028 0.37063 58 A31 0.04522 0.01945 0.00094 0.37076 59 A32 -0.02392 -0.01561 0.00171 0.42037 60 A33 -0.01605 -0.00489 0.00442 0.54197 61 A34 0.00849 -0.05476 0.00057 0.56909 62 A35 0.05881 -0.02047 -0.00032 1.01230 63 A36 0.01131 -0.06692 0.00033 1.02263 64 A37 0.05202 0.01081 0.000001000.00000 65 A38 -0.12063 0.03208 0.000001000.00000 66 A39 0.03635 0.01512 0.000001000.00000 67 A40 0.00246 -0.00154 0.000001000.00000 68 A41 -0.00281 -0.02278 0.000001000.00000 69 A42 0.03421 0.02734 0.000001000.00000 70 A43 0.00559 -0.00053 0.000001000.00000 71 A44 -0.03990 -0.00569 0.000001000.00000 72 A45 0.00065 0.00041 0.000001000.00000 73 A46 -0.07542 0.06277 0.000001000.00000 74 A47 0.03303 0.02805 0.000001000.00000 75 A48 0.00325 -0.00490 0.000001000.00000 76 A49 0.00110 -0.01601 0.000001000.00000 77 A50 -0.04057 -0.00235 0.000001000.00000 78 A51 0.00106 -0.00655 0.000001000.00000 79 A52 0.00272 -0.00100 0.000001000.00000 80 A53 -0.07548 0.05282 0.000001000.00000 81 D1 -0.14964 0.02888 0.000001000.00000 82 D2 -0.08410 0.05052 0.000001000.00000 83 D3 0.14951 -0.02804 0.000001000.00000 84 D4 0.07941 -0.02375 0.000001000.00000 85 D5 -0.00111 -0.00551 0.000001000.00000 86 D6 -0.15016 0.12522 0.000001000.00000 87 D7 -0.04548 0.09578 0.000001000.00000 88 D8 0.14943 -0.12830 0.000001000.00000 89 D9 0.00037 0.00243 0.000001000.00000 90 D10 0.10506 -0.02701 0.000001000.00000 91 D11 0.04299 -0.10246 0.000001000.00000 92 D12 -0.10606 0.02827 0.000001000.00000 93 D13 -0.00138 -0.00117 0.000001000.00000 94 D14 0.00725 -0.11239 0.000001000.00000 95 D15 0.08480 -0.11679 0.000001000.00000 96 D16 -0.08896 0.01401 0.000001000.00000 97 D17 -0.01141 0.00962 0.000001000.00000 98 D18 -0.01300 0.00082 0.000001000.00000 99 D19 0.06454 -0.00358 0.000001000.00000 100 D20 0.10767 -0.00070 0.000001000.00000 101 D21 0.04267 0.00292 0.000001000.00000 102 D22 -0.01235 0.00811 0.000001000.00000 103 D23 0.06693 -0.00953 0.000001000.00000 104 D24 0.00192 -0.00592 0.000001000.00000 105 D25 -0.05310 -0.00072 0.000001000.00000 106 D26 0.00516 -0.01824 0.000001000.00000 107 D27 -0.05985 -0.01463 0.000001000.00000 108 D28 -0.11487 -0.00943 0.000001000.00000 109 D29 0.08938 -0.01800 0.000001000.00000 110 D30 0.01702 -0.04351 0.000001000.00000 111 D31 -0.01350 0.11144 0.000001000.00000 112 D32 -0.08586 0.08594 0.000001000.00000 113 D33 0.04110 -0.00844 0.000001000.00000 114 D34 -0.03126 -0.03395 0.000001000.00000 115 D35 -0.05869 0.00762 0.000001000.00000 116 D36 0.00404 0.01177 0.000001000.00000 117 D37 0.05336 -0.00175 0.000001000.00000 118 D38 -0.09681 0.00453 0.000001000.00000 119 D39 -0.03409 0.00868 0.000001000.00000 120 D40 0.01524 -0.00485 0.000001000.00000 121 D41 -0.00136 0.01056 0.000001000.00000 122 D42 0.06136 0.01471 0.000001000.00000 123 D43 0.11069 0.00118 0.000001000.00000 124 D44 -0.04048 -0.00360 0.000001000.00000 125 D45 0.04383 0.02468 0.000001000.00000 126 D46 0.02450 0.00032 0.000001000.00000 127 D47 -0.06456 0.00541 0.000001000.00000 128 D48 0.07269 0.02194 0.000001000.00000 129 D49 -0.05469 -0.03132 0.000001000.00000 130 D50 0.04112 -0.01839 0.000001000.00000 131 D51 0.05375 -0.04834 0.000001000.00000 132 D52 -0.01442 0.01684 0.000001000.00000 133 D53 -0.00180 -0.01310 0.000001000.00000 134 D54 0.06849 -0.13005 0.000001000.00000 135 D55 0.08111 -0.16000 0.000001000.00000 136 D56 -0.01029 0.01465 0.000001000.00000 137 D57 -0.01654 0.02858 0.000001000.00000 138 D58 -0.03489 0.02726 0.000001000.00000 139 D59 -0.03238 0.11651 0.000001000.00000 140 D60 -0.03864 0.13044 0.000001000.00000 141 D61 -0.05698 0.12912 0.000001000.00000 142 D62 0.04158 -0.02634 0.000001000.00000 143 D63 0.03532 -0.01240 0.000001000.00000 144 D64 0.01698 -0.01372 0.000001000.00000 145 D65 -0.00065 -0.01650 0.000001000.00000 146 D66 0.01670 -0.02130 0.000001000.00000 147 D67 -0.01453 0.01139 0.000001000.00000 148 D68 0.00282 0.00659 0.000001000.00000 149 D69 -0.06626 0.05093 0.000001000.00000 150 D70 0.01803 -0.00424 0.000001000.00000 151 D71 -0.06006 0.15460 0.000001000.00000 152 D72 -0.08235 0.05754 0.000001000.00000 153 D73 0.00195 0.00237 0.000001000.00000 154 D74 -0.07615 0.16121 0.000001000.00000 155 D75 0.06295 -0.03461 0.000001000.00000 156 D76 0.03729 -0.01940 0.000001000.00000 157 D77 0.04273 -0.03197 0.000001000.00000 158 D78 0.04890 -0.13053 0.000001000.00000 159 D79 0.02325 -0.11532 0.000001000.00000 160 D80 0.02869 -0.12789 0.000001000.00000 161 D81 -0.02078 0.02127 0.000001000.00000 162 D82 -0.04644 0.03648 0.000001000.00000 163 D83 -0.04100 0.02391 0.000001000.00000 164 D84 -0.08566 0.05884 0.000001000.00000 165 D85 -0.08468 0.03100 0.000001000.00000 166 D86 -0.10200 0.02811 0.000001000.00000 167 D87 -0.00028 -0.00371 0.000001000.00000 168 D88 0.00183 -0.01783 0.000001000.00000 169 D89 0.02115 -0.01122 0.000001000.00000 170 D90 -0.00192 0.01157 0.000001000.00000 171 D91 0.00019 -0.00255 0.000001000.00000 172 D92 0.01950 0.00406 0.000001000.00000 173 D93 -0.01768 0.00790 0.000001000.00000 174 D94 -0.01557 -0.00622 0.000001000.00000 175 D95 0.00375 0.00040 0.000001000.00000 176 D96 0.04975 -0.04886 0.000001000.00000 177 D97 0.06440 -0.01713 0.000001000.00000 178 D98 0.04530 -0.02692 0.000001000.00000 RFO step: Lambda0=2.295322879D-07 Lambda=-1.73020991D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01920605 RMS(Int)= 0.00036830 Iteration 2 RMS(Cart)= 0.00034313 RMS(Int)= 0.00021438 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00021438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63493 0.00189 0.00000 0.00341 0.00357 2.63850 R2 2.62912 0.00240 0.00000 0.00491 0.00514 2.63426 R3 2.00948 -0.00002 0.00000 0.00013 0.00013 2.00962 R4 2.57842 0.00576 0.00000 0.02454 0.02437 2.60279 R5 2.80150 0.00031 0.00000 0.00016 0.00016 2.80166 R6 4.24201 0.00158 0.00000 0.01457 0.01461 4.25662 R7 2.00790 0.00020 0.00000 0.00048 0.00048 2.00837 R8 2.79793 -0.00031 0.00000 -0.00032 -0.00035 2.79758 R9 4.28223 0.00258 0.00000 0.01625 0.01599 4.29822 R10 2.25086 0.00023 0.00000 -0.00002 0.00023 2.25108 R11 2.25176 -0.00041 0.00000 -0.00021 -0.00015 2.25160 R12 4.81856 0.00195 0.00000 0.09077 0.09078 4.90933 R13 5.09389 0.00094 0.00000 0.03907 0.03909 5.13298 R14 2.59162 -0.00309 0.00000 -0.00976 -0.00966 2.58195 R15 2.02974 -0.00028 0.00000 -0.00023 -0.00023 2.02951 R16 2.86921 0.00011 0.00000 -0.00111 -0.00120 2.86801 R17 2.65468 -0.00344 0.00000 -0.01619 -0.01593 2.63875 R18 2.02866 -0.00050 0.00000 -0.00141 -0.00141 2.02725 R19 2.57590 0.00651 0.00000 0.01756 0.01771 2.59361 R20 2.02769 0.00047 0.00000 0.00106 0.00106 2.02874 R21 2.02920 0.00003 0.00000 0.00040 0.00040 2.02960 R22 2.86483 0.00112 0.00000 0.00804 0.00792 2.87275 R23 2.03908 0.00029 0.00000 -0.00005 -0.00011 2.03897 R24 2.05009 0.00020 0.00000 0.00039 0.00039 2.05049 R25 2.93179 0.00324 0.00000 0.01507 0.01476 2.94655 R26 2.03926 0.00049 0.00000 0.00064 0.00063 2.03989 R27 2.05047 -0.00014 0.00000 -0.00045 -0.00045 2.05001 A1 1.91812 0.00281 0.00000 0.00997 0.00987 1.92798 A2 2.21532 -0.00071 0.00000 -0.00264 -0.00279 2.21253 A3 2.08037 0.00025 0.00000 0.00390 0.00401 2.08438 A4 1.58414 0.00046 0.00000 -0.00356 -0.00346 1.58068 A5 1.88245 0.00069 0.00000 0.00312 0.00314 1.88559 A6 1.88239 -0.00072 0.00000 -0.01112 -0.01128 1.87112 A7 1.67952 -0.00023 0.00000 0.00734 0.00726 1.68678 A8 2.20905 0.00017 0.00000 0.00505 0.00497 2.21403 A9 1.88761 0.00006 0.00000 -0.00403 -0.00395 1.88366 A10 1.87530 -0.00096 0.00000 0.00023 -0.00004 1.87526 A11 2.10109 -0.00024 0.00000 -0.00469 -0.00466 2.09643 A12 1.54835 0.00095 0.00000 0.01850 0.01852 1.56687 A13 1.68596 -0.00009 0.00000 -0.01356 -0.01361 1.67234 A14 1.86523 -0.00138 0.00000 -0.00317 -0.00340 1.86183 A15 2.12638 0.00173 0.00000 0.00640 0.00676 2.13314 A16 2.29022 -0.00034 0.00000 -0.00216 -0.00250 2.28772 A17 1.86779 -0.00216 0.00000 -0.00805 -0.00823 1.85955 A18 2.13195 0.00155 0.00000 0.00451 0.00463 2.13658 A19 2.28310 0.00061 0.00000 0.00364 0.00369 2.28679 A20 1.16784 -0.00006 0.00000 -0.03304 -0.03306 1.13478 A21 1.13059 0.00034 0.00000 0.00238 0.00231 1.13290 A22 1.63202 0.00108 0.00000 0.01758 0.01744 1.64947 A23 1.72221 -0.00071 0.00000 -0.00222 -0.00222 1.71999 A24 1.69168 0.00035 0.00000 0.01046 0.01047 1.70215 A25 2.10183 -0.00043 0.00000 -0.00603 -0.00597 2.09586 A26 2.09559 0.00059 0.00000 -0.00059 -0.00092 2.09467 A27 2.02282 -0.00042 0.00000 -0.00317 -0.00323 2.01960 A28 2.07553 0.00218 0.00000 0.00189 0.00086 2.07640 A29 2.09580 -0.00062 0.00000 -0.00619 -0.00662 2.08917 A30 2.08721 -0.00162 0.00000 -0.00911 -0.00955 2.07767 A31 2.07980 -0.00129 0.00000 -0.00033 -0.00155 2.07825 A32 2.08126 -0.00040 0.00000 0.00419 0.00337 2.08464 A33 2.08491 0.00203 0.00000 0.01608 0.01540 2.10031 A34 1.64642 0.00011 0.00000 -0.00700 -0.00695 1.63947 A35 1.70536 -0.00051 0.00000 0.00262 0.00270 1.70806 A36 1.72342 0.00047 0.00000 0.00687 0.00676 1.73018 A37 2.09668 0.00078 0.00000 -0.00130 -0.00114 2.09554 A38 2.08069 -0.00026 0.00000 0.00469 0.00459 2.08528 A39 2.03125 -0.00054 0.00000 -0.00427 -0.00435 2.02690 A40 1.93364 -0.00007 0.00000 0.00357 0.00373 1.93737 A41 1.85445 -0.00011 0.00000 0.00156 0.00157 1.85601 A42 1.97096 -0.00031 0.00000 -0.00835 -0.00847 1.96250 A43 1.84873 0.00005 0.00000 0.00358 0.00374 1.85247 A44 1.95463 0.00039 0.00000 -0.00352 -0.00378 1.95084 A45 1.89395 0.00005 0.00000 0.00431 0.00435 1.89830 A46 2.21331 0.00022 0.00000 -0.01150 -0.01178 2.20152 A47 1.97013 -0.00102 0.00000 -0.00335 -0.00348 1.96665 A48 1.94033 0.00016 0.00000 0.00503 0.00512 1.94545 A49 1.84815 0.00030 0.00000 -0.00049 -0.00052 1.84764 A50 1.95270 0.00071 0.00000 -0.00379 -0.00383 1.94887 A51 1.89116 -0.00001 0.00000 0.00068 0.00076 1.89192 A52 1.85374 -0.00012 0.00000 0.00237 0.00240 1.85614 A53 2.14175 0.00008 0.00000 0.00046 0.00022 2.14197 D1 -0.07102 0.00018 0.00000 -0.02807 -0.02813 -0.09915 D2 3.12066 -0.00008 0.00000 -0.04770 -0.04778 3.07288 D3 0.08226 -0.00022 0.00000 0.02418 0.02417 0.10643 D4 -3.08506 -0.00020 0.00000 0.02793 0.02788 -3.05717 D5 -0.03219 0.00073 0.00000 0.01506 0.01504 -0.01715 D6 2.67224 0.00063 0.00000 0.00459 0.00473 2.67697 D7 -1.80828 0.00016 0.00000 -0.01220 -0.01215 -1.82043 D8 -2.68571 0.00009 0.00000 0.00420 0.00408 -2.68164 D9 0.01872 -0.00001 0.00000 -0.00627 -0.00623 0.01249 D10 1.82138 -0.00048 0.00000 -0.02305 -0.02311 1.79827 D11 1.80124 0.00036 0.00000 -0.00083 -0.00077 1.80047 D12 -1.77752 0.00027 0.00000 -0.01130 -0.01107 -1.78859 D13 0.02515 -0.00020 0.00000 -0.02808 -0.02795 -0.00281 D14 -2.75958 0.00000 0.00000 -0.01788 -0.01787 -2.77745 D15 0.41079 -0.00003 0.00000 -0.02206 -0.02201 0.38877 D16 -0.06182 0.00025 0.00000 -0.01013 -0.01007 -0.07189 D17 3.10855 0.00022 0.00000 -0.01432 -0.01421 3.09434 D18 1.87636 -0.00045 0.00000 -0.01853 -0.01864 1.85772 D19 -1.23646 -0.00047 0.00000 -0.02271 -0.02279 -1.25924 D20 1.22944 0.00041 0.00000 0.01410 0.01432 1.24377 D21 -0.88617 -0.00032 0.00000 0.01642 0.01645 -0.86972 D22 -2.95137 0.00025 0.00000 0.01858 0.01867 -2.93270 D23 -1.03010 0.00119 0.00000 0.02164 0.02188 -1.00822 D24 3.13747 0.00045 0.00000 0.02396 0.02400 -3.12171 D25 1.07227 0.00103 0.00000 0.02612 0.02622 1.09850 D26 -2.96833 0.00071 0.00000 0.01812 0.01846 -2.94987 D27 1.19924 -0.00003 0.00000 0.02044 0.02059 1.21983 D28 -0.86596 0.00055 0.00000 0.02260 0.02281 -0.84315 D29 0.03065 -0.00016 0.00000 0.02074 0.02059 0.05123 D30 3.11566 0.00021 0.00000 0.04325 0.04301 -3.12452 D31 2.76709 -0.00013 0.00000 0.01392 0.01395 2.78104 D32 -0.43108 0.00024 0.00000 0.03643 0.03637 -0.39471 D33 -1.90365 0.00090 0.00000 0.02685 0.02687 -1.87678 D34 1.18136 0.00127 0.00000 0.04936 0.04930 1.23065 D35 0.98805 0.00023 0.00000 0.02107 0.02105 1.00910 D36 3.10875 -0.00010 0.00000 0.01833 0.01837 3.12712 D37 -1.12155 -0.00061 0.00000 0.01704 0.01702 -1.10454 D38 -1.24847 -0.00010 0.00000 0.00855 0.00847 -1.24000 D39 0.87223 -0.00043 0.00000 0.00580 0.00580 0.87802 D40 2.92511 -0.00094 0.00000 0.00451 0.00445 2.92956 D41 2.93258 0.00002 0.00000 0.01160 0.01163 2.94421 D42 -1.22991 -0.00030 0.00000 0.00886 0.00896 -1.22095 D43 0.82297 -0.00082 0.00000 0.00756 0.00760 0.83058 D44 1.44405 -0.00032 0.00000 -0.02174 -0.02168 1.42237 D45 -1.63380 -0.00064 0.00000 -0.04679 -0.04675 -1.68054 D46 -1.43335 0.00057 0.00000 -0.00038 -0.00043 -1.43377 D47 1.67575 0.00055 0.00000 0.00417 0.00410 1.67985 D48 0.94058 -0.00015 0.00000 0.03351 0.03299 0.97356 D49 -0.93639 0.00045 0.00000 0.03326 0.03333 -0.90306 D50 -1.19272 0.00036 0.00000 0.04961 0.04983 -1.14289 D51 1.71128 -0.00011 0.00000 -0.01519 -0.01519 1.69609 D52 -2.97638 0.00062 0.00000 0.04257 0.04294 -2.93344 D53 -0.07238 0.00015 0.00000 -0.02223 -0.02208 -0.09446 D54 0.55408 0.00152 0.00000 0.07225 0.07241 0.62649 D55 -2.82511 0.00105 0.00000 0.00745 0.00739 -2.81772 D56 -1.02033 0.00066 0.00000 0.01751 0.01792 -1.00241 D57 -3.02058 0.00069 0.00000 0.01068 0.01077 -3.00980 D58 1.18836 0.00088 0.00000 0.00912 0.00924 1.19760 D59 -2.73316 -0.00094 0.00000 -0.00929 -0.00872 -2.74188 D60 1.54978 -0.00091 0.00000 -0.01613 -0.01587 1.53391 D61 -0.52447 -0.00072 0.00000 -0.01769 -0.01741 -0.54188 D62 0.78038 -0.00007 0.00000 0.01975 0.02013 0.80051 D63 -1.21987 -0.00004 0.00000 0.01291 0.01298 -1.20689 D64 2.98907 0.00015 0.00000 0.01135 0.01145 3.00051 D65 0.04171 -0.00137 0.00000 -0.08670 -0.08665 -0.04494 D66 2.89222 0.00028 0.00000 -0.00795 -0.00824 2.88398 D67 -2.86348 -0.00104 0.00000 -0.02262 -0.02246 -2.88594 D68 -0.01297 0.00062 0.00000 0.05613 0.05595 0.04298 D69 1.15625 0.00143 0.00000 0.05748 0.05735 1.21360 D70 2.92792 0.00106 0.00000 0.05605 0.05608 2.98401 D71 -0.63335 0.00086 0.00000 0.05267 0.05267 -0.58068 D72 -1.69364 0.00018 0.00000 -0.01942 -0.01972 -1.71337 D73 0.07803 -0.00019 0.00000 -0.02085 -0.02098 0.05705 D74 2.79994 -0.00038 0.00000 -0.02423 -0.02440 2.77554 D75 -1.15050 -0.00105 0.00000 0.00116 0.00116 -1.14934 D76 1.06036 -0.00077 0.00000 -0.00252 -0.00261 1.05775 D77 3.06632 -0.00067 0.00000 0.00248 0.00248 3.06880 D78 0.59478 -0.00070 0.00000 -0.00178 -0.00179 0.59299 D79 2.80564 -0.00042 0.00000 -0.00546 -0.00555 2.80009 D80 -1.47158 -0.00032 0.00000 -0.00045 -0.00047 -1.47205 D81 -2.95112 -0.00058 0.00000 -0.00444 -0.00442 -2.95554 D82 -0.74026 -0.00030 0.00000 -0.00812 -0.00819 -0.74845 D83 1.26570 -0.00020 0.00000 -0.00311 -0.00310 1.26260 D84 0.39007 0.00005 0.00000 -0.03495 -0.03481 0.35526 D85 2.39390 -0.00008 0.00000 -0.02940 -0.02904 2.36485 D86 -1.82765 0.00022 0.00000 -0.02392 -0.02356 -1.85121 D87 -0.03145 -0.00007 0.00000 -0.01560 -0.01554 -0.04699 D88 -2.23572 -0.00004 0.00000 -0.01659 -0.01654 -2.25225 D89 2.00964 -0.00030 0.00000 -0.01772 -0.01774 1.99190 D90 2.16602 -0.00010 0.00000 -0.02036 -0.02032 2.14571 D91 -0.03824 -0.00007 0.00000 -0.02135 -0.02131 -0.05955 D92 -2.07607 -0.00033 0.00000 -0.02249 -0.02251 -2.09858 D93 -2.08262 0.00022 0.00000 -0.01535 -0.01523 -2.09786 D94 1.99630 0.00025 0.00000 -0.01634 -0.01623 1.98007 D95 -0.04153 -0.00001 0.00000 -0.01747 -0.01743 -0.05896 D96 -0.40109 0.00050 0.00000 -0.01976 -0.01979 -0.42088 D97 1.81931 -0.00017 0.00000 -0.02323 -0.02339 1.79592 D98 -2.40358 0.00013 0.00000 -0.02302 -0.02310 -2.42668 Item Value Threshold Converged? Maximum Force 0.006507 0.000450 NO RMS Force 0.001083 0.000300 NO Maximum Displacement 0.102489 0.001800 NO RMS Displacement 0.019238 0.001200 NO Predicted change in Energy=-9.381327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.923165 0.045820 0.423131 2 6 0 0.305467 0.717889 -1.076748 3 1 0 -0.026778 1.360327 -1.856362 4 6 0 0.339755 -0.658806 -1.101216 5 1 0 0.026284 -1.290216 -1.896558 6 6 0 1.404577 -1.104621 -0.174379 7 6 0 1.359993 1.186869 -0.146124 8 8 0 1.792315 -2.195623 0.105586 9 8 0 1.712550 2.286902 0.145925 10 6 0 -1.395710 -1.406701 0.164588 11 6 0 -2.349734 -0.757230 -0.566733 12 6 0 -2.363150 0.639060 -0.572740 13 6 0 -1.452397 1.318126 0.197386 14 1 0 -1.244257 -2.462076 0.035531 15 1 0 -2.885698 -1.286465 -1.330603 16 1 0 -2.939793 1.158039 -1.314821 17 1 0 -1.350139 2.382524 0.096838 18 6 0 -0.935332 -0.832861 1.492038 19 1 0 0.047448 -1.195735 1.750208 20 1 0 -1.609774 -1.226748 2.245271 21 6 0 -1.003431 0.724589 1.522957 22 1 0 -0.071849 1.157667 1.854374 23 1 0 -1.753070 1.020190 2.249247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.306135 0.000000 3 H 3.275102 1.063443 0.000000 4 C 2.308098 1.377339 2.186662 0.000000 5 H 3.280869 2.186896 2.651378 1.062785 0.000000 6 C 1.396233 2.311678 3.309654 1.480413 2.213602 7 C 1.393990 1.482575 2.208650 2.315082 3.313419 8 O 2.267604 3.478101 4.450069 2.434771 2.819079 9 O 2.267962 2.436517 2.809441 3.480966 4.450955 10 C 3.632024 2.991456 3.689805 2.274521 2.506783 11 C 4.458967 3.079965 3.397545 2.743850 2.774522 12 C 4.440292 2.716938 2.761620 3.044575 3.344248 13 C 3.614435 2.252507 2.500410 2.967564 3.657122 14 H 4.058613 3.708232 4.435344 2.655761 2.592392 15 H 5.289209 3.776958 3.931329 3.293952 2.966473 16 H 5.282601 3.283614 2.969822 3.755261 3.889728 17 H 4.034994 2.624757 2.571218 3.679778 4.399680 18 C 3.175791 3.247010 4.104549 2.895014 3.551966 19 H 2.611687 3.423479 4.421120 2.916222 3.648050 20 H 4.173881 4.299485 5.101199 3.914358 4.453702 21 C 3.199267 2.910623 3.574606 3.256411 4.100346 22 H 2.695318 2.987850 3.716539 3.493494 4.480094 23 H 4.218863 3.923163 4.466744 4.292382 5.068705 6 7 8 9 10 6 C 0.000000 7 C 2.292098 0.000000 8 O 1.191221 3.419286 0.000000 9 O 3.420508 1.191496 4.483417 0.000000 10 C 2.836858 3.796979 3.284720 4.827457 0.000000 11 C 3.790709 4.209336 4.435940 5.126088 1.366311 12 C 4.170717 3.787332 5.075770 4.454570 2.380070 13 C 3.764334 2.836329 4.783620 3.310297 2.725614 14 H 2.983801 4.486637 3.049045 5.595328 1.073969 15 H 4.447064 5.054331 4.977250 6.007743 2.114265 16 H 5.029293 4.455877 5.971386 5.005238 3.339272 17 H 4.452213 2.972110 5.552885 3.064575 3.790105 18 C 2.885476 3.468631 3.349542 4.307694 1.517684 19 H 2.356721 3.315969 2.597907 4.180317 2.154391 20 H 3.867290 4.512630 4.134148 5.271701 2.099392 21 C 3.467775 2.930069 4.284015 3.422513 2.557625 22 H 3.378404 2.460287 4.216387 2.716257 3.344244 23 H 4.512153 3.931506 5.244664 4.247240 3.219210 11 12 13 14 15 11 C 0.000000 12 C 1.396367 0.000000 13 C 2.386670 1.372478 0.000000 14 H 2.119269 3.352455 3.789386 0.000000 15 H 1.072774 2.134258 3.342602 2.437768 0.000000 16 H 2.139173 1.073565 2.127145 4.219423 2.445153 17 H 3.361186 2.124663 1.074016 4.846145 4.225755 18 C 2.498958 2.910073 2.563245 2.207077 3.460778 19 H 3.362586 3.817531 3.313652 2.492436 4.254759 20 H 2.945396 3.462659 3.270319 2.557849 3.797160 21 C 2.893981 2.499619 1.520196 3.524949 3.966115 22 H 3.836320 3.377854 2.162700 4.217258 4.902612 23 H 3.383042 2.912227 2.095067 4.157597 4.406680 16 17 18 19 20 16 H 0.000000 17 H 2.453395 0.000000 18 C 3.982463 3.529497 0.000000 19 H 4.884492 4.182203 1.078974 0.000000 20 H 4.486694 4.208328 1.085071 1.729865 0.000000 21 C 3.462710 2.214220 1.559245 2.200826 2.167281 22 H 4.274214 2.494641 2.199794 2.358725 2.864166 23 H 3.758976 2.578986 2.162374 2.898488 2.251507 21 22 23 21 C 0.000000 22 H 1.079462 0.000000 23 H 1.084821 1.732435 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.972997 0.039764 0.377574 2 6 0 -0.399005 -0.698372 -1.137670 3 1 0 -0.102417 -1.351444 -1.922808 4 6 0 -0.370067 0.678549 -1.155359 5 1 0 -0.033713 1.298904 -1.950052 6 6 0 -1.406406 1.168155 -0.218390 7 6 0 -1.467138 -1.123075 -0.201322 8 8 0 -1.741448 2.274400 0.069663 9 8 0 -1.867803 -2.207197 0.088176 10 6 0 1.407232 1.339397 0.100801 11 6 0 2.324954 0.650456 -0.640786 12 6 0 2.274040 -0.744924 -0.653505 13 6 0 1.338675 -1.385285 0.120268 14 1 0 1.303573 2.401262 -0.022109 15 1 0 2.879087 1.158352 -1.406177 16 1 0 2.820720 -1.286101 -1.402378 17 1 0 1.186796 -2.443329 0.015459 18 6 0 0.930686 0.780606 1.428965 19 1 0 -0.032427 1.186981 1.696280 20 1 0 1.628056 1.139227 2.178929 21 6 0 0.927250 -0.778466 1.451994 22 1 0 -0.020821 -1.169916 1.788398 23 1 0 1.667801 -1.111916 2.171182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2015098 0.9035776 0.6875181 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5632559324 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005068 -0.001973 0.000666 Ang= -0.63 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603172210 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001060748 -0.000166193 0.001095203 2 6 -0.000440574 -0.004575100 -0.001069878 3 1 -0.000115087 -0.000479328 -0.000290664 4 6 0.000751314 0.004558732 0.000638345 5 1 0.000239947 0.000056578 -0.000365463 6 6 -0.000602945 0.000631521 -0.001336492 7 6 -0.001254253 -0.000784009 0.000577326 8 8 0.001180903 0.000039969 -0.000422920 9 8 0.000158113 -0.000963406 -0.000336269 10 6 0.001314816 -0.001962460 0.003719278 11 6 0.002939090 0.000932894 -0.006520929 12 6 -0.002094619 0.003695710 0.005536466 13 6 -0.001378064 -0.001430966 -0.002327669 14 1 0.000239622 -0.000025570 -0.000324185 15 1 -0.001780931 -0.000407584 0.000750884 16 1 0.000982489 0.000080869 -0.000060278 17 1 0.000006162 -0.000105344 0.000043471 18 6 0.000736643 0.000111849 0.000243209 19 1 -0.001077175 0.000249959 0.001161759 20 1 -0.000223704 0.000510239 -0.000301124 21 6 -0.000820885 -0.000162895 -0.000065635 22 1 0.000078288 -0.000067464 -0.000384605 23 1 0.000100101 0.000262000 0.000040170 ------------------------------------------------------------------- Cartesian Forces: Max 0.006520929 RMS 0.001675488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004032804 RMS 0.000630818 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 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 --- -0.07071 -0.00147 0.00348 0.00837 0.01250 Eigenvalues --- 0.01428 0.01511 0.01959 0.02182 0.02370 Eigenvalues --- 0.02602 0.02645 0.02947 0.03122 0.03461 Eigenvalues --- 0.03587 0.03776 0.04659 0.04886 0.05210 Eigenvalues --- 0.05542 0.06510 0.06863 0.06948 0.07087 Eigenvalues --- 0.07441 0.07937 0.08628 0.09425 0.09880 Eigenvalues --- 0.10445 0.10680 0.11820 0.14259 0.15344 Eigenvalues --- 0.15773 0.16648 0.18780 0.19012 0.19403 Eigenvalues --- 0.22259 0.23635 0.25201 0.27780 0.28880 Eigenvalues --- 0.29707 0.30680 0.32773 0.34138 0.35215 Eigenvalues --- 0.35826 0.35835 0.35886 0.35908 0.36033 Eigenvalues --- 0.36051 0.37064 0.37092 0.42040 0.54210 Eigenvalues --- 0.56956 1.01416 1.020911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D71 1 0.53183 0.50556 0.20832 -0.16065 0.15929 D74 D78 D80 D8 D60 1 0.15806 -0.13148 -0.12865 -0.12788 0.12775 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05197 0.01407 0.00078 -0.07071 2 R2 0.05300 0.01007 0.00063 -0.00147 3 R3 0.00355 -0.00469 0.00110 0.00348 4 R4 0.02407 -0.10421 -0.00070 0.00837 5 R5 0.00469 -0.00644 -0.00030 0.01250 6 R6 -0.34167 0.50556 0.00041 0.01428 7 R7 0.00369 -0.00547 0.00001 0.01511 8 R8 0.00551 -0.00427 0.00031 0.01959 9 R9 -0.38666 0.53183 -0.00107 0.02182 10 R10 0.00517 -0.00234 -0.00006 0.02370 11 R11 0.00536 -0.00297 0.00166 0.02602 12 R12 0.31377 0.02740 -0.00077 0.02645 13 R13 0.25262 0.10280 -0.00064 0.02947 14 R14 0.04551 -0.09388 0.00019 0.03122 15 R15 0.00118 -0.00271 -0.00009 0.03461 16 R16 0.00463 -0.00521 0.00031 0.03587 17 R17 -0.23358 0.20832 0.00133 0.03776 18 R18 -0.00031 0.00365 0.00016 0.04659 19 R19 0.04796 -0.10366 0.00037 0.04886 20 R20 -0.00047 0.00353 0.00015 0.05210 21 R21 0.00117 -0.00407 0.00042 0.05542 22 R22 0.00964 0.00181 0.00086 0.06510 23 R23 -0.00125 0.00030 0.00016 0.06863 24 R24 -0.00074 0.00234 0.00007 0.06948 25 R25 -0.17409 0.03347 0.00014 0.07087 26 R26 -0.00390 0.00136 0.00003 0.07441 27 R27 -0.00069 0.00191 0.00022 0.07937 28 A1 0.03710 -0.02590 0.00065 0.08628 29 A2 0.02846 0.04169 0.00045 0.09425 30 A3 -0.10530 -0.00425 0.00063 0.09880 31 A4 -0.00124 -0.08404 -0.00073 0.10445 32 A5 0.02057 0.01992 0.00002 0.10680 33 A6 0.04013 -0.00758 -0.00071 0.11820 34 A7 0.07406 -0.02712 -0.00116 0.14259 35 A8 0.02455 0.03559 -0.00037 0.15344 36 A9 0.02252 0.01327 -0.00008 0.15773 37 A10 0.00964 0.00058 -0.00068 0.16648 38 A11 -0.09964 0.00569 -0.00155 0.18780 39 A12 0.01815 -0.08707 0.00069 0.19012 40 A13 0.08309 -0.03172 0.00061 0.19403 41 A14 -0.04893 -0.00132 0.00119 0.22259 42 A15 0.04707 -0.01257 0.00044 0.23635 43 A16 -0.00031 0.01323 -0.00057 0.25201 44 A17 -0.04830 -0.00317 -0.00023 0.27780 45 A18 0.04685 -0.00728 0.00391 0.28880 46 A19 -0.00017 0.01056 0.00147 0.29707 47 A20 -0.08011 0.04455 0.00399 0.30680 48 A21 -0.05742 0.01915 -0.00014 0.32773 49 A22 0.02490 -0.05291 -0.00093 0.34138 50 A23 0.02607 -0.00381 -0.00245 0.35215 51 A24 0.02896 -0.07170 0.00010 0.35826 52 A25 0.05077 0.01634 -0.00052 0.35835 53 A26 -0.11897 0.03088 -0.00005 0.35886 54 A27 0.03506 0.00494 -0.00016 0.35908 55 A28 0.04241 0.00935 0.00031 0.36033 56 A29 -0.01379 -0.00253 -0.00054 0.36051 57 A30 -0.02209 -0.01603 0.00015 0.37064 58 A31 0.04520 0.01844 0.00103 0.37092 59 A32 -0.02488 -0.01461 -0.00195 0.42040 60 A33 -0.01766 -0.00327 -0.00203 0.54210 61 A34 0.01248 -0.05692 0.00009 0.56956 62 A35 0.05927 -0.01929 -0.00070 1.01416 63 A36 0.01161 -0.06590 0.00014 1.02091 64 A37 0.05134 0.01087 0.000001000.00000 65 A38 -0.12144 0.03249 0.000001000.00000 66 A39 0.03572 0.01505 0.000001000.00000 67 A40 0.00183 -0.00114 0.000001000.00000 68 A41 -0.00288 -0.02235 0.000001000.00000 69 A42 0.03510 0.02617 0.000001000.00000 70 A43 0.00652 -0.00054 0.000001000.00000 71 A44 -0.04064 -0.00573 0.000001000.00000 72 A45 0.00038 0.00114 0.000001000.00000 73 A46 -0.07668 0.06184 0.000001000.00000 74 A47 0.03226 0.02814 0.000001000.00000 75 A48 0.00313 -0.00463 0.000001000.00000 76 A49 0.00112 -0.01592 0.000001000.00000 77 A50 -0.03964 -0.00284 0.000001000.00000 78 A51 0.00170 -0.00680 0.000001000.00000 79 A52 0.00204 -0.00058 0.000001000.00000 80 A53 -0.07474 0.05275 0.000001000.00000 81 D1 -0.14414 0.02524 0.000001000.00000 82 D2 -0.07769 0.04520 0.000001000.00000 83 D3 0.14470 -0.02496 0.000001000.00000 84 D4 0.07581 -0.02047 0.000001000.00000 85 D5 -0.00191 -0.00366 0.000001000.00000 86 D6 -0.15268 0.12541 0.000001000.00000 87 D7 -0.04677 0.09526 0.000001000.00000 88 D8 0.15255 -0.12788 0.000001000.00000 89 D9 0.00178 0.00119 0.000001000.00000 90 D10 0.10769 -0.02896 0.000001000.00000 91 D11 0.04492 -0.10218 0.000001000.00000 92 D12 -0.10585 0.02688 0.000001000.00000 93 D13 0.00006 -0.00327 0.000001000.00000 94 D14 0.01547 -0.11508 0.000001000.00000 95 D15 0.09183 -0.11977 0.000001000.00000 96 D16 -0.08616 0.01251 0.000001000.00000 97 D17 -0.00980 0.00783 0.000001000.00000 98 D18 -0.00875 -0.00139 0.000001000.00000 99 D19 0.06760 -0.00607 0.000001000.00000 100 D20 0.10494 0.00230 0.000001000.00000 101 D21 0.04021 0.00588 0.000001000.00000 102 D22 -0.01501 0.01116 0.000001000.00000 103 D23 0.06414 -0.00653 0.000001000.00000 104 D24 -0.00059 -0.00295 0.000001000.00000 105 D25 -0.05582 0.00233 0.000001000.00000 106 D26 0.00421 -0.01585 0.000001000.00000 107 D27 -0.06052 -0.01227 0.000001000.00000 108 D28 -0.11575 -0.00699 0.000001000.00000 109 D29 0.08398 -0.01448 0.000001000.00000 110 D30 0.01042 -0.03755 0.000001000.00000 111 D31 -0.01994 0.11318 0.000001000.00000 112 D32 -0.09350 0.09011 0.000001000.00000 113 D33 0.03659 -0.00599 0.000001000.00000 114 D34 -0.03697 -0.02906 0.000001000.00000 115 D35 -0.06016 0.00985 0.000001000.00000 116 D36 0.00240 0.01409 0.000001000.00000 117 D37 0.05157 0.00125 0.000001000.00000 118 D38 -0.09626 0.00624 0.000001000.00000 119 D39 -0.03370 0.01048 0.000001000.00000 120 D40 0.01547 -0.00236 0.000001000.00000 121 D41 -0.00261 0.01232 0.000001000.00000 122 D42 0.05994 0.01656 0.000001000.00000 123 D43 0.10912 0.00372 0.000001000.00000 124 D44 -0.03378 -0.00668 0.000001000.00000 125 D45 0.05124 0.01916 0.000001000.00000 126 D46 0.02208 0.00146 0.000001000.00000 127 D47 -0.06587 0.00689 0.000001000.00000 128 D48 0.06640 0.02864 0.000001000.00000 129 D49 -0.05827 -0.02556 0.000001000.00000 130 D50 0.03743 -0.01397 0.000001000.00000 131 D51 0.05771 -0.05070 0.000001000.00000 132 D52 -0.01908 0.01941 0.000001000.00000 133 D53 0.00120 -0.01732 0.000001000.00000 134 D54 0.06302 -0.12391 0.000001000.00000 135 D55 0.08331 -0.16065 0.000001000.00000 136 D56 -0.01120 0.01522 0.000001000.00000 137 D57 -0.01821 0.02896 0.000001000.00000 138 D58 -0.03663 0.02699 0.000001000.00000 139 D59 -0.03050 0.11401 0.000001000.00000 140 D60 -0.03752 0.12775 0.000001000.00000 141 D61 -0.05593 0.12578 0.000001000.00000 142 D62 0.04245 -0.02560 0.000001000.00000 143 D63 0.03543 -0.01186 0.000001000.00000 144 D64 0.01702 -0.01383 0.000001000.00000 145 D65 0.00576 -0.02639 0.000001000.00000 146 D66 0.01756 -0.02380 0.000001000.00000 147 D67 -0.01574 0.00778 0.000001000.00000 148 D68 -0.00395 0.01036 0.000001000.00000 149 D69 -0.07214 0.05504 0.000001000.00000 150 D70 0.01440 0.00009 0.000001000.00000 151 D71 -0.06893 0.15929 0.000001000.00000 152 D72 -0.08324 0.05381 0.000001000.00000 153 D73 0.00329 -0.00114 0.000001000.00000 154 D74 -0.08003 0.15806 0.000001000.00000 155 D75 0.06295 -0.03327 0.000001000.00000 156 D76 0.03787 -0.01839 0.000001000.00000 157 D77 0.04250 -0.03043 0.000001000.00000 158 D78 0.05292 -0.13148 0.000001000.00000 159 D79 0.02785 -0.11660 0.000001000.00000 160 D80 0.03247 -0.12865 0.000001000.00000 161 D81 -0.02158 0.02043 0.000001000.00000 162 D82 -0.04665 0.03531 0.000001000.00000 163 D83 -0.04203 0.02326 0.000001000.00000 164 D84 -0.07996 0.05332 0.000001000.00000 165 D85 -0.07880 0.02603 0.000001000.00000 166 D86 -0.09652 0.02396 0.000001000.00000 167 D87 0.00265 -0.00596 0.000001000.00000 168 D88 0.00475 -0.01995 0.000001000.00000 169 D89 0.02396 -0.01345 0.000001000.00000 170 D90 0.00045 0.00857 0.000001000.00000 171 D91 0.00255 -0.00542 0.000001000.00000 172 D92 0.02176 0.00108 0.000001000.00000 173 D93 -0.01503 0.00528 0.000001000.00000 174 D94 -0.01293 -0.00871 0.000001000.00000 175 D95 0.00627 -0.00221 0.000001000.00000 176 D96 0.05233 -0.05138 0.000001000.00000 177 D97 0.06653 -0.01971 0.000001000.00000 178 D98 0.04825 -0.02980 0.000001000.00000 RFO step: Lambda0=8.525683095D-06 Lambda=-1.84051499D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.04018879 RMS(Int)= 0.00333612 Iteration 2 RMS(Cart)= 0.00290517 RMS(Int)= 0.00072567 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00072565 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63850 -0.00071 0.00000 0.00012 0.00023 2.63872 R2 2.63426 -0.00046 0.00000 0.00375 0.00473 2.63899 R3 2.00962 -0.00004 0.00000 0.00013 0.00013 2.00975 R4 2.60279 -0.00403 0.00000 -0.01742 -0.01800 2.58479 R5 2.80166 0.00012 0.00000 -0.00012 0.00041 2.80207 R6 4.25662 0.00111 0.00000 0.02659 0.02680 4.28342 R7 2.00837 0.00017 0.00000 0.00087 0.00087 2.00924 R8 2.79758 0.00003 0.00000 0.00009 0.00008 2.79766 R9 4.29822 0.00016 0.00000 -0.03519 -0.03656 4.26166 R10 2.25108 -0.00011 0.00000 -0.00035 0.00129 2.25237 R11 2.25160 -0.00064 0.00000 -0.00057 -0.00059 2.25101 R12 4.90933 0.00125 0.00000 0.24978 0.24930 5.15863 R13 5.13298 -0.00048 0.00000 0.10555 0.10610 5.23908 R14 2.58195 0.00285 0.00000 0.02030 0.02067 2.60262 R15 2.02951 0.00010 0.00000 0.00086 0.00086 2.03037 R16 2.86801 -0.00008 0.00000 0.00381 0.00382 2.87182 R17 2.63875 0.00103 0.00000 0.00454 0.00530 2.64405 R18 2.02725 0.00056 0.00000 0.00194 0.00194 2.02919 R19 2.59361 -0.00339 0.00000 -0.01089 -0.01054 2.58307 R20 2.02874 -0.00045 0.00000 -0.00202 -0.00202 2.02673 R21 2.02960 -0.00011 0.00000 -0.00028 -0.00028 2.02932 R22 2.87275 -0.00003 0.00000 -0.00310 -0.00380 2.86895 R23 2.03897 -0.00018 0.00000 -0.00255 -0.00335 2.03561 R24 2.05049 -0.00026 0.00000 -0.00111 -0.00111 2.04937 R25 2.94655 -0.00030 0.00000 -0.00001 -0.00088 2.94567 R26 2.03989 -0.00033 0.00000 -0.00121 -0.00097 2.03892 R27 2.05001 0.00003 0.00000 0.00011 0.00011 2.05012 A1 1.92798 -0.00181 0.00000 -0.01201 -0.01284 1.91515 A2 2.21253 -0.00002 0.00000 -0.00094 -0.00088 2.21165 A3 2.08438 0.00023 0.00000 0.00219 0.00276 2.08713 A4 1.58068 -0.00025 0.00000 -0.01179 -0.01152 1.56916 A5 1.88559 -0.00036 0.00000 -0.00389 -0.00445 1.88114 A6 1.87112 0.00081 0.00000 0.00602 0.00553 1.87665 A7 1.68678 -0.00022 0.00000 0.01397 0.01406 1.70085 A8 2.21403 -0.00032 0.00000 -0.00421 -0.00422 2.20981 A9 1.88366 0.00047 0.00000 0.00507 0.00538 1.88904 A10 1.87526 0.00002 0.00000 0.00031 -0.00035 1.87490 A11 2.09643 -0.00019 0.00000 -0.00671 -0.00693 2.08950 A12 1.56687 0.00027 0.00000 0.02038 0.02105 1.58792 A13 1.67234 -0.00029 0.00000 -0.01119 -0.01170 1.66064 A14 1.86183 0.00064 0.00000 -0.00150 -0.00319 1.85864 A15 2.13314 -0.00098 0.00000 0.00019 0.00251 2.13564 A16 2.28772 0.00034 0.00000 0.00143 0.00079 2.28851 A17 1.85955 0.00103 0.00000 0.00366 0.00270 1.86225 A18 2.13658 -0.00087 0.00000 -0.00331 -0.00384 2.13274 A19 2.28679 -0.00015 0.00000 0.00079 0.00104 2.28783 A20 1.13478 0.00008 0.00000 -0.08201 -0.08255 1.05222 A21 1.13290 0.00017 0.00000 -0.00753 -0.00844 1.12446 A22 1.64947 -0.00058 0.00000 -0.01365 -0.01272 1.63675 A23 1.71999 0.00001 0.00000 0.00318 0.00275 1.72274 A24 1.70215 0.00034 0.00000 0.01858 0.01761 1.71976 A25 2.09586 0.00020 0.00000 0.00213 0.00214 2.09799 A26 2.09467 -0.00029 0.00000 -0.00577 -0.00591 2.08877 A27 2.01960 0.00019 0.00000 0.00058 0.00084 2.02044 A28 2.07640 -0.00069 0.00000 0.00214 0.00152 2.07792 A29 2.08917 0.00070 0.00000 0.01005 0.00914 2.09831 A30 2.07767 0.00033 0.00000 0.00731 0.00636 2.08402 A31 2.07825 0.00026 0.00000 -0.00345 -0.00356 2.07469 A32 2.08464 0.00012 0.00000 0.00080 0.00025 2.08489 A33 2.10031 -0.00059 0.00000 -0.00626 -0.00663 2.09367 A34 1.63947 0.00016 0.00000 0.00207 0.00250 1.64197 A35 1.70806 0.00045 0.00000 0.01281 0.01319 1.72124 A36 1.73018 -0.00034 0.00000 0.00158 0.00066 1.73084 A37 2.09554 -0.00057 0.00000 -0.00633 -0.00624 2.08930 A38 2.08528 0.00052 0.00000 -0.00400 -0.00391 2.08137 A39 2.02690 -0.00006 0.00000 0.00351 0.00323 2.03012 A40 1.93737 -0.00003 0.00000 0.00616 0.00712 1.94449 A41 1.85601 0.00025 0.00000 -0.00064 -0.00127 1.85474 A42 1.96250 -0.00030 0.00000 0.00057 0.00096 1.96346 A43 1.85247 0.00008 0.00000 0.00263 0.00372 1.85620 A44 1.95084 0.00008 0.00000 -0.00996 -0.01235 1.93849 A45 1.89830 -0.00005 0.00000 0.00180 0.00251 1.90080 A46 2.20152 -0.00033 0.00000 -0.03988 -0.04137 2.16015 A47 1.96665 0.00033 0.00000 0.00068 0.00023 1.96687 A48 1.94545 0.00024 0.00000 0.00433 0.00392 1.94937 A49 1.84764 -0.00041 0.00000 -0.00589 -0.00565 1.84198 A50 1.94887 -0.00064 0.00000 -0.00687 -0.00679 1.94209 A51 1.89192 0.00045 0.00000 0.00650 0.00689 1.89881 A52 1.85614 0.00004 0.00000 0.00153 0.00178 1.85792 A53 2.14197 -0.00020 0.00000 -0.00855 -0.01042 2.13155 D1 -0.09915 -0.00008 0.00000 -0.08424 -0.08343 -0.18258 D2 3.07288 -0.00003 0.00000 -0.08829 -0.08699 2.98589 D3 0.10643 0.00012 0.00000 0.06809 0.06771 0.17414 D4 -3.05717 0.00050 0.00000 0.11648 0.11558 -2.94160 D5 -0.01715 -0.00014 0.00000 -0.01759 -0.01756 -0.03471 D6 2.67697 -0.00023 0.00000 -0.03275 -0.03232 2.64465 D7 -1.82043 -0.00037 0.00000 -0.04319 -0.04349 -1.86392 D8 -2.68164 0.00013 0.00000 -0.01224 -0.01253 -2.69417 D9 0.01249 0.00004 0.00000 -0.02740 -0.02730 -0.01480 D10 1.79827 -0.00009 0.00000 -0.03784 -0.03847 1.75981 D11 1.80047 0.00019 0.00000 -0.02884 -0.02883 1.77164 D12 -1.78859 0.00010 0.00000 -0.04400 -0.04359 -1.83218 D13 -0.00281 -0.00003 0.00000 -0.05444 -0.05476 -0.05757 D14 -2.77745 0.00013 0.00000 -0.01776 -0.01795 -2.79540 D15 0.38877 -0.00028 0.00000 -0.07184 -0.07161 0.31716 D16 -0.07189 -0.00018 0.00000 -0.02349 -0.02352 -0.09541 D17 3.09434 -0.00059 0.00000 -0.07757 -0.07718 3.01715 D18 1.85772 0.00052 0.00000 -0.01247 -0.01315 1.84457 D19 -1.25924 0.00011 0.00000 -0.06656 -0.06681 -1.32605 D20 1.24377 -0.00073 0.00000 0.03821 0.03850 1.28227 D21 -0.86972 -0.00025 0.00000 0.04217 0.04215 -0.82758 D22 -2.93270 -0.00022 0.00000 0.03485 0.03517 -2.89753 D23 -1.00822 -0.00082 0.00000 0.04243 0.04269 -0.96553 D24 -3.12171 -0.00035 0.00000 0.04639 0.04633 -3.07538 D25 1.09850 -0.00031 0.00000 0.03907 0.03935 1.13785 D26 -2.94987 -0.00055 0.00000 0.03986 0.04068 -2.90919 D27 1.21983 -0.00007 0.00000 0.04382 0.04433 1.26415 D28 -0.84315 -0.00004 0.00000 0.03650 0.03735 -0.80580 D29 0.05123 0.00010 0.00000 0.06856 0.06855 0.11978 D30 -3.12452 0.00002 0.00000 0.07306 0.07257 -3.05194 D31 2.78104 -0.00004 0.00000 0.05508 0.05550 2.83654 D32 -0.39471 -0.00013 0.00000 0.05959 0.05953 -0.33518 D33 -1.87678 0.00008 0.00000 0.07134 0.07222 -1.80456 D34 1.23065 -0.00001 0.00000 0.07585 0.07624 1.30690 D35 1.00910 -0.00037 0.00000 0.04735 0.04753 1.05662 D36 3.12712 -0.00029 0.00000 0.04707 0.04739 -3.10868 D37 -1.10454 -0.00001 0.00000 0.05282 0.05324 -1.05129 D38 -1.24000 -0.00014 0.00000 0.04364 0.04356 -1.19644 D39 0.87802 -0.00006 0.00000 0.04336 0.04342 0.92144 D40 2.92956 0.00022 0.00000 0.04911 0.04928 2.97883 D41 2.94421 0.00003 0.00000 0.04866 0.04885 2.99307 D42 -1.22095 0.00011 0.00000 0.04838 0.04871 -1.17224 D43 0.83058 0.00039 0.00000 0.05413 0.05457 0.88515 D44 1.42237 -0.00022 0.00000 -0.07203 -0.07288 1.34949 D45 -1.68054 -0.00016 0.00000 -0.07711 -0.07735 -1.75789 D46 -1.43377 -0.00039 0.00000 -0.04586 -0.04601 -1.47979 D47 1.67985 0.00010 0.00000 0.01565 0.01481 1.69466 D48 0.97356 -0.00016 0.00000 0.08506 0.08302 1.05658 D49 -0.90306 -0.00027 0.00000 0.09694 0.09660 -0.80645 D50 -1.14289 -0.00079 0.00000 -0.02085 -0.02029 -1.16319 D51 1.69609 0.00051 0.00000 0.05230 0.05258 1.74867 D52 -2.93344 -0.00049 0.00000 -0.01668 -0.01619 -2.94962 D53 -0.09446 0.00081 0.00000 0.05646 0.05669 -0.03777 D54 0.62649 -0.00079 0.00000 -0.00848 -0.00850 0.61799 D55 -2.81772 0.00051 0.00000 0.06466 0.06438 -2.75334 D56 -1.00241 -0.00022 0.00000 0.02829 0.03074 -0.97168 D57 -3.00980 -0.00044 0.00000 0.02245 0.02344 -2.98637 D58 1.19760 -0.00037 0.00000 0.02034 0.02065 1.21824 D59 -2.74188 0.00032 0.00000 0.03441 0.03646 -2.70542 D60 1.53391 0.00010 0.00000 0.02856 0.02917 1.56307 D61 -0.54188 0.00017 0.00000 0.02646 0.02637 -0.51550 D62 0.80051 0.00002 0.00000 0.04183 0.04343 0.84394 D63 -1.20689 -0.00020 0.00000 0.03598 0.03613 -1.17075 D64 3.00051 -0.00013 0.00000 0.03387 0.03334 3.03385 D65 -0.04494 0.00125 0.00000 0.00528 0.00502 -0.03992 D66 2.88398 0.00005 0.00000 -0.04224 -0.04269 2.84129 D67 -2.88594 -0.00010 0.00000 -0.06786 -0.06774 -2.95368 D68 0.04298 -0.00131 0.00000 -0.11538 -0.11546 -0.07248 D69 1.21360 -0.00133 0.00000 -0.02085 -0.02158 1.19202 D70 2.98401 -0.00082 0.00000 -0.00579 -0.00585 2.97816 D71 -0.58068 -0.00114 0.00000 -0.02313 -0.02304 -0.60372 D72 -1.71337 -0.00021 0.00000 0.02622 0.02552 -1.68785 D73 0.05705 0.00031 0.00000 0.04128 0.04125 0.09829 D74 2.77554 -0.00002 0.00000 0.02394 0.02406 2.79960 D75 -1.14934 0.00060 0.00000 0.03897 0.03929 -1.11005 D76 1.05775 0.00019 0.00000 0.03378 0.03351 1.09126 D77 3.06880 0.00013 0.00000 0.03440 0.03436 3.10315 D78 0.59299 0.00072 0.00000 0.04132 0.04160 0.63460 D79 2.80009 0.00032 0.00000 0.03612 0.03583 2.83591 D80 -1.47205 0.00025 0.00000 0.03675 0.03667 -1.43538 D81 -2.95554 0.00028 0.00000 0.02240 0.02282 -2.93272 D82 -0.74845 -0.00012 0.00000 0.01721 0.01704 -0.73141 D83 1.26260 -0.00019 0.00000 0.01783 0.01788 1.28048 D84 0.35526 -0.00005 0.00000 -0.08561 -0.08375 0.27151 D85 2.36485 0.00027 0.00000 -0.08182 -0.07955 2.28530 D86 -1.85121 0.00030 0.00000 -0.08348 -0.08100 -1.93221 D87 -0.04699 0.00036 0.00000 -0.03533 -0.03558 -0.08258 D88 -2.25225 0.00029 0.00000 -0.03614 -0.03555 -2.28781 D89 1.99190 0.00034 0.00000 -0.03805 -0.03803 1.95388 D90 2.14571 0.00016 0.00000 -0.03456 -0.03510 2.11060 D91 -0.05955 0.00009 0.00000 -0.03536 -0.03507 -0.09462 D92 -2.09858 0.00013 0.00000 -0.03728 -0.03755 -2.13613 D93 -2.09786 0.00026 0.00000 -0.03603 -0.03620 -2.13405 D94 1.98007 0.00019 0.00000 -0.03683 -0.03617 1.94390 D95 -0.05896 0.00024 0.00000 -0.03875 -0.03864 -0.09760 D96 -0.42088 -0.00026 0.00000 -0.09206 -0.09208 -0.51296 D97 1.79592 -0.00014 0.00000 -0.09315 -0.09404 1.70187 D98 -2.42668 0.00008 0.00000 -0.08813 -0.08837 -2.51505 Item Value Threshold Converged? Maximum Force 0.004033 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.241840 0.001800 NO RMS Displacement 0.041622 0.001200 NO Predicted change in Energy=-9.659025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.888581 -0.019480 0.462374 2 6 0 0.312493 0.715446 -1.059046 3 1 0 -0.001044 1.378884 -1.828854 4 6 0 0.329107 -0.651170 -1.113792 5 1 0 0.003193 -1.257344 -1.924236 6 6 0 1.403814 -1.137584 -0.219275 7 6 0 1.366820 1.143400 -0.108298 8 8 0 1.822623 -2.235979 -0.022390 9 8 0 1.782508 2.225899 0.164306 10 6 0 -1.362311 -1.399311 0.176635 11 6 0 -2.331718 -0.763099 -0.566530 12 6 0 -2.372111 0.635455 -0.575866 13 6 0 -1.476576 1.326725 0.191328 14 1 0 -1.199488 -2.455134 0.062136 15 1 0 -2.906034 -1.311969 -1.288994 16 1 0 -2.921857 1.142072 -1.344871 17 1 0 -1.392880 2.391748 0.082194 18 6 0 -0.916727 -0.802061 1.501114 19 1 0 0.082827 -1.112377 1.755979 20 1 0 -1.569312 -1.222054 2.258636 21 6 0 -1.045314 0.751169 1.528352 22 1 0 -0.138615 1.212796 1.887420 23 1 0 -1.827534 1.024886 2.228476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.310604 0.000000 3 H 3.282656 1.063513 0.000000 4 C 2.305492 1.367813 2.177482 0.000000 5 H 3.283733 2.176263 2.637956 1.063243 0.000000 6 C 1.396353 2.308661 3.301057 1.480458 2.209745 7 C 1.396493 1.482792 2.210615 2.303985 3.304645 8 O 2.269849 3.473623 4.433543 2.435851 2.808037 9 O 2.267559 2.437007 2.805563 3.467483 4.434067 10 C 3.543146 2.967166 3.686923 2.255175 2.509665 11 C 4.407100 3.069286 3.407872 2.718825 2.745806 12 C 4.434002 2.728912 2.782916 3.039958 3.323080 13 C 3.634559 2.266686 2.502209 2.979244 3.652771 14 H 3.953324 3.687237 4.439798 2.640776 2.612818 15 H 5.265563 3.810801 3.996386 3.306582 2.978275 16 H 5.268364 3.274863 2.970096 3.719930 3.827373 17 H 4.089810 2.649664 2.572005 3.695263 4.392113 18 C 3.092114 3.219974 4.084567 2.900449 3.575830 19 H 2.475598 3.364231 4.366285 2.917011 3.683931 20 H 4.077960 4.278097 5.092339 3.911927 4.468830 21 C 3.215268 2.922250 3.571465 3.291886 4.129631 22 H 2.767451 3.022006 3.722527 3.563763 4.544274 23 H 4.244918 3.934879 4.463553 4.316366 5.079877 6 7 8 9 10 6 C 0.000000 7 C 2.283982 0.000000 8 O 1.191904 3.411061 0.000000 9 O 3.406400 1.191182 4.465962 0.000000 10 C 2.806545 3.740953 3.299005 4.799187 0.000000 11 C 3.770281 4.186156 4.441172 5.137615 1.377246 12 C 4.186697 3.802136 5.113439 4.509793 2.392953 13 C 3.812881 2.865011 4.860375 3.380958 2.728469 14 H 2.931264 4.423170 3.031225 5.551109 1.074423 15 H 4.444041 5.067560 4.981795 6.050704 2.130440 16 H 5.017492 4.463393 5.972460 5.057999 3.347505 17 H 4.513155 3.034898 5.636156 3.180777 3.792359 18 C 2.908131 3.404353 3.446915 4.271004 1.519703 19 H 2.376399 3.195732 2.729830 4.070188 2.159880 20 H 3.871260 4.451811 4.211454 5.244931 2.099761 21 C 3.552438 2.941235 4.421868 3.468722 2.559724 22 H 3.513052 2.500809 4.403167 2.772403 3.353702 23 H 4.594493 3.959603 5.387326 4.328468 3.209862 11 12 13 14 15 11 C 0.000000 12 C 1.399169 0.000000 13 C 2.381802 1.366902 0.000000 14 H 2.130763 3.366576 3.794196 0.000000 15 H 1.073802 2.141515 3.346252 2.458593 0.000000 16 H 2.140971 1.072498 2.117272 4.229199 2.454728 17 H 3.354895 2.115775 1.073867 4.850781 4.229340 18 C 2.505767 2.915209 2.561387 2.209810 3.464397 19 H 3.368393 3.810399 3.290758 2.513251 4.271415 20 H 2.962004 3.482704 3.283083 2.545951 3.792175 21 C 2.887277 2.490283 1.518185 3.529014 3.956798 22 H 3.838715 3.374849 2.163296 4.232118 4.911481 23 H 3.356062 2.883150 2.089079 4.147049 4.358514 16 17 18 19 20 16 H 0.000000 17 H 2.436387 0.000000 18 C 3.987460 3.527106 0.000000 19 H 4.870928 4.154295 1.077200 0.000000 20 H 4.517049 4.222274 1.084481 1.730391 0.000000 21 C 3.453930 2.214424 1.558782 2.190279 2.168293 22 H 4.266046 2.494384 2.194160 2.339389 2.848366 23 H 3.738995 2.581426 2.167109 2.905276 2.261930 21 22 23 21 C 0.000000 22 H 1.078950 0.000000 23 H 1.084879 1.733227 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.928624 -0.032169 0.439903 2 6 0 -0.374252 -0.682277 -1.141291 3 1 0 -0.069364 -1.306598 -1.946478 4 6 0 -0.402365 0.685216 -1.132096 5 1 0 -0.095608 1.331084 -1.919015 6 6 0 -1.464695 1.120439 -0.197329 7 6 0 -1.408161 -1.162839 -0.193259 8 8 0 -1.888383 2.204910 0.057714 9 8 0 -1.810580 -2.260321 0.035885 10 6 0 1.305941 1.387085 0.162078 11 6 0 2.266838 0.794314 -0.626659 12 6 0 2.317831 -0.601908 -0.701757 13 6 0 1.441446 -1.335625 0.047929 14 1 0 1.132976 2.445657 0.099681 15 1 0 2.823959 1.380977 -1.332700 16 1 0 2.857690 -1.067606 -1.502962 17 1 0 1.364028 -2.395115 -0.109163 18 6 0 0.888616 0.725269 1.464896 19 1 0 -0.108604 1.014900 1.751299 20 1 0 1.551326 1.115219 2.229654 21 6 0 1.029629 -0.826401 1.417594 22 1 0 0.133048 -1.311896 1.770538 23 1 0 1.826272 -1.125621 2.090490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2038019 0.8966843 0.6857011 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0463142041 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999601 -0.015777 -0.003452 -0.023181 Ang= -3.24 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602744749 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001576953 -0.000282320 -0.002039456 2 6 0.000291530 0.005269226 0.001578229 3 1 -0.000092181 -0.000133936 0.000200536 4 6 -0.000023518 -0.005799961 -0.000633321 5 1 0.000741599 0.000184758 -0.000389930 6 6 -0.000939639 -0.002603487 0.002213861 7 6 0.002809979 0.001658016 -0.003138975 8 8 -0.000458215 0.001725349 -0.000260467 9 8 -0.002620115 -0.000169457 0.002509106 10 6 -0.006104804 0.003822732 -0.002443472 11 6 0.001738903 -0.002780264 0.003153589 12 6 0.000856848 -0.003285593 -0.000628083 13 6 0.000770082 0.001683898 0.000547214 14 1 -0.000462823 0.000278953 -0.000434196 15 1 0.002124841 0.000096941 -0.000912736 16 1 -0.001940931 -0.000129229 0.000588330 17 1 0.001039925 0.000045366 0.000051379 18 6 0.000934834 0.000648623 -0.000909069 19 1 -0.000157719 -0.000548929 0.001158715 20 1 -0.000442015 0.000490927 -0.000172373 21 6 -0.000721173 -0.000426789 -0.000036558 22 1 0.000771879 0.000694648 -0.000696846 23 1 0.000305759 -0.000439473 0.000694521 ------------------------------------------------------------------- Cartesian Forces: Max 0.006104804 RMS 0.001841409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005747551 RMS 0.000782585 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07070 -0.00029 0.00542 0.01020 0.01247 Eigenvalues --- 0.01444 0.01525 0.02008 0.02156 0.02383 Eigenvalues --- 0.02591 0.02642 0.02988 0.03195 0.03455 Eigenvalues --- 0.03608 0.03796 0.04673 0.04863 0.05227 Eigenvalues --- 0.05536 0.06480 0.06858 0.06928 0.07073 Eigenvalues --- 0.07424 0.07897 0.08716 0.09460 0.09917 Eigenvalues --- 0.10382 0.10635 0.11801 0.14326 0.15428 Eigenvalues --- 0.15763 0.16552 0.18639 0.18837 0.19108 Eigenvalues --- 0.22317 0.23608 0.25268 0.27833 0.28840 Eigenvalues --- 0.29731 0.30925 0.32885 0.34218 0.35229 Eigenvalues --- 0.35826 0.35835 0.35886 0.35907 0.36034 Eigenvalues --- 0.36053 0.37063 0.37099 0.41930 0.54304 Eigenvalues --- 0.56817 1.01479 1.019371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D71 1 0.53232 0.50485 0.20814 -0.16093 0.15906 D74 D78 D80 D8 D60 1 0.15839 -0.13276 -0.12979 -0.12687 0.12613 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04954 0.01399 0.00000 -0.07070 2 R2 0.05245 0.00952 -0.00018 -0.00029 3 R3 0.00417 -0.00469 -0.00090 0.00542 4 R4 0.03217 -0.10445 0.00206 0.01020 5 R5 0.00601 -0.00653 0.00021 0.01247 6 R6 -0.35933 0.50485 0.00027 0.01444 7 R7 0.00424 -0.00548 0.00080 0.01525 8 R8 0.00651 -0.00395 0.00127 0.02008 9 R9 -0.40298 0.53232 -0.00008 0.02156 10 R10 0.00775 -0.00254 0.00024 0.02383 11 R11 0.00473 -0.00293 0.00134 0.02591 12 R12 0.28288 0.02685 -0.00098 0.02642 13 R13 0.23521 0.10176 0.00049 0.02988 14 R14 0.04727 -0.09345 -0.00193 0.03195 15 R15 0.00128 -0.00270 0.00040 0.03455 16 R16 0.00659 -0.00624 0.00092 0.03608 17 R17 -0.22948 0.20814 0.00008 0.03796 18 R18 -0.00061 0.00368 -0.00029 0.04673 19 R19 0.05412 -0.10407 -0.00047 0.04863 20 R20 -0.00029 0.00350 -0.00031 0.05227 21 R21 0.00142 -0.00408 0.00023 0.05536 22 R22 0.01084 0.00257 0.00022 0.06480 23 R23 -0.00083 0.00054 -0.00013 0.06858 24 R24 -0.00074 0.00234 0.00066 0.06928 25 R25 -0.16900 0.03409 -0.00006 0.07073 26 R26 -0.00345 0.00109 -0.00096 0.07424 27 R27 -0.00083 0.00190 0.00033 0.07897 28 A1 0.03363 -0.02454 -0.00022 0.08716 29 A2 0.02434 0.04137 0.00000 0.09460 30 A3 -0.10195 -0.00391 0.00065 0.09917 31 A4 0.00677 -0.08308 0.00080 0.10382 32 A5 0.01583 0.02077 -0.00093 0.10635 33 A6 0.03811 -0.00757 -0.00022 0.11801 34 A7 0.07839 -0.02853 -0.00203 0.14326 35 A8 0.01935 0.03679 -0.00013 0.15428 36 A9 0.02120 0.01290 -0.00015 0.15763 37 A10 0.01137 0.00040 0.00026 0.16552 38 A11 -0.09806 0.00633 -0.00112 0.18639 39 A12 0.02220 -0.08858 0.00202 0.18837 40 A13 0.08505 -0.02968 -0.00055 0.19108 41 A14 -0.04977 -0.00070 -0.00258 0.22317 42 A15 0.04769 -0.01437 0.00014 0.23608 43 A16 0.00026 0.01448 0.00080 0.25268 44 A17 -0.04693 -0.00347 0.00030 0.27833 45 A18 0.04643 -0.00649 -0.00290 0.28840 46 A19 0.00249 0.00987 -0.00054 0.29731 47 A20 -0.06580 0.04449 -0.00675 0.30925 48 A21 -0.05484 0.01891 0.00063 0.32885 49 A22 0.03117 -0.05260 0.00143 0.34218 50 A23 0.02726 -0.00313 0.00165 0.35229 51 A24 0.03095 -0.07295 0.00008 0.35826 52 A25 0.04784 0.01649 0.00016 0.35835 53 A26 -0.11791 0.03049 -0.00022 0.35886 54 A27 0.03241 0.00626 -0.00007 0.35907 55 A28 0.03803 0.01034 -0.00037 0.36034 56 A29 -0.01383 -0.00174 0.00050 0.36053 57 A30 -0.02013 -0.01564 -0.00004 0.37063 58 A31 0.04309 0.01846 -0.00108 0.37099 59 A32 -0.02159 -0.01444 0.00120 0.41930 60 A33 -0.01563 -0.00337 0.00252 0.54304 61 A34 0.01552 -0.05823 0.00051 0.56817 62 A35 0.06108 -0.01980 -0.00181 1.01479 63 A36 0.01441 -0.06517 -0.00013 1.01937 64 A37 0.04818 0.01188 0.000001000.00000 65 A38 -0.11987 0.03415 0.000001000.00000 66 A39 0.03218 0.01541 0.000001000.00000 67 A40 0.00170 -0.00162 0.000001000.00000 68 A41 -0.00508 -0.02181 0.000001000.00000 69 A42 0.03589 0.02497 0.000001000.00000 70 A43 0.00915 -0.00145 0.000001000.00000 71 A44 -0.04277 -0.00338 0.000001000.00000 72 A45 0.00156 0.00100 0.000001000.00000 73 A46 -0.07795 0.06331 0.000001000.00000 74 A47 0.02690 0.03002 0.000001000.00000 75 A48 0.00226 -0.00493 0.000001000.00000 76 A49 0.00478 -0.01646 0.000001000.00000 77 A50 -0.03552 -0.00358 0.000001000.00000 78 A51 0.00243 -0.00741 0.000001000.00000 79 A52 0.00007 -0.00028 0.000001000.00000 80 A53 -0.07044 0.05244 0.000001000.00000 81 D1 -0.12464 0.02643 0.000001000.00000 82 D2 -0.06148 0.04673 0.000001000.00000 83 D3 0.12931 -0.02565 0.000001000.00000 84 D4 0.05786 -0.02250 0.000001000.00000 85 D5 0.00044 -0.00277 0.000001000.00000 86 D6 -0.15754 0.12548 0.000001000.00000 87 D7 -0.04930 0.09734 0.000001000.00000 88 D8 0.16426 -0.12687 0.000001000.00000 89 D9 0.00628 0.00138 0.000001000.00000 90 D10 0.11453 -0.02676 0.000001000.00000 91 D11 0.05392 -0.10008 0.000001000.00000 92 D12 -0.10406 0.02817 0.000001000.00000 93 D13 0.00419 0.00003 0.000001000.00000 94 D14 0.03224 -0.11579 0.000001000.00000 95 D15 0.11324 -0.11970 0.000001000.00000 96 D16 -0.07981 0.01195 0.000001000.00000 97 D17 0.00120 0.00805 0.000001000.00000 98 D18 -0.00343 -0.00200 0.000001000.00000 99 D19 0.07758 -0.00591 0.000001000.00000 100 D20 0.09557 0.00205 0.000001000.00000 101 D21 0.03211 0.00606 0.000001000.00000 102 D22 -0.02158 0.01221 0.000001000.00000 103 D23 0.05700 -0.00712 0.000001000.00000 104 D24 -0.00646 -0.00311 0.000001000.00000 105 D25 -0.06015 0.00305 0.000001000.00000 106 D26 -0.00077 -0.01645 0.000001000.00000 107 D27 -0.06422 -0.01243 0.000001000.00000 108 D28 -0.11792 -0.00628 0.000001000.00000 109 D29 0.06846 -0.01435 0.000001000.00000 110 D30 -0.00146 -0.03777 0.000001000.00000 111 D31 -0.04315 0.11283 0.000001000.00000 112 D32 -0.11308 0.08941 0.000001000.00000 113 D33 0.01894 -0.00618 0.000001000.00000 114 D34 -0.05099 -0.02960 0.000001000.00000 115 D35 -0.06436 0.00910 0.000001000.00000 116 D36 -0.00378 0.01394 0.000001000.00000 117 D37 0.04465 0.00125 0.000001000.00000 118 D38 -0.09778 0.00616 0.000001000.00000 119 D39 -0.03720 0.01099 0.000001000.00000 120 D40 0.01124 -0.00170 0.000001000.00000 121 D41 -0.00769 0.01200 0.000001000.00000 122 D42 0.05289 0.01684 0.000001000.00000 123 D43 0.10132 0.00414 0.000001000.00000 124 D44 -0.01320 -0.00493 0.000001000.00000 125 D45 0.06773 0.02135 0.000001000.00000 126 D46 0.01958 0.00579 0.000001000.00000 127 D47 -0.07070 0.01011 0.000001000.00000 128 D48 0.04819 0.03252 0.000001000.00000 129 D49 -0.07101 -0.02229 0.000001000.00000 130 D50 0.04011 -0.01347 0.000001000.00000 131 D51 0.05760 -0.05021 0.000001000.00000 132 D52 -0.02025 0.01909 0.000001000.00000 133 D53 -0.00275 -0.01765 0.000001000.00000 134 D54 0.07250 -0.12418 0.000001000.00000 135 D55 0.08999 -0.16093 0.000001000.00000 136 D56 -0.01323 0.01273 0.000001000.00000 137 D57 -0.02207 0.02778 0.000001000.00000 138 D58 -0.04100 0.02635 0.000001000.00000 139 D59 -0.03957 0.11107 0.000001000.00000 140 D60 -0.04841 0.12613 0.000001000.00000 141 D61 -0.06734 0.12469 0.000001000.00000 142 D62 0.04343 -0.02815 0.000001000.00000 143 D63 0.03460 -0.01310 0.000001000.00000 144 D64 0.01567 -0.01453 0.000001000.00000 145 D65 0.00560 -0.02502 0.000001000.00000 146 D66 0.02833 -0.02271 0.000001000.00000 147 D67 -0.01251 0.00960 0.000001000.00000 148 D68 0.01022 0.01191 0.000001000.00000 149 D69 -0.07178 0.05568 0.000001000.00000 150 D70 0.01840 -0.00001 0.000001000.00000 151 D71 -0.07359 0.15906 0.000001000.00000 152 D72 -0.09378 0.05502 0.000001000.00000 153 D73 -0.00360 -0.00067 0.000001000.00000 154 D74 -0.09559 0.15839 0.000001000.00000 155 D75 0.05992 -0.03434 0.000001000.00000 156 D76 0.03540 -0.01920 0.000001000.00000 157 D77 0.03932 -0.03137 0.000001000.00000 158 D78 0.05533 -0.13276 0.000001000.00000 159 D79 0.03081 -0.11761 0.000001000.00000 160 D80 0.03474 -0.12979 0.000001000.00000 161 D81 -0.02796 0.01996 0.000001000.00000 162 D82 -0.05249 0.03511 0.000001000.00000 163 D83 -0.04856 0.02293 0.000001000.00000 164 D84 -0.06262 0.05242 0.000001000.00000 165 D85 -0.06255 0.02482 0.000001000.00000 166 D86 -0.07837 0.02332 0.000001000.00000 167 D87 0.00548 -0.00525 0.000001000.00000 168 D88 0.00979 -0.01950 0.000001000.00000 169 D89 0.02882 -0.01256 0.000001000.00000 170 D90 0.00180 0.00920 0.000001000.00000 171 D91 0.00611 -0.00505 0.000001000.00000 172 D92 0.02514 0.00189 0.000001000.00000 173 D93 -0.01085 0.00608 0.000001000.00000 174 D94 -0.00654 -0.00817 0.000001000.00000 175 D95 0.01249 -0.00123 0.000001000.00000 176 D96 0.06701 -0.05088 0.000001000.00000 177 D97 0.07657 -0.01758 0.000001000.00000 178 D98 0.06014 -0.02862 0.000001000.00000 RFO step: Lambda0=2.599980231D-10 Lambda=-1.25166400D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06714324 RMS(Int)= 0.00367478 Iteration 2 RMS(Cart)= 0.00392298 RMS(Int)= 0.00149005 Iteration 3 RMS(Cart)= 0.00001122 RMS(Int)= 0.00149000 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00149000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63872 0.00081 0.00000 0.00049 0.00109 2.63982 R2 2.63899 0.00130 0.00000 -0.00456 -0.00308 2.63591 R3 2.00975 -0.00020 0.00000 -0.00009 -0.00009 2.00966 R4 2.58479 0.00452 0.00000 0.00547 0.00426 2.58905 R5 2.80207 -0.00038 0.00000 -0.00143 -0.00068 2.80139 R6 4.28342 -0.00028 0.00000 -0.02973 -0.03050 4.25291 R7 2.00924 -0.00004 0.00000 -0.00030 -0.00030 2.00894 R8 2.79766 -0.00005 0.00000 0.00040 0.00069 2.79835 R9 4.26166 0.00078 0.00000 0.03273 0.03017 4.29184 R10 2.25237 -0.00168 0.00000 -0.00146 0.00100 2.25337 R11 2.25101 -0.00026 0.00000 -0.00012 0.00064 2.25165 R12 5.15863 0.00019 0.00000 -0.19872 -0.19834 4.96029 R13 5.23908 -0.00038 0.00000 0.00481 0.00562 5.24470 R14 2.60262 -0.00575 0.00000 -0.00945 -0.00880 2.59381 R15 2.03037 -0.00030 0.00000 -0.00058 -0.00058 2.02978 R16 2.87182 0.00062 0.00000 -0.00353 -0.00424 2.86758 R17 2.64405 -0.00063 0.00000 -0.00331 -0.00192 2.64213 R18 2.02919 -0.00057 0.00000 -0.00079 -0.00079 2.02841 R19 2.58307 0.00244 0.00000 0.00415 0.00486 2.58793 R20 2.02673 0.00051 0.00000 0.00082 0.00082 2.02754 R21 2.02932 0.00012 0.00000 0.00030 0.00030 2.02961 R22 2.86895 -0.00043 0.00000 0.00295 0.00178 2.87073 R23 2.03561 0.00045 0.00000 0.00345 0.00242 2.03803 R24 2.04937 -0.00004 0.00000 0.00073 0.00073 2.05010 R25 2.94567 -0.00086 0.00000 0.00185 0.00041 2.94608 R26 2.03892 0.00052 0.00000 -0.00024 -0.00017 2.03875 R27 2.05012 0.00012 0.00000 -0.00034 -0.00034 2.04978 A1 1.91515 0.00162 0.00000 0.00568 0.00564 1.92079 A2 2.21165 -0.00005 0.00000 -0.00294 -0.00300 2.20865 A3 2.08713 -0.00012 0.00000 -0.00209 -0.00135 2.08578 A4 1.56916 0.00022 0.00000 0.02224 0.02364 1.59281 A5 1.88114 0.00029 0.00000 0.00461 0.00448 1.88562 A6 1.87665 -0.00070 0.00000 -0.00107 -0.00298 1.87367 A7 1.70085 0.00021 0.00000 -0.02474 -0.02548 1.67536 A8 2.20981 0.00022 0.00000 0.00123 0.00116 2.21097 A9 1.88904 -0.00037 0.00000 -0.00424 -0.00355 1.88550 A10 1.87490 -0.00066 0.00000 0.00404 0.00219 1.87709 A11 2.08950 0.00018 0.00000 0.00236 0.00237 2.09187 A12 1.58792 0.00005 0.00000 -0.03043 -0.02890 1.55902 A13 1.66064 0.00062 0.00000 0.03401 0.03253 1.69317 A14 1.85864 -0.00048 0.00000 0.00568 0.00392 1.86257 A15 2.13564 0.00036 0.00000 -0.00566 -0.00327 2.13237 A16 2.28851 0.00014 0.00000 0.00000 -0.00066 2.28785 A17 1.86225 -0.00087 0.00000 0.00013 -0.00093 1.86132 A18 2.13274 0.00063 0.00000 0.00269 0.00239 2.13514 A19 2.28783 0.00027 0.00000 -0.00204 -0.00111 2.28672 A20 1.05222 0.00026 0.00000 0.10947 0.10733 1.15956 A21 1.12446 0.00060 0.00000 -0.04024 -0.04314 1.08132 A22 1.63675 0.00070 0.00000 0.00841 0.01052 1.64727 A23 1.72274 -0.00050 0.00000 -0.00303 -0.00312 1.71962 A24 1.71976 -0.00025 0.00000 -0.00893 -0.01212 1.70764 A25 2.09799 -0.00070 0.00000 -0.00078 -0.00063 2.09736 A26 2.08877 0.00065 0.00000 -0.00127 -0.00160 2.08716 A27 2.02044 0.00006 0.00000 0.00334 0.00395 2.02439 A28 2.07792 0.00054 0.00000 0.00058 -0.00032 2.07760 A29 2.09831 -0.00082 0.00000 -0.00124 -0.00085 2.09746 A30 2.08402 0.00024 0.00000 -0.00200 -0.00174 2.08228 A31 2.07469 0.00004 0.00000 0.00251 0.00172 2.07641 A32 2.08489 -0.00052 0.00000 -0.00085 -0.00063 2.08426 A33 2.09367 0.00059 0.00000 -0.00073 -0.00029 2.09338 A34 1.64197 -0.00002 0.00000 -0.00605 -0.00432 1.63765 A35 1.72124 -0.00062 0.00000 -0.00949 -0.00877 1.71248 A36 1.73084 0.00054 0.00000 0.00247 -0.00074 1.73010 A37 2.08930 0.00109 0.00000 0.00364 0.00388 2.09317 A38 2.08137 -0.00094 0.00000 0.00705 0.00703 2.08840 A39 2.03012 -0.00010 0.00000 -0.00495 -0.00497 2.02515 A40 1.94449 0.00038 0.00000 -0.00215 -0.00152 1.94298 A41 1.85474 -0.00021 0.00000 -0.00331 -0.00378 1.85096 A42 1.96346 0.00032 0.00000 0.00061 0.00022 1.96367 A43 1.85620 0.00012 0.00000 -0.00396 -0.00197 1.85422 A44 1.93849 -0.00027 0.00000 0.01426 0.01139 1.94987 A45 1.90080 -0.00036 0.00000 -0.00682 -0.00545 1.89536 A46 2.16015 -0.00002 0.00000 0.03319 0.02634 2.18649 A47 1.96687 -0.00040 0.00000 0.00229 0.00118 1.96805 A48 1.94937 -0.00033 0.00000 0.00374 0.00310 1.95247 A49 1.84198 0.00066 0.00000 0.00148 0.00181 1.84380 A50 1.94209 0.00073 0.00000 0.00286 0.00241 1.94450 A51 1.89881 -0.00061 0.00000 -0.00623 -0.00509 1.89372 A52 1.85792 -0.00005 0.00000 -0.00507 -0.00414 1.85378 A53 2.13155 0.00017 0.00000 -0.00025 -0.00563 2.12593 D1 -0.18258 0.00086 0.00000 0.06433 0.06545 -0.11713 D2 2.98589 0.00038 0.00000 0.06377 0.06604 3.05192 D3 0.17414 -0.00075 0.00000 -0.04416 -0.04496 0.12918 D4 -2.94160 -0.00156 0.00000 -0.07214 -0.07418 -3.01578 D5 -0.03471 0.00041 0.00000 0.03509 0.03514 0.00043 D6 2.64465 0.00051 0.00000 0.03398 0.03552 2.68018 D7 -1.86392 0.00079 0.00000 0.07211 0.07159 -1.79233 D8 -2.69417 0.00016 0.00000 0.03622 0.03487 -2.65930 D9 -0.01480 0.00026 0.00000 0.03510 0.03525 0.02045 D10 1.75981 0.00054 0.00000 0.07324 0.07132 1.83112 D11 1.77164 0.00009 0.00000 0.06264 0.06294 1.83458 D12 -1.83218 0.00020 0.00000 0.06152 0.06333 -1.76885 D13 -0.05757 0.00048 0.00000 0.09966 0.09939 0.04182 D14 -2.79540 0.00016 0.00000 0.00549 0.00481 -2.79059 D15 0.31716 0.00108 0.00000 0.03700 0.03760 0.35477 D16 -0.09541 0.00040 0.00000 0.00400 0.00436 -0.09105 D17 3.01715 0.00132 0.00000 0.03551 0.03715 3.05431 D18 1.84457 -0.00020 0.00000 -0.00570 -0.00769 1.83687 D19 -1.32605 0.00073 0.00000 0.02582 0.02510 -1.30095 D20 1.28227 0.00090 0.00000 -0.07938 -0.07861 1.20366 D21 -0.82758 -0.00011 0.00000 -0.08014 -0.08019 -0.90776 D22 -2.89753 0.00002 0.00000 -0.07308 -0.07250 -2.97003 D23 -0.96553 0.00104 0.00000 -0.08493 -0.08431 -1.04985 D24 -3.07538 0.00003 0.00000 -0.08569 -0.08589 3.12192 D25 1.13785 0.00016 0.00000 -0.07862 -0.07820 1.05965 D26 -2.90919 0.00082 0.00000 -0.07997 -0.07865 -2.98784 D27 1.26415 -0.00019 0.00000 -0.08074 -0.08022 1.18393 D28 -0.80580 -0.00005 0.00000 -0.07367 -0.07254 -0.87834 D29 0.11978 -0.00082 0.00000 -0.06204 -0.06259 0.05719 D30 -3.05194 -0.00028 0.00000 -0.06152 -0.06330 -3.11524 D31 2.83654 -0.00070 0.00000 -0.06325 -0.06247 2.77408 D32 -0.33518 -0.00016 0.00000 -0.06273 -0.06317 -0.39835 D33 -1.80456 -0.00026 0.00000 -0.07853 -0.07681 -1.88137 D34 1.30690 0.00028 0.00000 -0.07801 -0.07751 1.22939 D35 1.05662 0.00052 0.00000 -0.08735 -0.08752 0.96911 D36 -3.10868 -0.00013 0.00000 -0.08682 -0.08639 3.08812 D37 -1.05129 -0.00026 0.00000 -0.08636 -0.08604 -1.13733 D38 -1.19644 0.00044 0.00000 -0.07707 -0.07759 -1.27402 D39 0.92144 -0.00021 0.00000 -0.07654 -0.07646 0.84498 D40 2.97883 -0.00033 0.00000 -0.07608 -0.07611 2.90272 D41 2.99307 0.00020 0.00000 -0.07841 -0.07847 2.91459 D42 -1.17224 -0.00044 0.00000 -0.07789 -0.07735 -1.24959 D43 0.88515 -0.00057 0.00000 -0.07742 -0.07699 0.80815 D44 1.34949 0.00070 0.00000 0.10854 0.10696 1.45645 D45 -1.75789 0.00009 0.00000 0.10778 0.10765 -1.65025 D46 -1.47979 0.00028 0.00000 0.07231 0.07231 -1.40748 D47 1.69466 -0.00074 0.00000 0.03669 0.03518 1.72984 D48 1.05658 -0.00054 0.00000 -0.16468 -0.16663 0.88996 D49 -0.80645 0.00020 0.00000 -0.16107 -0.16137 -0.96782 D50 -1.16319 -0.00065 0.00000 0.00021 0.00243 -1.16076 D51 1.74867 -0.00079 0.00000 -0.01315 -0.01175 1.73691 D52 -2.94962 -0.00035 0.00000 -0.00121 -0.00021 -2.94984 D53 -0.03777 -0.00050 0.00000 -0.01457 -0.01440 -0.05217 D54 0.61799 -0.00039 0.00000 -0.00543 -0.00575 0.61224 D55 -2.75334 -0.00053 0.00000 -0.01879 -0.01993 -2.77327 D56 -0.97168 0.00055 0.00000 -0.07205 -0.06787 -1.03955 D57 -2.98637 0.00034 0.00000 -0.06435 -0.06261 -3.04898 D58 1.21824 0.00073 0.00000 -0.05427 -0.05370 1.16454 D59 -2.70542 -0.00029 0.00000 -0.07625 -0.07258 -2.77800 D60 1.56307 -0.00050 0.00000 -0.06855 -0.06732 1.49576 D61 -0.51550 -0.00011 0.00000 -0.05847 -0.05841 -0.57391 D62 0.84394 -0.00014 0.00000 -0.07938 -0.07687 0.76707 D63 -1.17075 -0.00035 0.00000 -0.07168 -0.07161 -1.24236 D64 3.03385 0.00005 0.00000 -0.06160 -0.06270 2.97116 D65 -0.03992 0.00044 0.00000 0.03479 0.03451 -0.00541 D66 2.84129 0.00099 0.00000 0.03866 0.03787 2.87916 D67 -2.95368 0.00073 0.00000 0.04794 0.04845 -2.90523 D68 -0.07248 0.00127 0.00000 0.05181 0.05181 -0.02066 D69 1.19202 0.00034 0.00000 0.00247 0.00014 1.19216 D70 2.97816 -0.00017 0.00000 -0.01153 -0.01195 2.96620 D71 -0.60372 -0.00009 0.00000 0.00175 0.00217 -0.60155 D72 -1.68785 -0.00004 0.00000 -0.00141 -0.00320 -1.69104 D73 0.09829 -0.00055 0.00000 -0.01540 -0.01529 0.08300 D74 2.79960 -0.00046 0.00000 -0.00213 -0.00116 2.79844 D75 -1.11005 -0.00074 0.00000 -0.06312 -0.06294 -1.17299 D76 1.09126 -0.00035 0.00000 -0.05443 -0.05621 1.03505 D77 3.10315 -0.00020 0.00000 -0.05774 -0.05854 3.04461 D78 0.63460 -0.00068 0.00000 -0.06691 -0.06663 0.56796 D79 2.83591 -0.00029 0.00000 -0.05822 -0.05990 2.77601 D80 -1.43538 -0.00014 0.00000 -0.06153 -0.06224 -1.49762 D81 -2.93272 -0.00029 0.00000 -0.05208 -0.05100 -2.98372 D82 -0.73141 0.00010 0.00000 -0.04339 -0.04427 -0.77568 D83 1.28048 0.00024 0.00000 -0.04670 -0.04660 1.23388 D84 0.27151 0.00038 0.00000 0.15982 0.16260 0.43411 D85 2.28530 0.00038 0.00000 0.15252 0.15621 2.44152 D86 -1.93221 -0.00012 0.00000 0.14969 0.15465 -1.77755 D87 -0.08258 -0.00027 0.00000 0.08555 0.08526 0.00268 D88 -2.28781 -0.00009 0.00000 0.07643 0.07819 -2.20962 D89 1.95388 -0.00008 0.00000 0.08476 0.08494 2.03881 D90 2.11060 0.00026 0.00000 0.09438 0.09244 2.20305 D91 -0.09462 0.00044 0.00000 0.08526 0.08537 -0.00925 D92 -2.13613 0.00046 0.00000 0.09359 0.09212 -2.04400 D93 -2.13405 0.00004 0.00000 0.09368 0.09330 -2.04075 D94 1.94390 0.00021 0.00000 0.08455 0.08623 2.03013 D95 -0.09760 0.00023 0.00000 0.09289 0.09298 -0.00462 D96 -0.51296 0.00033 0.00000 0.15051 0.14914 -0.36381 D97 1.70187 0.00011 0.00000 0.15875 0.15510 1.85697 D98 -2.51505 -0.00025 0.00000 0.14975 0.14780 -2.36725 Item Value Threshold Converged? Maximum Force 0.005748 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.311164 0.001800 NO RMS Displacement 0.066717 0.001200 NO Predicted change in Energy=-8.742357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.920685 0.091832 0.431163 2 6 0 0.293843 0.707364 -1.086210 3 1 0 -0.052725 1.325945 -1.878804 4 6 0 0.348737 -0.661599 -1.083975 5 1 0 0.053995 -1.310238 -1.872989 6 6 0 1.421488 -1.075790 -0.150973 7 6 0 1.349784 1.210602 -0.175527 8 8 0 1.830819 -2.156692 0.142271 9 8 0 1.711969 2.320099 0.064392 10 6 0 -1.400662 -1.415095 0.152931 11 6 0 -2.345988 -0.746652 -0.584319 12 6 0 -2.364790 0.651096 -0.556381 13 6 0 -1.442919 1.311639 0.211271 14 1 0 -1.252749 -2.469624 0.012167 15 1 0 -2.907893 -1.264690 -1.338015 16 1 0 -2.924522 1.185591 -1.299478 17 1 0 -1.335589 2.376555 0.122036 18 6 0 -0.962592 -0.855307 1.493607 19 1 0 -0.001448 -1.246825 1.786924 20 1 0 -1.676342 -1.226577 2.221379 21 6 0 -0.984897 0.703201 1.525712 22 1 0 -0.035565 1.104191 1.844955 23 1 0 -1.712196 1.021891 2.264659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308228 0.000000 3 H 3.279227 1.063465 0.000000 4 C 2.309615 1.370065 2.177901 0.000000 5 H 3.280160 2.178822 2.638348 1.063084 0.000000 6 C 1.396932 2.307789 3.305606 1.480825 2.211412 7 C 1.394865 1.482431 2.209409 2.309222 3.303797 8 O 2.268787 3.474806 4.445361 2.436298 2.816888 9 O 2.267875 2.436366 2.806866 3.473855 4.436402 10 C 3.657811 2.985239 3.668539 2.271143 2.496272 11 C 4.465283 3.055285 3.351179 2.741976 2.781765 12 C 4.433206 2.711497 2.747702 3.060188 3.380948 13 C 3.584706 2.250545 2.510231 2.963336 3.668669 14 H 4.099670 3.700221 4.407059 2.652403 2.570130 15 H 5.318393 3.768755 3.893048 3.321730 3.010158 16 H 5.259987 3.260684 2.933008 3.764675 3.928059 17 H 3.989842 2.626996 2.598631 3.677200 4.416278 18 C 3.215454 3.267419 4.118115 2.898454 3.546037 19 H 2.706415 3.487255 4.478764 2.950793 3.660882 20 H 4.228673 4.308353 5.095390 3.917335 4.445775 21 C 3.164524 2.908149 3.584339 3.232913 4.084654 22 H 2.617363 2.976190 3.730395 3.441559 4.434027 23 H 4.174271 3.918092 4.473765 4.277257 5.067384 6 7 8 9 10 6 C 0.000000 7 C 2.287647 0.000000 8 O 1.192431 3.416293 0.000000 9 O 3.415087 1.191521 4.479045 0.000000 10 C 2.858674 3.816689 3.315501 4.862919 0.000000 11 C 3.806573 4.201985 4.467869 5.127650 1.372587 12 C 4.181195 3.775732 5.096560 4.448696 2.387847 13 C 3.746448 2.821172 4.769847 3.315401 2.727686 14 H 3.020088 4.511371 3.102135 5.633269 1.074116 15 H 4.493138 5.060263 5.044036 6.013367 2.125392 16 H 5.031969 4.419682 5.988553 4.964303 3.345925 17 H 4.426590 2.942655 5.529636 3.048626 3.792335 18 C 2.904668 3.521515 3.364945 4.390801 1.517458 19 H 2.410279 3.422862 2.624870 4.315768 2.157787 20 H 3.904785 4.565352 4.181863 5.358372 2.095236 21 C 3.430273 2.932986 4.245133 3.467406 2.558235 22 H 3.295307 2.452114 4.125030 2.775375 3.327647 23 H 4.478339 3.919929 5.211610 4.272168 3.239653 11 12 13 14 15 11 C 0.000000 12 C 1.398154 0.000000 13 C 2.384336 1.369471 0.000000 14 H 2.125935 3.361366 3.791274 0.000000 15 H 1.073387 2.139193 3.344235 2.452419 0.000000 16 H 2.140027 1.072930 2.119763 4.227983 2.450640 17 H 3.357718 2.120546 1.074025 4.848133 4.226412 18 C 2.498673 2.904799 2.563349 2.210175 3.459750 19 H 3.371918 3.831261 3.332605 2.492138 4.267667 20 H 2.924157 3.422801 3.246161 2.570062 3.766625 21 C 2.899461 2.498386 1.519124 3.525533 3.971327 22 H 3.829496 3.375944 2.166242 4.196761 4.898281 23 H 3.412640 2.919183 2.091139 4.180370 4.431411 16 17 18 19 20 16 H 0.000000 17 H 2.442091 0.000000 18 C 3.976903 3.530619 0.000000 19 H 4.897640 4.204838 1.078479 0.000000 20 H 4.446678 4.184007 1.084865 1.730442 0.000000 21 C 3.460715 2.212105 1.558998 2.199546 2.164738 22 H 4.270850 2.505478 2.196009 2.351979 2.875121 23 H 3.768236 2.562768 2.163400 2.881312 2.249170 21 22 23 21 C 0.000000 22 H 1.078861 0.000000 23 H 1.084698 1.730323 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.966721 0.060453 0.396584 2 6 0 -0.405720 -0.703886 -1.122290 3 1 0 -0.112928 -1.364273 -1.902750 4 6 0 -0.365329 0.665217 -1.153940 5 1 0 -0.036139 1.272288 -1.962178 6 6 0 -1.394935 1.175863 -0.220133 7 6 0 -1.482582 -1.109877 -0.187869 8 8 0 -1.724465 2.289516 0.050199 9 8 0 -1.917948 -2.185222 0.083816 10 6 0 1.447556 1.324739 0.044628 11 6 0 2.334841 0.574198 -0.685721 12 6 0 2.256827 -0.820358 -0.622793 13 6 0 1.300978 -1.396065 0.171164 14 1 0 1.371520 2.383274 -0.121044 15 1 0 2.921895 1.033245 -1.458250 16 1 0 2.768714 -1.410556 -1.358196 17 1 0 1.118804 -2.452754 0.109942 18 6 0 0.988481 0.829722 1.403631 19 1 0 0.060615 1.294379 1.697359 20 1 0 1.735365 1.167914 2.114070 21 6 0 0.902844 -0.725297 1.474735 22 1 0 -0.067982 -1.051173 1.814211 23 1 0 1.615443 -1.075852 2.213574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2030678 0.8993621 0.6855188 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0854251384 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999131 0.027032 0.001913 0.031669 Ang= 4.78 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603446691 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000214393 -0.000567549 -0.000539682 2 6 0.000575249 0.002536416 0.000092865 3 1 -0.000009411 -0.000003905 0.000110796 4 6 0.000148261 -0.002897696 -0.000653804 5 1 0.000238473 -0.000021113 -0.000157899 6 6 -0.000115047 -0.002105440 0.001583672 7 6 0.001137712 0.001208375 -0.000804339 8 8 -0.000103270 0.002216924 -0.000951982 9 8 -0.001036239 -0.000921359 0.000662108 10 6 -0.002165211 0.001971117 -0.001270568 11 6 0.001485990 -0.001648357 0.001017750 12 6 0.000455948 -0.000963590 0.000306766 13 6 0.000565534 0.000634890 -0.000190026 14 1 -0.000299893 0.000157691 -0.000136088 15 1 0.000718604 -0.000058202 -0.000205434 16 1 -0.000893124 -0.000046720 0.000397837 17 1 0.000361810 -0.000002127 0.000017218 18 6 -0.000342495 0.000388315 0.000145643 19 1 0.000078829 -0.000255859 0.000203017 20 1 -0.000062908 0.000161459 0.000061127 21 6 -0.000964563 0.000066735 0.000672631 22 1 0.000309000 0.000358917 -0.000787323 23 1 0.000131143 -0.000208922 0.000425714 ------------------------------------------------------------------- Cartesian Forces: Max 0.002897696 RMS 0.000914884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002858766 RMS 0.000393222 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 25 26 27 28 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 --- -0.07072 0.00081 0.00476 0.01067 0.01237 Eigenvalues --- 0.01437 0.01504 0.01962 0.02206 0.02391 Eigenvalues --- 0.02545 0.02655 0.02961 0.03182 0.03472 Eigenvalues --- 0.03577 0.03800 0.04661 0.04879 0.05223 Eigenvalues --- 0.05547 0.06512 0.06855 0.06943 0.07049 Eigenvalues --- 0.07414 0.07949 0.08572 0.09414 0.09869 Eigenvalues --- 0.10430 0.10644 0.11858 0.14332 0.15426 Eigenvalues --- 0.15740 0.16700 0.18671 0.18915 0.19388 Eigenvalues --- 0.22302 0.23631 0.25237 0.27829 0.28973 Eigenvalues --- 0.29728 0.30983 0.32852 0.34185 0.35250 Eigenvalues --- 0.35827 0.35836 0.35886 0.35908 0.36034 Eigenvalues --- 0.36054 0.37064 0.37101 0.42054 0.54309 Eigenvalues --- 0.56913 1.01072 1.025381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D71 D55 1 0.53137 0.50573 0.20851 0.16108 -0.15966 D74 D78 D80 D60 D8 1 0.15854 -0.13136 -0.12877 0.12777 -0.12731 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05182 0.01399 0.00007 -0.07072 2 R2 0.05143 0.01012 0.00001 0.00081 3 R3 0.00377 -0.00467 0.00020 0.00476 4 R4 0.02823 -0.10505 0.00055 0.01067 5 R5 0.00463 -0.00638 0.00001 0.01237 6 R6 -0.35010 0.50573 -0.00004 0.01437 7 R7 0.00385 -0.00547 -0.00020 0.01504 8 R8 0.00586 -0.00415 0.00011 0.01962 9 R9 -0.38893 0.53137 -0.00015 0.02206 10 R10 0.00361 -0.00227 0.00000 0.02391 11 R11 0.00696 -0.00303 0.00082 0.02545 12 R12 0.30701 0.02702 -0.00037 0.02655 13 R13 0.23948 0.10478 0.00009 0.02961 14 R14 0.04679 -0.09355 -0.00077 0.03182 15 R15 0.00122 -0.00268 -0.00001 0.03472 16 R16 0.00548 -0.00508 0.00048 0.03577 17 R17 -0.23245 0.20851 0.00003 0.03800 18 R18 -0.00046 0.00370 -0.00014 0.04661 19 R19 0.04887 -0.10344 0.00008 0.04879 20 R20 -0.00036 0.00348 -0.00020 0.05223 21 R21 0.00124 -0.00407 0.00013 0.05547 22 R22 0.01064 0.00151 -0.00014 0.06512 23 R23 -0.00101 0.00009 -0.00018 0.06855 24 R24 -0.00075 0.00233 -0.00015 0.06943 25 R25 -0.17202 0.03404 0.00026 0.07049 26 R26 -0.00348 0.00150 -0.00047 0.07414 27 R27 -0.00071 0.00188 0.00087 0.07949 28 A1 0.03635 -0.02585 -0.00010 0.08572 29 A2 0.02630 0.04249 -0.00045 0.09414 30 A3 -0.10543 -0.00408 0.00037 0.09869 31 A4 -0.00024 -0.08471 -0.00010 0.10430 32 A5 0.02123 0.01944 0.00046 0.10644 33 A6 0.04085 -0.00757 -0.00014 0.11858 34 A7 0.07413 -0.02601 0.00071 0.14332 35 A8 0.02339 0.03561 0.00006 0.15426 36 A9 0.01939 0.01397 -0.00010 0.15740 37 A10 0.00865 0.00069 0.00042 0.16700 38 A11 -0.09837 0.00665 0.00062 0.18671 39 A12 0.02180 -0.08679 -0.00092 0.18915 40 A13 0.08385 -0.03235 0.00002 0.19388 41 A14 -0.04765 -0.00156 -0.00113 0.22302 42 A15 0.04585 -0.01184 0.00018 0.23631 43 A16 -0.00014 0.01279 0.00046 0.25237 44 A17 -0.04903 -0.00267 -0.00015 0.27829 45 A18 0.04815 -0.00774 -0.00078 0.28973 46 A19 0.00063 0.01043 0.00005 0.29728 47 A20 -0.08229 0.04486 -0.00336 0.30983 48 A21 -0.05005 0.01821 0.00039 0.32852 49 A22 0.02666 -0.05375 0.00058 0.34185 50 A23 0.02810 -0.00381 0.00046 0.35250 51 A24 0.02881 -0.07107 0.00012 0.35827 52 A25 0.04893 0.01696 0.00009 0.35836 53 A26 -0.11746 0.03092 -0.00013 0.35886 54 A27 0.03368 0.00472 0.00000 0.35908 55 A28 0.04177 0.00940 -0.00023 0.36034 56 A29 -0.01498 -0.00163 0.00018 0.36054 57 A30 -0.02261 -0.01552 -0.00005 0.37064 58 A31 0.04339 0.01929 -0.00039 0.37101 59 A32 -0.02270 -0.01461 0.00093 0.42054 60 A33 -0.01593 -0.00360 0.00070 0.54309 61 A34 0.01371 -0.05630 0.00044 0.56913 62 A35 0.05882 -0.01911 -0.00106 1.01072 63 A36 0.01360 -0.06654 -0.00216 1.02538 64 A37 0.05076 0.01040 0.000001000.00000 65 A38 -0.12172 0.03269 0.000001000.00000 66 A39 0.03512 0.01565 0.000001000.00000 67 A40 0.00163 -0.00171 0.000001000.00000 68 A41 -0.00041 -0.02271 0.000001000.00000 69 A42 0.03203 0.02747 0.000001000.00000 70 A43 0.00444 0.00018 0.000001000.00000 71 A44 -0.03857 -0.00667 0.000001000.00000 72 A45 0.00146 0.00100 0.000001000.00000 73 A46 -0.07176 0.06097 0.000001000.00000 74 A47 0.03319 0.02748 0.000001000.00000 75 A48 0.00265 -0.00420 0.000001000.00000 76 A49 0.00010 -0.01591 0.000001000.00000 77 A50 -0.04124 -0.00276 0.000001000.00000 78 A51 0.00199 -0.00623 0.000001000.00000 79 A52 0.00408 -0.00106 0.000001000.00000 80 A53 -0.07644 0.05331 0.000001000.00000 81 D1 -0.13972 0.02522 0.000001000.00000 82 D2 -0.07388 0.04547 0.000001000.00000 83 D3 0.13866 -0.02498 0.000001000.00000 84 D4 0.06929 -0.02047 0.000001000.00000 85 D5 -0.00298 -0.00408 0.000001000.00000 86 D6 -0.15686 0.12468 0.000001000.00000 87 D7 -0.05094 0.09416 0.000001000.00000 88 D8 0.15328 -0.12731 0.000001000.00000 89 D9 -0.00060 0.00146 0.000001000.00000 90 D10 0.10532 -0.02906 0.000001000.00000 91 D11 0.04527 -0.10268 0.000001000.00000 92 D12 -0.10861 0.02609 0.000001000.00000 93 D13 -0.00269 -0.00443 0.000001000.00000 94 D14 0.02301 -0.11547 0.000001000.00000 95 D15 0.10058 -0.12047 0.000001000.00000 96 D16 -0.08094 0.01204 0.000001000.00000 97 D17 -0.00337 0.00704 0.000001000.00000 98 D18 -0.00330 -0.00164 0.000001000.00000 99 D19 0.07427 -0.00664 0.000001000.00000 100 D20 0.10820 0.00020 0.000001000.00000 101 D21 0.04380 0.00431 0.000001000.00000 102 D22 -0.01141 0.00943 0.000001000.00000 103 D23 0.06821 -0.00813 0.000001000.00000 104 D24 0.00381 -0.00402 0.000001000.00000 105 D25 -0.05139 0.00110 0.000001000.00000 106 D26 0.00811 -0.01747 0.000001000.00000 107 D27 -0.05629 -0.01335 0.000001000.00000 108 D28 -0.11149 -0.00824 0.000001000.00000 109 D29 0.08320 -0.01447 0.000001000.00000 110 D30 0.01015 -0.03778 0.000001000.00000 111 D31 -0.02319 0.11279 0.000001000.00000 112 D32 -0.09625 0.08948 0.000001000.00000 113 D33 0.03563 -0.00599 0.000001000.00000 114 D34 -0.03743 -0.02930 0.000001000.00000 115 D35 -0.05445 0.00824 0.000001000.00000 116 D36 0.00684 0.01301 0.000001000.00000 117 D37 0.05540 -0.00022 0.000001000.00000 118 D38 -0.09026 0.00406 0.000001000.00000 119 D39 -0.02896 0.00883 0.000001000.00000 120 D40 0.01960 -0.00441 0.000001000.00000 121 D41 0.00125 0.01094 0.000001000.00000 122 D42 0.06254 0.01571 0.000001000.00000 123 D43 0.11110 0.00248 0.000001000.00000 124 D44 -0.03559 -0.00895 0.000001000.00000 125 D45 0.04859 0.01718 0.000001000.00000 126 D46 0.01389 0.00025 0.000001000.00000 127 D47 -0.07426 0.00593 0.000001000.00000 128 D48 0.07650 0.02357 0.000001000.00000 129 D49 -0.04846 -0.02969 0.000001000.00000 130 D50 0.04043 -0.01269 0.000001000.00000 131 D51 0.05676 -0.05080 0.000001000.00000 132 D52 -0.01907 0.02119 0.000001000.00000 133 D53 -0.00275 -0.01692 0.000001000.00000 134 D54 0.06704 -0.12155 0.000001000.00000 135 D55 0.08336 -0.15966 0.000001000.00000 136 D56 -0.00981 0.01588 0.000001000.00000 137 D57 -0.01565 0.02938 0.000001000.00000 138 D58 -0.03490 0.02724 0.000001000.00000 139 D59 -0.03067 0.11427 0.000001000.00000 140 D60 -0.03651 0.12777 0.000001000.00000 141 D61 -0.05576 0.12562 0.000001000.00000 142 D62 0.04640 -0.02523 0.000001000.00000 143 D63 0.04056 -0.01173 0.000001000.00000 144 D64 0.02131 -0.01387 0.000001000.00000 145 D65 0.00241 -0.02770 0.000001000.00000 146 D66 0.02069 -0.02355 0.000001000.00000 147 D67 -0.01475 0.00815 0.000001000.00000 148 D68 0.00353 0.01229 0.000001000.00000 149 D69 -0.06959 0.05613 0.000001000.00000 150 D70 0.01691 0.00186 0.000001000.00000 151 D71 -0.06962 0.16108 0.000001000.00000 152 D72 -0.08701 0.05359 0.000001000.00000 153 D73 -0.00052 -0.00067 0.000001000.00000 154 D74 -0.08704 0.15854 0.000001000.00000 155 D75 0.06516 -0.03318 0.000001000.00000 156 D76 0.03839 -0.01809 0.000001000.00000 157 D77 0.04460 -0.03059 0.000001000.00000 158 D78 0.05781 -0.13136 0.000001000.00000 159 D79 0.03104 -0.11628 0.000001000.00000 160 D80 0.03726 -0.12877 0.000001000.00000 161 D81 -0.01980 0.02039 0.000001000.00000 162 D82 -0.04657 0.03547 0.000001000.00000 163 D83 -0.04035 0.02298 0.000001000.00000 164 D84 -0.09052 0.05557 0.000001000.00000 165 D85 -0.08767 0.02788 0.000001000.00000 166 D86 -0.10422 0.02556 0.000001000.00000 167 D87 -0.00113 -0.00529 0.000001000.00000 168 D88 0.00232 -0.01942 0.000001000.00000 169 D89 0.01968 -0.01279 0.000001000.00000 170 D90 -0.00445 0.00889 0.000001000.00000 171 D91 -0.00100 -0.00524 0.000001000.00000 172 D92 0.01636 0.00139 0.000001000.00000 173 D93 -0.02045 0.00587 0.000001000.00000 174 D94 -0.01699 -0.00826 0.000001000.00000 175 D95 0.00036 -0.00163 0.000001000.00000 176 D96 0.04373 -0.04981 0.000001000.00000 177 D97 0.05725 -0.01854 0.000001000.00000 178 D98 0.03991 -0.02814 0.000001000.00000 RFO step: Lambda0=7.031962646D-08 Lambda=-1.87245181D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00579655 RMS(Int)= 0.00003291 Iteration 2 RMS(Cart)= 0.00003781 RMS(Int)= 0.00000782 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63982 -0.00007 0.00000 -0.00036 -0.00035 2.63947 R2 2.63591 0.00049 0.00000 0.00040 0.00040 2.63631 R3 2.00966 -0.00008 0.00000 -0.00027 -0.00027 2.00939 R4 2.58905 0.00211 0.00000 0.00818 0.00817 2.59722 R5 2.80139 -0.00025 0.00000 -0.00106 -0.00106 2.80033 R6 4.25291 0.00019 0.00000 0.00552 0.00551 4.25842 R7 2.00894 0.00006 0.00000 0.00022 0.00022 2.00916 R8 2.79835 -0.00011 0.00000 -0.00025 -0.00024 2.79811 R9 4.29184 0.00030 0.00000 0.00131 0.00132 4.29315 R10 2.25337 -0.00217 0.00000 -0.00220 -0.00220 2.25117 R11 2.25165 -0.00079 0.00000 -0.00078 -0.00078 2.25087 R12 4.96029 0.00020 0.00000 0.02457 0.02456 4.98485 R13 5.24470 -0.00026 0.00000 -0.01012 -0.01012 5.23458 R14 2.59381 -0.00286 0.00000 -0.01002 -0.01002 2.58380 R15 2.02978 -0.00018 0.00000 -0.00051 -0.00051 2.02928 R16 2.86758 0.00039 0.00000 0.00152 0.00152 2.86910 R17 2.64213 0.00014 0.00000 -0.00248 -0.00248 2.63965 R18 2.02841 -0.00020 0.00000 -0.00052 -0.00052 2.02789 R19 2.58793 0.00060 0.00000 0.00289 0.00289 2.59082 R20 2.02754 0.00017 0.00000 0.00039 0.00039 2.02793 R21 2.02961 0.00003 0.00000 0.00007 0.00007 2.02969 R22 2.87073 -0.00016 0.00000 0.00019 0.00018 2.87091 R23 2.03803 0.00026 0.00000 0.00102 0.00101 2.03904 R24 2.05010 0.00003 0.00000 0.00005 0.00005 2.05015 R25 2.94608 -0.00033 0.00000 -0.00032 -0.00033 2.94575 R26 2.03875 0.00002 0.00000 0.00026 0.00026 2.03901 R27 2.04978 0.00014 0.00000 0.00036 0.00036 2.05014 A1 1.92079 0.00080 0.00000 0.00273 0.00274 1.92353 A2 2.20865 -0.00003 0.00000 0.00051 0.00051 2.20916 A3 2.08578 0.00005 0.00000 0.00002 0.00002 2.08580 A4 1.59281 0.00015 0.00000 -0.00105 -0.00104 1.59176 A5 1.88562 0.00004 0.00000 0.00042 0.00042 1.88604 A6 1.87367 -0.00027 0.00000 -0.00134 -0.00135 1.87232 A7 1.67536 -0.00002 0.00000 0.00053 0.00053 1.67589 A8 2.21097 0.00012 0.00000 0.00074 0.00073 2.21171 A9 1.88550 -0.00021 0.00000 -0.00176 -0.00176 1.88374 A10 1.87709 -0.00035 0.00000 -0.00218 -0.00219 1.87491 A11 2.09187 0.00009 0.00000 0.00077 0.00077 2.09264 A12 1.55902 0.00019 0.00000 0.00322 0.00322 1.56225 A13 1.69317 0.00018 0.00000 -0.00068 -0.00068 1.69249 A14 1.86257 -0.00019 0.00000 -0.00009 -0.00010 1.86247 A15 2.13237 0.00005 0.00000 -0.00113 -0.00114 2.13123 A16 2.28785 0.00014 0.00000 0.00142 0.00140 2.28925 A17 1.86132 -0.00042 0.00000 -0.00120 -0.00120 1.86012 A18 2.13514 0.00036 0.00000 0.00093 0.00094 2.13608 A19 2.28672 0.00006 0.00000 0.00026 0.00025 2.28697 A20 1.15956 0.00020 0.00000 -0.00502 -0.00501 1.15454 A21 1.08132 0.00039 0.00000 0.00482 0.00482 1.08615 A22 1.64727 0.00029 0.00000 -0.00184 -0.00186 1.64541 A23 1.71962 -0.00030 0.00000 -0.00072 -0.00072 1.71890 A24 1.70764 0.00012 0.00000 0.00364 0.00365 1.71128 A25 2.09736 -0.00025 0.00000 -0.00345 -0.00344 2.09392 A26 2.08716 0.00012 0.00000 0.00308 0.00307 2.09023 A27 2.02439 0.00008 0.00000 -0.00003 -0.00003 2.02436 A28 2.07760 0.00025 0.00000 -0.00102 -0.00107 2.07653 A29 2.09746 -0.00039 0.00000 -0.00201 -0.00200 2.09546 A30 2.08228 0.00015 0.00000 0.00135 0.00136 2.08364 A31 2.07641 0.00006 0.00000 0.00164 0.00159 2.07800 A32 2.08426 -0.00025 0.00000 -0.00222 -0.00220 2.08206 A33 2.09338 0.00023 0.00000 0.00125 0.00127 2.09465 A34 1.63765 -0.00007 0.00000 0.00358 0.00358 1.64123 A35 1.71248 -0.00024 0.00000 -0.00077 -0.00077 1.71171 A36 1.73010 0.00041 0.00000 0.00167 0.00167 1.73177 A37 2.09317 0.00056 0.00000 0.00211 0.00212 2.09529 A38 2.08840 -0.00052 0.00000 -0.00357 -0.00358 2.08482 A39 2.02515 -0.00007 0.00000 -0.00041 -0.00041 2.02474 A40 1.94298 -0.00005 0.00000 -0.00249 -0.00249 1.94049 A41 1.85096 0.00002 0.00000 0.00063 0.00063 1.85159 A42 1.96367 0.00019 0.00000 0.00092 0.00092 1.96459 A43 1.85422 0.00015 0.00000 0.00033 0.00033 1.85455 A44 1.94987 -0.00018 0.00000 0.00113 0.00114 1.95101 A45 1.89536 -0.00011 0.00000 -0.00054 -0.00054 1.89481 A46 2.18649 -0.00010 0.00000 -0.00104 -0.00104 2.18545 A47 1.96805 -0.00019 0.00000 -0.00280 -0.00281 1.96524 A48 1.95247 -0.00029 0.00000 -0.00115 -0.00115 1.95133 A49 1.84380 0.00039 0.00000 0.00426 0.00426 1.84805 A50 1.94450 0.00022 0.00000 0.00129 0.00128 1.94578 A51 1.89372 -0.00017 0.00000 -0.00091 -0.00090 1.89281 A52 1.85378 0.00007 0.00000 -0.00038 -0.00038 1.85340 A53 2.12593 0.00012 0.00000 0.00360 0.00359 2.12952 D1 -0.11713 0.00015 0.00000 0.00012 0.00012 -0.11701 D2 3.05192 -0.00007 0.00000 -0.00644 -0.00643 3.04549 D3 0.12918 -0.00013 0.00000 -0.00071 -0.00072 0.12846 D4 -3.01578 -0.00040 0.00000 -0.00328 -0.00328 -3.01906 D5 0.00043 0.00018 0.00000 0.00164 0.00165 0.00208 D6 2.68018 0.00020 0.00000 0.00116 0.00116 2.68134 D7 -1.79233 0.00017 0.00000 -0.00122 -0.00121 -1.79354 D8 -2.65930 0.00003 0.00000 -0.00043 -0.00043 -2.65973 D9 0.02045 0.00004 0.00000 -0.00091 -0.00092 0.01953 D10 1.83112 0.00001 0.00000 -0.00329 -0.00329 1.82784 D11 1.83458 0.00015 0.00000 -0.00064 -0.00064 1.83394 D12 -1.76885 0.00016 0.00000 -0.00113 -0.00113 -1.76998 D13 0.04182 0.00013 0.00000 -0.00351 -0.00350 0.03832 D14 -2.79059 -0.00001 0.00000 -0.00086 -0.00085 -2.79145 D15 0.35477 0.00030 0.00000 0.00201 0.00202 0.35678 D16 -0.09105 0.00011 0.00000 0.00119 0.00120 -0.08985 D17 3.05431 0.00041 0.00000 0.00406 0.00407 3.05838 D18 1.83687 -0.00018 0.00000 0.00005 0.00005 1.83692 D19 -1.30095 0.00012 0.00000 0.00292 0.00292 -1.29803 D20 1.20366 0.00048 0.00000 0.00720 0.00721 1.21086 D21 -0.90776 -0.00004 0.00000 0.00442 0.00442 -0.90334 D22 -2.97003 0.00000 0.00000 0.00464 0.00464 -2.96539 D23 -1.04985 0.00052 0.00000 0.00746 0.00747 -1.04238 D24 3.12192 0.00000 0.00000 0.00468 0.00469 3.12660 D25 1.05965 0.00004 0.00000 0.00490 0.00490 1.06455 D26 -2.98784 0.00055 0.00000 0.00713 0.00714 -2.98070 D27 1.18393 0.00004 0.00000 0.00435 0.00435 1.18828 D28 -0.87834 0.00007 0.00000 0.00457 0.00457 -0.87377 D29 0.05719 -0.00015 0.00000 0.00039 0.00039 0.05758 D30 -3.11524 0.00010 0.00000 0.00770 0.00770 -3.10754 D31 2.77408 -0.00012 0.00000 0.00000 0.00000 2.77407 D32 -0.39835 0.00013 0.00000 0.00731 0.00731 -0.39104 D33 -1.88137 0.00022 0.00000 0.00347 0.00347 -1.87789 D34 1.22939 0.00047 0.00000 0.01078 0.01079 1.24018 D35 0.96911 0.00027 0.00000 0.00731 0.00729 0.97640 D36 3.08812 0.00002 0.00000 0.00323 0.00322 3.09134 D37 -1.13733 0.00006 0.00000 0.00392 0.00391 -1.13342 D38 -1.27402 0.00015 0.00000 0.00576 0.00575 -1.26827 D39 0.84498 -0.00009 0.00000 0.00168 0.00168 0.84666 D40 2.90272 -0.00005 0.00000 0.00237 0.00237 2.90509 D41 2.91459 0.00003 0.00000 0.00459 0.00458 2.91917 D42 -1.24959 -0.00022 0.00000 0.00051 0.00051 -1.24908 D43 0.80815 -0.00018 0.00000 0.00119 0.00119 0.80935 D44 1.45645 0.00006 0.00000 0.00158 0.00157 1.45802 D45 -1.65025 -0.00022 0.00000 -0.00672 -0.00672 -1.65697 D46 -1.40748 0.00013 0.00000 -0.00042 -0.00043 -1.40790 D47 1.72984 -0.00022 0.00000 -0.00368 -0.00369 1.72616 D48 0.88996 -0.00036 0.00000 -0.00387 -0.00388 0.88608 D49 -0.96782 0.00014 0.00000 0.00216 0.00217 -0.96565 D50 -1.16076 -0.00045 0.00000 -0.01427 -0.01426 -1.17502 D51 1.73691 -0.00034 0.00000 -0.02185 -0.02184 1.71508 D52 -2.94984 -0.00021 0.00000 -0.01158 -0.01158 -2.96142 D53 -0.05217 -0.00011 0.00000 -0.01916 -0.01916 -0.07132 D54 0.61224 -0.00012 0.00000 -0.01052 -0.01051 0.60173 D55 -2.77327 -0.00001 0.00000 -0.01810 -0.01809 -2.79136 D56 -1.03955 0.00042 0.00000 0.00018 0.00018 -1.03937 D57 -3.04898 0.00026 0.00000 0.00068 0.00067 -3.04830 D58 1.16454 0.00028 0.00000 0.00043 0.00042 1.16496 D59 -2.77800 -0.00001 0.00000 -0.00056 -0.00056 -2.77856 D60 1.49576 -0.00017 0.00000 -0.00007 -0.00006 1.49570 D61 -0.57391 -0.00015 0.00000 -0.00032 -0.00031 -0.57422 D62 0.76707 0.00016 0.00000 0.00130 0.00130 0.76837 D63 -1.24236 0.00000 0.00000 0.00180 0.00180 -1.24056 D64 2.97116 0.00002 0.00000 0.00155 0.00155 2.97271 D65 -0.00541 0.00029 0.00000 0.01770 0.01771 0.01229 D66 2.87916 0.00048 0.00000 0.02080 0.02079 2.89995 D67 -2.90523 0.00026 0.00000 0.02569 0.02570 -2.87953 D68 -0.02066 0.00045 0.00000 0.02879 0.02879 0.00813 D69 1.19216 0.00006 0.00000 -0.01103 -0.01104 1.18112 D70 2.96620 -0.00016 0.00000 -0.00937 -0.00938 2.95682 D71 -0.60155 -0.00027 0.00000 -0.01441 -0.01442 -0.61596 D72 -1.69104 -0.00006 0.00000 -0.01362 -0.01363 -1.70467 D73 0.08300 -0.00028 0.00000 -0.01197 -0.01197 0.07103 D74 2.79844 -0.00039 0.00000 -0.01701 -0.01701 2.78143 D75 -1.17299 -0.00015 0.00000 -0.00169 -0.00170 -1.17469 D76 1.03505 -0.00024 0.00000 -0.00316 -0.00317 1.03189 D77 3.04461 -0.00008 0.00000 -0.00174 -0.00174 3.04287 D78 0.56796 -0.00012 0.00000 0.00261 0.00259 0.57056 D79 2.77601 -0.00022 0.00000 0.00114 0.00112 2.77713 D80 -1.49762 -0.00005 0.00000 0.00256 0.00255 -1.49507 D81 -2.98372 -0.00007 0.00000 -0.00160 -0.00160 -2.98532 D82 -0.77568 -0.00017 0.00000 -0.00307 -0.00307 -0.77875 D83 1.23388 0.00000 0.00000 -0.00165 -0.00164 1.23224 D84 0.43411 0.00019 0.00000 0.00139 0.00139 0.43550 D85 2.44152 0.00027 0.00000 0.00107 0.00107 2.44259 D86 -1.77755 0.00013 0.00000 0.00124 0.00124 -1.77632 D87 0.00268 -0.00011 0.00000 0.00141 0.00141 0.00409 D88 -2.20962 0.00025 0.00000 0.00416 0.00416 -2.20546 D89 2.03881 0.00015 0.00000 0.00444 0.00444 2.04325 D90 2.20305 -0.00018 0.00000 -0.00029 -0.00030 2.20275 D91 -0.00925 0.00018 0.00000 0.00245 0.00246 -0.00680 D92 -2.04400 0.00008 0.00000 0.00273 0.00273 -2.04127 D93 -2.04075 -0.00018 0.00000 0.00043 0.00043 -2.04032 D94 2.03013 0.00018 0.00000 0.00318 0.00318 2.03331 D95 -0.00462 0.00008 0.00000 0.00346 0.00346 -0.00116 D96 -0.36381 0.00009 0.00000 0.00029 0.00029 -0.36353 D97 1.85697 -0.00022 0.00000 -0.00335 -0.00336 1.85361 D98 -2.36725 -0.00027 0.00000 -0.00397 -0.00398 -2.37123 Item Value Threshold Converged? Maximum Force 0.002859 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.039426 0.001800 NO RMS Displacement 0.005797 0.001200 NO Predicted change in Energy=-9.428370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.920388 0.086551 0.428756 2 6 0 0.296676 0.708562 -1.087314 3 1 0 -0.049148 1.329435 -1.878248 4 6 0 0.348703 -0.664844 -1.087153 5 1 0 0.053217 -1.312302 -1.877014 6 6 0 1.420783 -1.080294 -0.154143 7 6 0 1.352161 1.208440 -0.175167 8 8 0 1.834399 -2.159539 0.134427 9 8 0 1.713816 2.316652 0.069401 10 6 0 -1.401584 -1.411778 0.153748 11 6 0 -2.341211 -0.748959 -0.586014 12 6 0 -2.368231 0.647197 -0.551488 13 6 0 -1.443300 1.312513 0.211074 14 1 0 -1.255619 -2.466551 0.014849 15 1 0 -2.887030 -1.267395 -1.350785 16 1 0 -2.940994 1.179606 -1.286402 17 1 0 -1.336971 2.377416 0.120027 18 6 0 -0.965616 -0.850846 1.495540 19 1 0 -0.004934 -1.244703 1.789202 20 1 0 -1.680705 -1.220776 2.222717 21 6 0 -0.986278 0.707513 1.527560 22 1 0 -0.036249 1.108904 1.844685 23 1 0 -1.711829 1.026117 2.268538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.306905 0.000000 3 H 3.278125 1.063322 0.000000 4 C 2.309279 1.374390 2.182032 0.000000 5 H 3.280197 2.183298 2.643720 1.063200 0.000000 6 C 1.396748 2.309638 3.307571 1.480696 2.211865 7 C 1.395078 1.481870 2.208799 2.312539 3.307216 8 O 2.266923 3.476096 4.446521 2.435911 2.817146 9 O 2.268295 2.435618 2.806418 3.477135 4.440206 10 C 3.654602 2.986664 3.670468 2.271839 2.500067 11 C 4.459715 3.055178 3.353079 2.737490 2.778007 12 C 4.434801 2.718934 2.757515 3.064330 3.385272 13 C 3.586749 2.253461 2.511815 2.967593 3.672782 14 H 4.095933 3.702124 4.410091 2.652246 2.573808 15 H 5.302000 3.756302 3.882694 3.301899 2.987304 16 H 5.269685 3.277808 2.955589 3.776745 3.940017 17 H 3.994216 2.628982 2.598048 3.681592 4.419820 18 C 3.216483 3.270515 4.120192 2.903848 3.553180 19 H 2.707381 3.490065 4.480885 2.955454 3.667300 20 H 4.230280 4.311460 5.097398 3.922091 4.452264 21 C 3.168859 2.912651 3.586715 3.240719 4.092838 22 H 2.622687 2.977874 3.729482 3.448194 4.440865 23 H 4.178587 3.923860 4.477985 4.285534 5.076337 6 7 8 9 10 6 C 0.000000 7 C 2.289859 0.000000 8 O 1.191269 3.416384 0.000000 9 O 3.416882 1.191110 4.478287 0.000000 10 C 2.858397 3.815342 3.321311 4.859426 0.000000 11 C 3.801169 4.200142 4.465925 5.125503 1.367287 12 C 4.183149 3.781260 5.100034 4.453728 2.381416 13 C 3.749917 2.823936 4.775388 3.315984 2.725213 14 H 3.018840 4.510231 3.107534 5.630236 1.073847 15 H 4.474841 5.048026 5.029280 6.002508 2.119201 16 H 5.041255 4.434732 5.997752 4.979792 3.340522 17 H 4.431267 2.947044 5.535499 3.051812 3.789894 18 C 2.910155 3.521933 3.377187 4.387057 1.518262 19 H 2.415841 3.423209 2.637869 4.312200 2.157140 20 H 3.910041 4.566094 4.195019 5.354712 2.096431 21 C 3.437778 2.935728 4.256409 3.464976 2.559537 22 H 3.303156 2.453037 4.136064 2.770021 3.328249 23 H 4.485489 3.923388 5.222889 4.270448 3.242209 11 12 13 14 15 11 C 0.000000 12 C 1.396843 0.000000 13 C 2.385636 1.371001 0.000000 14 H 2.118884 3.354709 3.788807 0.000000 15 H 1.073112 2.138618 3.343603 2.442219 0.000000 16 H 2.137673 1.073133 2.122071 4.222347 2.448443 17 H 3.358751 2.123226 1.074064 4.845792 4.224999 18 C 2.497100 2.898583 2.560890 2.210668 3.459322 19 H 3.368323 3.826655 3.331477 2.491074 4.262218 20 H 2.923670 3.414415 3.243551 2.570473 3.771910 21 C 2.902472 2.497173 1.519220 3.526404 3.974668 22 H 3.830509 3.375346 2.165626 4.197504 4.897425 23 H 3.419865 2.920101 2.094586 4.181623 4.443061 16 17 18 19 20 16 H 0.000000 17 H 2.446565 0.000000 18 C 3.970397 3.528684 0.000000 19 H 4.894595 4.204784 1.079014 0.000000 20 H 4.434420 4.181680 1.084890 1.731102 0.000000 21 C 3.458637 2.211947 1.558825 2.200600 2.164203 22 H 4.271563 2.505084 2.196872 2.354469 2.876553 23 H 3.764572 2.565663 2.162718 2.880951 2.247576 21 22 23 21 C 0.000000 22 H 1.078999 0.000000 23 H 1.084888 1.730340 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.965327 0.054674 0.398100 2 6 0 -0.407425 -0.701475 -1.126036 3 1 0 -0.114210 -1.358689 -1.908819 4 6 0 -0.369433 0.672133 -1.152588 5 1 0 -0.043403 1.283607 -1.958938 6 6 0 -1.398710 1.174843 -0.214329 7 6 0 -1.480357 -1.113436 -0.190598 8 8 0 -1.736670 2.284240 0.057965 9 8 0 -1.910282 -2.190623 0.080651 10 6 0 1.443375 1.325924 0.050549 11 6 0 2.327038 0.588811 -0.687881 12 6 0 2.263097 -0.805190 -0.625877 13 6 0 1.307480 -1.393631 0.161638 14 1 0 1.364816 2.385172 -0.107463 15 1 0 2.894748 1.055591 -1.469796 16 1 0 2.789325 -1.387995 -1.357339 17 1 0 1.130394 -2.450784 0.093216 18 6 0 0.990652 0.820521 1.408757 19 1 0 0.062062 1.282188 1.706845 20 1 0 1.738638 1.156441 2.119151 21 6 0 0.909712 -0.734933 1.471571 22 1 0 -0.059972 -1.066903 1.808835 23 1 0 1.623263 -1.086358 2.209357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025035 0.8983783 0.6851984 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9096716530 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002351 -0.000687 -0.001762 Ang= -0.35 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603509683 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000122444 0.000038975 0.000090127 2 6 -0.000061443 -0.001565159 0.000066599 3 1 -0.000156988 -0.000083911 -0.000072597 4 6 -0.000086424 0.001524442 -0.000209524 5 1 0.000180485 0.000120468 -0.000104020 6 6 -0.000071351 0.000194629 0.000388284 7 6 0.000517907 -0.000502930 -0.000718378 8 8 0.000145107 0.000059873 -0.000219288 9 8 -0.000600675 -0.000258614 0.000781836 10 6 0.001079380 -0.001114710 0.001343608 11 6 -0.000706066 0.000180714 -0.000601404 12 6 0.000531697 0.001588415 -0.000639730 13 6 -0.000963797 -0.000107635 -0.000046442 14 1 0.000413761 -0.000047356 -0.000083512 15 1 -0.000423517 0.000048400 0.000222292 16 1 -0.000008733 0.000164617 0.000012431 17 1 -0.000072221 -0.000034005 -0.000000697 18 6 -0.000075492 -0.000256790 -0.000011299 19 1 -0.000163891 0.000033999 0.000248191 20 1 -0.000025220 0.000043157 -0.000033175 21 6 0.000047931 -0.000209549 0.000371671 22 1 0.000317634 0.000145065 -0.000686089 23 1 0.000059470 0.000037904 -0.000098884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001588415 RMS 0.000510198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673265 RMS 0.000231187 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 25 26 27 28 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 --- -0.07076 -0.00066 0.00130 0.00884 0.01329 Eigenvalues --- 0.01432 0.01491 0.01944 0.02236 0.02318 Eigenvalues --- 0.02616 0.02832 0.02961 0.03071 0.03471 Eigenvalues --- 0.03546 0.03798 0.04685 0.04874 0.05227 Eigenvalues --- 0.05551 0.06502 0.06852 0.06946 0.07050 Eigenvalues --- 0.07403 0.07887 0.08593 0.09402 0.09853 Eigenvalues --- 0.10431 0.10658 0.11857 0.14362 0.15421 Eigenvalues --- 0.15734 0.16717 0.18726 0.19169 0.19369 Eigenvalues --- 0.22371 0.23651 0.25255 0.27836 0.29095 Eigenvalues --- 0.29744 0.32104 0.32854 0.34221 0.35312 Eigenvalues --- 0.35828 0.35838 0.35889 0.35908 0.36037 Eigenvalues --- 0.36065 0.37065 0.37107 0.42049 0.54378 Eigenvalues --- 0.56926 1.01104 1.025511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D71 1 0.53024 0.50938 0.20763 -0.17020 0.15340 D74 D78 D80 D8 D60 1 0.14762 -0.12945 -0.12720 -0.12666 0.12632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05187 0.01392 0.00038 -0.07076 2 R2 0.05149 0.01025 0.00031 -0.00066 3 R3 0.00381 -0.00469 0.00017 0.00130 4 R4 0.02708 -0.10392 -0.00024 0.00884 5 R5 0.00475 -0.00675 -0.00025 0.01329 6 R6 -0.35131 0.50938 -0.00018 0.01432 7 R7 0.00384 -0.00541 -0.00010 0.01491 8 R8 0.00580 -0.00386 0.00007 0.01944 9 R9 -0.38902 0.53024 0.00042 0.02236 10 R10 0.00389 -0.00242 0.00009 0.02318 11 R11 0.00695 -0.00308 -0.00001 0.02616 12 R12 0.30408 0.05502 -0.00049 0.02832 13 R13 0.24067 0.10524 -0.00001 0.02961 14 R14 0.04822 -0.09374 -0.00031 0.03071 15 R15 0.00129 -0.00266 -0.00002 0.03471 16 R16 0.00547 -0.00499 0.00015 0.03546 17 R17 -0.23191 0.20763 0.00009 0.03798 18 R18 -0.00040 0.00367 0.00016 0.04685 19 R19 0.04858 -0.10295 0.00008 0.04874 20 R20 -0.00040 0.00352 -0.00003 0.05227 21 R21 0.00124 -0.00407 0.00026 0.05551 22 R22 0.01054 0.00201 -0.00016 0.06502 23 R23 -0.00116 0.00015 -0.00001 0.06852 24 R24 -0.00075 0.00229 0.00010 0.06946 25 R25 -0.17191 0.03444 -0.00001 0.07050 26 R26 -0.00346 0.00149 -0.00004 0.07403 27 R27 -0.00075 0.00185 -0.00019 0.07887 28 A1 0.03603 -0.02585 0.00025 0.08593 29 A2 0.02639 0.04246 0.00001 0.09402 30 A3 -0.10530 -0.00412 0.00004 0.09853 31 A4 -0.00005 -0.08565 -0.00018 0.10431 32 A5 0.02118 0.01964 -0.00005 0.10658 33 A6 0.04068 -0.00765 0.00008 0.11857 34 A7 0.07438 -0.02570 -0.00024 0.14362 35 A8 0.02317 0.03572 0.00001 0.15421 36 A9 0.01971 0.01342 0.00013 0.15734 37 A10 0.00893 0.00030 -0.00021 0.16717 38 A11 -0.09857 0.00638 -0.00027 0.18726 39 A12 0.02163 -0.08441 -0.00093 0.19169 40 A13 0.08400 -0.03282 0.00028 0.19369 41 A14 -0.04768 -0.00158 0.00041 0.22371 42 A15 0.04610 -0.01211 -0.00044 0.23651 43 A16 0.00009 0.01333 -0.00011 0.25255 44 A17 -0.04884 -0.00286 0.00006 0.27836 45 A18 0.04796 -0.00764 0.00064 0.29095 46 A19 0.00044 0.01053 0.00030 0.29744 47 A20 -0.08153 0.03934 0.00221 0.32104 48 A21 -0.05057 0.01811 -0.00007 0.32854 49 A22 0.02747 -0.05547 -0.00045 0.34221 50 A23 0.02807 -0.00353 -0.00063 0.35312 51 A24 0.02851 -0.06791 -0.00009 0.35828 52 A25 0.04950 0.01558 -0.00012 0.35838 53 A26 -0.11818 0.03188 0.00013 0.35889 54 A27 0.03360 0.00467 -0.00006 0.35908 55 A28 0.04202 0.00843 0.00010 0.36037 56 A29 -0.01471 -0.00216 -0.00030 0.36065 57 A30 -0.02270 -0.01574 0.00012 0.37065 58 A31 0.04303 0.01983 0.00013 0.37107 59 A32 -0.02240 -0.01486 0.00000 0.42049 60 A33 -0.01603 -0.00317 -0.00075 0.54378 61 A34 0.01312 -0.05396 0.00001 0.56926 62 A35 0.05885 -0.01836 -0.00001 1.01104 63 A36 0.01387 -0.06659 -0.00007 1.02551 64 A37 0.05027 0.01009 0.000001000.00000 65 A38 -0.12128 0.03225 0.000001000.00000 66 A39 0.03492 0.01577 0.000001000.00000 67 A40 0.00214 -0.00276 0.000001000.00000 68 A41 -0.00072 -0.02268 0.000001000.00000 69 A42 0.03194 0.02753 0.000001000.00000 70 A43 0.00440 0.00049 0.000001000.00000 71 A44 -0.03877 -0.00608 0.000001000.00000 72 A45 0.00158 0.00107 0.000001000.00000 73 A46 -0.07170 0.05753 0.000001000.00000 74 A47 0.03344 0.02630 0.000001000.00000 75 A48 0.00250 -0.00338 0.000001000.00000 76 A49 -0.00014 -0.01469 0.000001000.00000 77 A50 -0.04114 -0.00319 0.000001000.00000 78 A51 0.00187 -0.00614 0.000001000.00000 79 A52 0.00411 -0.00141 0.000001000.00000 80 A53 -0.07670 0.05447 0.000001000.00000 81 D1 -0.13973 0.02088 0.000001000.00000 82 D2 -0.07341 0.03639 0.000001000.00000 83 D3 0.13862 -0.02141 0.000001000.00000 84 D4 0.06958 -0.01599 0.000001000.00000 85 D5 -0.00306 -0.00241 0.000001000.00000 86 D6 -0.15702 0.12439 0.000001000.00000 87 D7 -0.05096 0.09297 0.000001000.00000 88 D8 0.15337 -0.12666 0.000001000.00000 89 D9 -0.00059 0.00013 0.000001000.00000 90 D10 0.10547 -0.03129 0.000001000.00000 91 D11 0.04522 -0.10242 0.000001000.00000 92 D12 -0.10874 0.02438 0.000001000.00000 93 D13 -0.00268 -0.00704 0.000001000.00000 94 D14 0.02346 -0.11761 0.000001000.00000 95 D15 0.10055 -0.12358 0.000001000.00000 96 D16 -0.08079 0.01074 0.000001000.00000 97 D17 -0.00371 0.00477 0.000001000.00000 98 D18 -0.00322 -0.00286 0.000001000.00000 99 D19 0.07387 -0.00883 0.000001000.00000 100 D20 0.10731 0.00341 0.000001000.00000 101 D21 0.04321 0.00741 0.000001000.00000 102 D22 -0.01195 0.01224 0.000001000.00000 103 D23 0.06734 -0.00469 0.000001000.00000 104 D24 0.00324 -0.00069 0.000001000.00000 105 D25 -0.05192 0.00414 0.000001000.00000 106 D26 0.00734 -0.01437 0.000001000.00000 107 D27 -0.05675 -0.01037 0.000001000.00000 108 D28 -0.11192 -0.00554 0.000001000.00000 109 D29 0.08301 -0.01099 0.000001000.00000 110 D30 0.00907 -0.02889 0.000001000.00000 111 D31 -0.02337 0.11459 0.000001000.00000 112 D32 -0.09730 0.09669 0.000001000.00000 113 D33 0.03532 -0.00182 0.000001000.00000 114 D34 -0.03862 -0.01973 0.000001000.00000 115 D35 -0.05538 0.01228 0.000001000.00000 116 D36 0.00645 0.01546 0.000001000.00000 117 D37 0.05503 0.00290 0.000001000.00000 118 D38 -0.09098 0.00713 0.000001000.00000 119 D39 -0.02914 0.01031 0.000001000.00000 120 D40 0.01944 -0.00225 0.000001000.00000 121 D41 0.00044 0.01420 0.000001000.00000 122 D42 0.06227 0.01738 0.000001000.00000 123 D43 0.11085 0.00483 0.000001000.00000 124 D44 -0.03538 -0.00918 0.000001000.00000 125 D45 0.04938 0.01088 0.000001000.00000 126 D46 0.01389 0.00025 0.000001000.00000 127 D47 -0.07394 0.00705 0.000001000.00000 128 D48 0.07701 0.02084 0.000001000.00000 129 D49 -0.04865 -0.02865 0.000001000.00000 130 D50 0.04171 -0.01917 0.000001000.00000 131 D51 0.05913 -0.06381 0.000001000.00000 132 D52 -0.01790 0.01547 0.000001000.00000 133 D53 -0.00047 -0.02918 0.000001000.00000 134 D54 0.06836 -0.12555 0.000001000.00000 135 D55 0.08578 -0.17020 0.000001000.00000 136 D56 -0.00990 0.01412 0.000001000.00000 137 D57 -0.01577 0.02769 0.000001000.00000 138 D58 -0.03496 0.02541 0.000001000.00000 139 D59 -0.03101 0.11275 0.000001000.00000 140 D60 -0.03688 0.12632 0.000001000.00000 141 D61 -0.05607 0.12404 0.000001000.00000 142 D62 0.04630 -0.02507 0.000001000.00000 143 D63 0.04043 -0.01150 0.000001000.00000 144 D64 0.02124 -0.01378 0.000001000.00000 145 D65 0.00074 -0.01844 0.000001000.00000 146 D66 0.01851 -0.01102 0.000001000.00000 147 D67 -0.01765 0.02394 0.000001000.00000 148 D68 0.00012 0.03136 0.000001000.00000 149 D69 -0.06864 0.05014 0.000001000.00000 150 D70 0.01790 -0.00211 0.000001000.00000 151 D71 -0.06809 0.15340 0.000001000.00000 152 D72 -0.08568 0.04436 0.000001000.00000 153 D73 0.00086 -0.00788 0.000001000.00000 154 D74 -0.08513 0.14762 0.000001000.00000 155 D75 0.06539 -0.03430 0.000001000.00000 156 D76 0.03881 -0.02020 0.000001000.00000 157 D77 0.04488 -0.03205 0.000001000.00000 158 D78 0.05714 -0.12945 0.000001000.00000 159 D79 0.03056 -0.11535 0.000001000.00000 160 D80 0.03663 -0.12720 0.000001000.00000 161 D81 -0.01976 0.01837 0.000001000.00000 162 D82 -0.04633 0.03247 0.000001000.00000 163 D83 -0.04027 0.02062 0.000001000.00000 164 D84 -0.09056 0.05712 0.000001000.00000 165 D85 -0.08786 0.02915 0.000001000.00000 166 D86 -0.10444 0.02742 0.000001000.00000 167 D87 -0.00171 -0.00219 0.000001000.00000 168 D88 0.00154 -0.01607 0.000001000.00000 169 D89 0.01886 -0.00880 0.000001000.00000 170 D90 -0.00458 0.01111 0.000001000.00000 171 D91 -0.00133 -0.00277 0.000001000.00000 172 D92 0.01598 0.00450 0.000001000.00000 173 D93 -0.02069 0.00885 0.000001000.00000 174 D94 -0.01743 -0.00503 0.000001000.00000 175 D95 -0.00012 0.00223 0.000001000.00000 176 D96 0.04379 -0.04951 0.000001000.00000 177 D97 0.05771 -0.01954 0.000001000.00000 178 D98 0.04031 -0.02949 0.000001000.00000 RFO step: Lambda0=2.004733653D-06 Lambda=-7.96646823D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.03452725 RMS(Int)= 0.00375871 Iteration 2 RMS(Cart)= 0.00340449 RMS(Int)= 0.00046679 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00046677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63947 -0.00037 0.00000 -0.00269 -0.00233 2.63714 R2 2.63631 -0.00030 0.00000 0.00015 0.00083 2.63715 R3 2.00939 0.00006 0.00000 0.00050 0.00050 2.00989 R4 2.59722 -0.00120 0.00000 -0.01829 -0.01879 2.57843 R5 2.80033 0.00008 0.00000 -0.00248 -0.00239 2.79793 R6 4.25842 0.00034 0.00000 0.01152 0.01135 4.26977 R7 2.00916 -0.00005 0.00000 0.00000 0.00000 2.00916 R8 2.79811 0.00024 0.00000 0.00421 0.00403 2.80214 R9 4.29315 0.00022 0.00000 -0.01964 -0.02015 4.27300 R10 2.25117 -0.00008 0.00000 -0.00042 0.00043 2.25160 R11 2.25087 -0.00001 0.00000 -0.00048 -0.00021 2.25066 R12 4.98485 0.00013 0.00000 0.25651 0.25612 5.24097 R13 5.23458 -0.00058 0.00000 -0.10125 -0.10099 5.13359 R14 2.58380 0.00167 0.00000 0.03242 0.03260 2.61640 R15 2.02928 0.00011 0.00000 0.00171 0.00171 2.03099 R16 2.86910 -0.00024 0.00000 -0.00335 -0.00324 2.86586 R17 2.63965 0.00074 0.00000 0.00982 0.01039 2.65004 R18 2.02789 0.00003 0.00000 0.00091 0.00091 2.02880 R19 2.59082 -0.00071 0.00000 -0.01099 -0.01062 2.58019 R20 2.02793 0.00008 0.00000 0.00013 0.00013 2.02806 R21 2.02969 -0.00004 0.00000 -0.00049 -0.00049 2.02920 R22 2.87091 0.00042 0.00000 0.00580 0.00555 2.87646 R23 2.03904 -0.00005 0.00000 -0.00197 -0.00237 2.03667 R24 2.05015 -0.00002 0.00000 -0.00083 -0.00083 2.04931 R25 2.94575 0.00010 0.00000 -0.00317 -0.00387 2.94189 R26 2.03901 -0.00012 0.00000 0.00005 0.00021 2.03923 R27 2.05014 -0.00010 0.00000 -0.00100 -0.00100 2.04914 A1 1.92353 -0.00043 0.00000 -0.00898 -0.00942 1.91411 A2 2.20916 0.00008 0.00000 -0.00046 -0.00032 2.20884 A3 2.08580 0.00004 0.00000 0.00207 0.00224 2.08804 A4 1.59176 -0.00023 0.00000 -0.01538 -0.01519 1.57657 A5 1.88604 -0.00014 0.00000 -0.00076 -0.00097 1.88507 A6 1.87232 0.00028 0.00000 0.00593 0.00537 1.87770 A7 1.67589 0.00003 0.00000 0.01019 0.01033 1.68622 A8 2.21171 -0.00009 0.00000 -0.00676 -0.00689 2.20482 A9 1.88374 0.00011 0.00000 0.00195 0.00209 1.88583 A10 1.87491 0.00010 0.00000 0.00223 0.00149 1.87639 A11 2.09264 -0.00004 0.00000 -0.00459 -0.00476 2.08789 A12 1.56225 0.00014 0.00000 0.02664 0.02724 1.58948 A13 1.69249 -0.00023 0.00000 -0.01223 -0.01228 1.68021 A14 1.86247 0.00012 0.00000 -0.00144 -0.00231 1.86015 A15 2.13123 -0.00011 0.00000 -0.00038 0.00108 2.13231 A16 2.28925 -0.00001 0.00000 0.00217 0.00146 2.29071 A17 1.86012 0.00033 0.00000 0.00344 0.00307 1.86319 A18 2.13608 -0.00030 0.00000 -0.00177 -0.00127 2.13480 A19 2.28697 -0.00002 0.00000 -0.00168 -0.00181 2.28516 A20 1.15454 0.00003 0.00000 -0.06732 -0.06734 1.08720 A21 1.08615 0.00011 0.00000 0.02601 0.02599 1.11214 A22 1.64541 -0.00023 0.00000 -0.00997 -0.00972 1.63570 A23 1.71890 0.00002 0.00000 -0.00713 -0.00713 1.71178 A24 1.71128 0.00012 0.00000 0.02384 0.02356 1.73485 A25 2.09392 0.00018 0.00000 0.00846 0.00840 2.10232 A26 2.09023 -0.00012 0.00000 -0.00721 -0.00726 2.08297 A27 2.02436 -0.00002 0.00000 -0.00380 -0.00366 2.02071 A28 2.07653 -0.00005 0.00000 -0.00462 -0.00489 2.07165 A29 2.09546 0.00019 0.00000 -0.00231 -0.00353 2.09194 A30 2.08364 -0.00014 0.00000 -0.01010 -0.01132 2.07231 A31 2.07800 -0.00026 0.00000 -0.00192 -0.00232 2.07568 A32 2.08206 0.00026 0.00000 0.01406 0.01244 2.09449 A33 2.09465 0.00002 0.00000 0.00817 0.00656 2.10121 A34 1.64123 0.00005 0.00000 0.00308 0.00319 1.64442 A35 1.71171 0.00016 0.00000 0.01111 0.01125 1.72296 A36 1.73177 -0.00028 0.00000 -0.01086 -0.01107 1.72070 A37 2.09529 -0.00032 0.00000 -0.01009 -0.01015 2.08514 A38 2.08482 0.00030 0.00000 0.00461 0.00475 2.08956 A39 2.02474 0.00004 0.00000 0.00395 0.00387 2.02861 A40 1.94049 0.00002 0.00000 -0.00679 -0.00578 1.93471 A41 1.85159 0.00009 0.00000 0.00033 -0.00002 1.85157 A42 1.96459 -0.00016 0.00000 -0.00111 -0.00106 1.96353 A43 1.85455 -0.00004 0.00000 0.00619 0.00662 1.86117 A44 1.95101 0.00004 0.00000 -0.00001 -0.00167 1.94934 A45 1.89481 0.00007 0.00000 0.00214 0.00272 1.89754 A46 2.18545 -0.00013 0.00000 -0.03526 -0.03558 2.14987 A47 1.96524 0.00028 0.00000 0.00388 0.00393 1.96918 A48 1.95133 -0.00006 0.00000 0.00599 0.00643 1.95776 A49 1.84805 -0.00016 0.00000 -0.00001 -0.00028 1.84777 A50 1.94578 -0.00023 0.00000 -0.00923 -0.01013 1.93565 A51 1.89281 0.00008 0.00000 0.00236 0.00278 1.89560 A52 1.85340 0.00009 0.00000 -0.00297 -0.00267 1.85073 A53 2.12952 0.00017 0.00000 0.01788 0.01749 2.14701 D1 -0.11701 -0.00001 0.00000 -0.05500 -0.05454 -0.17155 D2 3.04549 -0.00009 0.00000 -0.07052 -0.06983 2.97566 D3 0.12846 0.00007 0.00000 0.03598 0.03574 0.16420 D4 -3.01906 -0.00008 0.00000 0.03394 0.03351 -2.98555 D5 0.00208 0.00005 0.00000 -0.00773 -0.00773 -0.00565 D6 2.68134 0.00001 0.00000 -0.02993 -0.02972 2.65162 D7 -1.79354 -0.00017 0.00000 -0.04200 -0.04209 -1.83563 D8 -2.65973 0.00011 0.00000 -0.01015 -0.01040 -2.67013 D9 0.01953 0.00006 0.00000 -0.03235 -0.03239 -0.01285 D10 1.82784 -0.00011 0.00000 -0.04442 -0.04476 1.78308 D11 1.83394 0.00002 0.00000 -0.02368 -0.02381 1.81013 D12 -1.76998 -0.00003 0.00000 -0.04588 -0.04580 -1.81578 D13 0.03832 -0.00021 0.00000 -0.05795 -0.05817 -0.01985 D14 -2.79145 -0.00007 0.00000 -0.00255 -0.00264 -2.79408 D15 0.35678 0.00009 0.00000 -0.00026 -0.00015 0.35663 D16 -0.08985 -0.00011 0.00000 -0.00107 -0.00093 -0.09078 D17 3.05838 0.00006 0.00000 0.00122 0.00156 3.05994 D18 1.83692 0.00018 0.00000 0.00909 0.00866 1.84559 D19 -1.29803 0.00034 0.00000 0.01138 0.01115 -1.28688 D20 1.21086 -0.00033 0.00000 0.03603 0.03604 1.24691 D21 -0.90334 -0.00005 0.00000 0.04386 0.04382 -0.85952 D22 -2.96539 -0.00006 0.00000 0.03954 0.03967 -2.92572 D23 -1.04238 -0.00040 0.00000 0.04130 0.04123 -1.00115 D24 3.12660 -0.00012 0.00000 0.04913 0.04901 -3.10757 D25 1.06455 -0.00013 0.00000 0.04481 0.04486 1.10941 D26 -2.98070 -0.00033 0.00000 0.03693 0.03706 -2.94364 D27 1.18828 -0.00004 0.00000 0.04475 0.04484 1.23312 D28 -0.87377 -0.00005 0.00000 0.04044 0.04069 -0.83308 D29 0.05758 -0.00001 0.00000 0.05433 0.05438 0.11196 D30 -3.10754 0.00007 0.00000 0.07175 0.07158 -3.03595 D31 2.77407 -0.00008 0.00000 0.03307 0.03329 2.80736 D32 -0.39104 0.00001 0.00000 0.05049 0.05049 -0.34055 D33 -1.87789 -0.00006 0.00000 0.05623 0.05706 -1.82083 D34 1.24018 0.00003 0.00000 0.07365 0.07427 1.31444 D35 0.97640 -0.00009 0.00000 0.04987 0.05001 1.02642 D36 3.09134 0.00005 0.00000 0.05509 0.05533 -3.13651 D37 -1.13342 0.00006 0.00000 0.05525 0.05554 -1.07788 D38 -1.26827 -0.00007 0.00000 0.04608 0.04597 -1.22230 D39 0.84666 0.00006 0.00000 0.05131 0.05129 0.89795 D40 2.90509 0.00008 0.00000 0.05147 0.05150 2.95659 D41 2.91917 -0.00004 0.00000 0.04783 0.04793 2.96710 D42 -1.24908 0.00010 0.00000 0.05306 0.05325 -1.19583 D43 0.80935 0.00011 0.00000 0.05322 0.05346 0.86281 D44 1.45802 -0.00001 0.00000 -0.04502 -0.04532 1.41271 D45 -1.65697 -0.00011 0.00000 -0.06471 -0.06476 -1.72173 D46 -1.40790 0.00000 0.00000 -0.01692 -0.01715 -1.42506 D47 1.72616 -0.00018 0.00000 -0.01950 -0.01996 1.70620 D48 0.88608 0.00011 0.00000 0.04220 0.04098 0.92706 D49 -0.96565 -0.00010 0.00000 0.03851 0.03881 -0.92684 D50 -1.17502 0.00018 0.00000 0.00047 0.00085 -1.17417 D51 1.71508 0.00015 0.00000 -0.07727 -0.07712 1.63796 D52 -2.96142 0.00026 0.00000 0.01315 0.01350 -2.94792 D53 -0.07132 0.00022 0.00000 -0.06458 -0.06447 -0.13579 D54 0.60173 0.00016 0.00000 0.02093 0.02111 0.62284 D55 -2.79136 0.00013 0.00000 -0.05680 -0.05686 -2.84822 D56 -1.03937 -0.00013 0.00000 -0.00225 -0.00122 -1.04059 D57 -3.04830 -0.00013 0.00000 -0.00636 -0.00614 -3.05444 D58 1.16496 -0.00019 0.00000 -0.00856 -0.00885 1.15611 D59 -2.77856 0.00010 0.00000 -0.00318 -0.00212 -2.78068 D60 1.49570 0.00009 0.00000 -0.00730 -0.00704 1.48865 D61 -0.57422 0.00004 0.00000 -0.00949 -0.00975 -0.58397 D62 0.76837 -0.00004 0.00000 0.00138 0.00225 0.77062 D63 -1.24056 -0.00005 0.00000 -0.00274 -0.00267 -1.24323 D64 2.97271 -0.00010 0.00000 -0.00493 -0.00538 2.96733 D65 0.01229 -0.00019 0.00000 -0.02073 -0.02075 -0.00846 D66 2.89995 -0.00009 0.00000 0.06931 0.06939 2.96935 D67 -2.87953 -0.00021 0.00000 0.05533 0.05520 -2.82432 D68 0.00813 -0.00010 0.00000 0.14537 0.14535 0.15348 D69 1.18112 -0.00006 0.00000 0.00022 -0.00012 1.18099 D70 2.95682 0.00011 0.00000 0.01317 0.01295 2.96977 D71 -0.61596 0.00017 0.00000 0.01012 0.00994 -0.60603 D72 -1.70467 -0.00020 0.00000 -0.09134 -0.09149 -1.79616 D73 0.07103 -0.00004 0.00000 -0.07839 -0.07842 -0.00739 D74 2.78143 0.00003 0.00000 -0.08144 -0.08143 2.70000 D75 -1.17469 0.00020 0.00000 0.00530 0.00566 -1.16903 D76 1.03189 0.00006 0.00000 0.00083 0.00039 1.03227 D77 3.04287 0.00004 0.00000 0.00031 0.00028 3.04315 D78 0.57056 0.00017 0.00000 0.00361 0.00396 0.57452 D79 2.77713 0.00004 0.00000 -0.00086 -0.00131 2.77582 D80 -1.49507 0.00002 0.00000 -0.00137 -0.00142 -1.49648 D81 -2.98532 0.00015 0.00000 -0.00271 -0.00235 -2.98767 D82 -0.77875 0.00002 0.00000 -0.00718 -0.00762 -0.78637 D83 1.23224 0.00000 0.00000 -0.00770 -0.00772 1.22451 D84 0.43550 -0.00004 0.00000 -0.03888 -0.03802 0.39748 D85 2.44259 0.00005 0.00000 -0.03841 -0.03724 2.40534 D86 -1.77632 0.00013 0.00000 -0.03206 -0.03081 -1.80713 D87 0.00409 0.00010 0.00000 0.00252 0.00253 0.00662 D88 -2.20546 0.00014 0.00000 -0.00116 -0.00103 -2.20649 D89 2.04325 0.00012 0.00000 0.00628 0.00628 2.04954 D90 2.20275 0.00003 0.00000 -0.00748 -0.00738 2.19538 D91 -0.00680 0.00007 0.00000 -0.01116 -0.01094 -0.01773 D92 -2.04127 0.00004 0.00000 -0.00373 -0.00363 -2.04489 D93 -2.04032 0.00004 0.00000 0.00140 0.00144 -2.03888 D94 2.03331 0.00008 0.00000 -0.00228 -0.00212 2.03119 D95 -0.00116 0.00006 0.00000 0.00516 0.00520 0.00403 D96 -0.36353 -0.00009 0.00000 -0.03226 -0.03277 -0.39630 D97 1.85361 0.00005 0.00000 -0.02967 -0.03052 1.82310 D98 -2.37123 0.00008 0.00000 -0.03358 -0.03415 -2.40538 Item Value Threshold Converged? Maximum Force 0.001673 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.222634 0.001800 NO RMS Displacement 0.035965 0.001200 NO Predicted change in Energy=-2.550649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.900267 0.026243 0.452187 2 6 0 0.304578 0.702228 -1.073468 3 1 0 -0.024338 1.343376 -1.855746 4 6 0 0.336382 -0.661595 -1.099678 5 1 0 0.031602 -1.283315 -1.906503 6 6 0 1.421314 -1.113336 -0.195444 7 6 0 1.354981 1.166668 -0.139051 8 8 0 1.866652 -2.197940 0.016614 9 8 0 1.727961 2.264745 0.132233 10 6 0 -1.375021 -1.406645 0.176609 11 6 0 -2.338369 -0.758951 -0.577981 12 6 0 -2.371920 0.642949 -0.567345 13 6 0 -1.461811 1.319610 0.192979 14 1 0 -1.206004 -2.461065 0.055270 15 1 0 -2.833473 -1.281053 -1.374779 16 1 0 -2.999466 1.170050 -1.260248 17 1 0 -1.373198 2.384572 0.087802 18 6 0 -0.960330 -0.821711 1.512944 19 1 0 0.005817 -1.194434 1.811614 20 1 0 -1.674782 -1.194261 2.238751 21 6 0 -1.004500 0.734417 1.521655 22 1 0 -0.059781 1.144632 1.843700 23 1 0 -1.736118 1.055733 2.254682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308853 0.000000 3 H 3.281082 1.063586 0.000000 4 C 2.308060 1.364445 2.172940 0.000000 5 H 3.281808 2.170448 2.627777 1.063200 0.000000 6 C 1.395514 2.305276 3.298780 1.482830 2.210863 7 C 1.395517 1.480603 2.209250 2.302801 3.298126 8 O 2.266682 3.469774 4.429729 2.438891 2.811108 9 O 2.267807 2.433350 2.805625 3.466635 4.429764 10 C 3.585614 2.971716 3.676606 2.261174 2.516576 11 C 4.432134 3.060347 3.377455 2.726892 2.767073 12 C 4.435239 2.724576 2.767981 3.052886 3.358683 13 C 3.611586 2.259465 2.502833 2.971470 3.662421 14 H 3.999146 3.682707 4.418382 2.636466 2.601407 15 H 5.239763 3.724454 3.874300 3.241510 2.913999 16 H 5.314895 3.342223 3.039087 3.809014 3.952723 17 H 4.050933 2.644572 2.584742 3.689431 4.405010 18 C 3.166582 3.257593 4.112391 2.921111 3.590213 19 H 2.631926 3.465586 4.459924 2.978054 3.719268 20 H 4.178805 4.299457 5.092001 3.933652 4.483615 21 C 3.175365 2.906783 3.569088 3.258558 4.110598 22 H 2.651205 2.972937 3.704951 3.476043 4.468478 23 H 4.187139 3.919948 4.461900 4.300721 5.090328 6 7 8 9 10 6 C 0.000000 7 C 2.281665 0.000000 8 O 1.191496 3.406850 0.000000 9 O 3.407760 1.191000 4.466336 0.000000 10 C 2.836185 3.764903 3.340687 4.807242 0.000000 11 C 3.795674 4.188257 4.484020 5.116853 1.384541 12 C 4.196602 3.787810 5.135869 4.464152 2.397522 13 C 3.792428 2.840414 4.845919 3.327404 2.727685 14 H 2.963450 4.444868 3.084144 5.563035 1.074752 15 H 4.418391 5.006147 4.986766 5.970800 2.132993 16 H 5.088315 4.496476 6.054159 5.048359 3.367898 17 H 4.486076 2.996283 5.612585 3.103791 3.792258 18 C 2.945481 3.470361 3.482073 4.319662 1.516546 19 H 2.457334 3.346661 2.773401 4.213314 2.150579 20 H 3.939246 4.517454 4.299653 5.289688 2.094610 21 C 3.499599 2.917522 4.371199 3.426184 2.555501 22 H 3.383809 2.435844 4.268744 2.716578 3.319347 23 H 4.547236 3.911158 5.345586 4.238673 3.242235 11 12 13 14 15 11 C 0.000000 12 C 1.402342 0.000000 13 C 2.383935 1.365379 0.000000 14 H 2.140199 3.373709 3.791821 0.000000 15 H 1.073595 2.136999 3.332082 2.467007 0.000000 16 H 2.150252 1.073203 2.120995 4.258180 2.459386 17 H 3.355079 2.111851 1.073806 4.848630 4.208129 18 C 2.504975 2.909540 2.564965 2.207409 3.472551 19 H 3.375651 3.832630 3.330815 2.481453 4.268744 20 H 2.926400 3.425714 3.248089 2.567515 3.795747 21 C 2.901349 2.498425 1.522158 3.521647 3.974493 22 H 3.831466 3.377990 2.172829 4.184897 4.892436 23 H 3.417567 2.922066 2.096543 4.181663 4.453959 16 17 18 19 20 16 H 0.000000 17 H 2.436606 0.000000 18 C 3.976907 3.532951 0.000000 19 H 4.904982 4.205056 1.077759 0.000000 20 H 4.425805 4.186357 1.084449 1.734030 0.000000 21 C 3.450891 2.216954 1.556779 2.196652 2.164094 22 H 4.275148 2.519067 2.187896 2.340205 2.869619 23 H 3.736823 2.567663 2.162595 2.879913 2.250887 21 22 23 21 C 0.000000 22 H 1.079112 0.000000 23 H 1.084361 1.728270 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.940435 -0.033995 0.431874 2 6 0 -0.376998 -0.679813 -1.139553 3 1 0 -0.066201 -1.302845 -1.943576 4 6 0 -0.401531 0.684385 -1.131086 5 1 0 -0.108144 1.324549 -1.927646 6 6 0 -1.467032 1.118956 -0.195863 7 6 0 -1.412625 -1.162060 -0.197692 8 8 0 -1.902217 2.200209 0.051457 9 8 0 -1.786775 -2.264634 0.052951 10 6 0 1.337306 1.388246 0.131425 11 6 0 2.282890 0.754666 -0.656864 12 6 0 2.308666 -0.647216 -0.681881 13 6 0 1.408893 -1.337978 0.078065 14 1 0 1.172075 2.446246 0.039626 15 1 0 2.766184 1.294000 -1.449424 16 1 0 2.920332 -1.160037 -1.399267 17 1 0 1.312308 -2.399490 -0.052023 18 6 0 0.943994 0.772146 1.460198 19 1 0 -0.014352 1.142296 1.785970 20 1 0 1.673805 1.122640 2.181697 21 6 0 0.979476 -0.783920 1.429207 22 1 0 0.038537 -1.197149 1.758385 23 1 0 1.722641 -1.127336 2.140269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2033001 0.8951719 0.6851232 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6792751984 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999479 -0.017118 -0.001573 -0.027304 Ang= -3.70 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602307801 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000660517 0.000419180 -0.001904150 2 6 -0.000090315 0.008757406 -0.000040438 3 1 0.000095572 -0.000006730 0.000299133 4 6 0.000736056 -0.009223311 0.000243824 5 1 -0.000037859 -0.000553127 0.000160275 6 6 0.000117845 -0.002333525 0.000693969 7 6 0.000260747 0.002631079 0.000321687 8 8 -0.001685011 0.000523565 0.000461915 9 8 -0.000303029 0.000124432 0.001037072 10 6 -0.010406789 0.005843702 -0.008100469 11 6 0.013939257 -0.001829204 0.001518966 12 6 -0.007884794 -0.007006153 0.004410225 13 6 0.003071046 0.002364104 0.003124133 14 1 -0.000689250 0.000733841 -0.001317183 15 1 -0.003108958 -0.001316533 0.002988872 16 1 0.003542753 -0.000927854 -0.003356009 17 1 0.000659092 0.000357475 0.001178539 18 6 -0.000775891 -0.000554821 -0.001951533 19 1 0.000951964 0.000270037 0.001267224 20 1 0.000287406 -0.000113549 0.000381778 21 6 0.001403486 0.000367177 0.000183880 22 1 -0.000118114 0.001514885 -0.001452312 23 1 -0.000625730 -0.000042076 -0.000149398 ------------------------------------------------------------------- Cartesian Forces: Max 0.013939257 RMS 0.003431146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011976722 RMS 0.001418476 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 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07095 -0.00267 0.00074 0.00985 0.01434 Eigenvalues --- 0.01491 0.01776 0.01983 0.02240 0.02346 Eigenvalues --- 0.02619 0.02814 0.02968 0.03099 0.03473 Eigenvalues --- 0.03551 0.03794 0.04702 0.04864 0.05238 Eigenvalues --- 0.05567 0.06522 0.06850 0.06950 0.07031 Eigenvalues --- 0.07397 0.07902 0.08639 0.09406 0.09883 Eigenvalues --- 0.10374 0.10651 0.11815 0.14291 0.15274 Eigenvalues --- 0.15886 0.16693 0.18731 0.19102 0.19236 Eigenvalues --- 0.22432 0.23652 0.25272 0.27840 0.29090 Eigenvalues --- 0.29746 0.32749 0.32979 0.34293 0.35469 Eigenvalues --- 0.35828 0.35842 0.35891 0.35910 0.36039 Eigenvalues --- 0.36101 0.37067 0.37114 0.41982 0.54495 Eigenvalues --- 0.56828 1.01301 1.022891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D71 1 0.53184 0.50695 0.20753 -0.16790 0.15376 D74 D78 D60 D6 D80 1 0.15239 -0.12882 0.12803 0.12639 -0.12628 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05038 0.01369 -0.00110 -0.07095 2 R2 0.05168 0.00949 0.00075 -0.00267 3 R3 0.00415 -0.00466 -0.00010 0.00074 4 R4 0.03332 -0.10476 0.00111 0.00985 5 R5 0.00672 -0.00676 -0.00019 0.01434 6 R6 -0.36119 0.50695 0.00004 0.01491 7 R7 0.00424 -0.00548 -0.00371 0.01776 8 R8 0.00488 -0.00363 0.00201 0.01983 9 R9 -0.40012 0.53184 0.00109 0.02240 10 R10 0.00587 -0.00250 0.00205 0.02346 11 R11 0.00599 -0.00308 -0.00138 0.02619 12 R12 0.27072 0.02817 0.00171 0.02814 13 R13 0.25044 0.10728 0.00023 0.02968 14 R14 0.04575 -0.09155 0.00036 0.03099 15 R15 0.00120 -0.00259 0.00013 0.03473 16 R16 0.00799 -0.00620 -0.00029 0.03551 17 R17 -0.23023 0.20753 0.00118 0.03794 18 R18 -0.00056 0.00365 -0.00092 0.04702 19 R19 0.05395 -0.10425 -0.00015 0.04864 20 R20 -0.00046 0.00359 0.00049 0.05238 21 R21 0.00143 -0.00411 0.00147 0.05567 22 R22 0.00961 0.00302 -0.00179 0.06522 23 R23 -0.00082 0.00019 0.00027 0.06850 24 R24 -0.00073 0.00232 0.00000 0.06950 25 R25 -0.16827 0.03477 0.00006 0.07031 26 R26 -0.00356 0.00140 -0.00037 0.07397 27 R27 -0.00071 0.00184 -0.00056 0.07902 28 A1 0.03440 -0.02496 0.00120 0.08639 29 A2 0.02423 0.04202 0.00031 0.09406 30 A3 -0.10254 -0.00453 0.00046 0.09883 31 A4 0.00484 -0.08381 0.00067 0.10374 32 A5 0.01752 0.02021 -0.00032 0.10651 33 A6 0.03990 -0.00810 0.00025 0.11815 34 A7 0.07717 -0.02738 0.00122 0.14291 35 A8 0.01960 0.03783 0.00016 0.15274 36 A9 0.01960 0.01324 -0.00043 0.15886 37 A10 0.00920 0.00049 0.00141 0.16693 38 A11 -0.09896 0.00798 -0.00025 0.18731 39 A12 0.02343 -0.08763 0.00230 0.19102 40 A13 0.08527 -0.03161 -0.00191 0.19236 41 A14 -0.04832 -0.00091 -0.00277 0.22432 42 A15 0.04727 -0.01332 0.00207 0.23652 43 A16 0.00065 0.01412 -0.00008 0.25272 44 A17 -0.04801 -0.00285 -0.00039 0.27840 45 A18 0.04657 -0.00738 -0.00230 0.29090 46 A19 0.00086 0.01027 0.00042 0.29746 47 A20 -0.07065 0.04335 -0.00993 0.32749 48 A21 -0.05292 0.01897 -0.00849 0.32979 49 A22 0.03139 -0.05370 0.00404 0.34293 50 A23 0.03012 -0.00260 0.00698 0.35469 51 A24 0.02824 -0.07195 0.00026 0.35828 52 A25 0.04715 0.01497 0.00126 0.35842 53 A26 -0.11724 0.03322 -0.00095 0.35891 54 A27 0.03245 0.00521 0.00099 0.35910 55 A28 0.03990 0.00927 -0.00052 0.36039 56 A29 -0.01237 -0.00354 0.00392 0.36101 57 A30 -0.01761 -0.01724 -0.00079 0.37067 58 A31 0.04171 0.01902 -0.00148 0.37114 59 A32 -0.02339 -0.01521 0.00121 0.41982 60 A33 -0.01661 -0.00340 0.00502 0.54495 61 A34 0.01519 -0.05541 -0.00024 0.56828 62 A35 0.05968 -0.01936 0.00045 1.01301 63 A36 0.01665 -0.06441 -0.00107 1.02289 64 A37 0.04901 0.01086 0.000001000.00000 65 A38 -0.12124 0.03233 0.000001000.00000 66 A39 0.03305 0.01569 0.000001000.00000 67 A40 0.00375 -0.00372 0.000001000.00000 68 A41 -0.00157 -0.02202 0.000001000.00000 69 A42 0.03191 0.02691 0.000001000.00000 70 A43 0.00528 -0.00032 0.000001000.00000 71 A44 -0.04110 -0.00423 0.000001000.00000 72 A45 0.00254 0.00107 0.000001000.00000 73 A46 -0.07121 0.06240 0.000001000.00000 74 A47 0.03039 0.02751 0.000001000.00000 75 A48 0.00139 -0.00418 0.000001000.00000 76 A49 0.00106 -0.01496 0.000001000.00000 77 A50 -0.03832 -0.00319 0.000001000.00000 78 A51 0.00234 -0.00680 0.000001000.00000 79 A52 0.00372 -0.00099 0.000001000.00000 80 A53 -0.07769 0.05334 0.000001000.00000 81 D1 -0.12683 0.02694 0.000001000.00000 82 D2 -0.06114 0.04524 0.000001000.00000 83 D3 0.12958 -0.02557 0.000001000.00000 84 D4 0.06201 -0.02126 0.000001000.00000 85 D5 -0.00213 -0.00153 0.000001000.00000 86 D6 -0.15910 0.12639 0.000001000.00000 87 D7 -0.05166 0.09631 0.000001000.00000 88 D8 0.16072 -0.12566 0.000001000.00000 89 D9 0.00374 0.00226 0.000001000.00000 90 D10 0.11118 -0.02782 0.000001000.00000 91 D11 0.05046 -0.09966 0.000001000.00000 92 D12 -0.10652 0.02826 0.000001000.00000 93 D13 0.00092 -0.00182 0.000001000.00000 94 D14 0.03328 -0.11686 0.000001000.00000 95 D15 0.10860 -0.12155 0.000001000.00000 96 D16 -0.07860 0.01149 0.000001000.00000 97 D17 -0.00328 0.00680 0.000001000.00000 98 D18 -0.00085 -0.00298 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0.000001000.00000 122 D42 0.05523 0.01585 0.000001000.00000 123 D43 0.10403 0.00272 0.000001000.00000 124 D44 -0.02184 -0.00830 0.000001000.00000 125 D45 0.06199 0.01512 0.000001000.00000 126 D46 0.01248 0.00160 0.000001000.00000 127 D47 -0.07332 0.00696 0.000001000.00000 128 D48 0.06875 0.02568 0.000001000.00000 129 D49 -0.05237 -0.02599 0.000001000.00000 130 D50 0.04220 -0.01684 0.000001000.00000 131 D51 0.07243 -0.05889 0.000001000.00000 132 D52 -0.02129 0.01636 0.000001000.00000 133 D53 0.00894 -0.02568 0.000001000.00000 134 D54 0.07066 -0.12585 0.000001000.00000 135 D55 0.10089 -0.16790 0.000001000.00000 136 D56 -0.00855 0.01598 0.000001000.00000 137 D57 -0.01579 0.03051 0.000001000.00000 138 D58 -0.03563 0.02813 0.000001000.00000 139 D59 -0.03146 0.11349 0.000001000.00000 140 D60 -0.03869 0.12803 0.000001000.00000 141 D61 -0.05853 0.12565 0.000001000.00000 142 D62 0.05058 -0.02420 0.000001000.00000 143 D63 0.04334 -0.00967 0.000001000.00000 144 D64 0.02350 -0.01205 0.000001000.00000 145 D65 0.00148 -0.01931 0.000001000.00000 146 D66 0.01171 -0.01683 0.000001000.00000 147 D67 -0.02925 0.01971 0.000001000.00000 148 D68 -0.01902 0.02220 0.000001000.00000 149 D69 -0.06959 0.05168 0.000001000.00000 150 D70 0.01888 -0.00169 0.000001000.00000 151 D71 -0.07381 0.15376 0.000001000.00000 152 D72 -0.07923 0.05031 0.000001000.00000 153 D73 0.00924 -0.00307 0.000001000.00000 154 D74 -0.08345 0.15239 0.000001000.00000 155 D75 0.06575 -0.03265 0.000001000.00000 156 D76 0.03964 -0.01807 0.000001000.00000 157 D77 0.04539 -0.03010 0.000001000.00000 158 D78 0.06308 -0.12882 0.000001000.00000 159 D79 0.03696 -0.11424 0.000001000.00000 160 D80 0.04272 -0.12628 0.000001000.00000 161 D81 -0.02122 0.02041 0.000001000.00000 162 D82 -0.04733 0.03499 0.000001000.00000 163 D83 -0.04158 0.02295 0.000001000.00000 164 D84 -0.08263 0.05477 0.000001000.00000 165 D85 -0.07963 0.02662 0.000001000.00000 166 D86 -0.09622 0.02535 0.000001000.00000 167 D87 -0.00267 -0.00533 0.000001000.00000 168 D88 0.00249 -0.01890 0.000001000.00000 169 D89 0.01817 -0.01190 0.000001000.00000 170 D90 -0.00520 0.00741 0.000001000.00000 171 D91 -0.00004 -0.00616 0.000001000.00000 172 D92 0.01564 0.00084 0.000001000.00000 173 D93 -0.02130 0.00519 0.000001000.00000 174 D94 -0.01614 -0.00838 0.000001000.00000 175 D95 -0.00046 -0.00138 0.000001000.00000 176 D96 0.04933 -0.04999 0.000001000.00000 177 D97 0.06037 -0.01907 0.000001000.00000 178 D98 0.04519 -0.02943 0.000001000.00000 RFO step: Lambda0=1.702805710D-05 Lambda=-3.30273958D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.02368355 RMS(Int)= 0.00526820 Iteration 2 RMS(Cart)= 0.00481542 RMS(Int)= 0.00022973 Iteration 3 RMS(Cart)= 0.00001143 RMS(Int)= 0.00022953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63714 0.00226 0.00000 0.00445 0.00453 2.64167 R2 2.63715 0.00158 0.00000 0.00712 0.00718 2.64433 R3 2.00989 -0.00025 0.00000 -0.00086 -0.00086 2.00903 R4 2.57843 0.00747 0.00000 0.02578 0.02579 2.60422 R5 2.79793 0.00011 0.00000 -0.00252 -0.00260 2.79533 R6 4.26977 -0.00085 0.00000 0.03526 0.03526 4.30503 R7 2.00916 0.00021 0.00000 0.00070 0.00070 2.00986 R8 2.80214 -0.00070 0.00000 0.00126 0.00121 2.80335 R9 4.27300 -0.00054 0.00000 -0.00591 -0.00572 4.26728 R10 2.25160 -0.00093 0.00000 -0.00012 -0.00012 2.25148 R11 2.25066 0.00044 0.00000 -0.00003 -0.00002 2.25064 R12 5.24097 -0.00040 0.00000 0.27630 0.27611 5.51708 R13 5.13359 -0.00016 0.00000 0.00321 0.00325 5.13683 R14 2.61640 -0.01198 0.00000 -0.05064 -0.05051 2.56589 R15 2.03099 -0.00068 0.00000 -0.00202 -0.00202 2.02896 R16 2.86586 0.00171 0.00000 0.00686 0.00695 2.87280 R17 2.65004 -0.00213 0.00000 -0.00472 -0.00457 2.64547 R18 2.02880 -0.00014 0.00000 -0.00068 -0.00068 2.02812 R19 2.58019 0.00472 0.00000 0.01635 0.01637 2.59656 R20 2.02806 -0.00036 0.00000 -0.00058 -0.00058 2.02748 R21 2.02920 0.00029 0.00000 0.00076 0.00076 2.02996 R22 2.87646 -0.00308 0.00000 -0.01063 -0.01075 2.86571 R23 2.03667 0.00088 0.00000 -0.00018 -0.00022 2.03645 R24 2.04931 0.00011 0.00000 0.00019 0.00019 2.04950 R25 2.94189 0.00031 0.00000 -0.00269 -0.00294 2.93895 R26 2.03923 0.00007 0.00000 0.00075 0.00080 2.04003 R27 2.04914 0.00031 0.00000 0.00100 0.00100 2.05015 A1 1.91411 0.00278 0.00000 0.00571 0.00534 1.91945 A2 2.20884 -0.00042 0.00000 0.00343 0.00347 2.21230 A3 2.08804 -0.00006 0.00000 -0.00136 -0.00131 2.08673 A4 1.57657 0.00094 0.00000 -0.00536 -0.00534 1.57123 A5 1.88507 0.00069 0.00000 0.00041 0.00034 1.88541 A6 1.87770 -0.00115 0.00000 -0.00668 -0.00674 1.87096 A7 1.68622 -0.00032 0.00000 0.00779 0.00778 1.69400 A8 2.20482 0.00054 0.00000 0.00027 0.00036 2.20518 A9 1.88583 -0.00066 0.00000 -0.00323 -0.00334 1.88249 A10 1.87639 -0.00089 0.00000 -0.00273 -0.00298 1.87341 A11 2.08789 0.00032 0.00000 0.00107 0.00108 2.08896 A12 1.58948 -0.00049 0.00000 0.00645 0.00650 1.59599 A13 1.68021 0.00113 0.00000 -0.00019 0.00002 1.68023 A14 1.86015 -0.00083 0.00000 -0.00557 -0.00597 1.85418 A15 2.13231 0.00105 0.00000 0.00391 0.00393 2.13624 A16 2.29071 -0.00022 0.00000 0.00188 0.00153 2.29224 A17 1.86319 -0.00181 0.00000 -0.00596 -0.00620 1.85699 A18 2.13480 0.00114 0.00000 0.00242 0.00259 2.13739 A19 2.28516 0.00067 0.00000 0.00363 0.00364 2.28880 A20 1.08720 0.00016 0.00000 -0.04786 -0.04785 1.03936 A21 1.11214 0.00007 0.00000 -0.01088 -0.01080 1.10134 A22 1.63570 0.00133 0.00000 -0.00798 -0.00814 1.62756 A23 1.71178 -0.00058 0.00000 -0.00278 -0.00271 1.70907 A24 1.73485 -0.00058 0.00000 0.02057 0.02056 1.75541 A25 2.10232 -0.00083 0.00000 -0.00653 -0.00663 2.09569 A26 2.08297 0.00045 0.00000 -0.00105 -0.00093 2.08204 A27 2.02071 0.00029 0.00000 0.00359 0.00352 2.02423 A28 2.07165 0.00168 0.00000 0.00138 0.00072 2.07237 A29 2.09194 -0.00131 0.00000 0.00697 0.00547 2.09741 A30 2.07231 0.00027 0.00000 0.01764 0.01622 2.08854 A31 2.07568 0.00023 0.00000 0.00720 0.00699 2.08267 A32 2.09449 -0.00078 0.00000 -0.01107 -0.01188 2.08261 A33 2.10121 0.00032 0.00000 -0.00566 -0.00652 2.09469 A34 1.64442 -0.00067 0.00000 0.00037 0.00037 1.64479 A35 1.72296 -0.00075 0.00000 0.00426 0.00430 1.72726 A36 1.72070 0.00125 0.00000 -0.00854 -0.00865 1.71205 A37 2.08514 0.00212 0.00000 0.00763 0.00759 2.09274 A38 2.08956 -0.00160 0.00000 -0.00563 -0.00563 2.08394 A39 2.02861 -0.00043 0.00000 -0.00036 -0.00032 2.02829 A40 1.93471 0.00058 0.00000 0.00747 0.00781 1.94251 A41 1.85157 -0.00021 0.00000 -0.00650 -0.00637 1.84520 A42 1.96353 0.00064 0.00000 0.00993 0.00958 1.97311 A43 1.86117 -0.00019 0.00000 0.00193 0.00176 1.86293 A44 1.94934 -0.00049 0.00000 -0.01034 -0.01049 1.93885 A45 1.89754 -0.00039 0.00000 -0.00295 -0.00274 1.89480 A46 2.14987 -0.00023 0.00000 -0.04962 -0.04929 2.10058 A47 1.96918 -0.00105 0.00000 -0.00941 -0.00971 1.95947 A48 1.95776 -0.00052 0.00000 0.01107 0.01127 1.96903 A49 1.84777 0.00029 0.00000 -0.00104 -0.00102 1.84675 A50 1.93565 0.00154 0.00000 0.00557 0.00550 1.94115 A51 1.89560 -0.00041 0.00000 -0.00263 -0.00247 1.89313 A52 1.85073 0.00015 0.00000 -0.00410 -0.00412 1.84661 A53 2.14701 0.00066 0.00000 0.01511 0.01507 2.16208 D1 -0.17155 0.00069 0.00000 -0.04716 -0.04732 -0.21886 D2 2.97566 0.00069 0.00000 -0.08411 -0.08430 2.89136 D3 0.16420 -0.00078 0.00000 0.04061 0.04068 0.20487 D4 -2.98555 -0.00091 0.00000 0.05086 0.05096 -2.93459 D5 -0.00565 0.00006 0.00000 -0.00221 -0.00220 -0.00785 D6 2.65162 0.00054 0.00000 -0.00612 -0.00613 2.64549 D7 -1.83563 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0.00000 0.02854 0.02846 1.13788 D26 -2.94364 0.00173 0.00000 0.03396 0.03400 -2.90964 D27 1.23312 -0.00016 0.00000 0.02528 0.02534 1.25846 D28 -0.83308 0.00016 0.00000 0.02675 0.02681 -0.80627 D29 0.11196 -0.00071 0.00000 0.03499 0.03494 0.14690 D30 -3.03595 -0.00070 0.00000 0.07659 0.07654 -2.95941 D31 2.80736 -0.00017 0.00000 0.03123 0.03120 2.83856 D32 -0.34055 -0.00016 0.00000 0.07284 0.07280 -0.26775 D33 -1.82083 -0.00003 0.00000 0.03878 0.03894 -1.78188 D34 1.31444 -0.00003 0.00000 0.08039 0.08054 1.39498 D35 1.02642 0.00029 0.00000 0.03237 0.03246 1.05888 D36 -3.13651 -0.00038 0.00000 0.02360 0.02362 -3.11289 D37 -1.07788 -0.00037 0.00000 0.03173 0.03178 -1.04610 D38 -1.22230 0.00016 0.00000 0.03013 0.03017 -1.19213 D39 0.89795 -0.00052 0.00000 0.02135 0.02133 0.91929 D40 2.95659 -0.00051 0.00000 0.02948 0.02949 2.98607 D41 2.96710 -0.00020 0.00000 0.02817 0.02817 2.99528 D42 -1.19583 -0.00087 0.00000 0.01940 0.01933 -1.17649 D43 0.86281 -0.00086 0.00000 0.02753 0.02749 0.89030 D44 1.41271 0.00020 0.00000 -0.00667 -0.00646 1.40624 D45 -1.72173 0.00020 0.00000 -0.05375 -0.05374 -1.77547 D46 -1.42506 -0.00016 0.00000 -0.00065 -0.00094 -1.42599 D47 1.70620 -0.00033 0.00000 0.01229 0.01211 1.71831 D48 0.92706 -0.00019 0.00000 -0.02210 -0.02246 0.90461 D49 -0.92684 0.00093 0.00000 0.01219 0.01238 -0.91446 D50 -1.17417 -0.00100 0.00000 -0.04149 -0.04146 -1.21564 D51 1.63796 0.00124 0.00000 0.04948 0.04948 1.68744 D52 -2.94792 -0.00097 0.00000 -0.03211 -0.03216 -2.98007 D53 -0.13579 0.00126 0.00000 0.05886 0.05879 -0.07700 D54 0.62284 -0.00080 0.00000 -0.02248 -0.02254 0.60031 D55 -2.84822 0.00143 0.00000 0.06849 0.06841 -2.77981 D56 -1.04059 0.00081 0.00000 -0.02579 -0.02604 -1.06664 D57 -3.05444 0.00086 0.00000 -0.02817 -0.02844 -3.08288 D58 1.15611 0.00111 0.00000 -0.02601 -0.02637 1.12974 D59 -2.78068 -0.00052 0.00000 -0.02843 -0.02853 -2.80921 D60 1.48865 -0.00047 0.00000 -0.03082 -0.03093 1.45773 D61 -0.58397 -0.00022 0.00000 -0.02865 -0.02886 -0.61283 D62 0.77062 -0.00009 0.00000 -0.01688 -0.01691 0.75371 D63 -1.24323 -0.00004 0.00000 -0.01926 -0.01931 -1.26253 D64 2.96733 0.00021 0.00000 -0.01709 -0.01724 2.95009 D65 -0.00846 0.00061 0.00000 0.04128 0.04142 0.03297 D66 2.96935 -0.00098 0.00000 -0.02489 -0.02451 2.94484 D67 -2.82432 -0.00130 0.00000 -0.04667 -0.04702 -2.87135 D68 0.15348 -0.00289 0.00000 -0.11284 -0.11295 0.04053 D69 1.18099 0.00041 0.00000 -0.02895 -0.02892 1.15208 D70 2.96977 -0.00044 0.00000 -0.02223 -0.02212 2.94765 D71 -0.60603 -0.00033 0.00000 -0.01806 -0.01794 -0.62397 D72 -1.79616 0.00211 0.00000 0.03800 0.03798 -1.75819 D73 -0.00739 0.00126 0.00000 0.04472 0.04477 0.03739 D74 2.70000 0.00138 0.00000 0.04889 0.04895 2.74895 D75 -1.16903 -0.00102 0.00000 -0.02953 -0.02935 -1.19839 D76 1.03227 -0.00021 0.00000 -0.02056 -0.02060 1.01167 D77 3.04315 -0.00012 0.00000 -0.02046 -0.02040 3.02275 D78 0.57452 -0.00146 0.00000 -0.03569 -0.03550 0.53902 D79 2.77582 -0.00065 0.00000 -0.02672 -0.02675 2.74907 D80 -1.49648 -0.00056 0.00000 -0.02662 -0.02655 -1.52303 D81 -2.98767 -0.00072 0.00000 -0.02967 -0.02948 -3.01716 D82 -0.78637 0.00009 0.00000 -0.02070 -0.02073 -0.80710 D83 1.22451 0.00018 0.00000 -0.02059 -0.02053 1.20398 D84 0.39748 0.00001 0.00000 0.02046 0.02005 0.41753 D85 2.40534 -0.00006 0.00000 0.01764 0.01746 2.42281 D86 -1.80713 -0.00091 0.00000 0.00949 0.00943 -1.79770 D87 0.00662 -0.00031 0.00000 0.04427 0.04427 0.05089 D88 -2.20649 -0.00004 0.00000 0.03233 0.03240 -2.17409 D89 2.04954 -0.00084 0.00000 0.03571 0.03576 2.08529 D90 2.19538 0.00058 0.00000 0.05383 0.05385 2.24923 D91 -0.01773 0.00085 0.00000 0.04190 0.04198 0.02424 D92 -2.04489 0.00005 0.00000 0.04528 0.04534 -1.99956 D93 -2.03888 -0.00018 0.00000 0.04828 0.04823 -1.99065 D94 2.03119 0.00010 0.00000 0.03635 0.03635 2.06755 D95 0.00403 -0.00070 0.00000 0.03973 0.03971 0.04375 D96 -0.39630 0.00008 0.00000 -0.00589 -0.00576 -0.40206 D97 1.82310 -0.00050 0.00000 -0.00528 -0.00537 1.81772 D98 -2.40538 -0.00009 0.00000 -0.00788 -0.00785 -2.41323 Item Value Threshold Converged? Maximum Force 0.011977 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.164296 0.001800 NO RMS Displacement 0.025948 0.001200 NO Predicted change in Energy=-1.622449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.879728 0.000805 0.466131 2 6 0 0.314761 0.715703 -1.068365 3 1 0 -0.009068 1.371635 -1.839818 4 6 0 0.334539 -0.661578 -1.111260 5 1 0 0.020854 -1.271498 -1.924145 6 6 0 1.424330 -1.128902 -0.219827 7 6 0 1.365401 1.159464 -0.126378 8 8 0 1.911363 -2.205917 -0.070328 9 8 0 1.767189 2.247738 0.143213 10 6 0 -1.369091 -1.399446 0.174212 11 6 0 -2.310577 -0.778149 -0.581592 12 6 0 -2.380958 0.619731 -0.554023 13 6 0 -1.475571 1.324407 0.202081 14 1 0 -1.195861 -2.452793 0.059130 15 1 0 -2.834482 -1.321417 -1.344624 16 1 0 -2.989737 1.129540 -1.275545 17 1 0 -1.402592 2.390687 0.094193 18 6 0 -0.982578 -0.803958 1.518488 19 1 0 -0.029963 -1.179990 1.853807 20 1 0 -1.725285 -1.162088 2.223028 21 6 0 -1.003829 0.751110 1.524378 22 1 0 -0.053136 1.153678 1.839851 23 1 0 -1.724993 1.082156 2.264190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.305402 0.000000 3 H 3.280872 1.063132 0.000000 4 C 2.305324 1.378092 2.186966 0.000000 5 H 3.284446 2.183508 2.644646 1.063571 0.000000 6 C 1.397913 2.313812 3.306309 1.483471 2.212414 7 C 1.399318 1.479225 2.206820 2.312761 3.308980 8 O 2.271213 3.475786 4.429225 2.440265 2.807811 9 O 2.272807 2.434050 2.802688 3.477112 4.439445 10 C 3.549752 2.975434 3.685765 2.258150 2.520202 11 C 4.388980 3.059565 3.391408 2.700144 2.735217 12 C 4.424616 2.746025 2.800801 3.053882 3.350027 13 C 3.616583 2.278122 2.514401 2.990903 3.674077 14 H 3.955381 3.686813 4.431786 2.630662 2.609450 15 H 5.220237 3.760839 3.934553 3.245388 2.913980 16 H 5.293314 3.336749 3.043255 3.779671 3.905038 17 H 4.077193 2.665785 2.592446 3.713094 4.417181 18 C 3.154028 3.268680 4.118148 2.944596 3.616240 19 H 2.639477 3.500225 4.489330 3.032034 3.779401 20 H 4.175539 4.303621 5.086440 3.951058 4.501113 21 C 3.161921 2.908994 3.562641 3.276202 4.127133 22 H 2.636700 2.963932 3.686382 3.486331 4.478238 23 H 4.170893 3.924386 4.457699 4.321567 5.111733 6 7 8 9 10 6 C 0.000000 7 C 2.291031 0.000000 8 O 1.191434 3.409840 0.000000 9 O 3.413363 1.190989 4.461102 0.000000 10 C 2.834018 3.757102 3.386971 4.810318 0.000000 11 C 3.768744 4.180237 4.486056 5.129280 1.357809 12 C 4.201145 3.809120 5.161615 4.510395 2.373032 13 C 3.821800 2.864649 4.899869 3.372165 2.726075 14 H 2.948882 4.432028 3.119703 5.557133 1.073682 15 H 4.409049 5.027714 4.992917 6.010649 2.111948 16 H 5.069427 4.504299 6.049679 5.088378 3.335275 17 H 4.525219 3.037490 5.669051 3.173381 3.791126 18 C 2.986727 3.474711 3.586742 4.331911 1.520223 19 H 2.533286 3.367672 2.919515 4.231454 2.159273 20 H 3.986066 4.523456 4.424282 5.305650 2.093050 21 C 3.531664 2.916333 4.448083 3.438903 2.565395 22 H 3.411063 2.424529 4.335311 2.718296 3.320321 23 H 4.580104 3.907855 5.429962 4.248819 3.263897 11 12 13 14 15 11 C 0.000000 12 C 1.399922 0.000000 13 C 2.394184 1.374040 0.000000 14 H 2.111291 3.349749 3.790239 0.000000 15 H 1.073236 2.144479 3.352509 2.436312 0.000000 16 H 2.140585 1.072898 2.124630 4.222850 2.456841 17 H 3.364913 2.124540 1.074207 4.848017 4.230865 18 C 2.484871 2.877093 2.550668 2.212210 3.448873 19 H 3.360631 3.816257 3.330162 2.490022 4.256206 20 H 2.890652 3.364045 3.213913 2.574620 3.739498 21 C 2.912272 2.496697 1.516469 3.528289 3.984699 22 H 3.832934 3.381492 2.175950 4.181318 4.899272 23 H 3.449944 2.930265 2.091218 4.199778 4.475675 16 17 18 19 20 16 H 0.000000 17 H 2.446570 0.000000 18 C 3.946356 3.522895 0.000000 19 H 4.887436 4.210710 1.077642 0.000000 20 H 4.369258 4.154308 1.084549 1.735155 0.000000 21 C 3.453492 2.211934 1.555224 2.187712 2.160772 22 H 4.281344 2.529534 2.190771 2.333825 2.881957 23 H 3.759195 2.554424 2.159787 2.856369 2.244621 21 22 23 21 C 0.000000 22 H 1.079538 0.000000 23 H 1.084892 1.726350 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.908392 -0.047630 0.471664 2 6 0 -0.388137 -0.665345 -1.147636 3 1 0 -0.085324 -1.274678 -1.964501 4 6 0 -0.414991 0.712017 -1.111753 5 1 0 -0.128889 1.368770 -1.897885 6 6 0 -1.478938 1.121731 -0.162629 7 6 0 -1.407588 -1.167869 -0.200906 8 8 0 -1.965677 2.185669 0.062393 9 8 0 -1.796373 -2.272004 0.018605 10 6 0 1.324075 1.386086 0.161245 11 6 0 2.244585 0.814101 -0.656765 12 6 0 2.321634 -0.582661 -0.710645 13 6 0 1.442772 -1.334307 0.031390 14 1 0 1.142991 2.443211 0.111376 15 1 0 2.742611 1.402736 -1.403300 16 1 0 2.910178 -1.047244 -1.478037 17 1 0 1.370994 -2.393194 -0.134519 18 6 0 0.981382 0.713263 1.480695 19 1 0 0.037908 1.064089 1.865521 20 1 0 1.743796 1.035370 2.181565 21 6 0 1.009320 -0.839497 1.397757 22 1 0 0.070423 -1.264878 1.718576 23 1 0 1.754169 -1.207573 2.095405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021299 0.8880214 0.6812118 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.4835102178 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.012385 -0.004601 -0.004674 Ang= -1.61 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602114716 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002815737 0.000602357 -0.000743180 2 6 -0.000865841 -0.004677256 -0.000107089 3 1 -0.000531284 -0.000467120 -0.000378226 4 6 0.001065243 0.004872956 0.001200796 5 1 0.000245622 0.000041966 0.000198993 6 6 0.001861925 0.002159732 -0.002190946 7 6 -0.000065988 -0.001997842 -0.000484304 8 8 -0.003739871 0.000669174 0.002757073 9 8 -0.000925519 -0.000636405 0.001933184 10 6 0.005857821 -0.006165960 0.005958754 11 6 -0.007390402 0.006795640 -0.004154543 12 6 0.000725926 0.002881446 0.000911090 13 6 -0.003085223 -0.002540269 -0.002502031 14 1 0.000472934 -0.000324416 -0.000044417 15 1 -0.000710396 0.000770006 0.000026135 16 1 0.001416729 0.000214390 -0.001303851 17 1 -0.000110077 -0.000201226 0.000001267 18 6 0.001626316 -0.001755728 -0.001212252 19 1 0.001475535 -0.000499714 0.000362903 20 1 0.000465075 -0.000553745 0.000134788 21 6 0.000024239 -0.000198490 0.001950410 22 1 -0.000250020 0.001176974 -0.002391903 23 1 -0.000378481 -0.000166470 0.000077351 ------------------------------------------------------------------- Cartesian Forces: Max 0.007390402 RMS 0.002369056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010658243 RMS 0.001123807 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07109 0.00009 0.00173 0.01049 0.01448 Eigenvalues --- 0.01494 0.01753 0.01993 0.02225 0.02347 Eigenvalues --- 0.02608 0.02894 0.02965 0.03140 0.03466 Eigenvalues --- 0.03579 0.03807 0.04716 0.04854 0.05257 Eigenvalues --- 0.05556 0.06503 0.06850 0.06936 0.07043 Eigenvalues --- 0.07401 0.07889 0.08647 0.09417 0.09888 Eigenvalues --- 0.10322 0.10649 0.11875 0.14398 0.15483 Eigenvalues --- 0.15799 0.16597 0.18368 0.18885 0.19369 Eigenvalues --- 0.22484 0.23645 0.25333 0.27934 0.29034 Eigenvalues --- 0.29793 0.33001 0.33691 0.34461 0.35776 Eigenvalues --- 0.35828 0.35861 0.35897 0.35938 0.36040 Eigenvalues --- 0.36458 0.37070 0.37149 0.41866 0.54571 Eigenvalues --- 0.56794 1.01290 1.023301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D74 1 0.53030 0.50984 0.20693 -0.16246 0.15672 D71 D78 D60 D80 D6 1 0.15374 -0.12916 0.12661 -0.12632 0.12556 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04944 0.01358 0.00070 -0.07109 2 R2 0.05130 0.00953 -0.00101 0.00009 3 R3 0.00450 -0.00465 -0.00166 0.00173 4 R4 0.03151 -0.10464 -0.00076 0.01049 5 R5 0.00793 -0.00706 0.00064 0.01448 6 R6 -0.37300 0.50984 0.00096 0.01494 7 R7 0.00439 -0.00549 -0.00150 0.01753 8 R8 0.00410 -0.00309 0.00116 0.01993 9 R9 -0.40622 0.53030 0.00051 0.02225 10 R10 0.00686 -0.00254 0.00055 0.02347 11 R11 0.00612 -0.00318 -0.00066 0.02608 12 R12 0.23079 0.05169 -0.00095 0.02894 13 R13 0.24949 0.10694 0.00001 0.02965 14 R14 0.05475 -0.09120 0.00043 0.03140 15 R15 0.00155 -0.00257 -0.00006 0.03466 16 R16 0.00864 -0.00650 -0.00137 0.03579 17 R17 -0.22745 0.20693 0.00106 0.03807 18 R18 -0.00050 0.00359 -0.00008 0.04716 19 R19 0.05361 -0.10408 0.00023 0.04854 20 R20 -0.00041 0.00363 -0.00037 0.05257 21 R21 0.00141 -0.00412 0.00126 0.05556 22 R22 0.01087 0.00308 0.00093 0.06503 23 R23 -0.00069 0.00006 -0.00049 0.06850 24 R24 -0.00080 0.00231 0.00002 0.06936 25 R25 -0.16653 0.03547 0.00006 0.07043 26 R26 -0.00372 0.00152 0.00017 0.07401 27 R27 -0.00088 0.00193 0.00042 0.07889 28 A1 0.03085 -0.02480 0.00038 0.08647 29 A2 0.02295 0.04143 -0.00112 0.09417 30 A3 -0.10057 -0.00490 -0.00051 0.09888 31 A4 0.00752 -0.08406 0.00105 0.10322 32 A5 0.01571 0.02030 0.00092 0.10649 33 A6 0.04020 -0.00781 -0.00122 0.11875 34 A7 0.07886 -0.02682 -0.00055 0.14398 35 A8 0.01770 0.03756 0.00046 0.15483 36 A9 0.01970 0.01317 0.00055 0.15799 37 A10 0.00943 0.00082 0.00191 0.16597 38 A11 -0.09908 0.00841 -0.00091 0.18368 39 A12 0.02577 -0.08738 -0.00055 0.18885 40 A13 0.08587 -0.03113 -0.00252 0.19369 41 A14 -0.04792 -0.00096 0.00170 0.22484 42 A15 0.04774 -0.01317 0.00012 0.23645 43 A16 0.00251 0.01467 0.00016 0.25333 44 A17 -0.04723 -0.00271 -0.00134 0.27934 45 A18 0.04601 -0.00743 -0.00043 0.29034 46 A19 0.00138 0.01013 -0.00222 0.29793 47 A20 -0.06236 0.03890 -0.00172 0.33001 48 A21 -0.05006 0.01784 0.00700 0.33691 49 A22 0.03575 -0.05531 -0.00344 0.34461 50 A23 0.03109 -0.00206 0.00364 0.35776 51 A24 0.02659 -0.07047 0.00026 0.35828 52 A25 0.04709 0.01517 0.00154 0.35861 53 A26 -0.11755 0.03362 0.00065 0.35897 54 A27 0.03061 0.00585 -0.00231 0.35938 55 A28 0.03865 0.00919 0.00024 0.36040 56 A29 -0.01401 -0.00119 -0.00849 0.36458 57 A30 -0.01966 -0.01544 0.00069 0.37070 58 A31 0.04029 0.01947 0.00294 0.37149 59 A32 -0.02060 -0.01556 -0.00173 0.41866 60 A33 -0.01503 -0.00409 -0.00314 0.54571 61 A34 0.01464 -0.05449 -0.00057 0.56794 62 A35 0.05981 -0.01873 0.00013 1.01290 63 A36 0.02061 -0.06575 -0.00059 1.02330 64 A37 0.04715 0.01034 0.000001000.00000 65 A38 -0.11993 0.03203 0.000001000.00000 66 A39 0.03218 0.01578 0.000001000.00000 67 A40 0.00461 -0.00454 0.000001000.00000 68 A41 -0.00131 -0.02190 0.000001000.00000 69 A42 0.02985 0.02732 0.000001000.00000 70 A43 0.00501 -0.00015 0.000001000.00000 71 A44 -0.04131 -0.00383 0.000001000.00000 72 A45 0.00415 0.00081 0.000001000.00000 73 A46 -0.06529 0.05789 0.000001000.00000 74 A47 0.03164 0.02638 0.000001000.00000 75 A48 -0.00125 -0.00249 0.000001000.00000 76 A49 0.00175 -0.01516 0.000001000.00000 77 A50 -0.03857 -0.00343 0.000001000.00000 78 A51 0.00270 -0.00642 0.000001000.00000 79 A52 0.00458 -0.00163 0.000001000.00000 80 A53 -0.08063 0.05575 0.000001000.00000 81 D1 -0.11711 0.02336 0.000001000.00000 82 D2 -0.04852 0.03971 0.000001000.00000 83 D3 0.12099 -0.02226 0.000001000.00000 84 D4 0.05365 -0.01753 0.000001000.00000 85 D5 -0.00169 -0.00124 0.000001000.00000 86 D6 -0.16151 0.12556 0.000001000.00000 87 D7 -0.05367 0.09615 0.000001000.00000 88 D8 0.16501 -0.12545 0.000001000.00000 89 D9 0.00519 0.00135 0.000001000.00000 90 D10 0.11303 -0.02806 0.000001000.00000 91 D11 0.05363 -0.10017 0.000001000.00000 92 D12 -0.10620 0.02663 0.000001000.00000 93 D13 0.00165 -0.00278 0.000001000.00000 94 D14 0.04271 -0.11833 0.000001000.00000 95 D15 0.11822 -0.12366 0.000001000.00000 96 D16 -0.07367 0.00943 0.000001000.00000 97 D17 0.00184 0.00411 0.000001000.00000 98 D18 0.00497 -0.00442 0.000001000.00000 99 D19 0.08048 -0.00974 0.000001000.00000 100 D20 0.09388 0.00412 0.000001000.00000 101 D21 0.03113 0.00939 0.000001000.00000 102 D22 -0.02240 0.01439 0.000001000.00000 103 D23 0.05618 -0.00510 0.000001000.00000 104 D24 -0.00657 0.00018 0.000001000.00000 105 D25 -0.06011 0.00517 0.000001000.00000 106 D26 -0.00100 -0.01477 0.000001000.00000 107 D27 -0.06375 -0.00950 0.000001000.00000 108 D28 -0.11729 -0.00450 0.000001000.00000 109 D29 0.06375 -0.01185 0.000001000.00000 110 D30 -0.01438 -0.02949 0.000001000.00000 111 D31 -0.04801 0.11449 0.000001000.00000 112 D32 -0.12613 0.09684 0.000001000.00000 113 D33 0.01584 -0.00387 0.000001000.00000 114 D34 -0.06229 -0.02152 0.000001000.00000 115 D35 -0.06373 0.01129 0.000001000.00000 116 D36 -0.00398 0.01560 0.000001000.00000 117 D37 0.04399 0.00288 0.000001000.00000 118 D38 -0.09651 0.00715 0.000001000.00000 119 D39 -0.03676 0.01146 0.000001000.00000 120 D40 0.01121 -0.00126 0.000001000.00000 121 D41 -0.00802 0.01392 0.000001000.00000 122 D42 0.05173 0.01823 0.000001000.00000 123 D43 0.09970 0.00551 0.000001000.00000 124 D44 -0.01523 -0.01126 0.000001000.00000 125 D45 0.07185 0.00913 0.000001000.00000 126 D46 0.00947 0.00145 0.000001000.00000 127 D47 -0.07627 0.00750 0.000001000.00000 128 D48 0.07072 0.02443 0.000001000.00000 129 D49 -0.05368 -0.02423 0.000001000.00000 130 D50 0.04734 -0.01720 0.000001000.00000 131 D51 0.06819 -0.05437 0.000001000.00000 132 D52 -0.01855 0.01587 0.000001000.00000 133 D53 0.00230 -0.02131 0.000001000.00000 134 D54 0.07609 -0.12529 0.000001000.00000 135 D55 0.09694 -0.16246 0.000001000.00000 136 D56 -0.00520 0.01362 0.000001000.00000 137 D57 -0.01268 0.02847 0.000001000.00000 138 D58 -0.03341 0.02635 0.000001000.00000 139 D59 -0.02974 0.11176 0.000001000.00000 140 D60 -0.03722 0.12661 0.000001000.00000 141 D61 -0.05795 0.12449 0.000001000.00000 142 D62 0.05510 -0.02570 0.000001000.00000 143 D63 0.04762 -0.01085 0.000001000.00000 144 D64 0.02689 -0.01297 0.000001000.00000 145 D65 -0.00483 -0.01620 0.000001000.00000 146 D66 0.01584 -0.01767 0.000001000.00000 147 D67 -0.02632 0.01881 0.000001000.00000 148 D68 -0.00565 0.01735 0.000001000.00000 149 D69 -0.06606 0.05119 0.000001000.00000 150 D70 0.02272 -0.00170 0.000001000.00000 151 D71 -0.07555 0.15374 0.000001000.00000 152 D72 -0.08620 0.05417 0.000001000.00000 153 D73 0.00258 0.00128 0.000001000.00000 154 D74 -0.09569 0.15672 0.000001000.00000 155 D75 0.06954 -0.03379 0.000001000.00000 156 D76 0.04221 -0.01865 0.000001000.00000 157 D77 0.04811 -0.03095 0.000001000.00000 158 D78 0.07031 -0.12916 0.000001000.00000 159 D79 0.04298 -0.11402 0.000001000.00000 160 D80 0.04888 -0.12632 0.000001000.00000 161 D81 -0.01902 0.01918 0.000001000.00000 162 D82 -0.04635 0.03432 0.000001000.00000 163 D83 -0.04045 0.02202 0.000001000.00000 164 D84 -0.08338 0.05577 0.000001000.00000 165 D85 -0.07973 0.02731 0.000001000.00000 166 D86 -0.09436 0.02610 0.000001000.00000 167 D87 -0.00918 -0.00005 0.000001000.00000 168 D88 -0.00152 -0.01510 0.000001000.00000 169 D89 0.01294 -0.00739 0.000001000.00000 170 D90 -0.01284 0.01222 0.000001000.00000 171 D91 -0.00518 -0.00283 0.000001000.00000 172 D92 0.00928 0.00488 0.000001000.00000 173 D93 -0.02796 0.01033 0.000001000.00000 174 D94 -0.02030 -0.00472 0.000001000.00000 175 D95 -0.00583 0.00299 0.000001000.00000 176 D96 0.05023 -0.05011 0.000001000.00000 177 D97 0.06026 -0.01927 0.000001000.00000 178 D98 0.04603 -0.02968 0.000001000.00000 RFO step: Lambda0=6.942466805D-06 Lambda=-2.26676273D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.02266618 RMS(Int)= 0.00598559 Iteration 2 RMS(Cart)= 0.00531993 RMS(Int)= 0.00014845 Iteration 3 RMS(Cart)= 0.00001482 RMS(Int)= 0.00014797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64167 -0.00068 0.00000 -0.00153 -0.00146 2.64021 R2 2.64433 -0.00112 0.00000 -0.00465 -0.00449 2.63984 R3 2.00903 0.00015 0.00000 0.00016 0.00016 2.00918 R4 2.60422 -0.00442 0.00000 -0.00370 -0.00375 2.60046 R5 2.79533 0.00052 0.00000 0.00292 0.00289 2.79822 R6 4.30503 0.00074 0.00000 -0.02256 -0.02262 4.28240 R7 2.00986 -0.00025 0.00000 -0.00042 -0.00042 2.00944 R8 2.80335 -0.00023 0.00000 -0.00266 -0.00275 2.80060 R9 4.26728 0.00086 0.00000 0.01366 0.01382 4.28111 R10 2.25148 -0.00061 0.00000 -0.00027 -0.00016 2.25133 R11 2.25064 0.00011 0.00000 0.00016 0.00014 2.25079 R12 5.51708 -0.00177 0.00000 -0.28487 -0.28518 5.23190 R13 5.13683 -0.00116 0.00000 0.01745 0.01761 5.15445 R14 2.56589 0.01066 0.00000 0.00731 0.00733 2.57322 R15 2.02896 0.00040 0.00000 0.00016 0.00016 2.02912 R16 2.87280 -0.00043 0.00000 -0.00182 -0.00167 2.87114 R17 2.64547 -0.00150 0.00000 -0.00239 -0.00236 2.64311 R18 2.02812 -0.00006 0.00000 0.00001 0.00001 2.02813 R19 2.59656 -0.00347 0.00000 -0.00298 -0.00296 2.59360 R20 2.02748 0.00017 0.00000 0.00018 0.00018 2.02767 R21 2.02996 -0.00021 0.00000 -0.00017 -0.00017 2.02979 R22 2.86571 0.00174 0.00000 0.00214 0.00206 2.86777 R23 2.03645 0.00050 0.00000 0.00119 0.00103 2.03748 R24 2.04950 -0.00005 0.00000 0.00029 0.00029 2.04979 R25 2.93895 0.00104 0.00000 0.00310 0.00298 2.94193 R26 2.04003 -0.00068 0.00000 -0.00033 -0.00018 2.03985 R27 2.05015 0.00025 0.00000 -0.00012 -0.00012 2.05003 A1 1.91945 -0.00195 0.00000 0.00360 0.00309 1.92254 A2 2.21230 0.00025 0.00000 -0.00111 -0.00102 2.21128 A3 2.08673 0.00015 0.00000 -0.00022 -0.00012 2.08662 A4 1.57123 -0.00086 0.00000 0.00629 0.00627 1.57750 A5 1.88541 -0.00046 0.00000 0.00023 0.00008 1.88548 A6 1.87096 0.00055 0.00000 0.00250 0.00241 1.87337 A7 1.69400 0.00057 0.00000 -0.00774 -0.00768 1.68633 A8 2.20518 -0.00032 0.00000 0.00368 0.00372 2.20890 A9 1.88249 0.00042 0.00000 0.00156 0.00141 1.88391 A10 1.87341 0.00048 0.00000 0.00015 -0.00018 1.87323 A11 2.08896 -0.00008 0.00000 0.00186 0.00182 2.09078 A12 1.59599 -0.00014 0.00000 -0.01485 -0.01468 1.58131 A13 1.68023 -0.00043 0.00000 0.00155 0.00182 1.68206 A14 1.85418 0.00090 0.00000 0.00499 0.00442 1.85860 A15 2.13624 -0.00036 0.00000 -0.00275 -0.00233 2.13391 A16 2.29224 -0.00052 0.00000 -0.00121 -0.00156 2.29068 A17 1.85699 0.00120 0.00000 0.00232 0.00204 1.85903 A18 2.13739 -0.00109 0.00000 -0.00125 -0.00104 2.13635 A19 2.28880 -0.00011 0.00000 -0.00105 -0.00102 2.28778 A20 1.03936 0.00111 0.00000 0.05234 0.05233 1.09168 A21 1.10134 0.00006 0.00000 0.00610 0.00621 1.10755 A22 1.62756 -0.00088 0.00000 0.00843 0.00833 1.63589 A23 1.70907 0.00028 0.00000 0.00365 0.00375 1.71282 A24 1.75541 0.00012 0.00000 -0.02454 -0.02455 1.73086 A25 2.09569 0.00087 0.00000 -0.00036 -0.00038 2.09530 A26 2.08204 -0.00034 0.00000 0.00597 0.00590 2.08795 A27 2.02423 -0.00030 0.00000 -0.00044 -0.00043 2.02379 A28 2.07237 -0.00085 0.00000 0.00323 0.00313 2.07550 A29 2.09741 0.00127 0.00000 -0.00181 -0.00177 2.09563 A30 2.08854 -0.00058 0.00000 -0.00313 -0.00310 2.08544 A31 2.08267 0.00018 0.00000 -0.00261 -0.00271 2.07996 A32 2.08261 0.00015 0.00000 0.00055 0.00059 2.08320 A33 2.09469 -0.00039 0.00000 0.00123 0.00128 2.09597 A34 1.64479 0.00070 0.00000 -0.00183 -0.00187 1.64292 A35 1.72726 0.00017 0.00000 -0.00887 -0.00880 1.71846 A36 1.71205 -0.00092 0.00000 0.00942 0.00938 1.72143 A37 2.09274 -0.00147 0.00000 0.00227 0.00228 2.09501 A38 2.08394 0.00154 0.00000 -0.00007 -0.00012 2.08382 A39 2.02829 -0.00005 0.00000 -0.00160 -0.00156 2.02673 A40 1.94251 0.00072 0.00000 -0.00286 -0.00243 1.94008 A41 1.84520 0.00034 0.00000 0.00492 0.00499 1.85019 A42 1.97311 -0.00139 0.00000 -0.00398 -0.00427 1.96884 A43 1.86293 -0.00057 0.00000 -0.00455 -0.00465 1.85828 A44 1.93885 0.00051 0.00000 0.00615 0.00588 1.94473 A45 1.89480 0.00041 0.00000 0.00022 0.00043 1.89522 A46 2.10058 -0.00114 0.00000 0.04727 0.04764 2.14823 A47 1.95947 0.00095 0.00000 0.00391 0.00379 1.96325 A48 1.96903 -0.00049 0.00000 -0.01094 -0.01079 1.95823 A49 1.84675 -0.00039 0.00000 -0.00075 -0.00078 1.84597 A50 1.94115 -0.00065 0.00000 0.00361 0.00347 1.94462 A51 1.89313 0.00022 0.00000 0.00000 0.00011 1.89324 A52 1.84661 0.00036 0.00000 0.00437 0.00440 1.85101 A53 2.16208 0.00117 0.00000 -0.01369 -0.01375 2.14832 D1 -0.21886 0.00062 0.00000 0.05522 0.05525 -0.16361 D2 2.89136 0.00110 0.00000 0.08550 0.08554 2.97690 D3 0.20487 -0.00055 0.00000 -0.04372 -0.04376 0.16111 D4 -2.93459 -0.00053 0.00000 -0.05300 -0.05304 -2.98763 D5 -0.00785 -0.00013 0.00000 0.00191 0.00192 -0.00593 D6 2.64549 -0.00006 0.00000 0.01744 0.01739 2.66288 D7 -1.84426 -0.00018 0.00000 0.01986 0.01992 -1.82434 D8 -2.67732 -0.00002 0.00000 0.00434 0.00426 -2.67306 D9 -0.02397 0.00005 0.00000 0.01987 0.01973 -0.00424 D10 1.76946 -0.00007 0.00000 0.02229 0.02226 1.79172 D11 1.79682 -0.00070 0.00000 0.01192 0.01187 1.80869 D12 -1.83302 -0.00063 0.00000 0.02745 0.02734 -1.80568 D13 -0.03959 -0.00076 0.00000 0.02987 0.02987 -0.00972 D14 -2.81675 0.00018 0.00000 0.01581 0.01586 -2.80089 D15 0.32246 0.00016 0.00000 0.02621 0.02625 0.34871 D16 -0.10738 0.00013 0.00000 0.01329 0.01342 -0.09396 D17 3.03182 0.00011 0.00000 0.02369 0.02381 3.05564 D18 1.82484 0.00083 0.00000 0.01301 0.01303 1.83787 D19 -1.31914 0.00081 0.00000 0.02341 0.02342 -1.29572 D20 1.28241 -0.00155 0.00000 -0.02860 -0.02855 1.25386 D21 -0.83267 -0.00023 0.00000 -0.02890 -0.02890 -0.86157 D22 -2.89740 0.00001 0.00000 -0.02745 -0.02746 -2.92486 D23 -0.96550 -0.00162 0.00000 -0.03053 -0.03058 -0.99608 D24 -3.08058 -0.00029 0.00000 -0.03083 -0.03093 -3.11151 D25 1.13788 -0.00005 0.00000 -0.02938 -0.02949 1.10839 D26 -2.90964 -0.00148 0.00000 -0.02847 -0.02835 -2.93799 D27 1.25846 -0.00016 0.00000 -0.02877 -0.02870 1.22977 D28 -0.80627 0.00008 0.00000 -0.02732 -0.02725 -0.83352 D29 0.14690 -0.00020 0.00000 -0.04606 -0.04597 0.10093 D30 -2.95941 -0.00075 0.00000 -0.08008 -0.08004 -3.03945 D31 2.83856 -0.00023 0.00000 -0.03113 -0.03110 2.80746 D32 -0.26775 -0.00078 0.00000 -0.06516 -0.06517 -0.33292 D33 -1.78188 -0.00065 0.00000 -0.04719 -0.04681 -1.82870 D34 1.39498 -0.00120 0.00000 -0.08122 -0.08088 1.31410 D35 1.05888 -0.00109 0.00000 -0.03367 -0.03362 1.02526 D36 -3.11289 -0.00033 0.00000 -0.03184 -0.03175 3.13855 D37 -1.04610 -0.00053 0.00000 -0.03761 -0.03741 -1.08351 D38 -1.19213 -0.00082 0.00000 -0.03145 -0.03150 -1.22363 D39 0.91929 -0.00006 0.00000 -0.02961 -0.02963 0.88966 D40 2.98607 -0.00027 0.00000 -0.03539 -0.03529 2.95078 D41 2.99528 -0.00068 0.00000 -0.03137 -0.03146 2.96382 D42 -1.17649 0.00007 0.00000 -0.02954 -0.02959 -1.20608 D43 0.89030 -0.00013 0.00000 -0.03531 -0.03525 0.85505 D44 1.40624 -0.00021 0.00000 0.01559 0.01557 1.42181 D45 -1.77547 0.00043 0.00000 0.05441 0.05431 -1.72116 D46 -1.42599 -0.00094 0.00000 0.00345 0.00313 -1.42287 D47 1.71831 -0.00092 0.00000 -0.00838 -0.00868 1.70963 D48 0.90461 0.00080 0.00000 0.01539 0.01480 0.91941 D49 -0.91446 0.00007 0.00000 -0.01035 -0.01013 -0.92459 D50 -1.21564 0.00096 0.00000 0.02213 0.02222 -1.19341 D51 1.68744 0.00013 0.00000 0.01365 0.01371 1.70115 D52 -2.98007 0.00101 0.00000 0.01286 0.01288 -2.96719 D53 -0.07700 0.00018 0.00000 0.00438 0.00438 -0.07262 D54 0.60031 0.00051 0.00000 -0.00025 -0.00027 0.60004 D55 -2.77981 -0.00032 0.00000 -0.00872 -0.00878 -2.78858 D56 -1.06664 -0.00025 0.00000 0.02501 0.02489 -1.04175 D57 -3.08288 -0.00013 0.00000 0.02904 0.02879 -3.05410 D58 1.12974 -0.00007 0.00000 0.02783 0.02746 1.15720 D59 -2.80921 0.00082 0.00000 0.02810 0.02824 -2.78097 D60 1.45773 0.00094 0.00000 0.03213 0.03214 1.48987 D61 -0.61283 0.00099 0.00000 0.03092 0.03081 -0.58202 D62 0.75371 0.00004 0.00000 0.01558 0.01568 0.76939 D63 -1.26253 0.00016 0.00000 0.01961 0.01958 -1.24295 D64 2.95009 0.00022 0.00000 0.01840 0.01825 2.96834 D65 0.03297 -0.00073 0.00000 -0.01644 -0.01646 0.01651 D66 2.94484 -0.00111 0.00000 -0.02029 -0.02033 2.92452 D67 -2.87135 -0.00016 0.00000 -0.00819 -0.00818 -2.87952 D68 0.04053 -0.00055 0.00000 -0.01204 -0.01205 0.02848 D69 1.15208 0.00003 0.00000 0.01700 0.01693 1.16900 D70 2.94765 0.00035 0.00000 0.00597 0.00594 2.95359 D71 -0.62397 0.00039 0.00000 0.00713 0.00713 -0.61684 D72 -1.75819 0.00034 0.00000 0.02097 0.02092 -1.73726 D73 0.03739 0.00066 0.00000 0.00994 0.00994 0.04732 D74 2.74895 0.00070 0.00000 0.01110 0.01113 2.76008 D75 -1.19839 0.00048 0.00000 0.01977 0.01991 -1.17847 D76 1.01167 -0.00001 0.00000 0.01892 0.01888 1.03055 D77 3.02275 -0.00006 0.00000 0.01812 0.01821 3.04096 D78 0.53902 0.00113 0.00000 0.02322 0.02329 0.56231 D79 2.74907 0.00063 0.00000 0.02237 0.02226 2.77133 D80 -1.52303 0.00058 0.00000 0.02157 0.02158 -1.50145 D81 -3.01716 0.00080 0.00000 0.02526 0.02534 -2.99182 D82 -0.80710 0.00030 0.00000 0.02440 0.02431 -0.78279 D83 1.20398 0.00025 0.00000 0.02360 0.02363 1.22761 D84 0.41753 -0.00031 0.00000 -0.01242 -0.01268 0.40484 D85 2.42281 0.00014 0.00000 -0.01063 -0.01064 2.41217 D86 -1.79770 0.00058 0.00000 -0.00972 -0.00971 -1.80741 D87 0.05089 -0.00018 0.00000 -0.03706 -0.03701 0.01388 D88 -2.17409 0.00024 0.00000 -0.02840 -0.02834 -2.20243 D89 2.08529 0.00004 0.00000 -0.03571 -0.03570 2.04960 D90 2.24923 0.00011 0.00000 -0.03906 -0.03890 2.21033 D91 0.02424 0.00053 0.00000 -0.03040 -0.03023 -0.00598 D92 -1.99956 0.00032 0.00000 -0.03771 -0.03759 -2.03714 D93 -1.99065 -0.00004 0.00000 -0.04093 -0.04092 -2.03158 D94 2.06755 0.00038 0.00000 -0.03227 -0.03225 2.03530 D95 0.04375 0.00017 0.00000 -0.03958 -0.03961 0.00414 D96 -0.40206 -0.00058 0.00000 0.00373 0.00378 -0.39828 D97 1.81772 -0.00022 0.00000 0.00316 0.00304 1.82077 D98 -2.41323 -0.00008 0.00000 0.00760 0.00761 -2.40562 Item Value Threshold Converged? Maximum Force 0.010658 0.000450 NO RMS Force 0.001124 0.000300 NO Maximum Displacement 0.180961 0.001800 NO RMS Displacement 0.025297 0.001200 NO Predicted change in Energy=-1.220788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.901596 0.033463 0.446734 2 6 0 0.307434 0.712658 -1.075577 3 1 0 -0.025224 1.355827 -1.854101 4 6 0 0.340233 -0.662786 -1.102852 5 1 0 0.032522 -1.287910 -1.906122 6 6 0 1.419772 -1.111810 -0.192171 7 6 0 1.359808 1.177814 -0.143500 8 8 0 1.863631 -2.195764 0.025433 9 8 0 1.737190 2.274813 0.126336 10 6 0 -1.383881 -1.404139 0.166069 11 6 0 -2.325419 -0.764780 -0.581542 12 6 0 -2.374296 0.632818 -0.556603 13 6 0 -1.461699 1.320694 0.203445 14 1 0 -1.222534 -2.458292 0.040762 15 1 0 -2.860792 -1.298589 -1.343296 16 1 0 -2.968288 1.151497 -1.284245 17 1 0 -1.371502 2.386168 0.101685 18 6 0 -0.966193 -0.822151 1.505928 19 1 0 -0.003066 -1.198991 1.810665 20 1 0 -1.684314 -1.192242 2.229746 21 6 0 -0.999796 0.734173 1.524668 22 1 0 -0.054391 1.145036 1.844979 23 1 0 -1.730346 1.053412 2.260357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.306532 0.000000 3 H 3.279500 1.063215 0.000000 4 C 2.307343 1.376105 2.184658 0.000000 5 H 3.282590 2.183496 2.644879 1.063349 0.000000 6 C 1.397141 2.312226 3.307455 1.482014 2.212036 7 C 1.396943 1.480753 2.208202 2.312509 3.308825 8 O 2.269005 3.477484 4.440069 2.437989 2.812128 9 O 2.270096 2.434979 2.805845 3.477337 4.441821 10 C 3.597197 2.980447 3.680278 2.265465 2.512704 11 C 4.422917 3.059217 3.377466 2.718063 2.754644 12 C 4.432738 2.732651 2.779277 3.057064 3.362019 13 C 3.609419 2.266150 2.509620 2.981201 3.672572 14 H 4.016696 3.693501 4.423976 2.640822 2.595250 15 H 5.259174 3.762240 3.917563 3.272403 2.947568 16 H 5.287916 3.311567 3.004682 3.777676 3.916925 17 H 4.045670 2.646773 2.588275 3.698251 4.416042 18 C 3.174615 3.262198 4.113247 2.921965 3.585590 19 H 2.647071 3.475803 4.467447 2.982272 3.718021 20 H 4.188106 4.303588 5.091467 3.935140 4.479072 21 C 3.173486 2.910428 3.571040 3.263592 4.113980 22 H 2.648881 2.974478 3.705196 3.480467 4.471861 23 H 4.185752 3.923916 4.464040 4.306251 5.094020 6 7 8 9 10 6 C 0.000000 7 C 2.290927 0.000000 8 O 1.191351 3.415173 0.000000 9 O 3.416345 1.191064 4.473502 0.000000 10 C 2.841524 3.780231 3.345561 4.824660 0.000000 11 C 3.781335 4.188849 4.468140 5.122988 1.361689 12 C 4.191836 3.796210 5.128320 4.479606 2.377472 13 C 3.791631 2.846347 4.843034 3.339039 2.726200 14 H 2.974736 4.463599 3.097350 5.582972 1.073766 15 H 4.436576 5.038408 4.999852 6.005869 2.114377 16 H 5.056704 4.475981 6.022197 5.039156 3.338417 17 H 4.484798 2.996713 5.609456 3.110783 3.790874 18 C 2.942834 3.482924 3.476576 4.336213 1.519341 19 H 2.458337 3.365321 2.768604 4.234710 2.157181 20 H 3.937957 4.529475 4.295808 5.305798 2.096169 21 C 3.494210 2.923583 4.362506 3.438022 2.562361 22 H 3.378830 2.440305 4.260340 2.727617 3.329350 23 H 4.541621 3.917021 5.335606 4.250843 3.247405 11 12 13 14 15 11 C 0.000000 12 C 1.398675 0.000000 13 C 2.389857 1.372472 0.000000 14 H 2.114616 3.352367 3.790040 0.000000 15 H 1.073241 2.141471 3.348211 2.438118 0.000000 16 H 2.139904 1.072994 2.124067 4.223017 2.453154 17 H 3.362325 2.124424 1.074116 4.847133 4.228876 18 C 2.491650 2.890281 2.556124 2.211194 3.454646 19 H 3.362219 3.818666 3.325593 2.491084 4.257228 20 H 2.914976 3.401568 3.235784 2.570559 3.763249 21 C 2.905212 2.496240 1.517561 3.527524 3.977518 22 H 3.833141 3.378154 2.169333 4.195680 4.900234 23 H 3.425832 2.920074 2.091529 4.185277 4.449285 16 17 18 19 20 16 H 0.000000 17 H 2.448457 0.000000 18 C 3.960901 3.525547 0.000000 19 H 4.888332 4.200784 1.078186 0.000000 20 H 4.414729 4.175106 1.084702 1.732706 0.000000 21 C 3.455302 2.211816 1.556800 2.193716 2.162585 22 H 4.275848 2.512819 2.194576 2.344839 2.875336 23 H 3.755838 2.562200 2.161210 2.873854 2.246334 21 22 23 21 C 0.000000 22 H 1.079443 0.000000 23 H 1.084829 1.729091 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.940361 -0.008196 0.430182 2 6 0 -0.391863 -0.681705 -1.141005 3 1 0 -0.088783 -1.311551 -1.942168 4 6 0 -0.395270 0.694372 -1.132803 5 1 0 -0.090030 1.333279 -1.926110 6 6 0 -1.446508 1.142644 -0.189237 7 6 0 -1.435409 -1.148232 -0.199733 8 8 0 -1.862280 2.229822 0.064720 9 8 0 -1.831135 -2.243547 0.049905 10 6 0 1.369395 1.366047 0.119052 11 6 0 2.281787 0.726282 -0.663532 12 6 0 2.300737 -0.672218 -0.674956 13 6 0 1.388651 -1.359883 0.085896 14 1 0 1.228563 2.426265 0.023766 15 1 0 2.813428 1.268022 -1.422295 16 1 0 2.868755 -1.184503 -1.427443 17 1 0 1.273297 -2.420230 -0.040924 18 6 0 0.965809 0.758782 1.451997 19 1 0 0.017341 1.148027 1.785740 20 1 0 1.706027 1.094792 2.170155 21 6 0 0.965916 -0.797872 1.430674 22 1 0 0.018338 -1.196667 1.759696 23 1 0 1.703799 -1.151377 2.143006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2013046 0.8949630 0.6838908 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.3730794524 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.012137 0.003671 0.012367 Ang= 2.03 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603239970 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001440113 0.000280862 -0.000461189 2 6 -0.000112789 -0.003297491 -0.000320674 3 1 -0.000298999 -0.000307542 -0.000238559 4 6 0.000741675 0.003490331 0.000424680 5 1 0.000148658 0.000076949 0.000060335 6 6 0.000624507 0.000909059 -0.000684681 7 6 -0.000242293 -0.001278013 -0.000099967 8 8 -0.001629381 0.000627332 0.001052596 9 8 -0.000491849 -0.000422215 0.001044245 10 6 0.003816632 -0.003844052 0.004079133 11 6 -0.004417921 0.003827363 -0.003028803 12 6 0.000286317 0.002337596 0.001026195 13 6 -0.002155801 -0.001569899 -0.001727307 14 1 0.000398296 -0.000197370 -0.000033985 15 1 -0.000583111 0.000436093 0.000143389 16 1 0.000971736 0.000139084 -0.000841704 17 1 -0.000201695 -0.000113685 0.000026618 18 6 0.000928838 -0.001079419 -0.000776373 19 1 0.000717344 -0.000224361 0.000543138 20 1 0.000166757 -0.000255487 -0.000069977 21 6 0.000044683 -0.000022523 0.001128864 22 1 -0.000058397 0.000544525 -0.001392668 23 1 -0.000093320 -0.000057138 0.000146692 ------------------------------------------------------------------- Cartesian Forces: Max 0.004417921 RMS 0.001480435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006752071 RMS 0.000706377 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 28 30 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 --- -0.07146 0.00060 0.00383 0.00863 0.01195 Eigenvalues --- 0.01444 0.01531 0.01950 0.02214 0.02307 Eigenvalues --- 0.02595 0.02898 0.02961 0.03104 0.03466 Eigenvalues --- 0.03611 0.03778 0.04702 0.04866 0.05240 Eigenvalues --- 0.05537 0.06494 0.06865 0.06946 0.07055 Eigenvalues --- 0.07415 0.07901 0.08655 0.09434 0.09859 Eigenvalues --- 0.10395 0.10666 0.11852 0.14416 0.15461 Eigenvalues --- 0.15783 0.16650 0.18723 0.19111 0.19378 Eigenvalues --- 0.22531 0.23667 0.25287 0.27868 0.29093 Eigenvalues --- 0.29775 0.32901 0.33906 0.34553 0.35814 Eigenvalues --- 0.35828 0.35874 0.35900 0.35970 0.36040 Eigenvalues --- 0.36944 0.37075 0.37432 0.42012 0.54634 Eigenvalues --- 0.56883 1.01312 1.023391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.53094 0.50976 0.20611 0.16373 -0.15598 D71 D78 D60 D54 D6 1 0.15232 -0.12855 0.12713 -0.12678 0.12645 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05051 0.01349 0.00072 -0.07146 2 R2 0.05163 0.00961 0.00009 0.00060 3 R3 0.00417 -0.00462 -0.00083 0.00383 4 R4 0.02941 -0.10543 -0.00113 0.00863 5 R5 0.00637 -0.00672 -0.00150 0.01195 6 R6 -0.36167 0.50976 0.00029 0.01444 7 R7 0.00414 -0.00555 0.00000 0.01531 8 R8 0.00501 -0.00363 0.00038 0.01950 9 R9 -0.39889 0.53094 0.00023 0.02214 10 R10 0.00574 -0.00252 0.00015 0.02307 11 R11 0.00610 -0.00313 -0.00025 0.02595 12 R12 0.27245 0.04292 -0.00041 0.02898 13 R13 0.24814 0.10814 0.00001 0.02961 14 R14 0.05157 -0.08865 0.00006 0.03104 15 R15 0.00142 -0.00248 -0.00001 0.03466 16 R16 0.00700 -0.00590 -0.00069 0.03611 17 R17 -0.22944 0.20611 0.00056 0.03778 18 R18 -0.00047 0.00348 -0.00008 0.04702 19 R19 0.05145 -0.10471 0.00003 0.04866 20 R20 -0.00041 0.00372 -0.00011 0.05240 21 R21 0.00134 -0.00414 0.00070 0.05537 22 R22 0.01067 0.00348 0.00045 0.06494 23 R23 -0.00098 0.00028 -0.00020 0.06865 24 R24 -0.00078 0.00229 0.00000 0.06946 25 R25 -0.16903 0.03610 0.00007 0.07055 26 R26 -0.00366 0.00129 0.00008 0.07415 27 R27 -0.00081 0.00204 0.00028 0.07901 28 A1 0.03354 -0.02588 -0.00015 0.08655 29 A2 0.02461 0.04209 -0.00055 0.09434 30 A3 -0.10260 -0.00486 0.00000 0.09859 31 A4 0.00427 -0.08469 0.00054 0.10395 32 A5 0.01807 0.01977 0.00050 0.10666 33 A6 0.03996 -0.00775 -0.00058 0.11852 34 A7 0.07701 -0.02596 -0.00034 0.14416 35 A8 0.02021 0.03673 0.00024 0.15461 36 A9 0.02006 0.01346 0.00031 0.15783 37 A10 0.00958 0.00056 0.00085 0.16650 38 A11 -0.09876 0.00754 -0.00043 0.18723 39 A12 0.02356 -0.08702 -0.00009 0.19111 40 A13 0.08500 -0.03233 -0.00137 0.19378 41 A14 -0.04812 -0.00081 0.00111 0.22531 42 A15 0.04729 -0.01306 -0.00006 0.23667 43 A16 0.00090 0.01388 0.00007 0.25287 44 A17 -0.04781 -0.00237 -0.00065 0.27868 45 A18 0.04668 -0.00790 -0.00014 0.29093 46 A19 0.00061 0.01031 -0.00096 0.29775 47 A20 -0.07171 0.04131 0.00072 0.32901 48 A21 -0.05226 0.01768 0.00275 0.33906 49 A22 0.03159 -0.05513 -0.00236 0.34553 50 A23 0.02956 -0.00192 0.00088 0.35814 51 A24 0.02813 -0.07008 0.00018 0.35828 52 A25 0.04839 0.01496 0.00061 0.35874 53 A26 -0.11802 0.03264 0.00027 0.35900 54 A27 0.03239 0.00510 -0.00113 0.35970 55 A28 0.03999 0.00873 0.00011 0.36040 56 A29 -0.01415 -0.00012 -0.00374 0.36944 57 A30 -0.02092 -0.01456 0.00053 0.37075 58 A31 0.04181 0.01936 0.00614 0.37432 59 A32 -0.02171 -0.01645 -0.00115 0.42012 60 A33 -0.01579 -0.00483 -0.00231 0.54634 61 A34 0.01392 -0.05351 -0.00025 0.56883 62 A35 0.05989 -0.01914 0.00001 1.01312 63 A36 0.01693 -0.06636 -0.00043 1.02339 64 A37 0.04847 0.00954 0.000001000.00000 65 A38 -0.12033 0.03289 0.000001000.00000 66 A39 0.03355 0.01547 0.000001000.00000 67 A40 0.00347 -0.00248 0.000001000.00000 68 A41 -0.00170 -0.02243 0.000001000.00000 69 A42 0.03152 0.02650 0.000001000.00000 70 A43 0.00539 -0.00070 0.000001000.00000 71 A44 -0.04064 -0.00441 0.000001000.00000 72 A45 0.00268 0.00110 0.000001000.00000 73 A46 -0.07064 0.05825 0.000001000.00000 74 A47 0.03178 0.02647 0.000001000.00000 75 A48 0.00090 -0.00362 0.000001000.00000 76 A49 0.00149 -0.01479 0.000001000.00000 77 A50 -0.03943 -0.00269 0.000001000.00000 78 A51 0.00232 -0.00660 0.000001000.00000 79 A52 0.00376 -0.00142 0.000001000.00000 80 A53 -0.07787 0.05518 0.000001000.00000 81 D1 -0.12912 0.02502 0.000001000.00000 82 D2 -0.06246 0.04022 0.000001000.00000 83 D3 0.13086 -0.02349 0.000001000.00000 84 D4 0.06323 -0.01844 0.000001000.00000 85 D5 -0.00214 -0.00217 0.000001000.00000 86 D6 -0.15941 0.12645 0.000001000.00000 87 D7 -0.05221 0.09570 0.000001000.00000 88 D8 0.15991 -0.12589 0.000001000.00000 89 D9 0.00265 0.00273 0.000001000.00000 90 D10 0.10984 -0.02802 0.000001000.00000 91 D11 0.04988 -0.10140 0.000001000.00000 92 D12 -0.10739 0.02723 0.000001000.00000 93 D13 -0.00019 -0.00353 0.000001000.00000 94 D14 0.03282 -0.11785 0.000001000.00000 95 D15 0.10833 -0.12339 0.000001000.00000 96 D16 -0.07815 0.00984 0.000001000.00000 97 D17 -0.00263 0.00430 0.000001000.00000 98 D18 -0.00035 -0.00382 0.000001000.00000 99 D19 0.07517 -0.00936 0.000001000.00000 100 D20 0.09985 0.00267 0.000001000.00000 101 D21 0.03664 0.00787 0.000001000.00000 102 D22 -0.01764 0.01318 0.000001000.00000 103 D23 0.06114 -0.00632 0.000001000.00000 104 D24 -0.00207 -0.00111 0.000001000.00000 105 D25 -0.05636 0.00420 0.000001000.00000 106 D26 0.00259 -0.01582 0.000001000.00000 107 D27 -0.06062 -0.01062 0.000001000.00000 108 D28 -0.11491 -0.00530 0.000001000.00000 109 D29 0.07353 -0.01445 0.000001000.00000 110 D30 -0.00147 -0.03152 0.000001000.00000 111 D31 -0.03613 0.11309 0.000001000.00000 112 D32 -0.11113 0.09601 0.000001000.00000 113 D33 0.02542 -0.00576 0.000001000.00000 114 D34 -0.04958 -0.02283 0.000001000.00000 115 D35 -0.06015 0.01022 0.000001000.00000 116 D36 0.00067 0.01384 0.000001000.00000 117 D37 0.04910 0.00126 0.000001000.00000 118 D38 -0.09416 0.00598 0.000001000.00000 119 D39 -0.03334 0.00960 0.000001000.00000 120 D40 0.01508 -0.00298 0.000001000.00000 121 D41 -0.00422 0.01262 0.000001000.00000 122 D42 0.05661 0.01624 0.000001000.00000 123 D43 0.10503 0.00366 0.000001000.00000 124 D44 -0.02400 -0.00774 0.000001000.00000 125 D45 0.06099 0.01163 0.000001000.00000 126 D46 0.01277 0.00090 0.000001000.00000 127 D47 -0.07338 0.00723 0.000001000.00000 128 D48 0.07017 0.02347 0.000001000.00000 129 D49 -0.05297 -0.02536 0.000001000.00000 130 D50 0.04398 -0.01842 0.000001000.00000 131 D51 0.06352 -0.04762 0.000001000.00000 132 D52 -0.01867 0.01436 0.000001000.00000 133 D53 0.00086 -0.01485 0.000001000.00000 134 D54 0.07262 -0.12678 0.000001000.00000 135 D55 0.09215 -0.15598 0.000001000.00000 136 D56 -0.00830 0.01354 0.000001000.00000 137 D57 -0.01545 0.02825 0.000001000.00000 138 D58 -0.03521 0.02641 0.000001000.00000 139 D59 -0.03182 0.11242 0.000001000.00000 140 D60 -0.03898 0.12713 0.000001000.00000 141 D61 -0.05873 0.12530 0.000001000.00000 142 D62 0.05011 -0.02511 0.000001000.00000 143 D63 0.04295 -0.01040 0.000001000.00000 144 D64 0.02320 -0.01223 0.000001000.00000 145 D65 -0.00124 -0.01608 0.000001000.00000 146 D66 0.01721 -0.02586 0.000001000.00000 147 D67 -0.02156 0.01090 0.000001000.00000 148 D68 -0.00312 0.00111 0.000001000.00000 149 D69 -0.06797 0.04983 0.000001000.00000 150 D70 0.02034 -0.00320 0.000001000.00000 151 D71 -0.07223 0.15232 0.000001000.00000 152 D72 -0.08583 0.06124 0.000001000.00000 153 D73 0.00249 0.00821 0.000001000.00000 154 D74 -0.09009 0.16373 0.000001000.00000 155 D75 0.06659 -0.03428 0.000001000.00000 156 D76 0.03981 -0.01931 0.000001000.00000 157 D77 0.04561 -0.03146 0.000001000.00000 158 D78 0.06290 -0.12855 0.000001000.00000 159 D79 0.03611 -0.11358 0.000001000.00000 160 D80 0.04191 -0.12573 0.000001000.00000 161 D81 -0.02065 0.01942 0.000001000.00000 162 D82 -0.04744 0.03438 0.000001000.00000 163 D83 -0.04164 0.02223 0.000001000.00000 164 D84 -0.08381 0.05641 0.000001000.00000 165 D85 -0.08102 0.02816 0.000001000.00000 166 D86 -0.09674 0.02665 0.000001000.00000 167 D87 -0.00400 -0.00159 0.000001000.00000 168 D88 0.00135 -0.01578 0.000001000.00000 169 D89 0.01777 -0.00854 0.000001000.00000 170 D90 -0.00712 0.01242 0.000001000.00000 171 D91 -0.00176 -0.00177 0.000001000.00000 172 D92 0.01465 0.00548 0.000001000.00000 173 D93 -0.02236 0.00970 0.000001000.00000 174 D94 -0.01700 -0.00449 0.000001000.00000 175 D95 -0.00059 0.00275 0.000001000.00000 176 D96 0.04944 -0.05091 0.000001000.00000 177 D97 0.06100 -0.02039 0.000001000.00000 178 D98 0.04501 -0.03059 0.000001000.00000 RFO step: Lambda0=7.254319877D-06 Lambda=-7.64463206D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01554235 RMS(Int)= 0.00025044 Iteration 2 RMS(Cart)= 0.00024436 RMS(Int)= 0.00007629 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64021 -0.00060 0.00000 -0.00212 -0.00213 2.63808 R2 2.63984 -0.00075 0.00000 -0.00283 -0.00288 2.63696 R3 2.00918 0.00008 0.00000 0.00042 0.00042 2.00960 R4 2.60046 -0.00300 0.00000 -0.00864 -0.00861 2.59185 R5 2.79822 0.00024 0.00000 0.00175 0.00177 2.79999 R6 4.28240 0.00073 0.00000 -0.00956 -0.00957 4.27283 R7 2.00944 -0.00013 0.00000 -0.00048 -0.00048 2.00895 R8 2.80060 -0.00004 0.00000 -0.00139 -0.00138 2.79923 R9 4.28111 0.00064 0.00000 0.00004 0.00013 4.28123 R10 2.25133 -0.00043 0.00000 -0.00032 -0.00041 2.25092 R11 2.25079 0.00006 0.00000 0.00000 0.00003 2.25081 R12 5.23190 -0.00081 0.00000 -0.12276 -0.12279 5.10911 R13 5.15445 -0.00077 0.00000 -0.02496 -0.02494 5.12951 R14 2.57322 0.00675 0.00000 0.02599 0.02596 2.59917 R15 2.02912 0.00026 0.00000 0.00090 0.00090 2.03002 R16 2.87114 -0.00037 0.00000 -0.00108 -0.00111 2.87002 R17 2.64311 -0.00050 0.00000 -0.00563 -0.00560 2.63751 R18 2.02813 -0.00003 0.00000 -0.00042 -0.00042 2.02772 R19 2.59360 -0.00236 0.00000 -0.00773 -0.00767 2.58593 R20 2.02767 0.00010 0.00000 0.00045 0.00045 2.02812 R21 2.02979 -0.00013 0.00000 -0.00028 -0.00028 2.02950 R22 2.86777 0.00119 0.00000 0.00476 0.00474 2.87251 R23 2.03748 0.00027 0.00000 0.00086 0.00087 2.03834 R24 2.04979 -0.00007 0.00000 -0.00020 -0.00020 2.04959 R25 2.94193 0.00063 0.00000 0.00755 0.00753 2.94946 R26 2.03985 -0.00045 0.00000 -0.00044 -0.00047 2.03938 R27 2.05003 0.00015 0.00000 0.00052 0.00052 2.05055 A1 1.92254 -0.00121 0.00000 -0.00125 -0.00143 1.92111 A2 2.21128 0.00014 0.00000 -0.00144 -0.00140 2.20988 A3 2.08662 0.00012 0.00000 0.00061 0.00060 2.08721 A4 1.57750 -0.00053 0.00000 0.00089 0.00086 1.57836 A5 1.88548 -0.00030 0.00000 -0.00148 -0.00151 1.88397 A6 1.87337 0.00043 0.00000 0.00246 0.00248 1.87584 A7 1.68633 0.00026 0.00000 0.00175 0.00175 1.68808 A8 2.20890 -0.00025 0.00000 -0.00029 -0.00026 2.20864 A9 1.88391 0.00030 0.00000 0.00246 0.00235 1.88625 A10 1.87323 0.00030 0.00000 -0.00056 -0.00063 1.87260 A11 2.09078 -0.00006 0.00000 0.00136 0.00140 2.09218 A12 1.58131 0.00002 0.00000 -0.00127 -0.00124 1.58007 A13 1.68206 -0.00035 0.00000 -0.00601 -0.00592 1.67613 A14 1.85860 0.00049 0.00000 0.00252 0.00241 1.86101 A15 2.13391 -0.00026 0.00000 -0.00136 -0.00142 2.13249 A16 2.29068 -0.00022 0.00000 -0.00115 -0.00101 2.28966 A17 1.85903 0.00076 0.00000 0.00329 0.00320 1.86223 A18 2.13635 -0.00069 0.00000 -0.00216 -0.00208 2.13427 A19 2.28778 -0.00008 0.00000 -0.00116 -0.00116 2.28662 A20 1.09168 0.00058 0.00000 0.01319 0.01306 1.10474 A21 1.10755 0.00005 0.00000 0.01678 0.01679 1.12435 A22 1.63589 -0.00054 0.00000 0.00549 0.00546 1.64135 A23 1.71282 0.00016 0.00000 0.00405 0.00413 1.71695 A24 1.73086 0.00010 0.00000 -0.01077 -0.01086 1.72000 A25 2.09530 0.00052 0.00000 0.00137 0.00136 2.09666 A26 2.08795 -0.00023 0.00000 0.00184 0.00187 2.08982 A27 2.02379 -0.00017 0.00000 -0.00274 -0.00275 2.02104 A28 2.07550 -0.00065 0.00000 0.00121 0.00121 2.07670 A29 2.09563 0.00084 0.00000 0.00358 0.00355 2.09918 A30 2.08544 -0.00027 0.00000 -0.00181 -0.00186 2.08358 A31 2.07996 0.00011 0.00000 -0.00406 -0.00426 2.07570 A32 2.08320 0.00011 0.00000 -0.00224 -0.00260 2.08060 A33 2.09597 -0.00028 0.00000 -0.00321 -0.00360 2.09237 A34 1.64292 0.00047 0.00000 0.00548 0.00555 1.64848 A35 1.71846 0.00019 0.00000 -0.00326 -0.00329 1.71517 A36 1.72143 -0.00065 0.00000 0.00280 0.00273 1.72416 A37 2.09501 -0.00096 0.00000 -0.00496 -0.00499 2.09003 A38 2.08382 0.00098 0.00000 0.00345 0.00342 2.08724 A39 2.02673 -0.00002 0.00000 -0.00062 -0.00057 2.02616 A40 1.94008 0.00044 0.00000 0.00290 0.00282 1.94290 A41 1.85019 0.00016 0.00000 -0.00150 -0.00136 1.84883 A42 1.96884 -0.00076 0.00000 -0.00577 -0.00598 1.96286 A43 1.85828 -0.00030 0.00000 -0.00239 -0.00248 1.85580 A44 1.94473 0.00022 0.00000 0.00605 0.00628 1.95102 A45 1.89522 0.00025 0.00000 0.00041 0.00040 1.89563 A46 2.14823 -0.00072 0.00000 0.01624 0.01619 2.16442 A47 1.96325 0.00055 0.00000 0.00124 0.00113 1.96439 A48 1.95823 -0.00018 0.00000 -0.01020 -0.01014 1.94809 A49 1.84597 -0.00024 0.00000 0.00539 0.00539 1.85136 A50 1.94462 -0.00047 0.00000 0.00332 0.00330 1.94792 A51 1.89324 0.00018 0.00000 0.00029 0.00033 1.89357 A52 1.85101 0.00017 0.00000 0.00038 0.00041 1.85141 A53 2.14832 0.00061 0.00000 0.00246 0.00230 2.15062 D1 -0.16361 0.00030 0.00000 0.03144 0.03140 -0.13221 D2 2.97690 0.00042 0.00000 0.03870 0.03867 3.01557 D3 0.16111 -0.00027 0.00000 -0.02751 -0.02751 0.13360 D4 -2.98763 -0.00019 0.00000 -0.03137 -0.03135 -3.01898 D5 -0.00593 -0.00006 0.00000 -0.00681 -0.00681 -0.01274 D6 2.66288 -0.00006 0.00000 0.00151 0.00150 2.66438 D7 -1.82434 -0.00021 0.00000 -0.00449 -0.00448 -1.82882 D8 -2.67306 0.00001 0.00000 -0.00188 -0.00190 -2.67495 D9 -0.00424 0.00001 0.00000 0.00645 0.00641 0.00217 D10 1.79172 -0.00014 0.00000 0.00045 0.00043 1.79215 D11 1.80869 -0.00034 0.00000 -0.00426 -0.00428 1.80441 D12 -1.80568 -0.00034 0.00000 0.00406 0.00403 -1.80165 D13 -0.00972 -0.00049 0.00000 -0.00194 -0.00195 -0.01167 D14 -2.80089 0.00012 0.00000 0.01727 0.01729 -2.78360 D15 0.34871 0.00003 0.00000 0.02159 0.02160 0.37031 D16 -0.09396 0.00008 0.00000 0.01215 0.01220 -0.08176 D17 3.05564 -0.00002 0.00000 0.01648 0.01651 3.07215 D18 1.83787 0.00056 0.00000 0.01513 0.01519 1.85306 D19 -1.29572 0.00047 0.00000 0.01946 0.01950 -1.27622 D20 1.25386 -0.00099 0.00000 -0.00599 -0.00602 1.24784 D21 -0.86157 -0.00014 0.00000 -0.00153 -0.00153 -0.86310 D22 -2.92486 0.00000 0.00000 -0.00076 -0.00078 -2.92564 D23 -0.99608 -0.00104 0.00000 -0.00544 -0.00551 -1.00159 D24 -3.11151 -0.00019 0.00000 -0.00098 -0.00102 -3.11253 D25 1.10839 -0.00005 0.00000 -0.00021 -0.00027 1.10811 D26 -2.93799 -0.00093 0.00000 -0.00513 -0.00517 -2.94315 D27 1.22977 -0.00007 0.00000 -0.00066 -0.00068 1.22909 D28 -0.83352 0.00006 0.00000 0.00010 0.00007 -0.83345 D29 0.10093 -0.00010 0.00000 -0.02281 -0.02282 0.07811 D30 -3.03945 -0.00023 0.00000 -0.03098 -0.03100 -3.07045 D31 2.80746 -0.00017 0.00000 -0.01571 -0.01572 2.79174 D32 -0.33292 -0.00030 0.00000 -0.02388 -0.02390 -0.35682 D33 -1.82870 -0.00036 0.00000 -0.02047 -0.02041 -1.84911 D34 1.31410 -0.00049 0.00000 -0.02864 -0.02858 1.28552 D35 1.02526 -0.00062 0.00000 -0.00717 -0.00718 1.01807 D36 3.13855 -0.00017 0.00000 -0.00398 -0.00395 3.13459 D37 -1.08351 -0.00028 0.00000 -0.00846 -0.00845 -1.09196 D38 -1.22363 -0.00044 0.00000 -0.00619 -0.00623 -1.22986 D39 0.88966 0.00001 0.00000 -0.00300 -0.00300 0.88666 D40 2.95078 -0.00010 0.00000 -0.00748 -0.00749 2.94329 D41 2.96382 -0.00036 0.00000 -0.00693 -0.00704 2.95678 D42 -1.20608 0.00009 0.00000 -0.00374 -0.00381 -1.20989 D43 0.85505 -0.00002 0.00000 -0.00822 -0.00830 0.84674 D44 1.42181 -0.00012 0.00000 -0.00030 -0.00026 1.42155 D45 -1.72116 0.00003 0.00000 0.00896 0.00900 -1.71216 D46 -1.42287 -0.00052 0.00000 -0.01442 -0.01444 -1.43730 D47 1.70963 -0.00041 0.00000 -0.01931 -0.01930 1.69034 D48 0.91941 0.00040 0.00000 0.02664 0.02668 0.94609 D49 -0.92459 -0.00004 0.00000 0.02097 0.02109 -0.90350 D50 -1.19341 0.00054 0.00000 0.01603 0.01607 -1.17735 D51 1.70115 0.00013 0.00000 0.02932 0.02941 1.73056 D52 -2.96719 0.00059 0.00000 0.00771 0.00766 -2.95953 D53 -0.07262 0.00018 0.00000 0.02100 0.02100 -0.05162 D54 0.60004 0.00029 0.00000 0.00710 0.00703 0.60707 D55 -2.78858 -0.00012 0.00000 0.02039 0.02037 -2.76821 D56 -1.04175 -0.00017 0.00000 0.01776 0.01758 -1.02417 D57 -3.05410 -0.00013 0.00000 0.01998 0.01988 -3.03422 D58 1.15720 -0.00012 0.00000 0.02366 0.02355 1.18075 D59 -2.78097 0.00046 0.00000 0.01731 0.01723 -2.76374 D60 1.48987 0.00050 0.00000 0.01953 0.01953 1.50940 D61 -0.58202 0.00052 0.00000 0.02321 0.02320 -0.55882 D62 0.76939 0.00002 0.00000 0.01581 0.01572 0.78511 D63 -1.24295 0.00006 0.00000 0.01803 0.01801 -1.22494 D64 2.96834 0.00007 0.00000 0.02170 0.02169 2.99003 D65 0.01651 -0.00037 0.00000 -0.01733 -0.01731 -0.00080 D66 2.92452 -0.00070 0.00000 -0.06318 -0.06312 2.86140 D67 -2.87952 -0.00013 0.00000 -0.03131 -0.03130 -2.91082 D68 0.02848 -0.00046 0.00000 -0.07717 -0.07711 -0.04863 D69 1.16900 -0.00011 0.00000 0.00789 0.00797 1.17697 D70 2.95359 0.00020 0.00000 0.00641 0.00648 2.96006 D71 -0.61684 0.00017 0.00000 0.00070 0.00079 -0.61605 D72 -1.73726 0.00016 0.00000 0.05395 0.05396 -1.68330 D73 0.04732 0.00047 0.00000 0.05247 0.05247 0.09979 D74 2.76008 0.00045 0.00000 0.04676 0.04678 2.80686 D75 -1.17847 0.00034 0.00000 0.01980 0.01977 -1.15870 D76 1.03055 -0.00001 0.00000 0.01696 0.01689 1.04744 D77 3.04096 -0.00004 0.00000 0.01542 0.01538 3.05634 D78 0.56231 0.00074 0.00000 0.02877 0.02882 0.59112 D79 2.77133 0.00040 0.00000 0.02594 0.02594 2.79727 D80 -1.50145 0.00037 0.00000 0.02440 0.02443 -1.47702 D81 -2.99182 0.00048 0.00000 0.02219 0.02222 -2.96959 D82 -0.78279 0.00014 0.00000 0.01936 0.01934 -0.76345 D83 1.22761 0.00011 0.00000 0.01781 0.01783 1.24544 D84 0.40484 -0.00015 0.00000 -0.02557 -0.02580 0.37905 D85 2.41217 0.00010 0.00000 -0.02723 -0.02739 2.38478 D86 -1.80741 0.00035 0.00000 -0.02488 -0.02497 -1.83238 D87 0.01388 -0.00003 0.00000 -0.03279 -0.03270 -0.01882 D88 -2.20243 0.00016 0.00000 -0.02275 -0.02263 -2.22505 D89 2.04960 0.00012 0.00000 -0.02526 -0.02520 2.02440 D90 2.21033 0.00014 0.00000 -0.02860 -0.02860 2.18172 D91 -0.00598 0.00033 0.00000 -0.01855 -0.01853 -0.02452 D92 -2.03714 0.00028 0.00000 -0.02107 -0.02110 -2.05825 D93 -2.03158 0.00006 0.00000 -0.02777 -0.02775 -2.05932 D94 2.03530 0.00025 0.00000 -0.01772 -0.01768 2.01762 D95 0.00414 0.00020 0.00000 -0.02024 -0.02025 -0.01611 D96 -0.39828 -0.00032 0.00000 -0.02222 -0.02218 -0.42046 D97 1.82077 -0.00011 0.00000 -0.02604 -0.02610 1.79466 D98 -2.40562 -0.00004 0.00000 -0.02369 -0.02370 -2.42932 Item Value Threshold Converged? Maximum Force 0.006752 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.073500 0.001800 NO RMS Displacement 0.015534 0.001200 NO Predicted change in Energy=-4.047005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.914632 0.034190 0.437041 2 6 0 0.305059 0.711017 -1.073564 3 1 0 -0.025922 1.353181 -1.853933 4 6 0 0.340998 -0.659767 -1.102001 5 1 0 0.032950 -1.284572 -1.905052 6 6 0 1.414813 -1.110430 -0.186559 7 6 0 1.357954 1.176006 -0.140502 8 8 0 1.838378 -2.198214 0.050342 9 8 0 1.723202 2.274113 0.141321 10 6 0 -1.381806 -1.405044 0.166518 11 6 0 -2.338565 -0.755382 -0.578024 12 6 0 -2.377577 0.639667 -0.560091 13 6 0 -1.462813 1.317743 0.198841 14 1 0 -1.224423 -2.460110 0.039797 15 1 0 -2.899235 -1.288176 -1.321766 16 1 0 -2.932126 1.157904 -1.318865 17 1 0 -1.369298 2.382636 0.095573 18 6 0 -0.945524 -0.827370 1.501642 19 1 0 0.027243 -1.194503 1.788719 20 1 0 -1.645420 -1.212116 2.235444 21 6 0 -1.006213 0.732058 1.525149 22 1 0 -0.070262 1.161368 1.848179 23 1 0 -1.745602 1.036719 2.258587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308841 0.000000 3 H 3.279337 1.063437 0.000000 4 C 2.307932 1.371549 2.179906 0.000000 5 H 3.281046 2.178942 2.638905 1.063093 0.000000 6 C 1.396013 2.309978 3.305333 1.481286 2.212033 7 C 1.395418 1.481691 2.209604 2.308406 3.305104 8 O 2.266931 3.475320 4.440076 2.436567 2.813872 9 O 2.267455 2.435230 2.808663 3.473325 4.439463 10 C 3.607088 2.976748 3.678104 2.265532 2.511464 11 C 4.443362 3.063435 3.379689 2.731987 2.768596 12 C 4.447914 2.732267 2.777302 3.061510 3.364856 13 C 3.620965 2.261085 2.505951 2.975982 3.665476 14 H 4.029020 3.692551 4.423099 2.644898 2.597174 15 H 5.292956 3.784955 3.939022 3.307916 2.989640 16 H 5.276079 3.277079 2.961495 3.750240 3.885998 17 H 4.051666 2.639066 2.581668 3.689921 4.406497 18 C 3.171144 3.249966 4.106136 2.908983 3.573794 19 H 2.626586 3.449761 4.445496 2.956458 3.694873 20 H 4.178696 4.295619 5.091809 3.922943 4.468320 21 C 3.194109 2.910873 3.572807 3.264057 4.112533 22 H 2.683588 2.979977 3.707342 3.491307 4.481073 23 H 4.209562 3.926134 4.468810 4.304128 5.087979 6 7 8 9 10 6 C 0.000000 7 C 2.287606 0.000000 8 O 1.191135 3.413588 0.000000 9 O 3.414343 1.191079 4.474734 0.000000 10 C 2.834174 3.776554 3.318464 4.814343 0.000000 11 C 3.790402 4.193558 4.463570 5.117934 1.375424 12 C 4.193398 3.797091 5.118640 4.469875 2.387544 13 C 3.784877 2.844639 4.825129 3.326957 2.724183 14 H 2.972952 4.463464 3.073996 5.577783 1.074240 15 H 4.464449 5.058778 5.015559 6.016432 2.128671 16 H 5.032230 4.449005 5.991324 5.005012 3.343435 17 H 4.475755 2.991587 5.592443 3.094742 3.788365 18 C 2.915705 3.466433 3.425725 4.311817 1.518751 19 H 2.415397 3.333466 2.703627 4.197796 2.159000 20 H 3.904032 4.513147 4.228937 5.280791 2.094556 21 C 3.490856 2.925878 4.342032 3.426750 2.560108 22 H 3.392149 2.448441 4.261680 2.714420 3.336855 23 H 4.536212 3.925186 5.309054 4.248124 3.235940 11 12 13 14 15 11 C 0.000000 12 C 1.395710 0.000000 13 C 2.380821 1.368414 0.000000 14 H 2.128171 3.361287 3.788706 0.000000 15 H 1.073021 2.137489 3.341612 2.456070 0.000000 16 H 2.135843 1.073234 2.118457 4.225191 2.446304 17 H 3.352666 2.117655 1.073968 4.845234 4.221898 18 C 2.504148 2.907528 2.562496 2.209211 3.464241 19 H 3.375107 3.829393 3.325562 2.495427 4.271788 20 H 2.933370 3.432226 3.252888 2.560389 3.772477 21 C 2.900168 2.497479 1.520066 3.527580 3.971122 22 H 3.834787 3.375743 2.164248 4.209209 4.904275 23 H 3.407285 2.915817 2.097974 4.174023 4.422097 16 17 18 19 20 16 H 0.000000 17 H 2.437834 0.000000 18 C 3.980347 3.529979 0.000000 19 H 4.893748 4.196784 1.078646 0.000000 20 H 4.461583 4.192557 1.084596 1.731380 0.000000 21 C 3.461055 2.213577 1.560786 2.202076 2.166314 22 H 4.268541 2.500123 2.200285 2.358638 2.874809 23 H 3.771033 2.575214 2.165161 2.888271 2.251185 21 22 23 21 C 0.000000 22 H 1.079194 0.000000 23 H 1.085102 1.729375 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.958508 -0.007114 0.406993 2 6 0 -0.384769 -0.687018 -1.139559 3 1 0 -0.078250 -1.320339 -1.936962 4 6 0 -0.392464 0.684509 -1.140817 5 1 0 -0.082727 1.318562 -1.935931 6 6 0 -1.443687 1.139048 -0.201384 7 6 0 -1.433955 -1.148537 -0.200615 8 8 0 -1.841075 2.230442 0.062710 9 8 0 -1.818071 -2.244232 0.065046 10 6 0 1.363153 1.368941 0.116956 11 6 0 2.295597 0.714523 -0.653808 12 6 0 2.305710 -0.681116 -0.663567 13 6 0 1.387718 -1.355044 0.095162 14 1 0 1.226080 2.429322 0.013057 15 1 0 2.856787 1.250226 -1.395065 16 1 0 2.838617 -1.195594 -1.440198 17 1 0 1.270542 -2.415538 -0.027431 18 6 0 0.933670 0.774141 1.446753 19 1 0 -0.027095 1.155505 1.754923 20 1 0 1.651672 1.129823 2.177719 21 6 0 0.962098 -0.786367 1.439057 22 1 0 0.022007 -1.202591 1.767154 23 1 0 1.705177 -1.120618 2.155686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024928 0.8974176 0.6851847 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7852142480 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002815 0.002428 -0.000071 Ang= 0.43 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603421413 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000042714 -0.000039256 -0.000356432 2 6 0.000242630 0.001286272 0.000110782 3 1 -0.000159492 -0.000120849 0.000023361 4 6 -0.001038109 -0.001459346 0.000549041 5 1 0.000242119 -0.000242819 -0.000048766 6 6 0.001329503 -0.000048569 -0.000967592 7 6 -0.000186032 0.000568051 -0.000009374 8 8 -0.000848594 -0.000058212 0.000519260 9 8 -0.000244280 -0.000004614 0.000606340 10 6 -0.003683530 0.001960435 -0.002944388 11 6 0.002090933 -0.004290571 0.003940041 12 6 0.002092496 0.000004456 -0.002713202 13 6 0.000558206 0.001733280 0.002121672 14 1 -0.000301647 0.000170915 -0.000409554 15 1 0.001035118 -0.000382193 -0.000490853 16 1 -0.001528959 0.000130801 0.001104991 17 1 0.000742873 0.000023915 0.000171790 18 6 -0.000293419 0.000990313 -0.001001265 19 1 0.000069407 0.000264453 0.000421407 20 1 -0.000000346 0.000213359 0.000232066 21 6 -0.000255861 -0.000632060 0.000301668 22 1 0.000315457 0.000049627 -0.000782679 23 1 -0.000135758 -0.000117390 -0.000378314 ------------------------------------------------------------------- Cartesian Forces: Max 0.004290571 RMS 0.001226069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005300687 RMS 0.000533048 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 27 28 29 30 31 32 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 --- -0.07128 -0.00142 0.00379 0.00787 0.01372 Eigenvalues --- 0.01443 0.01719 0.01974 0.02174 0.02296 Eigenvalues --- 0.02565 0.02959 0.03061 0.03145 0.03470 Eigenvalues --- 0.03620 0.03750 0.04700 0.04880 0.05238 Eigenvalues --- 0.05501 0.06458 0.06864 0.06941 0.07058 Eigenvalues --- 0.07414 0.07913 0.08671 0.09423 0.09816 Eigenvalues --- 0.10504 0.10686 0.11834 0.14400 0.15388 Eigenvalues --- 0.15764 0.16771 0.18868 0.19242 0.19354 Eigenvalues --- 0.22546 0.23671 0.25267 0.27830 0.29186 Eigenvalues --- 0.29895 0.32845 0.33954 0.34611 0.35820 Eigenvalues --- 0.35830 0.35878 0.35901 0.35983 0.36040 Eigenvalues --- 0.37023 0.37076 0.37966 0.42102 0.54671 Eigenvalues --- 0.56904 1.01441 1.021911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.53193 0.51099 0.20441 0.17329 -0.15124 D71 D78 D54 D8 D80 1 0.14980 -0.12880 -0.12785 -0.12666 -0.12663 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05094 0.01345 0.00025 -0.07128 2 R2 0.05218 0.00952 -0.00017 -0.00142 3 R3 0.00390 -0.00457 -0.00010 0.00379 4 R4 0.02860 -0.10543 -0.00042 0.00787 5 R5 0.00578 -0.00679 0.00055 0.01372 6 R6 -0.35335 0.51099 0.00007 0.01443 7 R7 0.00398 -0.00563 0.00090 0.01719 8 R8 0.00514 -0.00354 -0.00004 0.01974 9 R9 -0.39374 0.53193 0.00036 0.02174 10 R10 0.00557 -0.00249 0.00000 0.02296 11 R11 0.00552 -0.00312 -0.00005 0.02565 12 R12 0.28972 0.05261 0.00005 0.02959 13 R13 0.25175 0.08817 0.00057 0.03061 14 R14 0.04671 -0.08632 -0.00076 0.03145 15 R15 0.00124 -0.00236 -0.00002 0.03470 16 R16 0.00632 -0.00576 -0.00055 0.03620 17 R17 -0.23056 0.20441 -0.00042 0.03750 18 R18 -0.00039 0.00337 0.00018 0.04700 19 R19 0.05071 -0.10535 0.00026 0.04880 20 R20 -0.00044 0.00384 0.00012 0.05238 21 R21 0.00130 -0.00416 0.00054 0.05501 22 R22 0.00962 0.00436 0.00045 0.06458 23 R23 -0.00098 0.00025 0.00043 0.06864 24 R24 -0.00071 0.00226 -0.00020 0.06941 25 R25 -0.17152 0.03722 0.00020 0.07058 26 R26 -0.00373 0.00137 -0.00007 0.07414 27 R27 -0.00082 0.00212 -0.00050 0.07913 28 A1 0.03561 -0.02621 0.00038 0.08671 29 A2 0.02601 0.04260 0.00010 0.09423 30 A3 -0.10387 -0.00437 -0.00019 0.09816 31 A4 0.00232 -0.08586 -0.00076 0.10504 32 A5 0.01890 0.01976 -0.00065 0.10686 33 A6 0.03954 -0.00782 0.00003 0.11834 34 A7 0.07579 -0.02528 -0.00085 0.14400 35 A8 0.02201 0.03646 -0.00008 0.15388 36 A9 0.02105 0.01322 -0.00045 0.15764 37 A10 0.00993 -0.00014 -0.00110 0.16771 38 A11 -0.09930 0.00709 0.00033 0.18868 39 A12 0.02098 -0.08543 0.00039 0.19242 40 A13 0.08427 -0.03352 -0.00001 0.19354 41 A14 -0.04842 -0.00063 -0.00107 0.22546 42 A15 0.04753 -0.01344 0.00037 0.23671 43 A16 0.00045 0.01400 -0.00020 0.25267 44 A17 -0.04800 -0.00220 -0.00022 0.27830 45 A18 0.04671 -0.00787 -0.00098 0.29186 46 A19 0.00048 0.01009 0.00167 0.29895 47 A20 -0.07451 0.03936 0.00008 0.32845 48 A21 -0.05514 0.02278 -0.00139 0.33954 49 A22 0.02906 -0.05461 -0.00141 0.34611 50 A23 0.02783 -0.00201 -0.00038 0.35820 51 A24 0.02873 -0.06916 -0.00024 0.35830 52 A25 0.04904 0.01493 -0.00033 0.35878 53 A26 -0.11837 0.03239 -0.00010 0.35901 54 A27 0.03351 0.00466 0.00068 0.35983 55 A28 0.04051 0.00873 -0.00008 0.36040 56 A29 -0.01479 0.00096 0.00132 0.37023 57 A30 -0.02183 -0.01413 -0.00024 0.37076 58 A31 0.04348 0.01877 -0.00535 0.37966 59 A32 -0.02174 -0.01794 0.00118 0.42102 60 A33 -0.01551 -0.00601 0.00110 0.54671 61 A34 0.01256 -0.05179 0.00002 0.56904 62 A35 0.05986 -0.01958 0.00012 1.01441 63 A36 0.01501 -0.06742 -0.00029 1.02191 64 A37 0.04986 0.00864 0.000001000.00000 65 A38 -0.12132 0.03468 0.000001000.00000 66 A39 0.03433 0.01526 0.000001000.00000 67 A40 0.00232 -0.00185 0.000001000.00000 68 A41 -0.00200 -0.02379 0.000001000.00000 69 A42 0.03379 0.02540 0.000001000.00000 70 A43 0.00614 -0.00046 0.000001000.00000 71 A44 -0.04137 -0.00307 0.000001000.00000 72 A45 0.00188 0.00116 0.000001000.00000 73 A46 -0.07300 0.05652 0.000001000.00000 74 A47 0.03125 0.02637 0.000001000.00000 75 A48 0.00224 -0.00503 0.000001000.00000 76 A49 0.00126 -0.01279 0.000001000.00000 77 A50 -0.03894 -0.00186 0.000001000.00000 78 A51 0.00185 -0.00717 0.000001000.00000 79 A52 0.00291 -0.00209 0.000001000.00000 80 A53 -0.07662 0.05862 0.000001000.00000 81 D1 -0.13568 0.02793 0.000001000.00000 82 D2 -0.06874 0.03828 0.000001000.00000 83 D3 0.13724 -0.02680 0.000001000.00000 84 D4 0.06885 -0.02505 0.000001000.00000 85 D5 -0.00181 -0.00250 0.000001000.00000 86 D6 -0.15635 0.12646 0.000001000.00000 87 D7 -0.04952 0.09396 0.000001000.00000 88 D8 0.15700 -0.12666 0.000001000.00000 89 D9 0.00245 0.00231 0.000001000.00000 90 D10 0.10929 -0.03019 0.000001000.00000 91 D11 0.04806 -0.10295 0.000001000.00000 92 D12 -0.10649 0.02601 0.000001000.00000 93 D13 0.00035 -0.00649 0.000001000.00000 94 D14 0.02468 -0.11590 0.000001000.00000 95 D15 0.10093 -0.11770 0.000001000.00000 96 D16 -0.08221 0.01253 0.000001000.00000 97 D17 -0.00595 0.01073 0.000001000.00000 98 D18 -0.00511 -0.00088 0.000001000.00000 99 D19 0.07114 -0.00268 0.000001000.00000 100 D20 0.10231 0.00488 0.000001000.00000 101 D21 0.03779 0.01070 0.000001000.00000 102 D22 -0.01685 0.01647 0.000001000.00000 103 D23 0.06282 -0.00385 0.000001000.00000 104 D24 -0.00171 0.00197 0.000001000.00000 105 D25 -0.05635 0.00773 0.000001000.00000 106 D26 0.00354 -0.01350 0.000001000.00000 107 D27 -0.06099 -0.00768 0.000001000.00000 108 D28 -0.11562 -0.00192 0.000001000.00000 109 D29 0.07828 -0.01641 0.000001000.00000 110 D30 0.00319 -0.02819 0.000001000.00000 111 D31 -0.02897 0.11148 0.000001000.00000 112 D32 -0.10405 0.09970 0.000001000.00000 113 D33 0.02998 -0.00636 0.000001000.00000 114 D34 -0.04511 -0.01814 0.000001000.00000 115 D35 -0.05995 0.01285 0.000001000.00000 116 D36 0.00137 0.01606 0.000001000.00000 117 D37 0.05021 0.00341 0.000001000.00000 118 D38 -0.09486 0.00829 0.000001000.00000 119 D39 -0.03354 0.01150 0.000001000.00000 120 D40 0.01530 -0.00115 0.000001000.00000 121 D41 -0.00350 0.01446 0.000001000.00000 122 D42 0.05783 0.01767 0.000001000.00000 123 D43 0.10666 0.00502 0.000001000.00000 124 D44 -0.02738 -0.00406 0.000001000.00000 125 D45 0.05798 0.00922 0.000001000.00000 126 D46 0.01785 0.00012 0.000001000.00000 127 D47 -0.06916 0.00222 0.000001000.00000 128 D48 0.06733 0.02275 0.000001000.00000 129 D49 -0.05684 -0.02337 0.000001000.00000 130 D50 0.04175 -0.02065 0.000001000.00000 131 D51 0.05774 -0.04403 0.000001000.00000 132 D52 -0.01824 0.01201 0.000001000.00000 133 D53 -0.00225 -0.01137 0.000001000.00000 134 D54 0.06952 -0.12785 0.000001000.00000 135 D55 0.08550 -0.15124 0.000001000.00000 136 D56 -0.00958 0.01117 0.000001000.00000 137 D57 -0.01687 0.02608 0.000001000.00000 138 D58 -0.03646 0.02561 0.000001000.00000 139 D59 -0.03163 0.10928 0.000001000.00000 140 D60 -0.03893 0.12419 0.000001000.00000 141 D61 -0.05852 0.12372 0.000001000.00000 142 D62 0.04672 -0.02679 0.000001000.00000 143 D63 0.03942 -0.01188 0.000001000.00000 144 D64 0.01983 -0.01235 0.000001000.00000 145 D65 0.00126 -0.01438 0.000001000.00000 146 D66 0.02340 -0.03582 0.000001000.00000 147 D67 -0.01544 0.00677 0.000001000.00000 148 D68 0.00670 -0.01466 0.000001000.00000 149 D69 -0.06912 0.04717 0.000001000.00000 150 D70 0.01856 -0.00512 0.000001000.00000 151 D71 -0.06894 0.14980 0.000001000.00000 152 D72 -0.09049 0.07066 0.000001000.00000 153 D73 -0.00281 0.01837 0.000001000.00000 154 D74 -0.09031 0.17329 0.000001000.00000 155 D75 0.06438 -0.03597 0.000001000.00000 156 D76 0.03875 -0.02146 0.000001000.00000 157 D77 0.04405 -0.03380 0.000001000.00000 158 D78 0.05674 -0.12880 0.000001000.00000 159 D79 0.03112 -0.11430 0.000001000.00000 160 D80 0.03642 -0.12663 0.000001000.00000 161 D81 -0.02205 0.01879 0.000001000.00000 162 D82 -0.04768 0.03329 0.000001000.00000 163 D83 -0.04238 0.02096 0.000001000.00000 164 D84 -0.08108 0.05804 0.000001000.00000 165 D85 -0.07881 0.02863 0.000001000.00000 166 D86 -0.09548 0.02806 0.000001000.00000 167 D87 -0.00067 -0.00127 0.000001000.00000 168 D88 0.00284 -0.01407 0.000001000.00000 169 D89 0.02043 -0.00610 0.000001000.00000 170 D90 -0.00387 0.01399 0.000001000.00000 171 D91 -0.00037 0.00120 0.000001000.00000 172 D92 0.01722 0.00917 0.000001000.00000 173 D93 -0.01925 0.01237 0.000001000.00000 174 D94 -0.01575 -0.00043 0.000001000.00000 175 D95 0.00184 0.00755 0.000001000.00000 176 D96 0.05287 -0.05229 0.000001000.00000 177 D97 0.06552 -0.02250 0.000001000.00000 178 D98 0.04859 -0.03337 0.000001000.00000 RFO step: Lambda0=8.587324830D-07 Lambda=-1.44502354D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06513465 RMS(Int)= 0.00345245 Iteration 2 RMS(Cart)= 0.00366153 RMS(Int)= 0.00139634 Iteration 3 RMS(Cart)= 0.00000962 RMS(Int)= 0.00139630 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00139630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63808 0.00016 0.00000 -0.00206 -0.00069 2.63739 R2 2.63696 0.00013 0.00000 -0.00058 0.00019 2.63714 R3 2.00960 -0.00004 0.00000 -0.00021 -0.00021 2.00940 R4 2.59185 0.00144 0.00000 0.00522 0.00411 2.59596 R5 2.79999 0.00001 0.00000 0.00192 0.00178 2.80177 R6 4.27283 -0.00047 0.00000 0.01265 0.01109 4.28392 R7 2.00895 0.00011 0.00000 0.00048 0.00048 2.00943 R8 2.79923 -0.00010 0.00000 -0.00024 0.00069 2.79992 R9 4.28123 -0.00008 0.00000 -0.01906 -0.02051 4.26072 R10 2.25092 -0.00023 0.00000 -0.00029 0.00088 2.25179 R11 2.25081 0.00013 0.00000 0.00050 0.00244 2.25325 R12 5.10911 0.00006 0.00000 0.05970 0.06067 5.16978 R13 5.12951 -0.00032 0.00000 -0.19641 -0.19647 4.93304 R14 2.59917 -0.00530 0.00000 -0.03361 -0.03312 2.56606 R15 2.03002 -0.00016 0.00000 -0.00075 -0.00075 2.02927 R16 2.87002 0.00044 0.00000 0.00459 0.00308 2.87311 R17 2.63751 0.00191 0.00000 0.01364 0.01499 2.65250 R18 2.02772 -0.00001 0.00000 0.00011 0.00011 2.02783 R19 2.58593 0.00135 0.00000 0.00735 0.00818 2.59411 R20 2.02812 0.00007 0.00000 0.00029 0.00029 2.02841 R21 2.02950 0.00007 0.00000 -0.00012 -0.00012 2.02939 R22 2.87251 -0.00119 0.00000 -0.01036 -0.01048 2.86203 R23 2.03834 0.00014 0.00000 -0.00249 -0.00237 2.03598 R24 2.04959 0.00008 0.00000 0.00002 0.00002 2.04961 R25 2.94946 -0.00076 0.00000 -0.01818 -0.01973 2.92973 R26 2.03938 -0.00008 0.00000 0.00133 0.00040 2.03978 R27 2.05055 -0.00020 0.00000 -0.00060 -0.00060 2.04995 A1 1.92111 0.00052 0.00000 0.00499 0.00543 1.92654 A2 2.20988 -0.00008 0.00000 0.00222 0.00208 2.21197 A3 2.08721 -0.00002 0.00000 0.00443 0.00429 2.09150 A4 1.57836 0.00022 0.00000 -0.02995 -0.02835 1.55001 A5 1.88397 0.00019 0.00000 -0.00216 -0.00143 1.88254 A6 1.87584 -0.00016 0.00000 0.00524 0.00360 1.87944 A7 1.68808 -0.00031 0.00000 0.02017 0.01877 1.70685 A8 2.20864 0.00037 0.00000 0.00361 0.00353 2.21217 A9 1.88625 -0.00034 0.00000 0.00208 0.00203 1.88828 A10 1.87260 -0.00006 0.00000 -0.00493 -0.00642 1.86618 A11 2.09218 -0.00006 0.00000 -0.00676 -0.00603 2.08616 A12 1.58007 -0.00022 0.00000 0.02338 0.02446 1.60453 A13 1.67613 0.00035 0.00000 -0.02097 -0.02211 1.65402 A14 1.86101 -0.00001 0.00000 -0.00238 -0.00343 1.85758 A15 2.13249 0.00013 0.00000 0.00297 0.00245 2.13494 A16 2.28966 -0.00012 0.00000 -0.00081 0.00010 2.28976 A17 1.86223 -0.00035 0.00000 0.00077 -0.00044 1.86180 A18 2.13427 0.00003 0.00000 -0.00319 -0.00117 2.13310 A19 2.28662 0.00032 0.00000 0.00243 0.00161 2.28823 A20 1.10474 0.00005 0.00000 -0.06468 -0.06695 1.03779 A21 1.12435 -0.00002 0.00000 0.08921 0.08679 1.21113 A22 1.64135 0.00034 0.00000 -0.00614 -0.00435 1.63700 A23 1.71695 -0.00004 0.00000 -0.00103 -0.00074 1.71621 A24 1.72000 -0.00029 0.00000 -0.00721 -0.00994 1.71006 A25 2.09666 -0.00046 0.00000 -0.00510 -0.00471 2.09195 A26 2.08982 0.00011 0.00000 0.00715 0.00687 2.09669 A27 2.02104 0.00034 0.00000 0.00384 0.00386 2.02490 A28 2.07670 0.00043 0.00000 0.00194 0.00083 2.07753 A29 2.09918 -0.00083 0.00000 -0.00809 -0.00756 2.09162 A30 2.08358 0.00035 0.00000 0.00842 0.00883 2.09240 A31 2.07570 -0.00026 0.00000 0.00117 0.00041 2.07611 A32 2.08060 0.00013 0.00000 -0.00015 -0.00012 2.08048 A33 2.09237 0.00033 0.00000 0.00529 0.00555 2.09791 A34 1.64848 -0.00053 0.00000 -0.00073 0.00087 1.64935 A35 1.71517 -0.00011 0.00000 -0.00251 -0.00235 1.71282 A36 1.72416 0.00042 0.00000 -0.00557 -0.00850 1.71565 A37 2.09003 0.00077 0.00000 0.01440 0.01451 2.10453 A38 2.08724 -0.00068 0.00000 -0.01167 -0.01188 2.07535 A39 2.02616 0.00001 0.00000 0.00099 0.00148 2.02764 A40 1.94290 0.00007 0.00000 0.00380 0.00311 1.94601 A41 1.84883 -0.00010 0.00000 0.00344 0.00320 1.85203 A42 1.96286 0.00056 0.00000 0.00822 0.00770 1.97056 A43 1.85580 0.00003 0.00000 0.00008 0.00150 1.85730 A44 1.95102 -0.00036 0.00000 -0.01056 -0.01146 1.93956 A45 1.89563 -0.00022 0.00000 -0.00493 -0.00384 1.89178 A46 2.16442 -0.00007 0.00000 -0.00852 -0.01481 2.14961 A47 1.96439 -0.00003 0.00000 0.00157 0.00026 1.96465 A48 1.94809 -0.00029 0.00000 -0.01516 -0.01402 1.93407 A49 1.85136 0.00005 0.00000 -0.00049 -0.00038 1.85098 A50 1.94792 0.00025 0.00000 0.00680 0.00465 1.95257 A51 1.89357 -0.00016 0.00000 0.00029 0.00160 1.89516 A52 1.85141 0.00019 0.00000 0.00745 0.00860 1.86001 A53 2.15062 0.00020 0.00000 0.02956 0.02403 2.17464 D1 -0.13221 0.00002 0.00000 0.00802 0.00883 -0.12338 D2 3.01557 0.00038 0.00000 0.04189 0.04369 3.05926 D3 0.13360 -0.00015 0.00000 -0.03318 -0.03385 0.09975 D4 -3.01898 -0.00018 0.00000 -0.03165 -0.03342 -3.05240 D5 -0.01274 0.00015 0.00000 -0.02738 -0.02755 -0.04029 D6 2.66438 0.00006 0.00000 -0.03176 -0.03036 2.63403 D7 -1.82882 0.00030 0.00000 -0.05648 -0.05690 -1.88572 D8 -2.67495 -0.00007 0.00000 -0.03821 -0.03951 -2.71446 D9 0.00217 -0.00016 0.00000 -0.04259 -0.04232 -0.04015 D10 1.79215 0.00008 0.00000 -0.06731 -0.06886 1.72329 D11 1.80441 0.00027 0.00000 -0.06216 -0.06156 1.74285 D12 -1.80165 0.00018 0.00000 -0.06654 -0.06437 -1.86602 D13 -0.01167 0.00042 0.00000 -0.09126 -0.09092 -0.10258 D14 -2.78360 0.00004 0.00000 0.03839 0.03746 -2.74614 D15 0.37031 0.00008 0.00000 0.03671 0.03700 0.40731 D16 -0.08176 0.00022 0.00000 0.04778 0.04788 -0.03388 D17 3.07215 0.00025 0.00000 0.04611 0.04742 3.11957 D18 1.85306 -0.00003 0.00000 0.06079 0.05883 1.91189 D19 -1.27622 0.00000 0.00000 0.05912 0.05838 -1.21785 D20 1.24784 0.00046 0.00000 0.07878 0.07914 1.32699 D21 -0.86310 -0.00020 0.00000 0.06461 0.06449 -0.79861 D22 -2.92564 -0.00028 0.00000 0.06560 0.06561 -2.86004 D23 -1.00159 0.00050 0.00000 0.08730 0.08737 -0.91422 D24 -3.11253 -0.00016 0.00000 0.07314 0.07272 -3.03982 D25 1.10811 -0.00025 0.00000 0.07412 0.07383 1.18194 D26 -2.94315 0.00045 0.00000 0.08059 0.08065 -2.86250 D27 1.22909 -0.00020 0.00000 0.06642 0.06600 1.29509 D28 -0.83345 -0.00029 0.00000 0.06741 0.06711 -0.76634 D29 0.07811 0.00005 0.00000 0.02255 0.02188 0.09999 D30 -3.07045 -0.00035 0.00000 -0.01552 -0.01726 -3.08770 D31 2.79174 0.00011 0.00000 0.02156 0.02210 2.81384 D32 -0.35682 -0.00029 0.00000 -0.01651 -0.01704 -0.37385 D33 -1.84911 0.00005 0.00000 0.03551 0.03680 -1.81230 D34 1.28552 -0.00035 0.00000 -0.00256 -0.00233 1.28319 D35 1.01807 0.00046 0.00000 0.08605 0.08531 1.10338 D36 3.13459 0.00005 0.00000 0.07933 0.07943 -3.06916 D37 -1.09196 0.00032 0.00000 0.08129 0.08085 -1.01111 D38 -1.22986 0.00016 0.00000 0.07393 0.07314 -1.15672 D39 0.88666 -0.00025 0.00000 0.06721 0.06726 0.95392 D40 2.94329 0.00002 0.00000 0.06918 0.06868 3.01197 D41 2.95678 0.00022 0.00000 0.07928 0.07800 3.03477 D42 -1.20989 -0.00019 0.00000 0.07255 0.07212 -1.13777 D43 0.84674 0.00008 0.00000 0.07452 0.07354 0.92028 D44 1.42155 -0.00014 0.00000 -0.09109 -0.09026 1.33129 D45 -1.71216 0.00032 0.00000 -0.04797 -0.04581 -1.75797 D46 -1.43730 -0.00001 0.00000 -0.08908 -0.08744 -1.52474 D47 1.69034 -0.00005 0.00000 -0.08716 -0.08691 1.60342 D48 0.94609 0.00015 0.00000 0.17470 0.17409 1.12018 D49 -0.90350 0.00014 0.00000 0.14864 0.14956 -0.75394 D50 -1.17735 0.00001 0.00000 0.00677 0.00879 -1.16856 D51 1.73056 -0.00016 0.00000 0.01892 0.02032 1.75088 D52 -2.95953 -0.00005 0.00000 0.01272 0.01319 -2.94634 D53 -0.05162 -0.00022 0.00000 0.02488 0.02473 -0.02690 D54 0.60707 -0.00010 0.00000 -0.00393 -0.00416 0.60291 D55 -2.76821 -0.00027 0.00000 0.00822 0.00738 -2.76083 D56 -1.02417 0.00001 0.00000 0.06485 0.06717 -0.95700 D57 -3.03422 0.00000 0.00000 0.06092 0.06200 -2.97222 D58 1.18075 0.00002 0.00000 0.06023 0.06039 1.24114 D59 -2.76374 -0.00024 0.00000 0.07466 0.07668 -2.68706 D60 1.50940 -0.00025 0.00000 0.07073 0.07151 1.58091 D61 -0.55882 -0.00023 0.00000 0.07005 0.06990 -0.48892 D62 0.78511 -0.00010 0.00000 0.06086 0.06204 0.84715 D63 -1.22494 -0.00011 0.00000 0.05694 0.05687 -1.16807 D64 2.99003 -0.00009 0.00000 0.05625 0.05526 3.04529 D65 -0.00080 -0.00017 0.00000 -0.04237 -0.04221 -0.04300 D66 2.86140 0.00065 0.00000 -0.01654 -0.01719 2.84420 D67 -2.91082 0.00016 0.00000 -0.05218 -0.05152 -2.96235 D68 -0.04863 0.00098 0.00000 -0.02635 -0.02651 -0.07514 D69 1.17697 0.00034 0.00000 0.00828 0.00603 1.18300 D70 2.96006 0.00005 0.00000 0.00782 0.00678 2.96685 D71 -0.61605 0.00031 0.00000 0.01767 0.01783 -0.59822 D72 -1.68330 -0.00045 0.00000 -0.01683 -0.01830 -1.70160 D73 0.09979 -0.00074 0.00000 -0.01729 -0.01755 0.08224 D74 2.80686 -0.00049 0.00000 -0.00745 -0.00650 2.80036 D75 -1.15870 0.00001 0.00000 0.05927 0.05885 -1.09985 D76 1.04744 0.00009 0.00000 0.05742 0.05406 1.10150 D77 3.05634 0.00020 0.00000 0.05835 0.05700 3.11334 D78 0.59112 -0.00053 0.00000 0.05200 0.05182 0.64294 D79 2.79727 -0.00045 0.00000 0.05015 0.04703 2.84430 D80 -1.47702 -0.00035 0.00000 0.05108 0.04997 -1.42705 D81 -2.96959 -0.00010 0.00000 0.06490 0.06574 -2.90385 D82 -0.76345 -0.00001 0.00000 0.06305 0.06095 -0.70250 D83 1.24544 0.00009 0.00000 0.06398 0.06390 1.30934 D84 0.37905 0.00008 0.00000 -0.15801 -0.15590 0.22315 D85 2.38478 0.00002 0.00000 -0.15197 -0.14966 2.23512 D86 -1.83238 -0.00043 0.00000 -0.16368 -0.15960 -1.99198 D87 -0.01882 -0.00018 0.00000 -0.09205 -0.09222 -0.11103 D88 -2.22505 0.00002 0.00000 -0.07840 -0.07733 -2.30238 D89 2.02440 -0.00025 0.00000 -0.09154 -0.09151 1.93289 D90 2.18172 0.00006 0.00000 -0.08889 -0.09116 2.09056 D91 -0.02452 0.00026 0.00000 -0.07524 -0.07627 -0.10079 D92 -2.05825 -0.00001 0.00000 -0.08838 -0.09045 -2.14870 D93 -2.05932 -0.00025 0.00000 -0.09799 -0.09824 -2.15757 D94 2.01762 -0.00004 0.00000 -0.08434 -0.08335 1.93427 D95 -0.01611 -0.00031 0.00000 -0.09748 -0.09754 -0.11365 D96 -0.42046 0.00014 0.00000 -0.13964 -0.14160 -0.56206 D97 1.79466 0.00007 0.00000 -0.14417 -0.14865 1.64601 D98 -2.42932 0.00012 0.00000 -0.13568 -0.13894 -2.56826 Item Value Threshold Converged? Maximum Force 0.005301 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.310731 0.001800 NO RMS Displacement 0.064835 0.001200 NO Predicted change in Energy=-6.392793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.918516 -0.069462 0.427862 2 6 0 0.322300 0.720762 -1.042026 3 1 0 0.019461 1.405991 -1.796623 4 6 0 0.320504 -0.650239 -1.128432 5 1 0 -0.015777 -1.235470 -1.950089 6 6 0 1.397525 -1.170232 -0.253831 7 6 0 1.365942 1.113468 -0.064890 8 8 0 1.783964 -2.280714 -0.060436 9 8 0 1.728562 2.187187 0.305753 10 6 0 -1.358553 -1.388340 0.182878 11 6 0 -2.322873 -0.781501 -0.555853 12 6 0 -2.378100 0.620770 -0.584044 13 6 0 -1.487296 1.336319 0.176799 14 1 0 -1.187433 -2.443046 0.075864 15 1 0 -2.893735 -1.353388 -1.261941 16 1 0 -2.938912 1.107314 -1.359239 17 1 0 -1.396911 2.399652 0.056695 18 6 0 -0.894174 -0.766621 1.490311 19 1 0 0.115060 -1.058112 1.729599 20 1 0 -1.526439 -1.187004 2.264838 21 6 0 -1.051033 0.775583 1.514345 22 1 0 -0.154168 1.265663 1.861574 23 1 0 -1.835985 1.032341 2.217682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.309314 0.000000 3 H 3.275928 1.063328 0.000000 4 C 2.304994 1.373722 2.182930 0.000000 5 H 3.279591 2.183053 2.646150 1.063344 0.000000 6 C 1.395648 2.313703 3.303966 1.481653 2.208839 7 C 1.395516 1.482633 2.213025 2.309702 3.313704 8 O 2.268518 3.479776 4.440676 2.437372 2.811120 9 O 2.267919 2.438131 2.819801 3.477139 4.454899 10 C 3.540994 2.962089 3.691292 2.254676 2.525068 11 C 4.411811 3.080600 3.436737 2.707863 2.733619 12 C 4.467805 2.740785 2.799146 3.032208 3.300345 13 C 3.693075 2.266954 2.483861 2.986332 3.647344 14 H 3.924885 3.679491 4.447233 2.634078 2.633535 15 H 5.259435 3.833189 4.048057 3.292958 2.961434 16 H 5.307837 3.299325 3.005409 3.710263 3.792421 17 H 4.150463 2.642261 2.535401 3.695385 4.375937 18 C 3.086430 3.178812 4.044614 2.889083 3.581585 19 H 2.434009 3.299885 4.302926 2.894289 3.686282 20 H 4.060923 4.241787 5.060523 3.900461 4.477729 21 C 3.273037 2.902427 3.536365 3.301266 4.137438 22 H 2.852035 2.992462 3.665002 3.582755 4.561096 23 H 4.302755 3.921858 4.438123 4.321806 5.081972 6 7 8 9 10 6 C 0.000000 7 C 2.291720 0.000000 8 O 1.191598 3.419829 0.000000 9 O 3.419793 1.192369 4.483225 0.000000 10 C 2.798974 3.707196 3.275813 4.725439 0.000000 11 C 3.752825 4.176040 4.399908 5.096038 1.357900 12 C 4.191906 3.811839 5.100544 4.484426 2.379951 13 C 3.845833 2.872114 4.882658 3.329016 2.727706 14 H 2.900132 4.380448 2.978948 5.476763 1.073843 15 H 4.411886 5.065881 4.917765 6.029840 2.108437 16 H 5.021337 4.495235 5.955768 5.071847 3.332259 17 H 4.544158 3.049985 5.660169 3.142571 3.790287 18 C 2.908061 3.325884 3.445246 4.123942 1.520382 19 H 2.364589 3.082313 2.735731 3.893930 2.161696 20 H 3.859215 4.368715 4.190688 5.081163 2.098399 21 C 3.592782 2.906874 4.456243 3.343572 2.559284 22 H 3.579983 2.458691 4.475183 2.610452 3.363376 23 H 4.627666 3.933071 5.410193 4.206559 3.198135 11 12 13 14 15 11 C 0.000000 12 C 1.403641 0.000000 13 C 2.391679 1.372743 0.000000 14 H 2.109271 3.352631 3.792585 0.000000 15 H 1.073079 2.150052 3.358953 2.426632 0.000000 16 H 2.143024 1.073388 2.125805 4.210968 2.463039 17 H 3.369325 2.130187 1.073905 4.847264 4.250246 18 C 2.495634 2.903418 2.549404 2.212931 3.452163 19 H 3.353106 3.793076 3.272923 2.519795 4.253157 20 H 2.958892 3.479871 3.275454 2.546404 3.786206 21 C 2.885794 2.487631 1.514522 3.528088 3.954217 22 H 3.839026 3.367908 2.149579 4.243927 4.911314 23 H 3.349565 2.883218 2.092651 4.133560 4.349520 16 17 18 19 20 16 H 0.000000 17 H 2.460238 0.000000 18 C 3.976496 3.511877 0.000000 19 H 4.853527 4.128049 1.077394 0.000000 20 H 4.515851 4.213879 1.084608 1.731361 0.000000 21 C 3.454217 2.209519 1.550347 2.183700 2.154298 22 H 4.260694 2.467373 2.194453 2.343038 2.839248 23 H 3.743853 2.594646 2.156929 2.900826 2.241325 21 22 23 21 C 0.000000 22 H 1.079405 0.000000 23 H 1.084784 1.734866 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.965892 -0.094679 0.382274 2 6 0 -0.347701 -0.657483 -1.166157 3 1 0 -0.018614 -1.251091 -1.984691 4 6 0 -0.416803 0.713755 -1.120974 5 1 0 -0.119874 1.391236 -1.884880 6 6 0 -1.509267 1.091541 -0.194100 7 6 0 -1.359139 -1.195051 -0.224767 8 8 0 -1.949707 2.157020 0.107022 9 8 0 -1.662410 -2.316541 0.043616 10 6 0 1.236730 1.409625 0.244733 11 6 0 2.222572 0.926721 -0.554524 12 6 0 2.348954 -0.461731 -0.717115 13 6 0 1.504237 -1.291711 -0.022845 14 1 0 1.010858 2.459434 0.240185 15 1 0 2.755714 1.592087 -1.206096 16 1 0 2.925299 -0.842492 -1.538705 17 1 0 1.466904 -2.342017 -0.243606 18 6 0 0.819081 0.642958 1.489463 19 1 0 -0.201017 0.857621 1.761673 20 1 0 1.437555 1.019855 2.296812 21 6 0 1.054671 -0.884309 1.364848 22 1 0 0.187849 -1.451064 1.669023 23 1 0 1.859387 -1.165863 2.035606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2049429 0.9053813 0.6879641 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3241301814 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999144 -0.028945 0.002190 -0.029472 Ang= -4.74 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602851333 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002078177 0.000163423 0.000226834 2 6 0.000216301 -0.001904038 -0.000906151 3 1 -0.000221649 -0.000068412 0.000144235 4 6 0.003306927 0.001381769 -0.001014407 5 1 -0.000107312 0.000426539 -0.000147060 6 6 -0.002492282 -0.000349149 0.001969714 7 6 0.001136991 0.000884234 -0.001364343 8 8 0.000736422 0.001391974 -0.001358234 9 8 -0.000780523 -0.002061069 -0.000352431 10 6 0.006795224 -0.004590139 0.006978881 11 6 -0.009321189 0.008384773 -0.004574467 12 6 0.002631150 0.000330300 0.001246384 13 6 -0.004257404 -0.003301669 -0.003626658 14 1 0.000405072 -0.000296415 0.000900784 15 1 0.001093851 0.001421236 -0.002073939 16 1 -0.000984212 0.000081959 0.000963903 17 1 -0.000697503 -0.000267743 -0.000750596 18 6 0.001106803 -0.003669488 0.001140016 19 1 -0.000767942 -0.000713262 0.001275269 20 1 0.000161208 -0.000557603 -0.000242497 21 6 -0.000213486 0.003073543 0.000660640 22 1 0.000014120 -0.000346027 0.000654096 23 1 0.000161255 0.000585261 0.000250026 ------------------------------------------------------------------- Cartesian Forces: Max 0.009321189 RMS 0.002504960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011657227 RMS 0.001195840 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 29 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 --- -0.07101 -0.00113 0.00292 0.00605 0.01415 Eigenvalues --- 0.01461 0.01709 0.01986 0.02118 0.02292 Eigenvalues --- 0.02519 0.02935 0.03055 0.03139 0.03452 Eigenvalues --- 0.03637 0.03733 0.04696 0.04883 0.05215 Eigenvalues --- 0.05464 0.06423 0.06883 0.06946 0.07117 Eigenvalues --- 0.07460 0.07854 0.08872 0.09508 0.09790 Eigenvalues --- 0.10567 0.10702 0.11827 0.14497 0.15448 Eigenvalues --- 0.15811 0.16612 0.18792 0.19320 0.19517 Eigenvalues --- 0.22536 0.23666 0.25208 0.27802 0.29158 Eigenvalues --- 0.29878 0.32789 0.33950 0.34617 0.35822 Eigenvalues --- 0.35830 0.35879 0.35901 0.35987 0.36040 Eigenvalues --- 0.37036 0.37077 0.38304 0.42101 0.54611 Eigenvalues --- 0.56942 1.01131 1.022641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.53302 0.50927 0.20453 0.17403 -0.15289 D71 D78 D54 D80 D8 1 0.14922 -0.13101 -0.13045 -0.12877 -0.12802 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04946 0.01357 0.00086 -0.07101 2 R2 0.05377 0.00887 -0.00070 -0.00113 3 R3 0.00375 -0.00455 -0.00112 0.00292 4 R4 0.02632 -0.10540 -0.00039 0.00605 5 R5 0.00693 -0.00700 -0.00270 0.01415 6 R6 -0.34341 0.50927 -0.00064 0.01461 7 R7 0.00374 -0.00566 -0.00105 0.01709 8 R8 0.00559 -0.00343 0.00073 0.01986 9 R9 -0.39339 0.53302 0.00050 0.02118 10 R10 0.00887 -0.00260 -0.00025 0.02292 11 R11 0.00165 -0.00286 -0.00005 0.02519 12 R12 0.28575 0.05101 0.00070 0.02935 13 R13 0.27280 0.06243 0.00004 0.03055 14 R14 0.04757 -0.08614 -0.00086 0.03139 15 R15 0.00127 -0.00235 0.00052 0.03452 16 R16 0.00538 -0.00647 -0.00019 0.03637 17 R17 -0.23418 0.20453 0.00035 0.03733 18 R18 -0.00039 0.00335 -0.00064 0.04696 19 R19 0.05009 -0.10577 -0.00030 0.04883 20 R20 -0.00045 0.00389 0.00045 0.05215 21 R21 0.00125 -0.00418 0.00006 0.05464 22 R22 0.00964 0.00558 0.00013 0.06423 23 R23 -0.00088 0.00053 -0.00095 0.06883 24 R24 -0.00068 0.00228 -0.00036 0.06946 25 R25 -0.17092 0.03615 -0.00020 0.07117 26 R26 -0.00403 0.00098 -0.00007 0.07460 27 R27 -0.00072 0.00210 0.00108 0.07854 28 A1 0.03677 -0.02585 0.00122 0.08872 29 A2 0.02878 0.04122 -0.00020 0.09508 30 A3 -0.10301 -0.00464 0.00074 0.09790 31 A4 0.00335 -0.08528 0.00163 0.10567 32 A5 0.01630 0.02084 0.00125 0.10702 33 A6 0.03741 -0.00765 -0.00013 0.11827 34 A7 0.07750 -0.02788 0.00132 0.14497 35 A8 0.02163 0.03775 -0.00029 0.15448 36 A9 0.02524 0.01225 0.00093 0.15811 37 A10 0.01271 -0.00119 0.00441 0.16612 38 A11 -0.10103 0.00660 -0.00152 0.18792 39 A12 0.01652 -0.08612 -0.00026 0.19320 40 A13 0.08158 -0.03113 -0.00063 0.19517 41 A14 -0.05050 -0.00013 0.00229 0.22536 42 A15 0.04854 -0.01547 -0.00025 0.23666 43 A16 -0.00085 0.01514 0.00035 0.25208 44 A17 -0.04546 -0.00308 0.00000 0.27802 45 A18 0.04355 -0.00657 0.00089 0.29158 46 A19 0.00112 0.00963 -0.00358 0.29878 47 A20 -0.06655 0.04025 0.00016 0.32789 48 A21 -0.06731 0.02916 0.00300 0.33950 49 A22 0.02892 -0.05369 0.00264 0.34617 50 A23 0.02454 -0.00191 0.00081 0.35822 51 A24 0.02989 -0.07048 0.00028 0.35830 52 A25 0.05169 0.01409 0.00081 0.35879 53 A26 -0.11957 0.03084 0.00013 0.35901 54 A27 0.03421 0.00520 -0.00136 0.35987 55 A28 0.03990 0.00920 -0.00001 0.36040 56 A29 -0.01387 0.00083 -0.00226 0.37036 57 A30 -0.02295 -0.01411 0.00054 0.37077 58 A31 0.04602 0.01804 0.01220 0.38304 59 A32 -0.02391 -0.01761 -0.00214 0.42101 60 A33 -0.01733 -0.00550 -0.00170 0.54611 61 A34 0.01027 -0.05284 0.00006 0.56942 62 A35 0.06164 -0.02089 -0.00146 1.01131 63 A36 0.01320 -0.06732 -0.00207 1.02264 64 A37 0.04837 0.00953 0.000001000.00000 65 A38 -0.11886 0.03463 0.000001000.00000 66 A39 0.03494 0.01377 0.000001000.00000 67 A40 0.00167 -0.00142 0.000001000.00000 68 A41 -0.00682 -0.02323 0.000001000.00000 69 A42 0.03857 0.02315 0.000001000.00000 70 A43 0.01027 -0.00156 0.000001000.00000 71 A44 -0.04506 -0.00030 0.000001000.00000 72 A45 0.00188 0.00080 0.000001000.00000 73 A46 -0.07792 0.05890 0.000001000.00000 74 A47 0.02685 0.02904 0.000001000.00000 75 A48 0.00253 -0.00587 0.000001000.00000 76 A49 0.00538 -0.01297 0.000001000.00000 77 A50 -0.03358 -0.00315 0.000001000.00000 78 A51 0.00154 -0.00835 0.000001000.00000 79 A52 -0.00210 -0.00108 0.000001000.00000 80 A53 -0.07035 0.06001 0.000001000.00000 81 D1 -0.13778 0.03296 0.000001000.00000 82 D2 -0.07391 0.04305 0.000001000.00000 83 D3 0.14533 -0.03200 0.000001000.00000 84 D4 0.07531 -0.03378 0.000001000.00000 85 D5 0.00073 -0.00145 0.000001000.00000 86 D6 -0.14957 0.12701 0.000001000.00000 87 D7 -0.04398 0.09635 0.000001000.00000 88 D8 0.16019 -0.12802 0.000001000.00000 89 D9 0.00989 0.00044 0.000001000.00000 90 D10 0.11548 -0.03022 0.000001000.00000 91 D11 0.05037 -0.10197 0.000001000.00000 92 D12 -0.09993 0.02648 0.000001000.00000 93 D13 0.00566 -0.00417 0.000001000.00000 94 D14 0.01487 -0.11263 0.000001000.00000 95 D15 0.09316 -0.11048 0.000001000.00000 96 D16 -0.09289 0.01748 0.000001000.00000 97 D17 -0.01459 0.01963 0.000001000.00000 98 D18 -0.01679 0.00372 0.000001000.00000 99 D19 0.06151 0.00588 0.000001000.00000 100 D20 0.09422 0.00782 0.000001000.00000 101 D21 0.03118 0.01330 0.000001000.00000 102 D22 -0.02318 0.02020 0.000001000.00000 103 D23 0.05355 -0.00141 0.000001000.00000 104 D24 -0.00950 0.00406 0.000001000.00000 105 D25 -0.06386 0.01097 0.000001000.00000 106 D26 -0.00516 -0.01085 0.000001000.00000 107 D27 -0.06821 -0.00538 0.000001000.00000 108 D28 -0.12257 0.00153 0.000001000.00000 109 D29 0.07388 -0.01830 0.000001000.00000 110 D30 0.00359 -0.03070 0.000001000.00000 111 D31 -0.02848 0.10891 0.000001000.00000 112 D32 -0.09877 0.09651 0.000001000.00000 113 D33 0.02420 -0.00777 0.000001000.00000 114 D34 -0.04610 -0.02016 0.000001000.00000 115 D35 -0.07061 0.01561 0.000001000.00000 116 D36 -0.00754 0.01842 0.000001000.00000 117 D37 0.04093 0.00644 0.000001000.00000 118 D38 -0.10482 0.01131 0.000001000.00000 119 D39 -0.04175 0.01412 0.000001000.00000 120 D40 0.00672 0.00215 0.000001000.00000 121 D41 -0.01204 0.01731 0.000001000.00000 122 D42 0.05103 0.02012 0.000001000.00000 123 D43 0.09950 0.00815 0.000001000.00000 124 D44 -0.01770 0.00265 0.000001000.00000 125 D45 0.06450 0.01622 0.000001000.00000 126 D46 0.03365 0.00201 0.000001000.00000 127 D47 -0.05556 -0.00038 0.000001000.00000 128 D48 0.04324 0.03112 0.000001000.00000 129 D49 -0.07760 -0.01608 0.000001000.00000 130 D50 0.03827 -0.02112 0.000001000.00000 131 D51 0.05101 -0.04355 0.000001000.00000 132 D52 -0.01750 0.01071 0.000001000.00000 133 D53 -0.00476 -0.01173 0.000001000.00000 134 D54 0.06859 -0.13045 0.000001000.00000 135 D55 0.08132 -0.15289 0.000001000.00000 136 D56 -0.01106 0.00790 0.000001000.00000 137 D57 -0.02020 0.02381 0.000001000.00000 138 D58 -0.03971 0.02471 0.000001000.00000 139 D59 -0.03531 0.10702 0.000001000.00000 140 D60 -0.04445 0.12292 0.000001000.00000 141 D61 -0.06395 0.12383 0.000001000.00000 142 D62 0.04186 -0.03065 0.000001000.00000 143 D63 0.03273 -0.01474 0.000001000.00000 144 D64 0.01322 -0.01383 0.000001000.00000 145 D65 0.00476 -0.01281 0.000001000.00000 146 D66 0.02297 -0.03563 0.000001000.00000 147 D67 -0.00916 0.00770 0.000001000.00000 148 D68 0.00905 -0.01513 0.000001000.00000 149 D69 -0.07086 0.04731 0.000001000.00000 150 D70 0.01835 -0.00821 0.000001000.00000 151 D71 -0.06855 0.14922 0.000001000.00000 152 D72 -0.08840 0.07212 0.000001000.00000 153 D73 0.00080 0.01661 0.000001000.00000 154 D74 -0.08609 0.17403 0.000001000.00000 155 D75 0.05917 -0.03829 0.000001000.00000 156 D76 0.03727 -0.02465 0.000001000.00000 157 D77 0.03903 -0.03606 0.000001000.00000 158 D78 0.04990 -0.13101 0.000001000.00000 159 D79 0.02799 -0.11737 0.000001000.00000 160 D80 0.02976 -0.12877 0.000001000.00000 161 D81 -0.02790 0.01831 0.000001000.00000 162 D82 -0.04980 0.03195 0.000001000.00000 163 D83 -0.04804 0.02054 0.000001000.00000 164 D84 -0.05719 0.05637 0.000001000.00000 165 D85 -0.05855 0.02709 0.000001000.00000 166 D86 -0.07441 0.02697 0.000001000.00000 167 D87 0.00534 -0.00046 0.000001000.00000 168 D88 0.00751 -0.01304 0.000001000.00000 169 D89 0.02881 -0.00464 0.000001000.00000 170 D90 0.00165 0.01563 0.000001000.00000 171 D91 0.00382 0.00305 0.000001000.00000 172 D92 0.02512 0.01144 0.000001000.00000 173 D93 -0.01026 0.01404 0.000001000.00000 174 D94 -0.00809 0.00146 0.000001000.00000 175 D95 0.01321 0.00986 0.000001000.00000 176 D96 0.07362 -0.05451 0.000001000.00000 177 D97 0.08530 -0.02305 0.000001000.00000 178 D98 0.06716 -0.03560 0.000001000.00000 RFO step: Lambda0=1.032808812D-05 Lambda=-2.16041695D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.03405781 RMS(Int)= 0.00241672 Iteration 2 RMS(Cart)= 0.00217207 RMS(Int)= 0.00045712 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00045711 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 0.00000 0.00000 -0.00027 0.00054 2.63794 R2 2.63714 0.00016 0.00000 -0.00008 0.00037 2.63751 R3 2.00940 -0.00008 0.00000 -0.00006 -0.00006 2.00934 R4 2.59596 -0.00212 0.00000 0.00051 0.00008 2.59604 R5 2.80177 -0.00007 0.00000 -0.00015 -0.00055 2.80122 R6 4.28392 0.00199 0.00000 0.01811 0.01740 4.30132 R7 2.00943 -0.00009 0.00000 0.00011 0.00011 2.00954 R8 2.79992 -0.00027 0.00000 0.00145 0.00167 2.80158 R9 4.26072 0.00137 0.00000 -0.00381 -0.00382 4.25690 R10 2.25179 -0.00099 0.00000 -0.00058 -0.00009 2.25171 R11 2.25325 -0.00218 0.00000 -0.00072 0.00012 2.25337 R12 5.16978 0.00065 0.00000 0.15091 0.15077 5.32055 R13 4.93304 0.00067 0.00000 -0.22641 -0.22642 4.70662 R14 2.56606 0.01166 0.00000 0.03706 0.03735 2.60341 R15 2.02927 0.00027 0.00000 0.00083 0.00083 2.03010 R16 2.87311 -0.00071 0.00000 0.00135 0.00106 2.87417 R17 2.65250 -0.00360 0.00000 -0.02209 -0.02167 2.63082 R18 2.02783 0.00003 0.00000 0.00020 0.00020 2.02803 R19 2.59411 -0.00382 0.00000 -0.01323 -0.01310 2.58100 R20 2.02841 -0.00014 0.00000 -0.00067 -0.00067 2.02774 R21 2.02939 -0.00024 0.00000 -0.00070 -0.00070 2.02868 R22 2.86203 0.00260 0.00000 0.00704 0.00725 2.86928 R23 2.03598 -0.00009 0.00000 -0.00048 -0.00050 2.03548 R24 2.04961 -0.00005 0.00000 -0.00023 -0.00023 2.04938 R25 2.92973 0.00319 0.00000 0.02501 0.02427 2.95400 R26 2.03978 0.00033 0.00000 0.00148 0.00121 2.04099 R27 2.04995 0.00018 0.00000 0.00038 0.00038 2.05032 A1 1.92654 -0.00140 0.00000 0.00163 0.00135 1.92789 A2 2.21197 0.00029 0.00000 0.00156 0.00147 2.21344 A3 2.09150 0.00014 0.00000 -0.00037 -0.00059 2.09091 A4 1.55001 -0.00067 0.00000 -0.01445 -0.01393 1.53608 A5 1.88254 -0.00053 0.00000 -0.00329 -0.00286 1.87968 A6 1.87944 0.00027 0.00000 0.00232 0.00179 1.88124 A7 1.70685 0.00079 0.00000 0.01962 0.01920 1.72605 A8 2.21217 -0.00082 0.00000 -0.00825 -0.00822 2.20394 A9 1.88828 0.00064 0.00000 0.00329 0.00317 1.89145 A10 1.86618 -0.00001 0.00000 -0.01049 -0.01099 1.85519 A11 2.08616 0.00026 0.00000 0.00332 0.00349 2.08965 A12 1.60453 0.00042 0.00000 0.02059 0.02080 1.62532 A13 1.65402 -0.00060 0.00000 -0.00841 -0.00827 1.64575 A14 1.85758 0.00040 0.00000 -0.00118 -0.00160 1.85598 A15 2.13494 -0.00017 0.00000 0.00166 0.00203 2.13697 A16 2.28976 -0.00020 0.00000 0.00048 0.00027 2.29003 A17 1.86180 0.00095 0.00000 0.00362 0.00299 1.86479 A18 2.13310 -0.00068 0.00000 -0.00227 -0.00073 2.13237 A19 2.28823 -0.00027 0.00000 -0.00165 -0.00296 2.28527 A20 1.03779 0.00077 0.00000 -0.03470 -0.03480 1.00300 A21 1.21113 0.00081 0.00000 0.07064 0.07071 1.28184 A22 1.63700 -0.00101 0.00000 -0.00921 -0.00910 1.62790 A23 1.71621 -0.00011 0.00000 -0.00433 -0.00417 1.71204 A24 1.71006 0.00092 0.00000 0.01487 0.01461 1.72467 A25 2.09195 0.00116 0.00000 0.00718 0.00728 2.09923 A26 2.09669 -0.00028 0.00000 0.00238 0.00238 2.09907 A27 2.02490 -0.00078 0.00000 -0.00985 -0.00991 2.01499 A28 2.07753 -0.00080 0.00000 0.00018 -0.00014 2.07739 A29 2.09162 0.00171 0.00000 0.00445 0.00418 2.09580 A30 2.09240 -0.00107 0.00000 -0.01272 -0.01292 2.07948 A31 2.07611 0.00083 0.00000 0.00033 0.00006 2.07617 A32 2.08048 -0.00036 0.00000 0.00133 0.00132 2.08179 A33 2.09791 -0.00044 0.00000 0.00212 0.00221 2.10013 A34 1.64935 0.00093 0.00000 0.02167 0.02180 1.67115 A35 1.71282 0.00003 0.00000 0.00385 0.00388 1.71670 A36 1.71565 -0.00068 0.00000 -0.01800 -0.01825 1.69741 A37 2.10453 -0.00148 0.00000 -0.01374 -0.01370 2.09083 A38 2.07535 0.00146 0.00000 0.00856 0.00843 2.08378 A39 2.02764 -0.00010 0.00000 0.00175 0.00191 2.02955 A40 1.94601 0.00035 0.00000 -0.00469 -0.00422 1.94178 A41 1.85203 0.00036 0.00000 0.00212 0.00186 1.85389 A42 1.97056 -0.00167 0.00000 -0.00814 -0.00802 1.96255 A43 1.85730 -0.00033 0.00000 -0.00022 0.00006 1.85736 A44 1.93956 0.00056 0.00000 0.00159 0.00047 1.94003 A45 1.89178 0.00081 0.00000 0.01042 0.01092 1.90270 A46 2.14961 -0.00081 0.00000 -0.02352 -0.02359 2.12602 A47 1.96465 0.00031 0.00000 -0.00625 -0.00613 1.95851 A48 1.93407 0.00053 0.00000 -0.00108 0.00014 1.93421 A49 1.85098 -0.00055 0.00000 -0.00103 -0.00147 1.84951 A50 1.95257 -0.00085 0.00000 0.00446 0.00254 1.95510 A51 1.89516 0.00052 0.00000 0.00485 0.00541 1.90057 A52 1.86001 0.00005 0.00000 -0.00078 -0.00023 1.85978 A53 2.17464 -0.00047 0.00000 0.03757 0.03645 2.21110 D1 -0.12338 0.00050 0.00000 0.03263 0.03274 -0.09064 D2 3.05926 -0.00022 0.00000 0.01075 0.01103 3.07029 D3 0.09975 -0.00019 0.00000 -0.04374 -0.04399 0.05576 D4 -3.05240 -0.00039 0.00000 -0.07053 -0.07096 -3.12336 D5 -0.04029 -0.00012 0.00000 -0.02199 -0.02201 -0.06230 D6 2.63403 0.00019 0.00000 -0.02419 -0.02398 2.61005 D7 -1.88572 -0.00024 0.00000 -0.03649 -0.03636 -1.92208 D8 -2.71446 0.00013 0.00000 -0.01691 -0.01720 -2.73166 D9 -0.04015 0.00044 0.00000 -0.01911 -0.01917 -0.05931 D10 1.72329 0.00000 0.00000 -0.03141 -0.03154 1.69175 D11 1.74285 -0.00065 0.00000 -0.03866 -0.03846 1.70439 D12 -1.86602 -0.00034 0.00000 -0.04087 -0.04043 -1.90644 D13 -0.10258 -0.00078 0.00000 -0.05316 -0.05280 -0.15539 D14 -2.74614 -0.00006 0.00000 0.04255 0.04240 -2.70374 D15 0.40731 0.00017 0.00000 0.07262 0.07259 0.47990 D16 -0.03388 -0.00022 0.00000 0.03857 0.03870 0.00482 D17 3.11957 0.00000 0.00000 0.06864 0.06889 -3.09472 D18 1.91189 0.00023 0.00000 0.04804 0.04759 1.95948 D19 -1.21785 0.00046 0.00000 0.07811 0.07778 -1.14007 D20 1.32699 -0.00110 0.00000 0.04321 0.04342 1.37041 D21 -0.79861 0.00022 0.00000 0.05191 0.05186 -0.74675 D22 -2.86004 0.00048 0.00000 0.05348 0.05331 -2.80673 D23 -0.91422 -0.00120 0.00000 0.04666 0.04683 -0.86739 D24 -3.03982 0.00011 0.00000 0.05536 0.05526 -2.98455 D25 1.18194 0.00037 0.00000 0.05693 0.05671 1.23865 D26 -2.86250 -0.00101 0.00000 0.04180 0.04169 -2.82081 D27 1.29509 0.00030 0.00000 0.05050 0.05013 1.34522 D28 -0.76634 0.00056 0.00000 0.05207 0.05158 -0.71476 D29 0.09999 -0.00048 0.00000 -0.00710 -0.00714 0.09285 D30 -3.08770 0.00033 0.00000 0.01749 0.01726 -3.07045 D31 2.81384 -0.00055 0.00000 -0.01276 -0.01264 2.80120 D32 -0.37385 0.00026 0.00000 0.01184 0.01176 -0.36209 D33 -1.81230 -0.00038 0.00000 0.00666 0.00713 -1.80517 D34 1.28319 0.00044 0.00000 0.03125 0.03153 1.31472 D35 1.10338 -0.00132 0.00000 0.04103 0.04076 1.14415 D36 -3.06916 -0.00036 0.00000 0.04574 0.04567 -3.02349 D37 -1.01111 -0.00098 0.00000 0.03806 0.03788 -0.97323 D38 -1.15672 -0.00060 0.00000 0.04440 0.04424 -1.11248 D39 0.95392 0.00036 0.00000 0.04910 0.04914 1.00307 D40 3.01197 -0.00026 0.00000 0.04143 0.04135 3.05332 D41 3.03477 -0.00086 0.00000 0.03940 0.03908 3.07385 D42 -1.13777 0.00010 0.00000 0.04411 0.04399 -1.09378 D43 0.92028 -0.00052 0.00000 0.03643 0.03620 0.95648 D44 1.33129 0.00051 0.00000 -0.00205 -0.00192 1.32936 D45 -1.75797 -0.00042 0.00000 -0.02991 -0.02958 -1.78755 D46 -1.52474 -0.00011 0.00000 -0.04535 -0.04521 -1.56995 D47 1.60342 -0.00036 0.00000 -0.07936 -0.07933 1.52409 D48 1.12018 -0.00033 0.00000 0.03554 0.03522 1.15540 D49 -0.75394 -0.00004 0.00000 0.05596 0.05752 -0.69642 D50 -1.16856 -0.00016 0.00000 -0.02529 -0.02488 -1.19345 D51 1.75088 -0.00110 0.00000 -0.06789 -0.06781 1.68308 D52 -2.94634 0.00036 0.00000 -0.01605 -0.01584 -2.96218 D53 -0.02690 -0.00058 0.00000 -0.05865 -0.05876 -0.08566 D54 0.60291 0.00025 0.00000 -0.01301 -0.01285 0.59006 D55 -2.76083 -0.00069 0.00000 -0.05562 -0.05578 -2.81661 D56 -0.95700 0.00007 0.00000 0.00946 0.00998 -0.94702 D57 -2.97222 0.00007 0.00000 0.01088 0.01098 -2.96124 D58 1.24114 -0.00022 0.00000 0.00136 0.00097 1.24211 D59 -2.68706 0.00076 0.00000 0.01069 0.01120 -2.67586 D60 1.58091 0.00077 0.00000 0.01211 0.01221 1.59312 D61 -0.48892 0.00048 0.00000 0.00259 0.00220 -0.48672 D62 0.84715 0.00023 0.00000 0.00991 0.01033 0.85748 D63 -1.16807 0.00023 0.00000 0.01133 0.01134 -1.15673 D64 3.04529 -0.00005 0.00000 0.00180 0.00133 3.04661 D65 -0.04300 0.00032 0.00000 0.02492 0.02502 -0.01799 D66 2.84420 0.00039 0.00000 0.04165 0.04148 2.88568 D67 -2.96235 0.00090 0.00000 0.06532 0.06533 -2.89701 D68 -0.07514 0.00097 0.00000 0.08204 0.08179 0.00665 D69 1.18300 -0.00039 0.00000 -0.03106 -0.03143 1.15158 D70 2.96685 -0.00007 0.00000 -0.01590 -0.01647 2.95037 D71 -0.59822 -0.00043 0.00000 -0.02449 -0.02479 -0.62301 D72 -1.70160 -0.00048 0.00000 -0.04784 -0.04793 -1.74953 D73 0.08224 -0.00016 0.00000 -0.03268 -0.03298 0.04927 D74 2.80036 -0.00052 0.00000 -0.04127 -0.04129 2.75907 D75 -1.09985 -0.00011 0.00000 -0.00704 -0.00676 -1.10661 D76 1.10150 -0.00057 0.00000 -0.00680 -0.00801 1.09350 D77 3.11334 -0.00056 0.00000 -0.00883 -0.00902 3.10432 D78 0.64294 0.00094 0.00000 0.00982 0.00997 0.65292 D79 2.84430 0.00047 0.00000 0.01005 0.00873 2.85303 D80 -1.42705 0.00049 0.00000 0.00802 0.00772 -1.41934 D81 -2.90385 0.00025 0.00000 -0.00221 -0.00186 -2.90571 D82 -0.70250 -0.00022 0.00000 -0.00197 -0.00311 -0.70560 D83 1.30934 -0.00021 0.00000 -0.00400 -0.00412 1.30522 D84 0.22315 0.00009 0.00000 -0.03150 -0.03085 0.19230 D85 2.23512 0.00051 0.00000 -0.03150 -0.03075 2.20437 D86 -1.99198 0.00160 0.00000 -0.01828 -0.01735 -2.00933 D87 -0.11103 0.00063 0.00000 0.00592 0.00606 -0.10497 D88 -2.30238 0.00035 0.00000 0.00875 0.00869 -2.29369 D89 1.93289 0.00046 0.00000 0.00406 0.00406 1.93695 D90 2.09056 0.00024 0.00000 -0.00550 -0.00544 2.08512 D91 -0.10079 -0.00004 0.00000 -0.00267 -0.00281 -0.10360 D92 -2.14870 0.00007 0.00000 -0.00736 -0.00744 -2.15615 D93 -2.15757 0.00065 0.00000 0.00137 0.00150 -2.15607 D94 1.93427 0.00037 0.00000 0.00421 0.00413 1.93840 D95 -0.11365 0.00048 0.00000 -0.00049 -0.00050 -0.11415 D96 -0.56206 -0.00028 0.00000 -0.04825 -0.04901 -0.61106 D97 1.64601 -0.00011 0.00000 -0.05394 -0.05506 1.59095 D98 -2.56826 0.00008 0.00000 -0.04605 -0.04721 -2.61547 Item Value Threshold Converged? Maximum Force 0.011657 0.000450 NO RMS Force 0.001196 0.000300 NO Maximum Displacement 0.195879 0.001800 NO RMS Displacement 0.034435 0.001200 NO Predicted change in Energy=-1.147348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.944791 -0.121031 0.404692 2 6 0 0.332624 0.716725 -1.024805 3 1 0 0.047109 1.421179 -1.768325 4 6 0 0.317994 -0.652222 -1.138804 5 1 0 -0.032656 -1.210400 -1.973253 6 6 0 1.399249 -1.203595 -0.287461 7 6 0 1.372568 1.075066 -0.031106 8 8 0 1.785653 -2.320320 -0.134453 9 8 0 1.700616 2.133475 0.409407 10 6 0 -1.339787 -1.380371 0.201348 11 6 0 -2.322134 -0.780715 -0.555859 12 6 0 -2.399306 0.609028 -0.584136 13 6 0 -1.511589 1.335792 0.156947 14 1 0 -1.154686 -2.434775 0.111636 15 1 0 -2.853274 -1.348840 -1.295354 16 1 0 -2.992673 1.086376 -1.340081 17 1 0 -1.439943 2.397258 0.013313 18 6 0 -0.881706 -0.744959 1.505067 19 1 0 0.133360 -1.019909 1.737975 20 1 0 -1.501880 -1.172986 2.284991 21 6 0 -1.060185 0.808008 1.507167 22 1 0 -0.167970 1.317691 1.839843 23 1 0 -1.845731 1.070444 2.208049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.311791 0.000000 3 H 3.271332 1.063295 0.000000 4 C 2.304563 1.373763 2.183728 0.000000 5 H 3.278970 2.178713 2.640750 1.063402 0.000000 6 C 1.395936 2.317109 3.303132 1.482534 2.211853 7 C 1.395710 1.482340 2.212367 2.307085 3.312091 8 O 2.269995 3.482480 4.437442 2.438298 2.814136 9 O 2.267694 2.436298 2.825592 3.474004 4.456770 10 C 3.523598 2.949275 3.694831 2.252654 2.542907 11 C 4.423176 3.083825 3.454233 2.706772 2.726783 12 C 4.514637 2.769337 2.836695 3.046658 3.292566 13 C 3.759025 2.276160 2.478609 2.996422 3.634293 14 H 3.878924 3.665452 4.454991 2.628665 2.665484 15 H 5.236325 3.806534 4.038431 3.250651 2.904238 16 H 5.374069 3.360601 3.088002 3.744830 3.799709 17 H 4.236907 2.654030 2.517596 3.703653 4.352252 18 C 3.096643 3.164074 4.033602 2.904812 3.610572 19 H 2.422171 3.269336 4.273230 2.906052 3.719820 20 H 4.064687 4.229794 5.055534 3.912225 4.504738 21 C 3.332933 2.891216 3.511542 3.321568 4.152483 22 H 2.931440 2.969506 3.616054 3.604033 4.577036 23 H 4.363458 3.914293 4.417851 4.341740 5.096349 6 7 8 9 10 6 C 0.000000 7 C 2.293191 0.000000 8 O 1.191552 3.421983 0.000000 9 O 3.422351 1.192433 4.487684 0.000000 10 C 2.787921 3.666071 3.280952 4.651285 0.000000 11 C 3.754937 4.167747 4.407027 5.060312 1.377663 12 C 4.219317 3.840581 5.128078 4.485580 2.386897 13 C 3.888311 2.902017 4.931924 3.319382 2.721953 14 H 2.863156 4.327397 2.952838 5.395398 1.074280 15 H 4.372745 5.033029 4.879663 5.980856 2.128792 16 H 5.063690 4.557288 5.990953 5.117039 3.345576 17 H 4.595391 3.108115 5.716804 3.176410 3.783632 18 C 2.937049 3.279339 3.504939 4.019233 1.520943 19 H 2.395539 3.009021 2.815516 3.763670 2.159008 20 H 3.877498 4.322093 4.240043 4.970561 2.100202 21 C 3.649117 2.890655 4.536535 3.253300 2.563658 22 H 3.652189 2.435688 4.577075 2.490636 3.367099 23 H 4.682811 3.920623 5.492863 4.116032 3.207697 11 12 13 14 15 11 C 0.000000 12 C 1.392172 0.000000 13 C 2.375853 1.365809 0.000000 14 H 2.131759 3.361237 3.787691 0.000000 15 H 1.073186 2.131939 3.334148 2.458471 0.000000 16 H 2.133227 1.073032 2.120593 4.228969 2.439612 17 H 3.346899 2.115441 1.073534 4.841444 4.212287 18 C 2.514662 2.915675 2.558066 2.207181 3.477658 19 H 3.368729 3.802635 3.279456 2.511152 4.269574 20 H 2.982804 3.494687 3.289776 2.536952 3.830934 21 C 2.893551 2.491263 1.518359 3.531583 3.965008 22 H 3.844882 3.369976 2.153550 4.247506 4.914336 23 H 3.360496 2.883687 2.095012 4.142348 4.375146 16 17 18 19 20 16 H 0.000000 17 H 2.441528 0.000000 18 C 3.988087 3.522852 0.000000 19 H 4.866513 4.138450 1.077127 0.000000 20 H 4.524193 4.232139 1.084484 1.731089 0.000000 21 C 3.452365 2.213940 1.563191 2.195246 2.173578 22 H 4.259621 2.473781 2.208170 2.359142 2.860235 23 H 3.728935 2.596529 2.172375 2.916735 2.270931 21 22 23 21 C 0.000000 22 H 1.080044 0.000000 23 H 1.084984 1.735392 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.988504 -0.187446 0.351779 2 6 0 -0.316891 -0.634544 -1.181254 3 1 0 0.032264 -1.192522 -2.016328 4 6 0 -0.453619 0.730094 -1.101926 5 1 0 -0.179027 1.434487 -1.849759 6 6 0 -1.575265 1.034613 -0.181552 7 6 0 -1.295920 -1.240540 -0.247659 8 8 0 -2.078889 2.069558 0.126746 9 8 0 -1.499539 -2.379725 0.039907 10 6 0 1.135344 1.442494 0.327105 11 6 0 2.165421 1.066418 -0.506839 12 6 0 2.393452 -0.288706 -0.729959 13 6 0 1.602031 -1.205210 -0.098210 14 1 0 0.834831 2.472185 0.386327 15 1 0 2.619790 1.787257 -1.159270 16 1 0 3.023585 -0.587508 -1.545463 17 1 0 1.644510 -2.237611 -0.389447 18 6 0 0.769701 0.584768 1.528721 19 1 0 -0.265580 0.710867 1.797973 20 1 0 1.351462 0.965551 2.360985 21 6 0 1.116717 -0.924041 1.312757 22 1 0 0.290775 -1.570433 1.570621 23 1 0 1.937016 -1.193440 1.969814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2078393 0.9006150 0.6855332 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4901301186 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.85D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999486 -0.017172 0.001230 -0.027053 Ang= -3.68 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602779479 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000964503 -0.000684497 0.001223542 2 6 0.000585843 -0.000447208 -0.000559716 3 1 -0.000693063 -0.000117079 0.000047272 4 6 -0.000366793 0.000707462 0.000564040 5 1 0.000159304 -0.000483356 0.000233701 6 6 -0.000082635 0.000762639 -0.000828754 7 6 -0.001422324 0.000792702 -0.000047452 8 8 -0.000151723 0.001619767 -0.000280161 9 8 0.001832005 -0.001270574 -0.001702306 10 6 -0.003725295 0.001816449 -0.003845513 11 6 0.004638957 -0.006931432 0.003620050 12 6 -0.001137331 0.001682630 -0.002633241 13 6 0.002598515 0.002725486 0.002963695 14 1 -0.000401457 0.000145167 -0.001036327 15 1 -0.000401861 -0.001030437 0.001095763 16 1 0.000454564 0.000253581 -0.000405126 17 1 -0.000083316 0.000402861 0.000839573 18 6 -0.000990708 0.002097143 -0.001181368 19 1 -0.000112392 -0.000073004 0.001303811 20 1 -0.000292242 0.000969190 0.000139989 21 6 -0.000337902 -0.001201834 -0.000021322 22 1 -0.001049718 -0.001120816 0.000186595 23 1 0.000015068 -0.000614839 0.000323255 ------------------------------------------------------------------- Cartesian Forces: Max 0.006931432 RMS 0.001649141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006644306 RMS 0.000810167 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07096 -0.00208 0.00295 0.00723 0.01434 Eigenvalues --- 0.01612 0.01812 0.02018 0.02138 0.02301 Eigenvalues --- 0.02504 0.02905 0.03072 0.03165 0.03465 Eigenvalues --- 0.03672 0.03733 0.04679 0.04894 0.05211 Eigenvalues --- 0.05459 0.06372 0.06851 0.06937 0.07112 Eigenvalues --- 0.07451 0.07806 0.08943 0.09469 0.09775 Eigenvalues --- 0.10569 0.10798 0.11854 0.14463 0.15412 Eigenvalues --- 0.15760 0.16633 0.18622 0.19342 0.19698 Eigenvalues --- 0.22551 0.23665 0.25236 0.27880 0.29237 Eigenvalues --- 0.29992 0.32817 0.33945 0.34617 0.35825 Eigenvalues --- 0.35830 0.35882 0.35901 0.35994 0.36040 Eigenvalues --- 0.37054 0.37077 0.39094 0.42121 0.54608 Eigenvalues --- 0.56965 1.00932 1.024861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.53264 0.50951 0.20355 0.17256 -0.15570 D71 D54 D78 D80 D8 1 0.14825 -0.13140 -0.13099 -0.12914 -0.12837 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04830 0.01395 0.00115 -0.07096 2 R2 0.05419 0.00892 -0.00034 -0.00208 3 R3 0.00347 -0.00455 0.00032 0.00295 4 R4 0.02394 -0.10513 0.00134 0.00723 5 R5 0.00870 -0.00755 0.00070 0.01434 6 R6 -0.33492 0.50951 0.00089 0.01612 7 R7 0.00345 -0.00566 -0.00125 0.01812 8 R8 0.00440 -0.00313 0.00037 0.02018 9 R9 -0.38760 0.53264 -0.00039 0.02138 10 R10 0.00955 -0.00257 -0.00001 0.02301 11 R11 -0.00101 -0.00274 0.00041 0.02504 12 R12 0.27250 0.05793 0.00040 0.02905 13 R13 0.29601 0.05102 -0.00035 0.03072 14 R14 0.04093 -0.08434 0.00042 0.03165 15 R15 0.00108 -0.00232 0.00021 0.03465 16 R16 0.00587 -0.00720 0.00050 0.03672 17 R17 -0.23452 0.20355 -0.00005 0.03733 18 R18 -0.00038 0.00337 0.00017 0.04679 19 R19 0.04979 -0.10675 -0.00037 0.04894 20 R20 -0.00035 0.00387 0.00015 0.05211 21 R21 0.00123 -0.00422 0.00039 0.05459 22 R22 0.00655 0.00659 -0.00012 0.06372 23 R23 -0.00061 0.00051 -0.00060 0.06851 24 R24 -0.00061 0.00227 0.00094 0.06937 25 R25 -0.17567 0.03637 -0.00002 0.07112 26 R26 -0.00429 0.00101 0.00012 0.07451 27 R27 -0.00070 0.00211 -0.00003 0.07806 28 A1 0.03947 -0.02624 -0.00088 0.08943 29 A2 0.03102 0.04110 -0.00001 0.09469 30 A3 -0.10322 -0.00427 -0.00075 0.09775 31 A4 0.00117 -0.08478 -0.00061 0.10569 32 A5 0.01554 0.02136 -0.00167 0.10798 33 A6 0.03706 -0.00746 0.00038 0.11854 34 A7 0.07638 -0.02902 0.00088 0.14463 35 A8 0.02402 0.03802 -0.00022 0.15412 36 A9 0.02835 0.01156 -0.00063 0.15760 37 A10 0.01376 -0.00155 -0.00271 0.16633 38 A11 -0.10463 0.00744 0.00071 0.18622 39 A12 0.01302 -0.08653 -0.00065 0.19342 40 A13 0.07934 -0.03016 0.00094 0.19698 41 A14 -0.05085 -0.00017 -0.00279 0.22551 42 A15 0.04886 -0.01562 -0.00021 0.23665 43 A16 0.00060 0.01559 0.00044 0.25236 44 A17 -0.04418 -0.00372 -0.00084 0.27880 45 A18 0.03965 -0.00579 -0.00333 0.29237 46 A19 0.00174 0.00941 0.00338 0.29992 47 A20 -0.06379 0.03818 0.00015 0.32817 48 A21 -0.07506 0.03260 -0.00019 0.33945 49 A22 0.02935 -0.05330 0.00024 0.34617 50 A23 0.02235 -0.00165 -0.00041 0.35825 51 A24 0.02780 -0.07123 -0.00002 0.35830 52 A25 0.05272 0.01409 -0.00038 0.35882 53 A26 -0.12086 0.03109 0.00017 0.35901 54 A27 0.03613 0.00508 0.00057 0.35994 55 A28 0.04094 0.00951 0.00020 0.36040 56 A29 -0.01447 0.00062 0.00092 0.37054 57 A30 -0.02221 -0.01530 -0.00018 0.37077 58 A31 0.04753 0.01786 -0.00733 0.39094 59 A32 -0.02582 -0.01727 0.00043 0.42121 60 A33 -0.01816 -0.00525 -0.00053 0.54608 61 A34 0.00503 -0.05258 0.00033 0.56965 62 A35 0.06121 -0.02120 -0.00200 1.00932 63 A36 0.01449 -0.06693 -0.00123 1.02486 64 A37 0.05023 0.00967 0.000001000.00000 65 A38 -0.12020 0.03575 0.000001000.00000 66 A39 0.03559 0.01372 0.000001000.00000 67 A40 0.00236 -0.00158 0.000001000.00000 68 A41 -0.00883 -0.02277 0.000001000.00000 69 A42 0.04130 0.02232 0.000001000.00000 70 A43 0.01131 -0.00168 0.000001000.00000 71 A44 -0.04612 -0.00014 0.000001000.00000 72 A45 0.00025 0.00152 0.000001000.00000 73 A46 -0.07654 0.05809 0.000001000.00000 74 A47 0.02699 0.02948 0.000001000.00000 75 A48 0.00043 -0.00482 0.000001000.00000 76 A49 0.00693 -0.01336 0.000001000.00000 77 A50 -0.03017 -0.00488 0.000001000.00000 78 A51 -0.00009 -0.00804 0.000001000.00000 79 A52 -0.00356 -0.00062 0.000001000.00000 80 A53 -0.06990 0.06136 0.000001000.00000 81 D1 -0.14430 0.03427 0.000001000.00000 82 D2 -0.07740 0.04373 0.000001000.00000 83 D3 0.15404 -0.03338 0.000001000.00000 84 D4 0.08445 -0.03592 0.000001000.00000 85 D5 0.00193 -0.00148 0.000001000.00000 86 D6 -0.14369 0.12648 0.000001000.00000 87 D7 -0.03989 0.09645 0.000001000.00000 88 D8 0.15761 -0.12837 0.000001000.00000 89 D9 0.01199 -0.00041 0.000001000.00000 90 D10 0.11579 -0.03044 0.000001000.00000 91 D11 0.04890 -0.10142 0.000001000.00000 92 D12 -0.09672 0.02654 0.000001000.00000 93 D13 0.00708 -0.00349 0.000001000.00000 94 D14 0.00235 -0.11060 0.000001000.00000 95 D15 0.07935 -0.10726 0.000001000.00000 96 D16 -0.10050 0.01961 0.000001000.00000 97 D17 -0.02349 0.02295 0.000001000.00000 98 D18 -0.02432 0.00600 0.000001000.00000 99 D19 0.05268 0.00934 0.000001000.00000 100 D20 0.09262 0.01057 0.000001000.00000 101 D21 0.02693 0.01725 0.000001000.00000 102 D22 -0.02691 0.02344 0.000001000.00000 103 D23 0.05123 0.00041 0.000001000.00000 104 D24 -0.01445 0.00709 0.000001000.00000 105 D25 -0.06829 0.01329 0.000001000.00000 106 D26 -0.00799 -0.00882 0.000001000.00000 107 D27 -0.07368 -0.00214 0.000001000.00000 108 D28 -0.12751 0.00406 0.000001000.00000 109 D29 0.07658 -0.01902 0.000001000.00000 110 D30 0.00218 -0.03015 0.000001000.00000 111 D31 -0.02047 0.10866 0.000001000.00000 112 D32 -0.09487 0.09753 0.000001000.00000 113 D33 0.02656 -0.00823 0.000001000.00000 114 D34 -0.04784 -0.01936 0.000001000.00000 115 D35 -0.07481 0.01779 0.000001000.00000 116 D36 -0.01165 0.02123 0.000001000.00000 117 D37 0.03820 0.00894 0.000001000.00000 118 D38 -0.11068 0.01350 0.000001000.00000 119 D39 -0.04751 0.01694 0.000001000.00000 120 D40 0.00233 0.00465 0.000001000.00000 121 D41 -0.01517 0.01947 0.000001000.00000 122 D42 0.04800 0.02291 0.000001000.00000 123 D43 0.09784 0.01063 0.000001000.00000 124 D44 -0.01955 0.00312 0.000001000.00000 125 D45 0.06619 0.01553 0.000001000.00000 126 D46 0.04427 0.00002 0.000001000.00000 127 D47 -0.04465 -0.00364 0.000001000.00000 128 D48 0.04183 0.03497 0.000001000.00000 129 D49 -0.08418 -0.00997 0.000001000.00000 130 D50 0.03906 -0.02115 0.000001000.00000 131 D51 0.05389 -0.04545 0.000001000.00000 132 D52 -0.01417 0.01066 0.000001000.00000 133 D53 0.00066 -0.01364 0.000001000.00000 134 D54 0.06724 -0.13140 0.000001000.00000 135 D55 0.08207 -0.15570 0.000001000.00000 136 D56 -0.00989 0.00801 0.000001000.00000 137 D57 -0.01948 0.02375 0.000001000.00000 138 D58 -0.03746 0.02379 0.000001000.00000 139 D59 -0.03154 0.10722 0.000001000.00000 140 D60 -0.04114 0.12296 0.000001000.00000 141 D61 -0.05912 0.12300 0.000001000.00000 142 D62 0.04009 -0.02997 0.000001000.00000 143 D63 0.03049 -0.01422 0.000001000.00000 144 D64 0.01251 -0.01418 0.000001000.00000 145 D65 0.00124 -0.01018 0.000001000.00000 146 D66 0.01531 -0.03262 0.000001000.00000 147 D67 -0.01452 0.01149 0.000001000.00000 148 D68 -0.00045 -0.01095 0.000001000.00000 149 D69 -0.06841 0.04653 0.000001000.00000 150 D70 0.01853 -0.00826 0.000001000.00000 151 D71 -0.06199 0.14825 0.000001000.00000 152 D72 -0.08170 0.07084 0.000001000.00000 153 D73 0.00524 0.01605 0.000001000.00000 154 D74 -0.07527 0.17256 0.000001000.00000 155 D75 0.06002 -0.03782 0.000001000.00000 156 D76 0.04110 -0.02544 0.000001000.00000 157 D77 0.04097 -0.03598 0.000001000.00000 158 D78 0.04607 -0.13099 0.000001000.00000 159 D79 0.02715 -0.11860 0.000001000.00000 160 D80 0.02701 -0.12914 0.000001000.00000 161 D81 -0.02639 0.01894 0.000001000.00000 162 D82 -0.04531 0.03132 0.000001000.00000 163 D83 -0.04544 0.02078 0.000001000.00000 164 D84 -0.05357 0.05440 0.000001000.00000 165 D85 -0.05642 0.02558 0.000001000.00000 166 D86 -0.07451 0.02632 0.000001000.00000 167 D87 0.00208 0.00059 0.000001000.00000 168 D88 0.00406 -0.01230 0.000001000.00000 169 D89 0.02653 -0.00350 0.000001000.00000 170 D90 0.00088 0.01556 0.000001000.00000 171 D91 0.00286 0.00267 0.000001000.00000 172 D92 0.02534 0.01147 0.000001000.00000 173 D93 -0.01209 0.01435 0.000001000.00000 174 D94 -0.01011 0.00146 0.000001000.00000 175 D95 0.01237 0.01026 0.000001000.00000 176 D96 0.07939 -0.05710 0.000001000.00000 177 D97 0.09232 -0.02559 0.000001000.00000 178 D98 0.07297 -0.03853 0.000001000.00000 RFO step: Lambda0=1.877532229D-05 Lambda=-2.16715847D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.680 Iteration 1 RMS(Cart)= 0.04418892 RMS(Int)= 0.00173047 Iteration 2 RMS(Cart)= 0.00145148 RMS(Int)= 0.00077341 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00077340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63794 -0.00076 0.00000 -0.00020 0.00102 2.63896 R2 2.63751 -0.00020 0.00000 -0.00109 -0.00021 2.63730 R3 2.00934 0.00008 0.00000 -0.00011 -0.00011 2.00923 R4 2.59604 -0.00043 0.00000 0.00047 -0.00030 2.59573 R5 2.80122 -0.00021 0.00000 0.00066 0.00029 2.80151 R6 4.30132 -0.00035 0.00000 -0.01241 -0.01333 4.28799 R7 2.00954 0.00002 0.00000 -0.00030 -0.00030 2.00924 R8 2.80158 -0.00057 0.00000 -0.00193 -0.00162 2.79997 R9 4.25690 0.00005 0.00000 0.01752 0.01683 4.27373 R10 2.25171 -0.00157 0.00000 -0.00056 0.00054 2.25224 R11 2.25337 -0.00158 0.00000 -0.00160 -0.00029 2.25308 R12 5.32055 0.00032 0.00000 -0.15807 -0.15805 5.16251 R13 4.70662 0.00160 0.00000 0.22407 0.22407 4.93069 R14 2.60341 -0.00664 0.00000 0.00048 0.00082 2.60423 R15 2.03010 -0.00013 0.00000 -0.00008 -0.00008 2.03002 R16 2.87417 0.00086 0.00000 -0.00192 -0.00238 2.87178 R17 2.63082 0.00425 0.00000 -0.00294 -0.00221 2.62861 R18 2.02803 -0.00001 0.00000 -0.00007 -0.00007 2.02796 R19 2.58100 0.00274 0.00000 -0.00007 0.00029 2.58129 R20 2.02774 0.00015 0.00000 0.00000 0.00000 2.02774 R21 2.02868 0.00028 0.00000 0.00020 0.00020 2.02888 R22 2.86928 -0.00103 0.00000 0.00165 0.00172 2.87100 R23 2.03548 0.00034 0.00000 0.00121 0.00109 2.03657 R24 2.04938 -0.00011 0.00000 0.00030 0.00030 2.04968 R25 2.95400 -0.00201 0.00000 0.00444 0.00320 2.95720 R26 2.04099 -0.00044 0.00000 -0.00003 -0.00041 2.04058 R27 2.05032 0.00005 0.00000 -0.00017 -0.00017 2.05015 A1 1.92789 -0.00131 0.00000 -0.00155 -0.00157 1.92632 A2 2.21344 0.00008 0.00000 -0.00201 -0.00213 2.21131 A3 2.09091 0.00008 0.00000 -0.00156 -0.00172 2.08919 A4 1.53608 0.00006 0.00000 0.01784 0.01868 1.55476 A5 1.87968 -0.00017 0.00000 0.00191 0.00245 1.88213 A6 1.88124 0.00018 0.00000 -0.00050 -0.00137 1.87987 A7 1.72605 -0.00025 0.00000 -0.01689 -0.01766 1.70839 A8 2.20394 0.00066 0.00000 0.00183 0.00183 2.20577 A9 1.89145 -0.00062 0.00000 -0.00199 -0.00195 1.88950 A10 1.85519 0.00028 0.00000 0.00918 0.00825 1.86345 A11 2.08965 -0.00009 0.00000 0.00159 0.00182 2.09147 A12 1.62532 -0.00059 0.00000 -0.02251 -0.02190 1.60343 A13 1.64575 0.00046 0.00000 0.01364 0.01331 1.65905 A14 1.85598 0.00132 0.00000 0.00282 0.00221 1.85819 A15 2.13697 -0.00103 0.00000 -0.00251 -0.00168 2.13530 A16 2.29003 -0.00030 0.00000 -0.00028 -0.00051 2.28952 A17 1.86479 0.00075 0.00000 -0.00082 -0.00161 1.86318 A18 2.13237 -0.00116 0.00000 -0.00053 0.00144 2.13381 A19 2.28527 0.00041 0.00000 0.00194 0.00063 2.28590 A20 1.00300 0.00017 0.00000 0.05485 0.05437 1.05737 A21 1.28184 -0.00002 0.00000 -0.07221 -0.07286 1.20897 A22 1.62790 0.00033 0.00000 0.00581 0.00636 1.63425 A23 1.71204 0.00018 0.00000 0.00144 0.00154 1.71359 A24 1.72467 -0.00038 0.00000 -0.00620 -0.00709 1.71757 A25 2.09923 -0.00090 0.00000 -0.00110 -0.00089 2.09833 A26 2.09907 0.00021 0.00000 -0.00105 -0.00115 2.09792 A27 2.01499 0.00062 0.00000 0.00163 0.00161 2.01660 A28 2.07739 0.00028 0.00000 0.00137 0.00103 2.07842 A29 2.09580 -0.00113 0.00000 0.00117 0.00135 2.09714 A30 2.07948 0.00089 0.00000 -0.00093 -0.00088 2.07859 A31 2.07617 -0.00086 0.00000 0.00048 0.00017 2.07634 A32 2.08179 0.00070 0.00000 -0.00040 -0.00037 2.08142 A33 2.10013 0.00018 0.00000 -0.00148 -0.00134 2.09879 A34 1.67115 -0.00102 0.00000 -0.01076 -0.01029 1.66086 A35 1.71670 0.00024 0.00000 -0.00529 -0.00532 1.71138 A36 1.69741 0.00060 0.00000 0.01663 0.01577 1.71318 A37 2.09083 0.00070 0.00000 0.00058 0.00067 2.09150 A38 2.08378 -0.00076 0.00000 0.00135 0.00121 2.08499 A39 2.02955 0.00014 0.00000 -0.00199 -0.00178 2.02777 A40 1.94178 0.00006 0.00000 0.00203 0.00268 1.94446 A41 1.85389 -0.00017 0.00000 -0.00158 -0.00213 1.85176 A42 1.96255 0.00113 0.00000 -0.00255 -0.00231 1.96023 A43 1.85736 0.00027 0.00000 -0.00408 -0.00323 1.85413 A44 1.94003 -0.00088 0.00000 0.00791 0.00598 1.94601 A45 1.90270 -0.00043 0.00000 -0.00245 -0.00160 1.90110 A46 2.12602 -0.00046 0.00000 0.03091 0.02948 2.15550 A47 1.95851 0.00003 0.00000 0.00286 0.00282 1.96133 A48 1.93421 -0.00018 0.00000 0.00538 0.00680 1.94101 A49 1.84951 0.00042 0.00000 -0.00419 -0.00474 1.84478 A50 1.95510 -0.00021 0.00000 0.00244 -0.00016 1.95495 A51 1.90057 -0.00036 0.00000 -0.00368 -0.00270 1.89787 A52 1.85978 0.00036 0.00000 -0.00381 -0.00288 1.85690 A53 2.21110 -0.00037 0.00000 -0.03338 -0.03566 2.17544 D1 -0.09064 -0.00017 0.00000 -0.01142 -0.01104 -0.10168 D2 3.07029 -0.00010 0.00000 -0.01299 -0.01217 3.05812 D3 0.05576 0.00011 0.00000 0.03134 0.03095 0.08671 D4 -3.12336 0.00036 0.00000 0.04602 0.04512 -3.07824 D5 -0.06230 0.00019 0.00000 0.02629 0.02624 -0.03606 D6 2.61005 0.00000 0.00000 0.02975 0.03036 2.64041 D7 -1.92208 0.00039 0.00000 0.04781 0.04774 -1.87435 D8 -2.73166 0.00018 0.00000 0.03023 0.02957 -2.70209 D9 -0.05931 -0.00002 0.00000 0.03370 0.03370 -0.02562 D10 1.69175 0.00038 0.00000 0.05175 0.05107 1.74282 D11 1.70439 0.00045 0.00000 0.04876 0.04908 1.75348 D12 -1.90644 0.00026 0.00000 0.05222 0.05321 -1.85324 D13 -0.15539 0.00066 0.00000 0.07028 0.07058 -0.08480 D14 -2.70374 -0.00008 0.00000 -0.03662 -0.03700 -2.74074 D15 0.47990 -0.00032 0.00000 -0.05298 -0.05289 0.42701 D16 0.00482 -0.00006 0.00000 -0.04047 -0.04031 -0.03549 D17 -3.09472 -0.00030 0.00000 -0.05684 -0.05619 3.13227 D18 1.95948 -0.00001 0.00000 -0.04734 -0.04822 1.91125 D19 -1.14007 -0.00025 0.00000 -0.06370 -0.06411 -1.20417 D20 1.37041 0.00024 0.00000 -0.06207 -0.06183 1.30857 D21 -0.74675 -0.00029 0.00000 -0.05907 -0.05913 -0.80588 D22 -2.80673 -0.00063 0.00000 -0.05972 -0.05977 -2.86650 D23 -0.86739 0.00009 0.00000 -0.06661 -0.06649 -0.93389 D24 -2.98455 -0.00044 0.00000 -0.06360 -0.06379 -3.04834 D25 1.23865 -0.00078 0.00000 -0.06426 -0.06443 1.17422 D26 -2.82081 0.00032 0.00000 -0.06163 -0.06165 -2.88246 D27 1.34522 -0.00021 0.00000 -0.05863 -0.05894 1.28627 D28 -0.71476 -0.00055 0.00000 -0.05928 -0.05959 -0.77435 D29 0.09285 0.00017 0.00000 -0.01501 -0.01524 0.07761 D30 -3.07045 0.00009 0.00000 -0.01327 -0.01398 -3.08443 D31 2.80120 0.00025 0.00000 -0.01165 -0.01134 2.78986 D32 -0.36209 0.00016 0.00000 -0.00991 -0.01008 -0.37217 D33 -1.80517 -0.00018 0.00000 -0.02960 -0.02874 -1.83391 D34 1.31472 -0.00027 0.00000 -0.02786 -0.02748 1.28724 D35 1.14415 0.00094 0.00000 -0.06332 -0.06367 1.08048 D36 -3.02349 0.00011 0.00000 -0.06305 -0.06304 -3.08653 D37 -0.97323 0.00071 0.00000 -0.06250 -0.06269 -1.03593 D38 -1.11248 0.00038 0.00000 -0.05865 -0.05895 -1.17143 D39 1.00307 -0.00045 0.00000 -0.05838 -0.05832 0.94474 D40 3.05332 0.00015 0.00000 -0.05783 -0.05798 2.99534 D41 3.07385 0.00049 0.00000 -0.05903 -0.05946 3.01440 D42 -1.09378 -0.00034 0.00000 -0.05877 -0.05883 -1.15261 D43 0.95648 0.00026 0.00000 -0.05821 -0.05849 0.89799 D44 1.32936 0.00015 0.00000 0.04169 0.04176 1.37112 D45 -1.78755 0.00022 0.00000 0.03965 0.04029 -1.74727 D46 -1.56995 -0.00019 0.00000 0.06060 0.06091 -1.50904 D47 1.52409 0.00012 0.00000 0.07911 0.07884 1.60293 D48 1.15540 -0.00002 0.00000 -0.08262 -0.08320 1.07220 D49 -0.69642 0.00009 0.00000 -0.09683 -0.09523 -0.79165 D50 -1.19345 0.00029 0.00000 0.00672 0.00770 -1.18575 D51 1.68308 0.00061 0.00000 0.01342 0.01399 1.69706 D52 -2.96218 0.00003 0.00000 0.00170 0.00219 -2.95999 D53 -0.08566 0.00036 0.00000 0.00840 0.00848 -0.07718 D54 0.59006 0.00009 0.00000 0.00281 0.00304 0.59310 D55 -2.81661 0.00041 0.00000 0.00951 0.00933 -2.80728 D56 -0.94702 -0.00015 0.00000 -0.02741 -0.02591 -0.97293 D57 -2.96124 -0.00040 0.00000 -0.02270 -0.02222 -2.98346 D58 1.24211 -0.00040 0.00000 -0.01727 -0.01763 1.22448 D59 -2.67586 -0.00036 0.00000 -0.03022 -0.02879 -2.70465 D60 1.59312 -0.00061 0.00000 -0.02551 -0.02510 1.56802 D61 -0.48672 -0.00061 0.00000 -0.02008 -0.02051 -0.50723 D62 0.85748 0.00003 0.00000 -0.02858 -0.02745 0.83003 D63 -1.15673 -0.00022 0.00000 -0.02388 -0.02376 -1.18049 D64 3.04661 -0.00022 0.00000 -0.01844 -0.01917 3.02744 D65 -0.01799 -0.00040 0.00000 0.00796 0.00806 -0.00993 D66 2.88568 -0.00029 0.00000 0.00122 0.00081 2.88649 D67 -2.89701 -0.00041 0.00000 0.00101 0.00150 -2.89552 D68 0.00665 -0.00030 0.00000 -0.00574 -0.00575 0.00091 D69 1.15158 0.00040 0.00000 0.01500 0.01400 1.16558 D70 2.95037 0.00022 0.00000 0.00234 0.00164 2.95202 D71 -0.62301 0.00047 0.00000 0.00170 0.00145 -0.62155 D72 -1.74953 0.00022 0.00000 0.02167 0.02118 -1.72835 D73 0.04927 0.00004 0.00000 0.00900 0.00882 0.05809 D74 2.75907 0.00029 0.00000 0.00836 0.00863 2.76770 D75 -1.10661 0.00047 0.00000 -0.01760 -0.01734 -1.12395 D76 1.09350 0.00006 0.00000 -0.00796 -0.00998 1.08351 D77 3.10432 0.00062 0.00000 -0.01210 -0.01267 3.09166 D78 0.65292 -0.00055 0.00000 -0.01995 -0.01966 0.63326 D79 2.85303 -0.00095 0.00000 -0.01031 -0.01231 2.84072 D80 -1.41934 -0.00039 0.00000 -0.01446 -0.01499 -1.43432 D81 -2.90571 -0.00017 0.00000 -0.01999 -0.01929 -2.92500 D82 -0.70560 -0.00057 0.00000 -0.01035 -0.01193 -0.71753 D83 1.30522 -0.00001 0.00000 -0.01449 -0.01461 1.29061 D84 0.19230 0.00059 0.00000 0.06929 0.07094 0.26324 D85 2.20437 0.00057 0.00000 0.06613 0.06793 2.27230 D86 -2.00933 -0.00027 0.00000 0.06505 0.06732 -1.94201 D87 -0.10497 -0.00025 0.00000 0.02668 0.02676 -0.07821 D88 -2.29369 0.00014 0.00000 0.01531 0.01554 -2.27815 D89 1.93695 0.00005 0.00000 0.02088 0.02089 1.95784 D90 2.08512 0.00001 0.00000 0.03361 0.03325 2.11837 D91 -0.10360 0.00040 0.00000 0.02224 0.02203 -0.08157 D92 -2.15615 0.00031 0.00000 0.02781 0.02737 -2.12877 D93 -2.15607 -0.00044 0.00000 0.03175 0.03182 -2.12425 D94 1.93840 -0.00005 0.00000 0.02039 0.02060 1.95899 D95 -0.11415 -0.00014 0.00000 0.02596 0.02594 -0.08821 D96 -0.61106 0.00015 0.00000 0.08645 0.08494 -0.52612 D97 1.59095 -0.00012 0.00000 0.09630 0.09391 1.68485 D98 -2.61547 -0.00045 0.00000 0.09081 0.08874 -2.52673 Item Value Threshold Converged? Maximum Force 0.006644 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.250189 0.001800 NO RMS Displacement 0.044789 0.001200 NO Predicted change in Energy=-8.151213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.936089 -0.046095 0.416544 2 6 0 0.320061 0.713643 -1.049555 3 1 0 0.010486 1.387557 -1.811448 4 6 0 0.330283 -0.658039 -1.121450 5 1 0 0.000253 -1.249080 -1.941351 6 6 0 1.406336 -1.161350 -0.235923 7 6 0 1.368706 1.125726 -0.086060 8 8 0 1.801830 -2.266985 -0.031889 9 8 0 1.715351 2.207182 0.277013 10 6 0 -1.363115 -1.392500 0.185310 11 6 0 -2.332398 -0.764582 -0.566597 12 6 0 -2.388637 0.625267 -0.572712 13 6 0 -1.487825 1.327072 0.176859 14 1 0 -1.193498 -2.447679 0.076617 15 1 0 -2.873441 -1.312020 -1.314415 16 1 0 -2.971711 1.123222 -1.323356 17 1 0 -1.401294 2.389813 0.051194 18 6 0 -0.905983 -0.787586 1.502330 19 1 0 0.093694 -1.102062 1.753720 20 1 0 -1.555381 -1.202764 2.265454 21 6 0 -1.037504 0.771689 1.517360 22 1 0 -0.130405 1.251100 1.854058 23 1 0 -1.811451 1.049390 2.225093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.310453 0.000000 3 H 3.275249 1.063240 0.000000 4 C 2.306190 1.373603 2.182391 0.000000 5 H 3.279375 2.179417 2.639855 1.063243 0.000000 6 C 1.396475 2.314647 3.305693 1.481679 2.212070 7 C 1.395600 1.482495 2.211398 2.309150 3.309754 8 O 2.269684 3.480722 4.442006 2.437478 2.815645 9 O 2.268359 2.436653 2.817805 3.476149 4.450669 10 C 3.570857 2.965436 3.688162 2.261559 2.530223 11 C 4.438780 3.074726 3.416206 2.721963 2.750627 12 C 4.486938 2.751769 2.805592 3.056225 3.330637 13 C 3.696786 2.269106 2.490374 2.988610 3.652089 14 H 3.959479 3.681451 4.441104 2.638197 2.633226 15 H 5.265963 3.791032 3.981431 3.275481 2.941960 16 H 5.336764 3.328436 3.033415 3.757236 3.852571 17 H 4.147922 2.642775 2.543045 3.696330 4.379054 18 C 3.131472 3.204527 4.068451 2.903335 3.590707 19 H 2.509486 3.347592 4.349201 2.918857 3.699175 20 H 4.116638 4.263705 5.077680 3.914533 4.485460 21 C 3.274572 2.904377 3.543804 3.298224 4.138011 22 H 2.831883 2.987097 3.670751 3.565206 4.546768 23 H 4.302905 3.921656 4.441562 4.324544 5.091609 6 7 8 9 10 6 C 0.000000 7 C 2.292289 0.000000 8 O 1.191836 3.420674 0.000000 9 O 3.421345 1.192281 4.485651 0.000000 10 C 2.810823 3.725312 3.290710 4.737412 0.000000 11 C 3.774242 4.183581 4.431136 5.091889 1.378098 12 C 4.207998 3.821638 5.120314 4.479644 2.386980 13 C 3.839115 2.875663 4.876746 3.323397 2.722443 14 H 2.917441 4.400066 3.002735 5.492659 1.074238 15 H 4.416146 5.044529 4.941152 5.997870 2.129962 16 H 5.056588 4.513328 5.995672 5.069981 3.345521 17 H 4.536076 3.047894 5.652669 3.130148 3.784883 18 C 2.916855 3.370157 3.445969 4.164305 1.519681 19 H 2.384370 3.158082 2.731880 3.970079 2.160221 20 H 3.876902 4.416081 4.204903 5.126336 2.097610 21 C 3.575332 2.913099 4.437965 3.343249 2.562049 22 H 3.542529 2.455018 4.434777 2.609211 3.360493 23 H 4.614989 3.932004 5.398898 4.192115 3.213183 11 12 13 14 15 11 C 0.000000 12 C 1.391000 0.000000 13 C 2.375089 1.365961 0.000000 14 H 2.131579 3.360503 3.787535 0.000000 15 H 1.073149 2.130315 3.332963 2.459044 0.000000 16 H 2.131950 1.073033 2.119933 4.227682 2.437241 17 H 3.346466 2.116065 1.073638 4.842020 4.211375 18 C 2.513095 2.915513 2.562653 2.207086 3.475626 19 H 3.373972 3.815484 3.299755 2.506038 4.273339 20 H 2.969221 3.477241 3.281290 2.543969 3.816371 21 C 2.894781 2.493071 1.519270 3.530497 3.966291 22 H 3.843347 3.373499 2.159018 4.239155 4.912541 23 H 3.369779 2.888033 2.092152 4.150579 4.385453 16 17 18 19 20 16 H 0.000000 17 H 2.441281 0.000000 18 C 3.987846 3.528030 0.000000 19 H 4.880265 4.162544 1.077705 0.000000 20 H 4.505082 4.222950 1.084642 1.729584 0.000000 21 C 3.454620 2.213665 1.564885 2.201458 2.174007 22 H 4.264427 2.482367 2.209406 2.365937 2.867272 23 H 3.734051 2.586658 2.171806 2.912132 2.267024 21 22 23 21 C 0.000000 22 H 1.079828 0.000000 23 H 1.084895 1.733283 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.981291 -0.096665 0.373417 2 6 0 -0.349570 -0.664488 -1.160616 3 1 0 -0.018558 -1.262053 -1.975372 4 6 0 -0.423018 0.706685 -1.124891 5 1 0 -0.129795 1.374342 -1.898674 6 6 0 -1.510461 1.089271 -0.194049 7 6 0 -1.367084 -1.198336 -0.223886 8 8 0 -1.953437 2.156201 0.099044 9 8 0 -1.659918 -2.319632 0.056250 10 6 0 1.250328 1.414828 0.221620 11 6 0 2.238345 0.892814 -0.584902 12 6 0 2.357677 -0.488254 -0.700189 13 6 0 1.498520 -1.287157 -0.000579 14 1 0 1.031631 2.466285 0.197186 15 1 0 2.745172 1.521203 -1.291940 16 1 0 2.954012 -0.898804 -1.492170 17 1 0 1.458966 -2.339765 -0.208301 18 6 0 0.836568 0.688808 1.490923 19 1 0 -0.173383 0.936192 1.774202 20 1 0 1.475255 1.072967 2.278926 21 6 0 1.039052 -0.859154 1.382854 22 1 0 0.158687 -1.404751 1.688319 23 1 0 1.833027 -1.154960 2.060423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2031123 0.8993817 0.6851188 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9070726960 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999320 0.023731 -0.001107 0.028215 Ang= 4.23 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603204019 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000171318 -0.000597662 0.000740193 2 6 0.000468504 -0.000529985 -0.000160128 3 1 -0.000356698 -0.000083502 -0.000063722 4 6 -0.000948822 0.000705635 0.000462464 5 1 0.000074206 -0.000413084 0.000145555 6 6 0.000672200 0.000176002 -0.000668442 7 6 -0.000724273 0.001007806 0.000043939 8 8 -0.000361403 0.001831709 -0.000325897 9 8 0.000350726 -0.001829777 -0.000695248 10 6 -0.003744291 0.002358830 -0.004431703 11 6 0.004837809 -0.008584824 0.004204968 12 6 -0.001007001 0.002580219 -0.002565872 13 6 0.003052813 0.003006565 0.002739089 14 1 -0.000327769 0.000172287 -0.000900798 15 1 -0.000067064 -0.001138692 0.000882393 16 1 0.000173811 0.000335207 -0.000159103 17 1 0.000036583 0.000351674 0.000732041 18 6 -0.001356559 0.002891814 -0.000854513 19 1 -0.000057174 0.000086235 0.000769988 20 1 -0.000306246 0.001089886 0.000261413 21 6 -0.000589275 -0.002010653 -0.000342516 22 1 -0.000136755 -0.000756346 -0.000349526 23 1 0.000145359 -0.000649341 0.000535427 ------------------------------------------------------------------- Cartesian Forces: Max 0.008584824 RMS 0.001826717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007606769 RMS 0.000899415 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 29 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 --- -0.07098 -0.00312 0.00162 0.00669 0.01347 Eigenvalues --- 0.01539 0.01753 0.01986 0.02118 0.02297 Eigenvalues --- 0.02534 0.02936 0.03066 0.03171 0.03473 Eigenvalues --- 0.03642 0.03737 0.04704 0.04893 0.05223 Eigenvalues --- 0.05475 0.06406 0.06889 0.06973 0.07094 Eigenvalues --- 0.07440 0.07877 0.08829 0.09455 0.09771 Eigenvalues --- 0.10589 0.10890 0.11839 0.14489 0.15421 Eigenvalues --- 0.15772 0.17214 0.18913 0.19360 0.19519 Eigenvalues --- 0.22717 0.23677 0.25245 0.27823 0.29323 Eigenvalues --- 0.30298 0.32804 0.33983 0.34633 0.35827 Eigenvalues --- 0.35830 0.35884 0.35902 0.36001 0.36040 Eigenvalues --- 0.37065 0.37079 0.40287 0.42184 0.54644 Eigenvalues --- 0.56954 1.01402 1.021571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.53473 0.51031 0.20192 0.16894 -0.16138 D71 D54 D78 D80 D6 1 0.14605 -0.13292 -0.13240 -0.12992 0.12723 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04964 0.01357 0.00100 -0.07098 2 R2 0.05333 0.00874 -0.00103 -0.00312 3 R3 0.00371 -0.00455 -0.00001 0.00162 4 R4 0.02596 -0.10492 0.00067 0.00669 5 R5 0.00677 -0.00701 0.00007 0.01347 6 R6 -0.34415 0.51031 -0.00047 0.01539 7 R7 0.00371 -0.00567 0.00033 0.01753 8 R8 0.00497 -0.00320 0.00018 0.01986 9 R9 -0.39140 0.53473 -0.00003 0.02118 10 R10 0.00777 -0.00251 -0.00009 0.02297 11 R11 0.00216 -0.00286 0.00023 0.02534 12 R12 0.28635 0.05063 0.00031 0.02936 13 R13 0.27374 0.04608 0.00027 0.03066 14 R14 0.04355 -0.08366 -0.00037 0.03171 15 R15 0.00116 -0.00231 0.00016 0.03473 16 R16 0.00586 -0.00660 -0.00040 0.03642 17 R17 -0.23157 0.20192 -0.00015 0.03737 18 R18 -0.00040 0.00337 0.00031 0.04704 19 R19 0.05064 -0.10685 -0.00026 0.04893 20 R20 -0.00037 0.00384 0.00026 0.05223 21 R21 0.00129 -0.00424 0.00023 0.05475 22 R22 0.00821 0.00598 -0.00010 0.06406 23 R23 -0.00089 0.00047 -0.00025 0.06889 24 R24 -0.00068 0.00232 0.00100 0.06973 25 R25 -0.17421 0.03872 0.00000 0.07094 26 R26 -0.00409 0.00122 0.00007 0.07440 27 R27 -0.00073 0.00208 -0.00004 0.07877 28 A1 0.03781 -0.02562 -0.00042 0.08829 29 A2 0.02856 0.04177 0.00029 0.09455 30 A3 -0.10363 -0.00434 -0.00055 0.09771 31 A4 0.00244 -0.08558 -0.00049 0.10589 32 A5 0.01721 0.02066 -0.00187 0.10890 33 A6 0.03775 -0.00726 0.00020 0.11839 34 A7 0.07587 -0.02734 -0.00075 0.14489 35 A8 0.02299 0.03677 -0.00018 0.15421 36 A9 0.02494 0.01233 -0.00059 0.15772 37 A10 0.01226 -0.00165 -0.00331 0.17214 38 A11 -0.10199 0.00757 0.00112 0.18913 39 A12 0.01653 -0.08579 -0.00057 0.19360 40 A13 0.08179 -0.03104 0.00083 0.19519 41 A14 -0.04951 -0.00035 -0.00273 0.22717 42 A15 0.04830 -0.01474 -0.00027 0.23677 43 A16 -0.00009 0.01493 0.00050 0.25245 44 A17 -0.04580 -0.00294 -0.00054 0.27823 45 A18 0.04361 -0.00668 -0.00240 0.29323 46 A19 0.00046 0.00948 0.00436 0.30298 47 A20 -0.06936 0.04266 0.00013 0.32804 48 A21 -0.06650 0.03250 -0.00056 0.33983 49 A22 0.02914 -0.05418 -0.00017 0.34633 50 A23 0.02516 -0.00252 -0.00031 0.35827 51 A24 0.02869 -0.06995 0.00000 0.35830 52 A25 0.05109 0.01478 -0.00029 0.35884 53 A26 -0.11993 0.03188 0.00016 0.35902 54 A27 0.03529 0.00394 0.00053 0.36001 55 A28 0.04068 0.00905 0.00013 0.36040 56 A29 -0.01447 0.00092 0.00065 0.37065 57 A30 -0.02170 -0.01595 -0.00030 0.37079 58 A31 0.04543 0.01834 -0.00859 0.40287 59 A32 -0.02397 -0.01755 0.00219 0.42184 60 A33 -0.01733 -0.00526 -0.00070 0.54644 61 A34 0.00881 -0.05033 0.00032 0.56954 62 A35 0.06120 -0.02133 -0.00250 1.01402 63 A36 0.01426 -0.06869 -0.00106 1.02157 64 A37 0.04991 0.00831 0.000001000.00000 65 A38 -0.12056 0.03648 0.000001000.00000 66 A39 0.03510 0.01410 0.000001000.00000 67 A40 0.00195 -0.00233 0.000001000.00000 68 A41 -0.00587 -0.02352 0.000001000.00000 69 A42 0.03844 0.02286 0.000001000.00000 70 A43 0.00949 -0.00146 0.000001000.00000 71 A44 -0.04420 0.00005 0.000001000.00000 72 A45 0.00065 0.00187 0.000001000.00000 73 A46 -0.07689 0.05904 0.000001000.00000 74 A47 0.02878 0.02755 0.000001000.00000 75 A48 0.00164 -0.00540 0.000001000.00000 76 A49 0.00512 -0.01320 0.000001000.00000 77 A50 -0.03495 -0.00207 0.000001000.00000 78 A51 0.00093 -0.00764 0.000001000.00000 79 A52 -0.00068 -0.00176 0.000001000.00000 80 A53 -0.07258 0.06314 0.000001000.00000 81 D1 -0.14117 0.03902 0.000001000.00000 82 D2 -0.07474 0.04682 0.000001000.00000 83 D3 0.14684 -0.03769 0.000001000.00000 84 D4 0.07782 -0.04281 0.000001000.00000 85 D5 -0.00002 -0.00133 0.000001000.00000 86 D6 -0.15000 0.12723 0.000001000.00000 87 D7 -0.04444 0.09649 0.000001000.00000 88 D8 0.15738 -0.12690 0.000001000.00000 89 D9 0.00740 0.00166 0.000001000.00000 90 D10 0.11296 -0.02908 0.000001000.00000 91 D11 0.04883 -0.10157 0.000001000.00000 92 D12 -0.10115 0.02699 0.000001000.00000 93 D13 0.00441 -0.00375 0.000001000.00000 94 D14 0.01290 -0.10910 0.000001000.00000 95 D15 0.08951 -0.10303 0.000001000.00000 96 D16 -0.09213 0.02028 0.000001000.00000 97 D17 -0.01552 0.02634 0.000001000.00000 98 D18 -0.01598 0.00714 0.000001000.00000 99 D19 0.06063 0.01320 0.000001000.00000 100 D20 0.09697 0.00707 0.000001000.00000 101 D21 0.03204 0.01367 0.000001000.00000 102 D22 -0.02231 0.02038 0.000001000.00000 103 D23 0.05649 -0.00234 0.000001000.00000 104 D24 -0.00844 0.00426 0.000001000.00000 105 D25 -0.06279 0.01097 0.000001000.00000 106 D26 -0.00284 -0.01187 0.000001000.00000 107 D27 -0.06776 -0.00527 0.000001000.00000 108 D28 -0.12212 0.00144 0.000001000.00000 109 D29 0.07810 -0.02307 0.000001000.00000 110 D30 0.00414 -0.03228 0.000001000.00000 111 D31 -0.02420 0.10463 0.000001000.00000 112 D32 -0.09815 0.09542 0.000001000.00000 113 D33 0.02847 -0.01205 0.000001000.00000 114 D34 -0.04548 -0.02126 0.000001000.00000 115 D35 -0.06793 0.01410 0.000001000.00000 116 D36 -0.00558 0.01762 0.000001000.00000 117 D37 0.04401 0.00439 0.000001000.00000 118 D38 -0.10319 0.01030 0.000001000.00000 119 D39 -0.04083 0.01381 0.000001000.00000 120 D40 0.00876 0.00058 0.000001000.00000 121 D41 -0.00970 0.01584 0.000001000.00000 122 D42 0.05266 0.01936 0.000001000.00000 123 D43 0.10225 0.00613 0.000001000.00000 124 D44 -0.02306 0.00650 0.000001000.00000 125 D45 0.06194 0.01675 0.000001000.00000 126 D46 0.03233 0.00123 0.000001000.00000 127 D47 -0.05565 -0.00554 0.000001000.00000 128 D48 0.05100 0.02368 0.000001000.00000 129 D49 -0.07229 -0.02171 0.000001000.00000 130 D50 0.04047 -0.02396 0.000001000.00000 131 D51 0.05708 -0.05242 0.000001000.00000 132 D52 -0.01619 0.00919 0.000001000.00000 133 D53 0.00042 -0.01927 0.000001000.00000 134 D54 0.06931 -0.13292 0.000001000.00000 135 D55 0.08592 -0.16138 0.000001000.00000 136 D56 -0.01069 0.00606 0.000001000.00000 137 D57 -0.01959 0.02234 0.000001000.00000 138 D58 -0.03807 0.02213 0.000001000.00000 139 D59 -0.03346 0.10526 0.000001000.00000 140 D60 -0.04237 0.12155 0.000001000.00000 141 D61 -0.06085 0.12134 0.000001000.00000 142 D62 0.04243 -0.03256 0.000001000.00000 143 D63 0.03352 -0.01627 0.000001000.00000 144 D64 0.01504 -0.01648 0.000001000.00000 145 D65 0.00174 -0.00688 0.000001000.00000 146 D66 0.01800 -0.02783 0.000001000.00000 147 D67 -0.01565 0.01879 0.000001000.00000 148 D68 0.00061 -0.00216 0.000001000.00000 149 D69 -0.06913 0.04357 0.000001000.00000 150 D70 0.01890 -0.01019 0.000001000.00000 151 D71 -0.06495 0.14605 0.000001000.00000 152 D72 -0.08473 0.06645 0.000001000.00000 153 D73 0.00331 0.01270 0.000001000.00000 154 D74 -0.08054 0.16894 0.000001000.00000 155 D75 0.06120 -0.04109 0.000001000.00000 156 D76 0.03840 -0.02649 0.000001000.00000 157 D77 0.04127 -0.03861 0.000001000.00000 158 D78 0.04970 -0.13240 0.000001000.00000 159 D79 0.02691 -0.11780 0.000001000.00000 160 D80 0.02977 -0.12992 0.000001000.00000 161 D81 -0.02576 0.01663 0.000001000.00000 162 D82 -0.04856 0.03123 0.000001000.00000 163 D83 -0.04569 0.01911 0.000001000.00000 164 D84 -0.06395 0.06175 0.000001000.00000 165 D85 -0.06452 0.03182 0.000001000.00000 166 D86 -0.08210 0.03321 0.000001000.00000 167 D87 0.00234 0.00408 0.000001000.00000 168 D88 0.00521 -0.00902 0.000001000.00000 169 D89 0.02610 -0.00082 0.000001000.00000 170 D90 0.00006 0.01890 0.000001000.00000 171 D91 0.00293 0.00580 0.000001000.00000 172 D92 0.02382 0.01400 0.000001000.00000 173 D93 -0.01377 0.01829 0.000001000.00000 174 D94 -0.01090 0.00519 0.000001000.00000 175 D95 0.00999 0.01339 0.000001000.00000 176 D96 0.06844 -0.04988 0.000001000.00000 177 D97 0.08068 -0.01904 0.000001000.00000 178 D98 0.06193 -0.03056 0.000001000.00000 RFO step: Lambda0=1.402426682D-05 Lambda=-3.48453375D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04811035 RMS(Int)= 0.00281571 Iteration 2 RMS(Cart)= 0.00285782 RMS(Int)= 0.00116761 Iteration 3 RMS(Cart)= 0.00001177 RMS(Int)= 0.00116756 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00116756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63896 -0.00103 0.00000 -0.00343 -0.00463 2.63432 R2 2.63730 -0.00051 0.00000 -0.00201 -0.00348 2.63383 R3 2.00923 0.00010 0.00000 0.00106 0.00106 2.01029 R4 2.59573 -0.00028 0.00000 -0.00969 -0.00922 2.58651 R5 2.80151 -0.00023 0.00000 -0.00645 -0.00613 2.79538 R6 4.28799 -0.00051 0.00000 -0.02422 -0.02422 4.26377 R7 2.00924 0.00009 0.00000 0.00092 0.00092 2.01016 R8 2.79997 -0.00038 0.00000 0.00115 0.00164 2.80161 R9 4.27373 -0.00009 0.00000 -0.01738 -0.01683 4.25690 R10 2.25224 -0.00187 0.00000 -0.00176 -0.00328 2.24896 R11 2.25308 -0.00176 0.00000 -0.00206 -0.00320 2.24988 R12 5.16251 0.00024 0.00000 0.18613 0.18658 5.34908 R13 4.93069 0.00033 0.00000 -0.14966 -0.14897 4.78173 R14 2.60423 -0.00761 0.00000 -0.03694 -0.03691 2.56732 R15 2.03002 -0.00013 0.00000 -0.00028 -0.00028 2.02974 R16 2.87178 0.00089 0.00000 0.00086 0.00035 2.87213 R17 2.62861 0.00526 0.00000 0.04241 0.04233 2.67094 R18 2.02796 0.00000 0.00000 0.00013 0.00013 2.02809 R19 2.58129 0.00269 0.00000 0.02216 0.02205 2.60334 R20 2.02774 0.00017 0.00000 0.00053 0.00053 2.02827 R21 2.02888 0.00027 0.00000 0.00167 0.00167 2.03056 R22 2.87100 -0.00104 0.00000 -0.00409 -0.00452 2.86649 R23 2.03657 0.00022 0.00000 0.00293 0.00317 2.03974 R24 2.04968 -0.00005 0.00000 -0.00004 -0.00004 2.04964 R25 2.95720 -0.00274 0.00000 -0.03723 -0.03597 2.92123 R26 2.04058 -0.00046 0.00000 -0.00281 -0.00259 2.03799 R27 2.05015 0.00008 0.00000 0.00086 0.00086 2.05102 A1 1.92632 -0.00082 0.00000 -0.00853 -0.00813 1.91819 A2 2.21131 0.00008 0.00000 -0.00469 -0.00469 2.20662 A3 2.08919 0.00004 0.00000 0.00110 0.00146 2.09065 A4 1.55476 0.00014 0.00000 0.01489 0.01523 1.57000 A5 1.88213 -0.00010 0.00000 0.00305 0.00285 1.88498 A6 1.87987 0.00019 0.00000 0.00280 0.00257 1.88245 A7 1.70839 -0.00043 0.00000 -0.01944 -0.01990 1.68849 A8 2.20577 0.00073 0.00000 0.00026 0.00036 2.20614 A9 1.88950 -0.00067 0.00000 -0.00547 -0.00618 1.88332 A10 1.86345 0.00024 0.00000 0.00791 0.00713 1.87057 A11 2.09147 -0.00013 0.00000 -0.00471 -0.00428 2.08719 A12 1.60343 -0.00049 0.00000 -0.00557 -0.00510 1.59833 A13 1.65905 0.00043 0.00000 0.02103 0.02123 1.68028 A14 1.85819 0.00105 0.00000 0.00643 0.00672 1.86491 A15 2.13530 -0.00084 0.00000 -0.00493 -0.00788 2.12742 A16 2.28952 -0.00021 0.00000 -0.00109 0.00133 2.29086 A17 1.86318 0.00051 0.00000 0.00460 0.00473 1.86791 A18 2.13381 -0.00091 0.00000 -0.00290 -0.00513 2.12868 A19 2.28590 0.00040 0.00000 -0.00214 -0.00023 2.28567 A20 1.05737 0.00005 0.00000 0.03152 0.02899 1.08636 A21 1.20897 0.00012 0.00000 -0.02246 -0.02449 1.18449 A22 1.63425 0.00043 0.00000 0.00080 0.00207 1.63633 A23 1.71359 0.00016 0.00000 -0.00447 -0.00364 1.70995 A24 1.71757 -0.00041 0.00000 0.02752 0.02469 1.74226 A25 2.09833 -0.00095 0.00000 -0.00441 -0.00478 2.09355 A26 2.09792 0.00015 0.00000 -0.01645 -0.01618 2.08174 A27 2.01660 0.00071 0.00000 0.01129 0.01136 2.02796 A28 2.07842 0.00029 0.00000 -0.00877 -0.00943 2.06899 A29 2.09714 -0.00132 0.00000 -0.01078 -0.01092 2.08623 A30 2.07859 0.00105 0.00000 0.00951 0.00950 2.08810 A31 2.07634 -0.00104 0.00000 -0.00111 -0.00158 2.07475 A32 2.08142 0.00084 0.00000 0.00847 0.00879 2.09021 A33 2.09879 0.00022 0.00000 -0.00417 -0.00398 2.09481 A34 1.66086 -0.00095 0.00000 -0.00642 -0.00527 1.65558 A35 1.71138 0.00024 0.00000 0.01599 0.01640 1.72778 A36 1.71318 0.00056 0.00000 -0.01159 -0.01349 1.69969 A37 2.09150 0.00078 0.00000 0.00223 0.00217 2.09366 A38 2.08499 -0.00093 0.00000 0.00054 0.00028 2.08527 A39 2.02777 0.00022 0.00000 -0.00186 -0.00142 2.02635 A40 1.94446 -0.00017 0.00000 -0.01037 -0.01334 1.93113 A41 1.85176 -0.00010 0.00000 -0.00027 0.00223 1.85398 A42 1.96023 0.00136 0.00000 0.02046 0.01778 1.97802 A43 1.85413 0.00037 0.00000 0.00678 0.00579 1.85992 A44 1.94601 -0.00095 0.00000 0.00099 0.00582 1.95184 A45 1.90110 -0.00054 0.00000 -0.01890 -0.01950 1.88160 A46 2.15550 -0.00026 0.00000 -0.03728 -0.04083 2.11467 A47 1.96133 0.00011 0.00000 0.00358 0.00143 1.96276 A48 1.94101 -0.00025 0.00000 0.01066 0.00853 1.94954 A49 1.84478 0.00056 0.00000 0.01545 0.01690 1.86168 A50 1.95495 -0.00022 0.00000 -0.00772 -0.00401 1.95094 A51 1.89787 -0.00042 0.00000 -0.01308 -0.01347 1.88440 A52 1.85690 0.00026 0.00000 -0.00899 -0.00974 1.84716 A53 2.17544 -0.00030 0.00000 0.03198 0.02823 2.20367 D1 -0.10168 -0.00022 0.00000 0.00038 0.00029 -0.10139 D2 3.05812 -0.00006 0.00000 -0.02061 -0.02021 3.03791 D3 0.08671 0.00009 0.00000 -0.00668 -0.00668 0.08003 D4 -3.07824 0.00023 0.00000 -0.02441 -0.02471 -3.10296 D5 -0.03606 0.00016 0.00000 0.01310 0.01315 -0.02291 D6 2.64041 -0.00010 0.00000 -0.01082 -0.01046 2.62994 D7 -1.87435 0.00023 0.00000 0.01377 0.01378 -1.86057 D8 -2.70209 0.00010 0.00000 0.01358 0.01318 -2.68891 D9 -0.02562 -0.00016 0.00000 -0.01035 -0.01044 -0.03605 D10 1.74282 0.00017 0.00000 0.01424 0.01380 1.75662 D11 1.75348 0.00055 0.00000 0.03310 0.03340 1.78688 D12 -1.85324 0.00029 0.00000 0.00918 0.00978 -1.84345 D13 -0.08480 0.00062 0.00000 0.03377 0.03403 -0.05078 D14 -2.74074 -0.00003 0.00000 0.01283 0.01267 -2.72807 D15 0.42701 -0.00017 0.00000 0.03268 0.03301 0.46002 D16 -0.03549 0.00003 0.00000 0.01048 0.01063 -0.02485 D17 3.13227 -0.00010 0.00000 0.03033 0.03097 -3.11994 D18 1.91125 0.00004 0.00000 0.00657 0.00626 1.91752 D19 -1.20417 -0.00009 0.00000 0.02643 0.02660 -1.17757 D20 1.30857 0.00040 0.00000 -0.02215 -0.02180 1.28678 D21 -0.80588 -0.00024 0.00000 -0.02609 -0.02600 -0.83188 D22 -2.86650 -0.00066 0.00000 -0.02522 -0.02509 -2.89159 D23 -0.93389 0.00021 0.00000 -0.02365 -0.02352 -0.95740 D24 -3.04834 -0.00043 0.00000 -0.02759 -0.02772 -3.07606 D25 1.17422 -0.00085 0.00000 -0.02671 -0.02681 1.14741 D26 -2.88246 0.00044 0.00000 -0.01998 -0.01942 -2.90188 D27 1.28627 -0.00020 0.00000 -0.02392 -0.02362 1.26266 D28 -0.77435 -0.00062 0.00000 -0.02305 -0.02271 -0.79706 D29 0.07761 0.00027 0.00000 0.00683 0.00692 0.08453 D30 -3.08443 0.00008 0.00000 0.03035 0.02995 -3.05448 D31 2.78986 0.00032 0.00000 -0.01367 -0.01329 2.77657 D32 -0.37217 0.00012 0.00000 0.00984 0.00974 -0.36244 D33 -1.83391 -0.00001 0.00000 -0.00853 -0.00750 -1.84142 D34 1.28724 -0.00021 0.00000 0.01498 0.01553 1.30277 D35 1.08048 0.00115 0.00000 -0.01209 -0.01204 1.06844 D36 -3.08653 0.00029 0.00000 -0.01716 -0.01710 -3.10362 D37 -1.03593 0.00097 0.00000 0.00007 -0.00012 -1.03605 D38 -1.17143 0.00049 0.00000 -0.01232 -0.01235 -1.18379 D39 0.94474 -0.00037 0.00000 -0.01739 -0.01740 0.92734 D40 2.99534 0.00031 0.00000 -0.00016 -0.00043 2.99492 D41 3.01440 0.00064 0.00000 -0.00878 -0.00932 3.00507 D42 -1.15261 -0.00022 0.00000 -0.01385 -0.01437 -1.16699 D43 0.89799 0.00046 0.00000 0.00338 0.00260 0.90059 D44 1.37112 -0.00003 0.00000 0.05749 0.05794 1.42906 D45 -1.74727 0.00017 0.00000 0.03069 0.03182 -1.71545 D46 -1.50904 0.00002 0.00000 0.04917 0.04876 -1.46028 D47 1.60293 0.00019 0.00000 0.02678 0.02597 1.62889 D48 1.07220 0.00010 0.00000 -0.15214 -0.15051 0.92169 D49 -0.79165 0.00001 0.00000 -0.13746 -0.13862 -0.93028 D50 -1.18575 0.00025 0.00000 -0.01318 -0.01255 -1.19829 D51 1.69706 0.00051 0.00000 -0.05564 -0.05429 1.64277 D52 -2.95999 -0.00003 0.00000 -0.00761 -0.00866 -2.96865 D53 -0.07718 0.00024 0.00000 -0.05007 -0.05041 -0.12759 D54 0.59310 0.00006 0.00000 0.01648 0.01438 0.60748 D55 -2.80728 0.00032 0.00000 -0.02598 -0.02736 -2.83464 D56 -0.97293 -0.00012 0.00000 -0.10261 -0.10438 -1.07731 D57 -2.98346 -0.00042 0.00000 -0.10527 -0.10579 -3.08925 D58 1.22448 -0.00045 0.00000 -0.09351 -0.09334 1.13114 D59 -2.70465 -0.00041 0.00000 -0.11643 -0.11761 -2.82226 D60 1.56802 -0.00071 0.00000 -0.11909 -0.11902 1.44900 D61 -0.50723 -0.00075 0.00000 -0.10733 -0.10657 -0.61380 D62 0.83003 0.00004 0.00000 -0.09023 -0.09206 0.73797 D63 -1.18049 -0.00026 0.00000 -0.09290 -0.09347 -1.27396 D64 3.02744 -0.00029 0.00000 -0.08113 -0.08102 2.94642 D65 -0.00993 -0.00033 0.00000 0.03186 0.03149 0.02156 D66 2.88649 -0.00019 0.00000 0.04570 0.04601 2.93250 D67 -2.89552 -0.00024 0.00000 0.07687 0.07634 -2.81918 D68 0.00091 -0.00010 0.00000 0.09071 0.09086 0.09176 D69 1.16558 0.00030 0.00000 -0.01558 -0.01574 1.14984 D70 2.95202 0.00017 0.00000 -0.00023 0.00078 2.95280 D71 -0.62155 0.00042 0.00000 0.00168 0.00309 -0.61846 D72 -1.72835 0.00007 0.00000 -0.03139 -0.03214 -1.76049 D73 0.05809 -0.00006 0.00000 -0.01604 -0.01561 0.04248 D74 2.76770 0.00019 0.00000 -0.01413 -0.01330 2.75440 D75 -1.12395 0.00051 0.00000 -0.07243 -0.07306 -1.19701 D76 1.08351 0.00012 0.00000 -0.07143 -0.07043 1.01309 D77 3.09166 0.00062 0.00000 -0.06815 -0.06805 3.02361 D78 0.63326 -0.00050 0.00000 -0.08682 -0.08726 0.54599 D79 2.84072 -0.00090 0.00000 -0.08581 -0.08463 2.75609 D80 -1.43432 -0.00040 0.00000 -0.08253 -0.08225 -1.51658 D81 -2.92500 -0.00012 0.00000 -0.08401 -0.08419 -3.00919 D82 -0.71753 -0.00051 0.00000 -0.08300 -0.08156 -0.79910 D83 1.29061 -0.00002 0.00000 -0.07972 -0.07918 1.21143 D84 0.26324 0.00050 0.00000 0.15512 0.15170 0.41494 D85 2.27230 0.00051 0.00000 0.15342 0.15085 2.42315 D86 -1.94201 -0.00044 0.00000 0.13529 0.13402 -1.80799 D87 -0.07821 -0.00024 0.00000 0.12208 0.12267 0.04446 D88 -2.27815 0.00018 0.00000 0.11108 0.11326 -2.16488 D89 1.95784 0.00025 0.00000 0.13494 0.13575 2.09359 D90 2.11837 -0.00015 0.00000 0.12503 0.12356 2.24192 D91 -0.08157 0.00027 0.00000 0.11404 0.11415 0.03258 D92 -2.12877 0.00034 0.00000 0.13789 0.13664 -1.99213 D93 -2.12425 -0.00058 0.00000 0.12226 0.12199 -2.00227 D94 1.95899 -0.00017 0.00000 0.11126 0.11259 2.07158 D95 -0.08821 -0.00010 0.00000 0.13511 0.13507 0.04686 D96 -0.52612 0.00018 0.00000 0.13652 0.13850 -0.38762 D97 1.68485 -0.00004 0.00000 0.14369 0.14403 1.82889 D98 -2.52673 -0.00051 0.00000 0.11793 0.11969 -2.40704 Item Value Threshold Converged? Maximum Force 0.007607 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.267748 0.001800 NO RMS Displacement 0.047916 0.001200 NO Predicted change in Energy=-1.918628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.941380 -0.005913 0.406970 2 6 0 0.305721 0.709254 -1.059696 3 1 0 -0.011285 1.366177 -1.834055 4 6 0 0.326754 -0.658313 -1.111859 5 1 0 0.010845 -1.263874 -1.927345 6 6 0 1.419965 -1.131383 -0.229226 7 6 0 1.348851 1.146474 -0.106334 8 8 0 1.850345 -2.222725 -0.029025 9 8 0 1.665761 2.234425 0.258945 10 6 0 -1.366933 -1.399242 0.175346 11 6 0 -2.321627 -0.787521 -0.573023 12 6 0 -2.388381 0.624243 -0.559936 13 6 0 -1.469562 1.326773 0.188454 14 1 0 -1.190167 -2.452640 0.062304 15 1 0 -2.811906 -1.334813 -1.355263 16 1 0 -2.997199 1.135521 -1.281001 17 1 0 -1.390001 2.392636 0.077962 18 6 0 -0.964653 -0.790774 1.508737 19 1 0 -0.009866 -1.177567 1.830983 20 1 0 -1.697067 -1.133543 2.231568 21 6 0 -0.988271 0.754896 1.508394 22 1 0 -0.036220 1.169722 1.799238 23 1 0 -1.696040 1.079106 2.264659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.310401 0.000000 3 H 3.273794 1.063801 0.000000 4 C 2.310732 1.368723 2.175868 0.000000 5 H 3.280008 2.175546 2.631798 1.063729 0.000000 6 C 1.394023 2.306331 3.295719 1.482547 2.210606 7 C 1.393760 1.479251 2.209810 2.304999 3.303955 8 O 2.261114 3.470540 4.427643 2.437467 2.811899 9 O 2.262077 2.432009 2.819040 3.469867 4.444852 10 C 3.597214 2.961225 3.677365 2.252653 2.517520 11 C 4.443481 3.062702 3.400926 2.705728 2.738891 12 C 4.480942 2.741382 2.797218 3.053118 3.345307 13 C 3.668560 2.256289 2.493725 2.976262 3.657822 14 H 3.988967 3.673437 4.423721 2.626655 2.610421 15 H 5.240722 3.739675 3.920213 3.219951 2.881012 16 H 5.342442 3.337658 3.045448 3.780888 3.901690 17 H 4.118177 2.646415 2.571047 3.697460 4.399283 18 C 3.205452 3.234313 4.090918 2.924517 3.603066 19 H 2.684762 3.466369 4.461293 3.007200 3.759376 20 H 4.223624 4.270770 5.061595 3.937029 4.497833 21 C 3.220997 2.876036 3.535552 3.254562 4.108280 22 H 2.689132 2.915898 3.638686 3.456581 4.451071 23 H 4.226003 3.898099 4.440750 4.302464 5.096657 6 7 8 9 10 6 C 0.000000 7 C 2.282278 0.000000 8 O 1.190099 3.407195 0.000000 9 O 3.409896 1.190587 4.470256 0.000000 10 C 2.828821 3.733028 3.327277 4.733683 0.000000 11 C 3.773056 4.174991 4.445346 5.071843 1.358565 12 C 4.206554 3.800709 5.133605 4.438392 2.382958 13 C 3.816590 2.839518 4.864980 3.264820 2.727978 14 H 2.939983 4.407798 3.050561 5.492137 1.074091 15 H 4.383843 5.002851 4.927868 5.949339 2.105912 16 H 5.075079 4.502013 6.028594 5.032119 3.347198 17 H 4.517630 3.014664 5.640288 3.065202 3.793198 18 C 2.970343 3.422527 3.512750 4.199153 1.519867 19 H 2.508189 3.316697 2.830613 4.113480 2.152186 20 H 3.971322 4.465633 4.345196 5.151995 2.099436 21 C 3.518092 2.867546 4.391768 3.285424 2.561388 22 H 3.395619 2.355880 4.290731 2.530382 3.317740 23 H 4.562369 3.859729 5.360963 4.081587 3.258182 11 12 13 14 15 11 C 0.000000 12 C 1.413403 0.000000 13 C 2.403353 1.377630 0.000000 14 H 2.111033 3.360076 3.791826 0.000000 15 H 1.073220 2.156344 3.356932 2.426740 0.000000 16 H 2.157712 1.073312 2.128274 4.236122 2.478386 17 H 3.377145 2.128588 1.074524 4.849420 4.239083 18 C 2.484978 2.882479 2.545995 2.214684 3.451206 19 H 3.357919 3.823657 3.331716 2.479345 4.245977 20 H 2.894052 3.370493 3.206123 2.588952 3.761480 21 C 2.913621 2.501074 1.516881 3.524234 3.986611 22 H 3.831646 3.375784 2.161889 4.179719 4.891627 23 H 3.453708 2.943565 2.103155 4.192793 4.491771 16 17 18 19 20 16 H 0.000000 17 H 2.451572 0.000000 18 C 3.952783 3.515983 0.000000 19 H 4.894791 4.210012 1.079384 0.000000 20 H 4.379170 4.143216 1.084622 1.734662 0.000000 21 C 3.458525 2.211270 1.545850 2.189920 2.142796 22 H 4.272756 2.508193 2.188590 2.347652 2.872343 23 H 3.777288 2.569176 2.145413 2.850233 2.212897 21 22 23 21 C 0.000000 22 H 1.078458 0.000000 23 H 1.085351 1.726218 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.985289 -0.088457 0.375536 2 6 0 -0.355314 -0.648559 -1.163107 3 1 0 -0.033870 -1.237417 -1.988693 4 6 0 -0.412366 0.718046 -1.112734 5 1 0 -0.125166 1.390755 -1.885068 6 6 0 -1.503205 1.094742 -0.182081 7 6 0 -1.371541 -1.183219 -0.230581 8 8 0 -1.958290 2.156254 0.105019 9 8 0 -1.654491 -2.303407 0.056848 10 6 0 1.281961 1.406553 0.202431 11 6 0 2.240052 0.877951 -0.602765 12 6 0 2.343320 -0.528585 -0.696038 13 6 0 1.454914 -1.309167 0.010567 14 1 0 1.076366 2.460310 0.170819 15 1 0 2.703571 1.494786 -1.348732 16 1 0 2.953542 -0.968374 -1.461684 17 1 0 1.401063 -2.365633 -0.178064 18 6 0 0.916747 0.690168 1.492161 19 1 0 -0.042429 1.026187 1.855674 20 1 0 1.651508 0.997857 2.228272 21 6 0 0.980131 -0.850015 1.376103 22 1 0 0.043821 -1.310708 1.648425 23 1 0 1.707956 -1.210368 2.096105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2069032 0.9016137 0.6872802 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9387306374 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000911 -0.001812 0.005311 Ang= 0.65 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602124201 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002388962 0.000529363 -0.000222977 2 6 -0.000292462 0.003591463 -0.002599968 3 1 -0.000535282 0.000182747 0.000721948 4 6 0.002190701 -0.003131694 0.000070715 5 1 -0.000026253 -0.000284153 0.000632505 6 6 0.001699771 -0.000980399 -0.000408854 7 6 0.000519082 0.001248202 0.001789094 8 8 -0.001068214 -0.002627562 0.000383821 9 8 0.002014958 0.002479823 -0.001387566 10 6 0.003793016 -0.004652591 0.006878722 11 6 -0.003132832 0.017228467 -0.007787078 12 6 0.003140109 -0.006112348 0.004187075 13 6 -0.007007604 -0.004668905 -0.002853937 14 1 0.001089436 0.000231785 0.000116522 15 1 -0.003655392 0.001217104 0.001309229 16 1 0.001551901 -0.000891994 -0.001320611 17 1 0.000017852 -0.000547403 -0.000107185 18 6 0.001795929 -0.007334459 0.000161776 19 1 0.000643643 0.000675215 0.000828323 20 1 0.000555004 -0.002403824 -0.000710200 21 6 0.000292682 0.003945778 0.001995535 22 1 -0.000765672 0.000932914 -0.000254702 23 1 -0.000431409 0.001372472 -0.001422187 ------------------------------------------------------------------- Cartesian Forces: Max 0.017228467 RMS 0.003360102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011280118 RMS 0.001605534 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 32 34 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 --- -0.07120 -0.00134 0.00060 0.00585 0.01423 Eigenvalues --- 0.01591 0.01731 0.01957 0.02136 0.02297 Eigenvalues --- 0.02564 0.02923 0.03073 0.03179 0.03484 Eigenvalues --- 0.03598 0.03761 0.04706 0.04889 0.05240 Eigenvalues --- 0.05494 0.06487 0.06868 0.07037 0.07068 Eigenvalues --- 0.07392 0.07926 0.08700 0.09465 0.09796 Eigenvalues --- 0.10560 0.10800 0.11879 0.14450 0.15337 Eigenvalues --- 0.15751 0.17555 0.18907 0.19385 0.19516 Eigenvalues --- 0.22803 0.23659 0.25218 0.27823 0.29393 Eigenvalues --- 0.30491 0.32837 0.34005 0.34643 0.35827 Eigenvalues --- 0.35830 0.35884 0.35903 0.36004 0.36041 Eigenvalues --- 0.37068 0.37079 0.40932 0.42238 0.54698 Eigenvalues --- 0.56917 1.01166 1.024671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.53385 0.51171 0.20249 0.16824 -0.15927 D71 D54 D78 D60 D6 1 0.14695 -0.13088 -0.12789 0.12770 0.12735 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05071 0.01352 -0.00154 -0.07120 2 R2 0.05298 0.00905 0.00005 -0.00134 3 R3 0.00368 -0.00455 -0.00007 0.00060 4 R4 0.02843 -0.10561 -0.00061 0.00585 5 R5 0.00797 -0.00723 -0.00165 0.01423 6 R6 -0.34766 0.51171 -0.00349 0.01591 7 R7 0.00369 -0.00568 0.00063 0.01731 8 R8 0.00328 -0.00285 -0.00049 0.01957 9 R9 -0.38764 0.53385 0.00031 0.02136 10 R10 0.00640 -0.00234 0.00013 0.02297 11 R11 0.00451 -0.00306 -0.00023 0.02564 12 R12 0.26226 0.04202 -0.00035 0.02923 13 R13 0.29293 0.06265 -0.00065 0.03073 14 R14 0.04862 -0.08426 0.00025 0.03179 15 R15 0.00122 -0.00229 -0.00034 0.03484 16 R16 0.00692 -0.00645 -0.00014 0.03598 17 R17 -0.23571 0.20249 -0.00086 0.03761 18 R18 -0.00042 0.00336 -0.00084 0.04706 19 R19 0.04808 -0.10598 0.00013 0.04889 20 R20 -0.00044 0.00386 -0.00052 0.05240 21 R21 0.00113 -0.00420 0.00094 0.05494 22 R22 0.00851 0.00545 0.00098 0.06487 23 R23 -0.00093 -0.00017 0.00014 0.06868 24 R24 -0.00069 0.00231 0.00112 0.07037 25 R25 -0.16947 0.03868 -0.00183 0.07068 26 R26 -0.00406 0.00170 0.00011 0.07392 27 R27 -0.00085 0.00212 0.00000 0.07926 28 A1 0.03880 -0.02620 -0.00019 0.08700 29 A2 0.02754 0.04279 -0.00080 0.09465 30 A3 -0.10414 -0.00482 0.00016 0.09796 31 A4 0.00015 -0.08615 0.00094 0.10560 32 A5 0.01868 0.01997 0.00191 0.10800 33 A6 0.03986 -0.00777 -0.00055 0.11879 34 A7 0.07560 -0.02580 -0.00098 0.14450 35 A8 0.02167 0.03766 0.00058 0.15337 36 A9 0.02342 0.01299 0.00036 0.15751 37 A10 0.00929 -0.00117 0.00782 0.17555 38 A11 -0.10208 0.00936 -0.00351 0.18907 39 A12 0.01986 -0.08595 0.00095 0.19385 40 A13 0.08213 -0.03255 -0.00167 0.19516 41 A14 -0.04858 -0.00071 0.00542 0.22803 42 A15 0.04876 -0.01373 0.00122 0.23659 43 A16 -0.00001 0.01446 -0.00190 0.25218 44 A17 -0.04698 -0.00229 0.00045 0.27823 45 A18 0.04541 -0.00766 0.00368 0.29393 46 A19 -0.00138 0.00981 -0.00908 0.30491 47 A20 -0.07276 0.04087 -0.00008 0.32837 48 A21 -0.06332 0.03114 0.00020 0.34005 49 A22 0.03061 -0.05548 -0.00167 0.34643 50 A23 0.02744 -0.00254 0.00026 0.35827 51 A24 0.02493 -0.07110 -0.00025 0.35830 52 A25 0.05016 0.01540 0.00031 0.35884 53 A26 -0.11828 0.03517 -0.00068 0.35903 54 A27 0.03288 0.00417 -0.00089 0.36004 55 A28 0.04179 0.00919 -0.00052 0.36041 56 A29 -0.01323 0.00026 -0.00100 0.37068 57 A30 -0.02157 -0.01641 0.00026 0.37079 58 A31 0.04430 0.01884 0.01352 0.40932 59 A32 -0.02449 -0.01750 -0.00355 0.42238 60 A33 -0.01613 -0.00524 0.00273 0.54698 61 A34 0.00932 -0.04980 -0.00023 0.56917 62 A35 0.05818 -0.02120 0.00218 1.01166 63 A36 0.01728 -0.06800 0.00181 1.02467 64 A37 0.04944 0.00861 0.000001000.00000 65 A38 -0.12106 0.03388 0.000001000.00000 66 A39 0.03531 0.01553 0.000001000.00000 67 A40 0.00570 -0.00516 0.000001000.00000 68 A41 -0.00272 -0.02361 0.000001000.00000 69 A42 0.03155 0.02614 0.000001000.00000 70 A43 0.00498 -0.00002 0.000001000.00000 71 A44 -0.04296 -0.00137 0.000001000.00000 72 A45 0.00413 0.00139 0.000001000.00000 73 A46 -0.06604 0.05851 0.000001000.00000 74 A47 0.03271 0.02538 0.000001000.00000 75 A48 0.00104 -0.00436 0.000001000.00000 76 A49 -0.00004 -0.01322 0.000001000.00000 77 A50 -0.03915 -0.00082 0.000001000.00000 78 A51 0.00209 -0.00708 0.000001000.00000 79 A52 0.00357 -0.00259 0.000001000.00000 80 A53 -0.08272 0.06210 0.000001000.00000 81 D1 -0.14048 0.03701 0.000001000.00000 82 D2 -0.07233 0.04606 0.000001000.00000 83 D3 0.14528 -0.03460 0.000001000.00000 84 D4 0.07858 -0.03748 0.000001000.00000 85 D5 -0.00018 -0.00170 0.000001000.00000 86 D6 -0.15106 0.12735 0.000001000.00000 87 D7 -0.04614 0.09546 0.000001000.00000 88 D8 0.15688 -0.12626 0.000001000.00000 89 D9 0.00601 0.00280 0.000001000.00000 90 D10 0.11092 -0.02909 0.000001000.00000 91 D11 0.04750 -0.10212 0.000001000.00000 92 D12 -0.10337 0.02693 0.000001000.00000 93 D13 0.00154 -0.00496 0.000001000.00000 94 D14 0.01435 -0.11154 0.000001000.00000 95 D15 0.08791 -0.10768 0.000001000.00000 96 D16 -0.09115 0.01794 0.000001000.00000 97 D17 -0.01758 0.02179 0.000001000.00000 98 D18 -0.01346 0.00441 0.000001000.00000 99 D19 0.06011 0.00826 0.000001000.00000 100 D20 0.09890 0.00553 0.000001000.00000 101 D21 0.03429 0.01263 0.000001000.00000 102 D22 -0.02010 0.01828 0.000001000.00000 103 D23 0.05886 -0.00331 0.000001000.00000 104 D24 -0.00575 0.00379 0.000001000.00000 105 D25 -0.06014 0.00944 0.000001000.00000 106 D26 -0.00109 -0.01280 0.000001000.00000 107 D27 -0.06569 -0.00570 0.000001000.00000 108 D28 -0.12009 -0.00005 0.000001000.00000 109 D29 0.07872 -0.02267 0.000001000.00000 110 D30 0.00167 -0.03284 0.000001000.00000 111 D31 -0.02250 0.10526 0.000001000.00000 112 D32 -0.09955 0.09509 0.000001000.00000 113 D33 0.03150 -0.01195 0.000001000.00000 114 D34 -0.04554 -0.02211 0.000001000.00000 115 D35 -0.06620 0.01321 0.000001000.00000 116 D36 -0.00431 0.01731 0.000001000.00000 117 D37 0.04389 0.00297 0.000001000.00000 118 D38 -0.10072 0.00881 0.000001000.00000 119 D39 -0.03883 0.01290 0.000001000.00000 120 D40 0.00937 -0.00143 0.000001000.00000 121 D41 -0.00823 0.01472 0.000001000.00000 122 D42 0.05366 0.01882 0.000001000.00000 123 D43 0.10186 0.00449 0.000001000.00000 124 D44 -0.02832 -0.00118 0.000001000.00000 125 D45 0.05840 0.01031 0.000001000.00000 126 D46 0.02533 -0.00388 0.000001000.00000 127 D47 -0.05985 -0.00801 0.000001000.00000 128 D48 0.07134 0.02318 0.000001000.00000 129 D49 -0.05286 -0.02345 0.000001000.00000 130 D50 0.04322 -0.02236 0.000001000.00000 131 D51 0.06518 -0.05075 0.000001000.00000 132 D52 -0.01645 0.01113 0.000001000.00000 133 D53 0.00551 -0.01726 0.000001000.00000 134 D54 0.06651 -0.13088 0.000001000.00000 135 D55 0.08847 -0.15927 0.000001000.00000 136 D56 -0.00371 0.01363 0.000001000.00000 137 D57 -0.01092 0.02932 0.000001000.00000 138 D58 -0.03194 0.02818 0.000001000.00000 139 D59 -0.02228 0.11202 0.000001000.00000 140 D60 -0.02949 0.12770 0.000001000.00000 141 D61 -0.05051 0.12656 0.000001000.00000 142 D62 0.05159 -0.02716 0.000001000.00000 143 D63 0.04437 -0.01147 0.000001000.00000 144 D64 0.02336 -0.01261 0.000001000.00000 145 D65 -0.00307 -0.00797 0.000001000.00000 146 D66 0.01268 -0.02756 0.000001000.00000 147 D67 -0.02654 0.01751 0.000001000.00000 148 D68 -0.01079 -0.00208 0.000001000.00000 149 D69 -0.06637 0.04488 0.000001000.00000 150 D70 0.01879 -0.00862 0.000001000.00000 151 D71 -0.06786 0.14695 0.000001000.00000 152 D72 -0.08106 0.06617 0.000001000.00000 153 D73 0.00409 0.01267 0.000001000.00000 154 D74 -0.08255 0.16824 0.000001000.00000 155 D75 0.06793 -0.03678 0.000001000.00000 156 D76 0.04228 -0.02104 0.000001000.00000 157 D77 0.04706 -0.03407 0.000001000.00000 158 D78 0.06132 -0.12789 0.000001000.00000 159 D79 0.03567 -0.11214 0.000001000.00000 160 D80 0.04045 -0.12518 0.000001000.00000 161 D81 -0.01675 0.01996 0.000001000.00000 162 D82 -0.04240 0.03571 0.000001000.00000 163 D83 -0.03762 0.02267 0.000001000.00000 164 D84 -0.08441 0.05901 0.000001000.00000 165 D85 -0.08198 0.02850 0.000001000.00000 166 D86 -0.09738 0.02941 0.000001000.00000 167 D87 -0.00761 0.00072 0.000001000.00000 168 D88 -0.00356 -0.01315 0.000001000.00000 169 D89 0.01262 -0.00528 0.000001000.00000 170 D90 -0.00976 0.01368 0.000001000.00000 171 D91 -0.00571 -0.00019 0.000001000.00000 172 D92 0.01046 0.00768 0.000001000.00000 173 D93 -0.02536 0.01373 0.000001000.00000 174 D94 -0.02130 -0.00014 0.000001000.00000 175 D95 -0.00513 0.00773 0.000001000.00000 176 D96 0.04982 -0.05228 0.000001000.00000 177 D97 0.06322 -0.02238 0.000001000.00000 178 D98 0.04728 -0.03284 0.000001000.00000 RFO step: Lambda0=3.348127840D-05 Lambda=-2.52434913D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.02351948 RMS(Int)= 0.00266323 Iteration 2 RMS(Cart)= 0.00243820 RMS(Int)= 0.00013317 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00013314 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63432 0.00205 0.00000 0.00208 0.00215 2.63647 R2 2.63383 0.00154 0.00000 0.00148 0.00143 2.63525 R3 2.01029 -0.00025 0.00000 -0.00027 -0.00027 2.01003 R4 2.58651 0.00294 0.00000 0.00168 0.00163 2.58814 R5 2.79538 0.00087 0.00000 0.00242 0.00220 2.79758 R6 4.26377 0.00070 0.00000 -0.00235 -0.00234 4.26143 R7 2.01016 -0.00032 0.00000 -0.00029 -0.00029 2.00987 R8 2.80161 0.00003 0.00000 -0.00181 -0.00190 2.79971 R9 4.25690 -0.00007 0.00000 0.00987 0.01001 4.26690 R10 2.24896 0.00203 0.00000 0.00096 0.00072 2.24968 R11 2.24988 0.00173 0.00000 0.00052 0.00042 2.25031 R12 5.34908 -0.00005 0.00000 -0.16068 -0.16063 5.18845 R13 4.78173 0.00136 0.00000 0.23889 0.23883 5.02056 R14 2.56732 0.01128 0.00000 0.00826 0.00826 2.57557 R15 2.02974 -0.00006 0.00000 0.00010 0.00010 2.02984 R16 2.87213 -0.00151 0.00000 -0.00050 -0.00047 2.87167 R17 2.67094 -0.01011 0.00000 -0.00858 -0.00858 2.66237 R18 2.02809 0.00009 0.00000 -0.00006 -0.00006 2.02803 R19 2.60334 -0.00547 0.00000 -0.00239 -0.00239 2.60096 R20 2.02827 -0.00042 0.00000 -0.00004 -0.00004 2.02823 R21 2.03056 -0.00053 0.00000 -0.00021 -0.00021 2.03034 R22 2.86649 0.00061 0.00000 0.00283 0.00297 2.86946 R23 2.03974 0.00026 0.00000 -0.00091 -0.00075 2.03899 R24 2.04964 -0.00009 0.00000 0.00014 0.00014 2.04977 R25 2.92123 0.00612 0.00000 0.00453 0.00458 2.92581 R26 2.03799 0.00064 0.00000 0.00015 0.00023 2.03822 R27 2.05102 -0.00030 0.00000 -0.00030 -0.00030 2.05071 A1 1.91819 0.00247 0.00000 0.00026 0.00010 1.91828 A2 2.20662 -0.00002 0.00000 0.00022 0.00028 2.20690 A3 2.09065 0.00003 0.00000 -0.00214 -0.00214 2.08851 A4 1.57000 -0.00005 0.00000 0.00629 0.00641 1.57640 A5 1.88498 0.00013 0.00000 0.00058 0.00052 1.88551 A6 1.88245 -0.00080 0.00000 -0.00275 -0.00294 1.87951 A7 1.68849 0.00063 0.00000 -0.00163 -0.00158 1.68692 A8 2.20614 -0.00094 0.00000 0.00161 0.00163 2.20777 A9 1.88332 0.00118 0.00000 0.00050 0.00034 1.88367 A10 1.87057 -0.00037 0.00000 0.00245 0.00228 1.87285 A11 2.08719 0.00003 0.00000 0.00199 0.00209 2.08928 A12 1.59833 0.00040 0.00000 -0.00974 -0.00965 1.58868 A13 1.68028 -0.00065 0.00000 -0.00018 -0.00009 1.68019 A14 1.86491 -0.00209 0.00000 -0.00044 -0.00052 1.86439 A15 2.12742 0.00224 0.00000 0.00194 0.00181 2.12923 A16 2.29086 -0.00015 0.00000 -0.00147 -0.00131 2.28955 A17 1.86791 -0.00170 0.00000 -0.00264 -0.00289 1.86502 A18 2.12868 0.00184 0.00000 0.00274 0.00289 2.13156 A19 2.28567 -0.00014 0.00000 0.00079 0.00068 2.28635 A20 1.08636 0.00072 0.00000 0.01164 0.01160 1.09796 A21 1.18449 -0.00054 0.00000 -0.04035 -0.04039 1.14410 A22 1.63633 -0.00106 0.00000 0.00406 0.00397 1.64030 A23 1.70995 -0.00056 0.00000 0.00460 0.00479 1.71473 A24 1.74226 0.00118 0.00000 -0.01446 -0.01457 1.72769 A25 2.09355 0.00199 0.00000 -0.00082 -0.00083 2.09272 A26 2.08174 -0.00067 0.00000 0.00563 0.00567 2.08741 A27 2.02796 -0.00109 0.00000 -0.00240 -0.00244 2.02552 A28 2.06899 0.00004 0.00000 0.00316 0.00307 2.07205 A29 2.08623 0.00233 0.00000 0.00134 0.00136 2.08759 A30 2.08810 -0.00210 0.00000 -0.00215 -0.00212 2.08597 A31 2.07475 0.00256 0.00000 -0.00125 -0.00132 2.07343 A32 2.09021 -0.00198 0.00000 -0.00083 -0.00079 2.08942 A33 2.09481 -0.00058 0.00000 0.00176 0.00179 2.09660 A34 1.65558 0.00077 0.00000 -0.00669 -0.00677 1.64881 A35 1.72778 -0.00059 0.00000 -0.00703 -0.00694 1.72084 A36 1.69969 -0.00015 0.00000 0.01798 0.01794 1.71762 A37 2.09366 -0.00060 0.00000 0.00116 0.00112 2.09478 A38 2.08527 0.00118 0.00000 -0.00281 -0.00285 2.08242 A39 2.02635 -0.00059 0.00000 0.00001 0.00009 2.02643 A40 1.93113 0.00098 0.00000 0.00376 0.00368 1.93481 A41 1.85398 -0.00009 0.00000 0.00329 0.00348 1.85746 A42 1.97802 -0.00270 0.00000 -0.00512 -0.00541 1.97261 A43 1.85992 -0.00087 0.00000 -0.00168 -0.00186 1.85806 A44 1.95184 0.00155 0.00000 -0.00517 -0.00485 1.94699 A45 1.88160 0.00114 0.00000 0.00568 0.00570 1.88729 A46 2.11467 -0.00091 0.00000 0.03646 0.03665 2.15132 A47 1.96276 -0.00006 0.00000 0.00331 0.00302 1.96579 A48 1.94954 -0.00019 0.00000 0.00050 0.00072 1.95026 A49 1.86168 -0.00119 0.00000 -0.00664 -0.00655 1.85513 A50 1.95094 0.00045 0.00000 -0.00411 -0.00407 1.94687 A51 1.88440 0.00083 0.00000 0.00208 0.00216 1.88656 A52 1.84716 0.00013 0.00000 0.00490 0.00478 1.85195 A53 2.20367 0.00099 0.00000 -0.04210 -0.04180 2.16187 D1 -0.10139 -0.00016 0.00000 -0.01851 -0.01857 -0.11996 D2 3.03791 0.00020 0.00000 -0.01105 -0.01106 3.02685 D3 0.08003 0.00032 0.00000 0.03291 0.03293 0.11295 D4 -3.10296 0.00023 0.00000 0.05270 0.05271 -3.05025 D5 -0.02291 -0.00018 0.00000 0.01149 0.01149 -0.01142 D6 2.62994 0.00051 0.00000 0.02073 0.02076 2.65070 D7 -1.86057 0.00009 0.00000 0.02170 0.02171 -1.83886 D8 -2.68891 -0.00050 0.00000 0.01502 0.01500 -2.67391 D9 -0.03605 0.00019 0.00000 0.02426 0.02427 -0.01178 D10 1.75662 -0.00023 0.00000 0.02523 0.02522 1.78184 D11 1.78688 -0.00094 0.00000 0.01775 0.01777 1.80465 D12 -1.84345 -0.00025 0.00000 0.02699 0.02705 -1.81641 D13 -0.05078 -0.00067 0.00000 0.02796 0.02799 -0.02278 D14 -2.72807 -0.00056 0.00000 -0.03306 -0.03310 -2.76117 D15 0.46002 -0.00052 0.00000 -0.05534 -0.05535 0.40467 D16 -0.02485 -0.00028 0.00000 -0.03562 -0.03562 -0.06047 D17 -3.11994 -0.00024 0.00000 -0.05790 -0.05788 3.10537 D18 1.91752 -0.00087 0.00000 -0.03909 -0.03929 1.87823 D19 -1.17757 -0.00083 0.00000 -0.06137 -0.06155 -1.23912 D20 1.28678 -0.00051 0.00000 -0.02764 -0.02761 1.25917 D21 -0.83188 0.00004 0.00000 -0.02587 -0.02588 -0.85776 D22 -2.89159 0.00083 0.00000 -0.02872 -0.02878 -2.92037 D23 -0.95740 -0.00026 0.00000 -0.02976 -0.02979 -0.98719 D24 -3.07606 0.00029 0.00000 -0.02799 -0.02806 -3.10412 D25 1.14741 0.00108 0.00000 -0.03083 -0.03096 1.11645 D26 -2.90188 -0.00044 0.00000 -0.02906 -0.02900 -2.93088 D27 1.26266 0.00011 0.00000 -0.02728 -0.02727 1.23538 D28 -0.79706 0.00089 0.00000 -0.03013 -0.03017 -0.82723 D29 0.08453 -0.00014 0.00000 -0.00462 -0.00460 0.07992 D30 -3.05448 -0.00056 0.00000 -0.01306 -0.01306 -3.06754 D31 2.77657 0.00014 0.00000 0.00379 0.00383 2.78039 D32 -0.36244 -0.00028 0.00000 -0.00465 -0.00464 -0.36707 D33 -1.84142 0.00023 0.00000 -0.00731 -0.00710 -1.84852 D34 1.30277 -0.00019 0.00000 -0.01575 -0.01556 1.28720 D35 1.06844 -0.00262 0.00000 -0.02943 -0.02945 1.03899 D36 -3.10362 -0.00090 0.00000 -0.02871 -0.02869 -3.13231 D37 -1.03605 -0.00189 0.00000 -0.03363 -0.03363 -1.06967 D38 -1.18379 -0.00166 0.00000 -0.02779 -0.02783 -1.21161 D39 0.92734 0.00007 0.00000 -0.02707 -0.02707 0.90027 D40 2.99492 -0.00092 0.00000 -0.03198 -0.03201 2.96291 D41 3.00507 -0.00169 0.00000 -0.02839 -0.02858 2.97650 D42 -1.16699 0.00004 0.00000 -0.02767 -0.02782 -1.19481 D43 0.90059 -0.00095 0.00000 -0.03258 -0.03276 0.86783 D44 1.42906 -0.00052 0.00000 -0.00319 -0.00287 1.42619 D45 -1.71545 -0.00006 0.00000 0.00632 0.00668 -1.70877 D46 -1.46028 -0.00009 0.00000 0.01643 0.01616 -1.44412 D47 1.62889 -0.00022 0.00000 0.04143 0.04118 1.67007 D48 0.92169 0.00022 0.00000 0.01922 0.01921 0.94091 D49 -0.93028 0.00080 0.00000 0.01128 0.01158 -0.91870 D50 -1.19829 -0.00024 0.00000 0.01312 0.01319 -1.18510 D51 1.64277 0.00040 0.00000 0.02133 0.02144 1.66422 D52 -2.96865 0.00068 0.00000 0.00546 0.00537 -2.96329 D53 -0.12759 0.00133 0.00000 0.01366 0.01362 -0.11397 D54 0.60748 0.00037 0.00000 -0.00016 -0.00029 0.60719 D55 -2.83464 0.00101 0.00000 0.00804 0.00796 -2.82668 D56 -1.07731 0.00025 0.00000 0.03763 0.03722 -1.04009 D57 -3.08925 0.00083 0.00000 0.03591 0.03563 -3.05362 D58 1.13114 0.00100 0.00000 0.02971 0.02945 1.16059 D59 -2.82226 0.00098 0.00000 0.03997 0.03980 -2.78246 D60 1.44900 0.00156 0.00000 0.03825 0.03820 1.48720 D61 -0.61380 0.00173 0.00000 0.03205 0.03203 -0.58177 D62 0.73797 -0.00007 0.00000 0.03426 0.03406 0.77203 D63 -1.27396 0.00051 0.00000 0.03254 0.03246 -1.24150 D64 2.94642 0.00068 0.00000 0.02634 0.02629 2.97272 D65 0.02156 -0.00018 0.00000 -0.01309 -0.01308 0.00848 D66 2.93250 -0.00028 0.00000 -0.01442 -0.01438 2.91812 D67 -2.81918 -0.00161 0.00000 -0.02192 -0.02193 -2.84111 D68 0.09176 -0.00171 0.00000 -0.02324 -0.02324 0.06853 D69 1.14984 0.00048 0.00000 0.01700 0.01698 1.16682 D70 2.95280 0.00013 0.00000 0.00489 0.00493 2.95773 D71 -0.61846 -0.00004 0.00000 0.00058 0.00067 -0.61779 D72 -1.76049 0.00077 0.00000 0.01868 0.01864 -1.74185 D73 0.04248 0.00042 0.00000 0.00657 0.00659 0.04907 D74 2.75440 0.00025 0.00000 0.00226 0.00233 2.75673 D75 -1.19701 -0.00078 0.00000 0.02711 0.02728 -1.16972 D76 1.01309 -0.00038 0.00000 0.02464 0.02481 1.03789 D77 3.02361 -0.00102 0.00000 0.02689 0.02708 3.05069 D78 0.54599 0.00030 0.00000 0.02934 0.02935 0.57534 D79 2.75609 0.00071 0.00000 0.02687 0.02687 2.78296 D80 -1.51658 0.00007 0.00000 0.02912 0.02915 -1.48742 D81 -3.00919 0.00012 0.00000 0.02550 0.02554 -2.98365 D82 -0.79910 0.00052 0.00000 0.02303 0.02306 -0.77603 D83 1.21143 -0.00012 0.00000 0.02528 0.02534 1.23677 D84 0.41494 -0.00109 0.00000 -0.02560 -0.02609 0.38885 D85 2.42315 -0.00118 0.00000 -0.02075 -0.02115 2.40200 D86 -1.80799 0.00051 0.00000 -0.01773 -0.01804 -1.82603 D87 0.04446 0.00002 0.00000 -0.04116 -0.04110 0.00335 D88 -2.16488 -0.00005 0.00000 -0.04115 -0.04119 -2.20608 D89 2.09359 -0.00095 0.00000 -0.04607 -0.04602 2.04757 D90 2.24192 0.00045 0.00000 -0.04445 -0.04441 2.19751 D91 0.03258 0.00038 0.00000 -0.04445 -0.04450 -0.01192 D92 -1.99213 -0.00052 0.00000 -0.04936 -0.04933 -2.04146 D93 -2.00227 0.00096 0.00000 -0.04593 -0.04593 -2.04820 D94 2.07158 0.00090 0.00000 -0.04593 -0.04602 2.02555 D95 0.04686 -0.00001 0.00000 -0.05084 -0.05085 -0.00399 D96 -0.38762 -0.00051 0.00000 -0.01699 -0.01667 -0.40429 D97 1.82889 -0.00038 0.00000 -0.01544 -0.01530 1.81359 D98 -2.40704 0.00093 0.00000 -0.01218 -0.01201 -2.41905 Item Value Threshold Converged? Maximum Force 0.011280 0.000450 NO RMS Force 0.001606 0.000300 NO Maximum Displacement 0.152603 0.001800 NO RMS Displacement 0.024593 0.001200 NO Predicted change in Energy=-1.105278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.925898 0.020279 0.423668 2 6 0 0.302985 0.708260 -1.068484 3 1 0 -0.023488 1.353819 -1.848256 4 6 0 0.332030 -0.660557 -1.104027 5 1 0 0.023533 -1.279048 -1.912415 6 6 0 1.414840 -1.117267 -0.201857 7 6 0 1.354125 1.164739 -0.131275 8 8 0 1.839357 -2.206174 0.024647 9 8 0 1.702568 2.260572 0.178191 10 6 0 -1.378891 -1.401997 0.169293 11 6 0 -2.330965 -0.772410 -0.575535 12 6 0 -2.380417 0.635511 -0.561055 13 6 0 -1.459770 1.323553 0.196172 14 1 0 -1.215145 -2.456683 0.048401 15 1 0 -2.838726 -1.311359 -1.352355 16 1 0 -2.975878 1.154443 -1.287754 17 1 0 -1.367419 2.388993 0.092900 18 6 0 -0.956203 -0.809523 1.503292 19 1 0 0.011970 -1.182344 1.799699 20 1 0 -1.664556 -1.174499 2.239219 21 6 0 -0.999067 0.738074 1.519299 22 1 0 -0.056796 1.157209 1.835186 23 1 0 -1.729541 1.047328 2.259844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.309477 0.000000 3 H 3.277205 1.063661 0.000000 4 C 2.310368 1.369586 2.176690 0.000000 5 H 3.280934 2.177086 2.634068 1.063576 0.000000 6 C 1.395160 2.306472 3.299345 1.481543 2.210863 7 C 1.394516 1.480416 2.209433 2.307082 3.303790 8 O 2.263581 3.471210 4.433002 2.436159 2.812293 9 O 2.264740 2.433661 2.812109 3.472096 4.440575 10 C 3.606828 2.968836 3.674526 2.257948 2.513050 11 C 4.443832 3.061548 3.386018 2.717233 2.754558 12 C 4.460105 2.731927 2.779923 3.054830 3.357185 13 C 3.634972 2.255049 2.498702 2.972836 3.663313 14 H 4.017750 3.683615 4.420100 2.635889 2.601144 15 H 5.256345 3.745637 3.908281 3.246369 2.916718 16 H 5.314387 3.316339 3.011731 3.777597 3.912614 17 H 4.070153 2.638925 2.577950 3.690598 4.405742 18 C 3.187579 3.240873 4.096692 2.912018 3.584326 19 H 2.646296 3.447542 4.443079 2.967545 3.713391 20 H 4.197032 4.284496 5.078677 3.927822 4.482928 21 C 3.204849 2.897042 3.559680 3.257272 4.109885 22 H 2.686273 2.960118 3.688836 3.477704 4.470605 23 H 4.217653 3.914575 4.458816 4.299136 5.088520 6 7 8 9 10 6 C 0.000000 7 C 2.283904 0.000000 8 O 1.190478 3.409225 0.000000 9 O 3.411307 1.190811 4.471477 0.000000 10 C 2.832624 3.761363 3.320353 4.786427 0.000000 11 C 3.780160 4.186861 4.450559 5.102595 1.362935 12 C 4.195859 3.796262 5.121007 4.456241 2.384932 13 C 3.792019 2.837331 4.834524 3.298289 2.726882 14 H 2.962007 4.443887 3.064849 5.548189 1.074147 15 H 4.410685 5.020170 4.957952 5.977008 2.110627 16 H 5.061447 4.481795 6.016863 5.025971 3.347946 17 H 4.485722 2.992633 5.603894 3.073856 3.791777 18 C 2.936679 3.450672 3.457192 4.272054 1.519620 19 H 2.445098 3.322475 2.745610 4.164263 2.154290 20 H 3.929988 4.494854 4.271543 5.233076 2.101893 21 C 3.497372 2.905848 4.354219 3.378669 2.558649 22 H 3.389468 2.420273 4.264480 2.656766 3.327562 23 H 4.542309 3.903874 5.321504 4.193401 3.239221 11 12 13 14 15 11 C 0.000000 12 C 1.408864 0.000000 13 C 2.397410 1.376367 0.000000 14 H 2.114504 3.360203 3.791024 0.000000 15 H 1.073190 2.150932 3.352942 2.431029 0.000000 16 H 2.153122 1.073292 2.128197 4.233879 2.470459 17 H 3.371898 2.128032 1.074410 4.848273 4.236286 18 C 2.492563 2.894485 2.551893 2.212893 3.456943 19 H 3.361417 3.821161 3.319162 2.489336 4.251888 20 H 2.920380 3.410298 3.233612 2.577916 3.781113 21 C 2.905829 2.499304 1.518452 3.523734 3.978808 22 H 3.834951 3.378366 2.163879 4.194591 4.898304 23 H 3.422358 2.924159 2.099480 4.175306 4.454400 16 17 18 19 20 16 H 0.000000 17 H 2.453052 0.000000 18 C 3.965627 3.519774 0.000000 19 H 4.890826 4.191697 1.078986 0.000000 20 H 4.425278 4.170546 1.084694 1.733199 0.000000 21 C 3.458423 2.212652 1.548273 2.188339 2.149209 22 H 4.274787 2.504113 2.187949 2.340833 2.860944 23 H 3.761686 2.574266 2.149027 2.866362 2.222873 21 22 23 21 C 0.000000 22 H 1.078580 0.000000 23 H 1.085190 1.729302 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.970394 -0.032344 0.394988 2 6 0 -0.374223 -0.670669 -1.147239 3 1 0 -0.063470 -1.287054 -1.956484 4 6 0 -0.395119 0.698634 -1.128817 5 1 0 -0.094754 1.346532 -1.916981 6 6 0 -1.461488 1.125873 -0.193246 7 6 0 -1.414194 -1.157457 -0.212826 8 8 0 -1.875684 2.207496 0.082023 9 8 0 -1.764938 -2.262550 0.058802 10 6 0 1.339197 1.379776 0.146535 11 6 0 2.276090 0.774385 -0.636616 12 6 0 2.316829 -0.633285 -0.677918 13 6 0 1.403193 -1.345155 0.065652 14 1 0 1.180359 2.439313 0.069439 15 1 0 2.775658 1.340420 -1.399355 16 1 0 2.898127 -1.126768 -1.433248 17 1 0 1.302568 -2.405183 -0.077774 18 6 0 0.932630 0.737943 1.462589 19 1 0 -0.028650 1.104428 1.787920 20 1 0 1.654138 1.069732 2.201441 21 6 0 0.965920 -0.809315 1.417452 22 1 0 0.025809 -1.235076 1.730905 23 1 0 1.705341 -1.151535 2.134235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2045976 0.8998789 0.6865660 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4755933076 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 0.013509 -0.000418 0.015938 Ang= 2.39 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603038255 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001438665 0.000303591 -0.000680025 2 6 -0.000456764 0.003049185 -0.001481035 3 1 -0.000157207 0.000097750 0.000417033 4 6 0.001316339 -0.002720736 0.000214522 5 1 -0.000012642 -0.000177862 0.000436343 6 6 0.001392808 -0.000961422 -0.000325319 7 6 0.000479606 0.001272152 0.001122913 8 8 -0.000647969 -0.001685391 0.000405321 9 8 0.000439290 0.001091638 -0.000194743 10 6 0.001913216 -0.002993126 0.004685117 11 6 -0.000969018 0.012079789 -0.005250568 12 6 0.002607750 -0.004352419 0.003938615 13 6 -0.005601639 -0.003477596 -0.002567509 14 1 0.000907896 0.000230340 -0.000025568 15 1 -0.002777122 0.000820489 0.001135050 16 1 0.001252593 -0.000670198 -0.000958634 17 1 -0.000110544 -0.000409426 -0.000052756 18 6 0.001557034 -0.005323968 -0.000173430 19 1 0.000079120 -0.000106494 0.000829960 20 1 0.000255716 -0.001625392 -0.000770801 21 6 -0.000150917 0.003333578 0.000786665 22 1 0.000163521 0.000957081 -0.000561741 23 1 -0.000042402 0.001268438 -0.000929411 ------------------------------------------------------------------- Cartesian Forces: Max 0.012079789 RMS 0.002405149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007179999 RMS 0.001148415 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 27 28 30 31 32 33 34 35 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 --- -0.07101 -0.00108 0.00325 0.00589 0.01441 Eigenvalues --- 0.01630 0.01803 0.01954 0.02130 0.02301 Eigenvalues --- 0.02566 0.02953 0.03060 0.03176 0.03488 Eigenvalues --- 0.03603 0.03766 0.04722 0.04879 0.05243 Eigenvalues --- 0.05488 0.06493 0.06877 0.07040 0.07083 Eigenvalues --- 0.07397 0.07959 0.08697 0.09457 0.09805 Eigenvalues --- 0.10583 0.10835 0.11848 0.14469 0.15361 Eigenvalues --- 0.15751 0.17787 0.18991 0.19306 0.19398 Eigenvalues --- 0.22983 0.23667 0.25296 0.27819 0.29394 Eigenvalues --- 0.30565 0.32841 0.34019 0.34711 0.35826 Eigenvalues --- 0.35830 0.35885 0.35905 0.36005 0.36042 Eigenvalues --- 0.37069 0.37079 0.41376 0.42336 0.54742 Eigenvalues --- 0.56904 1.01348 1.022751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.53365 0.51259 0.20275 0.16918 -0.15940 D71 D54 D78 D8 D6 1 0.14788 -0.12980 -0.12819 -0.12632 0.12621 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05065 0.01316 -0.00119 -0.07101 2 R2 0.05217 0.00886 -0.00074 -0.00108 3 R3 0.00388 -0.00447 -0.00041 0.00325 4 R4 0.02977 -0.10572 -0.00049 0.00589 5 R5 0.00668 -0.00658 -0.00034 0.01441 6 R6 -0.35308 0.51259 -0.00237 0.01630 7 R7 0.00390 -0.00569 0.00061 0.01803 8 R8 0.00486 -0.00321 -0.00002 0.01954 9 R9 -0.39293 0.53365 0.00026 0.02130 10 R10 0.00599 -0.00239 0.00011 0.02301 11 R11 0.00526 -0.00302 -0.00012 0.02566 12 R12 0.27959 0.05179 -0.00021 0.02953 13 R13 0.26495 0.05685 -0.00056 0.03060 14 R14 0.04937 -0.08455 -0.00003 0.03176 15 R15 0.00127 -0.00224 -0.00034 0.03488 16 R16 0.00648 -0.00519 -0.00025 0.03603 17 R17 -0.23340 0.20275 -0.00076 0.03766 18 R18 -0.00043 0.00332 -0.00065 0.04722 19 R19 0.04932 -0.10367 -0.00004 0.04879 20 R20 -0.00046 0.00395 -0.00037 0.05243 21 R21 0.00121 -0.00408 0.00058 0.05488 22 R22 0.00974 0.00541 0.00066 0.06493 23 R23 -0.00107 -0.00005 0.00002 0.06877 24 R24 -0.00074 0.00235 0.00036 0.07040 25 R25 -0.16821 0.03724 -0.00148 0.07083 26 R26 -0.00360 0.00144 0.00013 0.07397 27 R27 -0.00085 0.00221 -0.00011 0.07959 28 A1 0.03709 -0.02605 0.00007 0.08697 29 A2 0.02598 0.04286 -0.00050 0.09457 30 A3 -0.10385 -0.00443 0.00010 0.09805 31 A4 0.00247 -0.08764 0.00036 0.10583 32 A5 0.01858 0.01972 0.00156 0.10835 33 A6 0.03945 -0.00792 -0.00010 0.11848 34 A7 0.07601 -0.02345 -0.00069 0.14469 35 A8 0.02088 0.03709 0.00040 0.15361 36 A9 0.02163 0.01311 0.00019 0.15751 37 A10 0.00975 -0.00106 0.00590 0.17787 38 A11 -0.10014 0.00826 -0.00280 0.18991 39 A12 0.02128 -0.08414 0.00039 0.19306 40 A13 0.08366 -0.03384 0.00143 0.19398 41 A14 -0.04835 -0.00021 0.00432 0.22983 42 A15 0.04775 -0.01389 0.00082 0.23667 43 A16 0.00023 0.01406 -0.00201 0.25296 44 A17 -0.04738 -0.00173 -0.00011 0.27819 45 A18 0.04630 -0.00820 0.00255 0.29394 46 A19 -0.00049 0.00984 -0.00621 0.30565 47 A20 -0.07347 0.03892 -0.00007 0.32841 48 A21 -0.05798 0.03277 -0.00038 0.34019 49 A22 0.03023 -0.05524 -0.00221 0.34711 50 A23 0.02820 -0.00242 0.00013 0.35826 51 A24 0.02751 -0.06968 -0.00024 0.35830 52 A25 0.04932 0.01477 0.00018 0.35885 53 A26 -0.11836 0.03455 -0.00063 0.35905 54 A27 0.03282 0.00395 -0.00056 0.36005 55 A28 0.04094 0.00837 -0.00048 0.36042 56 A29 -0.01292 0.00017 -0.00072 0.37069 57 A30 -0.02099 -0.01566 0.00000 0.37079 58 A31 0.04333 0.01858 0.00855 0.41376 59 A32 -0.02326 -0.01749 -0.00406 0.42336 60 A33 -0.01610 -0.00502 0.00225 0.54742 61 A34 0.01237 -0.04945 -0.00001 0.56904 62 A35 0.05932 -0.02070 0.00126 1.01348 63 A36 0.01575 -0.06922 0.00131 1.02275 64 A37 0.04872 0.00817 0.000001000.00000 65 A38 -0.12049 0.03509 0.000001000.00000 66 A39 0.03432 0.01544 0.000001000.00000 67 A40 0.00403 -0.00376 0.000001000.00000 68 A41 -0.00293 -0.02333 0.000001000.00000 69 A42 0.03196 0.02577 0.000001000.00000 70 A43 0.00557 -0.00013 0.000001000.00000 71 A44 -0.04134 -0.00200 0.000001000.00000 72 A45 0.00318 0.00094 0.000001000.00000 73 A46 -0.07134 0.05746 0.000001000.00000 74 A47 0.03125 0.02560 0.000001000.00000 75 A48 0.00176 -0.00575 0.000001000.00000 76 A49 0.00087 -0.01252 0.000001000.00000 77 A50 -0.03900 0.00009 0.000001000.00000 78 A51 0.00265 -0.00794 0.000001000.00000 79 A52 0.00297 -0.00210 0.000001000.00000 80 A53 -0.07811 0.06377 0.000001000.00000 81 D1 -0.13648 0.03785 0.000001000.00000 82 D2 -0.06950 0.04533 0.000001000.00000 83 D3 0.13909 -0.03652 0.000001000.00000 84 D4 0.07169 -0.04035 0.000001000.00000 85 D5 -0.00151 -0.00210 0.000001000.00000 86 D6 -0.15551 0.12621 0.000001000.00000 87 D7 -0.04922 0.09297 0.000001000.00000 88 D8 0.15773 -0.12632 0.000001000.00000 89 D9 0.00373 0.00200 0.000001000.00000 90 D10 0.11002 -0.03125 0.000001000.00000 91 D11 0.04833 -0.10463 0.000001000.00000 92 D12 -0.10567 0.02369 0.000001000.00000 93 D13 0.00062 -0.00956 0.000001000.00000 94 D14 0.02276 -0.10997 0.000001000.00000 95 D15 0.09768 -0.10534 0.000001000.00000 96 D16 -0.08493 0.01899 0.000001000.00000 97 D17 -0.01001 0.02362 0.000001000.00000 98 D18 -0.00769 0.00613 0.000001000.00000 99 D19 0.06723 0.01076 0.000001000.00000 100 D20 0.10057 0.00757 0.000001000.00000 101 D21 0.03684 0.01407 0.000001000.00000 102 D22 -0.01760 0.02049 0.000001000.00000 103 D23 0.06108 -0.00052 0.000001000.00000 104 D24 -0.00265 0.00598 0.000001000.00000 105 D25 -0.05709 0.01241 0.000001000.00000 106 D26 0.00168 -0.01071 0.000001000.00000 107 D27 -0.06205 -0.00421 0.000001000.00000 108 D28 -0.11650 0.00221 0.000001000.00000 109 D29 0.07794 -0.02238 0.000001000.00000 110 D30 0.00264 -0.03093 0.000001000.00000 111 D31 -0.02763 0.10488 0.000001000.00000 112 D32 -0.10293 0.09632 0.000001000.00000 113 D33 0.02995 -0.01129 0.000001000.00000 114 D34 -0.04535 -0.01984 0.000001000.00000 115 D35 -0.06255 0.01656 0.000001000.00000 116 D36 -0.00090 0.01962 0.000001000.00000 117 D37 0.04742 0.00575 0.000001000.00000 118 D38 -0.09668 0.01161 0.000001000.00000 119 D39 -0.03503 0.01467 0.000001000.00000 120 D40 0.01329 0.00080 0.000001000.00000 121 D41 -0.00555 0.01766 0.000001000.00000 122 D42 0.05610 0.02073 0.000001000.00000 123 D43 0.10443 0.00686 0.000001000.00000 124 D44 -0.02701 -0.00043 0.000001000.00000 125 D45 0.05827 0.00916 0.000001000.00000 126 D46 0.01913 -0.00486 0.000001000.00000 127 D47 -0.06673 -0.00997 0.000001000.00000 128 D48 0.06793 0.02586 0.000001000.00000 129 D49 -0.05411 -0.02116 0.000001000.00000 130 D50 0.04259 -0.02231 0.000001000.00000 131 D51 0.06574 -0.05192 0.000001000.00000 132 D52 -0.01808 0.01096 0.000001000.00000 133 D53 0.00507 -0.01865 0.000001000.00000 134 D54 0.06919 -0.12980 0.000001000.00000 135 D55 0.09234 -0.15940 0.000001000.00000 136 D56 -0.00791 0.01279 0.000001000.00000 137 D57 -0.01491 0.02794 0.000001000.00000 138 D58 -0.03503 0.02721 0.000001000.00000 139 D59 -0.02951 0.11105 0.000001000.00000 140 D60 -0.03650 0.12620 0.000001000.00000 141 D61 -0.05662 0.12547 0.000001000.00000 142 D62 0.04870 -0.02667 0.000001000.00000 143 D63 0.04170 -0.01152 0.000001000.00000 144 D64 0.02158 -0.01225 0.000001000.00000 145 D65 -0.00038 -0.01097 0.000001000.00000 146 D66 0.01660 -0.03051 0.000001000.00000 147 D67 -0.02488 0.01591 0.000001000.00000 148 D68 -0.00789 -0.00362 0.000001000.00000 149 D69 -0.06818 0.04510 0.000001000.00000 150 D70 0.01919 -0.00764 0.000001000.00000 151 D71 -0.06951 0.14788 0.000001000.00000 152 D72 -0.08431 0.06640 0.000001000.00000 153 D73 0.00307 0.01366 0.000001000.00000 154 D74 -0.08563 0.16918 0.000001000.00000 155 D75 0.06554 -0.03762 0.000001000.00000 156 D76 0.03948 -0.02158 0.000001000.00000 157 D77 0.04442 -0.03428 0.000001000.00000 158 D78 0.05944 -0.12819 0.000001000.00000 159 D79 0.03338 -0.11215 0.000001000.00000 160 D80 0.03832 -0.12485 0.000001000.00000 161 D81 -0.02042 0.01938 0.000001000.00000 162 D82 -0.04647 0.03542 0.000001000.00000 163 D83 -0.04154 0.02271 0.000001000.00000 164 D84 -0.08183 0.05607 0.000001000.00000 165 D85 -0.08013 0.02647 0.000001000.00000 166 D86 -0.09534 0.02644 0.000001000.00000 167 D87 -0.00310 -0.00040 0.000001000.00000 168 D88 0.00118 -0.01324 0.000001000.00000 169 D89 0.01780 -0.00597 0.000001000.00000 170 D90 -0.00574 0.01333 0.000001000.00000 171 D91 -0.00147 0.00048 0.000001000.00000 172 D92 0.01516 0.00776 0.000001000.00000 173 D93 -0.02043 0.01261 0.000001000.00000 174 D94 -0.01615 -0.00023 0.000001000.00000 175 D95 0.00047 0.00705 0.000001000.00000 176 D96 0.05116 -0.05484 0.000001000.00000 177 D97 0.06327 -0.02506 0.000001000.00000 178 D98 0.04751 -0.03578 0.000001000.00000 RFO step: Lambda0=1.988698033D-05 Lambda=-1.90813485D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.05382448 RMS(Int)= 0.00521889 Iteration 2 RMS(Cart)= 0.00499749 RMS(Int)= 0.00099960 Iteration 3 RMS(Cart)= 0.00001186 RMS(Int)= 0.00099953 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00099953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00147 0.00000 0.00176 0.00236 2.63883 R2 2.63525 0.00125 0.00000 -0.00185 -0.00073 2.63453 R3 2.01003 -0.00020 0.00000 -0.00097 -0.00097 2.00905 R4 2.58814 0.00251 0.00000 0.01000 0.00929 2.59743 R5 2.79758 0.00048 0.00000 0.00170 0.00222 2.79980 R6 4.26143 0.00034 0.00000 -0.01502 -0.01538 4.24605 R7 2.00987 -0.00022 0.00000 -0.00128 -0.00128 2.00859 R8 2.79971 0.00010 0.00000 -0.00068 -0.00078 2.79893 R9 4.26690 -0.00018 0.00000 0.04155 0.03976 4.30666 R10 2.24968 0.00139 0.00000 0.00160 0.00344 2.25312 R11 2.25031 0.00098 0.00000 0.00034 0.00101 2.25132 R12 5.18845 0.00008 0.00000 -0.25288 -0.25281 4.93564 R13 5.02056 0.00011 0.00000 0.01166 0.01214 5.03270 R14 2.57557 0.00697 0.00000 0.00961 0.01009 2.58566 R15 2.02984 -0.00008 0.00000 -0.00091 -0.00091 2.02893 R16 2.87167 -0.00147 0.00000 -0.00932 -0.00921 2.86245 R17 2.66237 -0.00718 0.00000 -0.02949 -0.02862 2.63375 R18 2.02803 0.00008 0.00000 0.00029 0.00029 2.02832 R19 2.60096 -0.00477 0.00000 -0.02695 -0.02656 2.57440 R20 2.02823 -0.00037 0.00000 -0.00083 -0.00083 2.02740 R21 2.03034 -0.00041 0.00000 -0.00145 -0.00145 2.02889 R22 2.86946 -0.00001 0.00000 -0.00083 -0.00189 2.86756 R23 2.03899 0.00020 0.00000 0.00160 0.00097 2.03996 R24 2.04977 -0.00014 0.00000 0.00013 0.00013 2.04990 R25 2.92581 0.00484 0.00000 0.03540 0.03421 2.96002 R26 2.03822 0.00055 0.00000 0.00159 0.00157 2.03979 R27 2.05071 -0.00024 0.00000 -0.00115 -0.00115 2.04956 A1 1.91828 0.00200 0.00000 0.01046 0.01069 1.92897 A2 2.20690 -0.00006 0.00000 0.00443 0.00440 2.21130 A3 2.08851 0.00007 0.00000 0.00235 0.00281 2.09132 A4 1.57640 -0.00007 0.00000 0.01591 0.01668 1.59309 A5 1.88551 0.00010 0.00000 0.00136 0.00109 1.88660 A6 1.87951 -0.00051 0.00000 -0.00236 -0.00368 1.87583 A7 1.68692 0.00041 0.00000 -0.03509 -0.03543 1.65149 A8 2.20777 -0.00071 0.00000 0.00762 0.00731 2.21509 A9 1.88367 0.00087 0.00000 0.00086 0.00181 1.88547 A10 1.87285 -0.00042 0.00000 -0.00017 -0.00154 1.87131 A11 2.08928 0.00002 0.00000 0.00155 0.00110 2.09038 A12 1.58868 0.00035 0.00000 -0.03406 -0.03276 1.55592 A13 1.68019 -0.00037 0.00000 0.01774 0.01655 1.69675 A14 1.86439 -0.00166 0.00000 -0.00425 -0.00516 1.85924 A15 2.12923 0.00165 0.00000 0.00207 0.00376 2.13299 A16 2.28955 0.00001 0.00000 0.00201 0.00070 2.29025 A17 1.86502 -0.00131 0.00000 -0.00568 -0.00612 1.85890 A18 2.13156 0.00132 0.00000 0.00582 0.00592 2.13749 A19 2.28635 -0.00001 0.00000 -0.00047 -0.00027 2.28608 A20 1.09796 0.00051 0.00000 0.09444 0.09331 1.19127 A21 1.14410 -0.00012 0.00000 -0.04372 -0.04545 1.09865 A22 1.64030 -0.00074 0.00000 0.00534 0.00635 1.64665 A23 1.71473 -0.00046 0.00000 -0.00620 -0.00628 1.70845 A24 1.72769 0.00088 0.00000 -0.01645 -0.01808 1.70961 A25 2.09272 0.00149 0.00000 0.00793 0.00795 2.10067 A26 2.08741 -0.00058 0.00000 -0.00334 -0.00353 2.08388 A27 2.02552 -0.00075 0.00000 0.00249 0.00274 2.02826 A28 2.07205 0.00018 0.00000 0.00810 0.00752 2.07957 A29 2.08759 0.00157 0.00000 0.01177 0.01153 2.09912 A30 2.08597 -0.00151 0.00000 -0.00638 -0.00695 2.07902 A31 2.07343 0.00201 0.00000 0.00928 0.00896 2.08239 A32 2.08942 -0.00149 0.00000 -0.00815 -0.00812 2.08130 A33 2.09660 -0.00054 0.00000 -0.00345 -0.00333 2.09327 A34 1.64881 0.00052 0.00000 -0.00789 -0.00701 1.64180 A35 1.72084 -0.00042 0.00000 -0.01300 -0.01250 1.70833 A36 1.71762 -0.00007 0.00000 0.00415 0.00231 1.71993 A37 2.09478 -0.00028 0.00000 0.00274 0.00278 2.09756 A38 2.08242 0.00069 0.00000 0.00892 0.00903 2.09144 A39 2.02643 -0.00042 0.00000 -0.00446 -0.00460 2.02183 A40 1.93481 0.00067 0.00000 -0.00027 0.00108 1.93589 A41 1.85746 -0.00016 0.00000 -0.01098 -0.01166 1.84580 A42 1.97261 -0.00193 0.00000 -0.01086 -0.01079 1.96182 A43 1.85806 -0.00061 0.00000 -0.00476 -0.00355 1.85451 A44 1.94699 0.00120 0.00000 0.01729 0.01443 1.96141 A45 1.88729 0.00085 0.00000 0.00875 0.00969 1.89698 A46 2.15132 -0.00060 0.00000 0.03661 0.03275 2.18406 A47 1.96579 -0.00013 0.00000 -0.00052 -0.00083 1.96496 A48 1.95026 0.00001 0.00000 -0.00143 -0.00165 1.94862 A49 1.85513 -0.00090 0.00000 -0.00838 -0.00844 1.84669 A50 1.94687 0.00031 0.00000 0.00232 0.00147 1.94834 A51 1.88656 0.00071 0.00000 0.01219 0.01302 1.89959 A52 1.85195 -0.00002 0.00000 -0.00439 -0.00369 1.84826 A53 2.16187 0.00058 0.00000 -0.00938 -0.01240 2.14948 D1 -0.11996 -0.00001 0.00000 0.02490 0.02557 -0.09439 D2 3.02685 0.00029 0.00000 0.05538 0.05676 3.08360 D3 0.11295 0.00008 0.00000 -0.01080 -0.01135 0.10160 D4 -3.05025 0.00003 0.00000 -0.02503 -0.02632 -3.07657 D5 -0.01142 -0.00016 0.00000 0.02017 0.02017 0.00875 D6 2.65070 0.00032 0.00000 0.04209 0.04314 2.69385 D7 -1.83886 0.00008 0.00000 0.06226 0.06183 -1.77703 D8 -2.67391 -0.00042 0.00000 0.00191 0.00101 -2.67290 D9 -0.01178 0.00006 0.00000 0.02382 0.02399 0.01221 D10 1.78184 -0.00018 0.00000 0.04399 0.04267 1.82452 D11 1.80465 -0.00072 0.00000 0.04187 0.04187 1.84652 D12 -1.81641 -0.00023 0.00000 0.06378 0.06484 -1.75157 D13 -0.02278 -0.00047 0.00000 0.08395 0.08353 0.06074 D14 -2.76117 -0.00021 0.00000 -0.02607 -0.02647 -2.78763 D15 0.40467 -0.00018 0.00000 -0.01020 -0.00983 0.39484 D16 -0.06047 -0.00001 0.00000 -0.00857 -0.00831 -0.06878 D17 3.10537 0.00002 0.00000 0.00731 0.00833 3.11370 D18 1.87823 -0.00038 0.00000 -0.02459 -0.02567 1.85256 D19 -1.23912 -0.00035 0.00000 -0.00872 -0.00903 -1.24815 D20 1.25917 -0.00019 0.00000 -0.06299 -0.06256 1.19661 D21 -0.85776 0.00006 0.00000 -0.06166 -0.06171 -0.91947 D22 -2.92037 0.00062 0.00000 -0.05482 -0.05442 -2.97479 D23 -0.98719 0.00003 0.00000 -0.07375 -0.07331 -1.06050 D24 -3.10412 0.00028 0.00000 -0.07241 -0.07246 3.10660 D25 1.11645 0.00084 0.00000 -0.06557 -0.06517 1.05128 D26 -2.93088 -0.00010 0.00000 -0.06101 -0.06028 -2.99115 D27 1.23538 0.00015 0.00000 -0.05967 -0.05943 1.17595 D28 -0.82723 0.00071 0.00000 -0.05283 -0.05214 -0.87937 D29 0.07992 -0.00013 0.00000 -0.03100 -0.03134 0.04858 D30 -3.06754 -0.00047 0.00000 -0.06535 -0.06642 -3.13396 D31 2.78039 0.00006 0.00000 -0.00886 -0.00831 2.77209 D32 -0.36707 -0.00028 0.00000 -0.04321 -0.04339 -0.41046 D33 -1.84852 0.00026 0.00000 -0.03788 -0.03661 -1.88512 D34 1.28720 -0.00008 0.00000 -0.07223 -0.07168 1.21552 D35 1.03899 -0.00199 0.00000 -0.08980 -0.08969 0.94930 D36 -3.13231 -0.00070 0.00000 -0.08160 -0.08129 3.06958 D37 -1.06967 -0.00139 0.00000 -0.08469 -0.08432 -1.15399 D38 -1.21161 -0.00126 0.00000 -0.08387 -0.08408 -1.29569 D39 0.90027 0.00003 0.00000 -0.07566 -0.07568 0.82459 D40 2.96291 -0.00065 0.00000 -0.07875 -0.07871 2.88420 D41 2.97650 -0.00130 0.00000 -0.08225 -0.08185 2.89465 D42 -1.19481 -0.00001 0.00000 -0.07405 -0.07345 -1.26826 D43 0.86783 -0.00069 0.00000 -0.07714 -0.07648 0.79136 D44 1.42619 -0.00030 0.00000 0.04672 0.04583 1.47203 D45 -1.70877 0.00010 0.00000 0.08550 0.08561 -1.62316 D46 -1.44412 -0.00020 0.00000 0.07321 0.07339 -1.37073 D47 1.67007 -0.00027 0.00000 0.05512 0.05432 1.72440 D48 0.94091 -0.00015 0.00000 -0.11921 -0.12036 0.82055 D49 -0.91870 0.00059 0.00000 -0.12109 -0.12071 -1.03941 D50 -1.18510 -0.00026 0.00000 0.01213 0.01362 -1.17148 D51 1.66422 0.00036 0.00000 0.06222 0.06324 1.72746 D52 -2.96329 0.00044 0.00000 0.01464 0.01557 -2.94772 D53 -0.11397 0.00106 0.00000 0.06473 0.06519 -0.04878 D54 0.60719 0.00020 0.00000 -0.00455 -0.00436 0.60282 D55 -2.82668 0.00083 0.00000 0.04554 0.04526 -2.78143 D56 -1.04009 0.00010 0.00000 -0.03706 -0.03414 -1.07424 D57 -3.05362 0.00057 0.00000 -0.02513 -0.02400 -3.07763 D58 1.16059 0.00073 0.00000 -0.02262 -0.02244 1.13816 D59 -2.78246 0.00059 0.00000 -0.03255 -0.02990 -2.81236 D60 1.48720 0.00107 0.00000 -0.02062 -0.01976 1.46744 D61 -0.58177 0.00122 0.00000 -0.01811 -0.01819 -0.59997 D62 0.77203 -0.00017 0.00000 -0.05240 -0.05036 0.72167 D63 -1.24150 0.00031 0.00000 -0.04047 -0.04022 -1.28172 D64 2.97272 0.00046 0.00000 -0.03796 -0.03865 2.93406 D65 0.00848 -0.00006 0.00000 0.01132 0.01117 0.01965 D66 2.91812 -0.00021 0.00000 -0.00029 -0.00096 2.91716 D67 -2.84111 -0.00121 0.00000 -0.04181 -0.04100 -2.88211 D68 0.06853 -0.00136 0.00000 -0.05343 -0.05312 0.01541 D69 1.16682 0.00029 0.00000 0.01437 0.01278 1.17959 D70 2.95773 0.00005 0.00000 -0.00513 -0.00560 2.95213 D71 -0.61779 -0.00008 0.00000 0.01241 0.01247 -0.60533 D72 -1.74185 0.00056 0.00000 0.02666 0.02562 -1.71622 D73 0.04907 0.00033 0.00000 0.00716 0.00725 0.05631 D74 2.75673 0.00019 0.00000 0.02470 0.02531 2.78204 D75 -1.16972 -0.00062 0.00000 -0.03847 -0.03808 -1.20781 D76 1.03789 -0.00030 0.00000 -0.03691 -0.03811 0.99978 D77 3.05069 -0.00084 0.00000 -0.04774 -0.04815 3.00254 D78 0.57534 0.00013 0.00000 -0.04303 -0.04269 0.53266 D79 2.78296 0.00044 0.00000 -0.04148 -0.04271 2.74025 D80 -1.48742 -0.00010 0.00000 -0.05230 -0.05276 -1.54018 D81 -2.98365 0.00002 0.00000 -0.02458 -0.02376 -3.00741 D82 -0.77603 0.00033 0.00000 -0.02303 -0.02379 -0.79982 D83 1.23677 -0.00021 0.00000 -0.03385 -0.03383 1.20293 D84 0.38885 -0.00054 0.00000 0.11142 0.11379 0.50264 D85 2.40200 -0.00073 0.00000 0.09561 0.09858 2.50058 D86 -1.82603 0.00057 0.00000 0.11264 0.11606 -1.70998 D87 0.00335 0.00010 0.00000 0.04493 0.04458 0.04794 D88 -2.20608 -0.00006 0.00000 0.04538 0.04628 -2.15980 D89 2.04757 -0.00064 0.00000 0.04207 0.04201 2.08958 D90 2.19751 0.00043 0.00000 0.04993 0.04906 2.24657 D91 -0.01192 0.00028 0.00000 0.05039 0.05075 0.03883 D92 -2.04146 -0.00030 0.00000 0.04707 0.04649 -1.99498 D93 -2.04820 0.00088 0.00000 0.05924 0.05911 -1.98909 D94 2.02555 0.00073 0.00000 0.05970 0.06080 2.08635 D95 -0.00399 0.00015 0.00000 0.05639 0.05653 0.05255 D96 -0.40429 -0.00032 0.00000 0.11352 0.11241 -0.29189 D97 1.81359 -0.00024 0.00000 0.11354 0.11116 1.92475 D98 -2.41905 0.00076 0.00000 0.12677 0.12537 -2.29368 Item Value Threshold Converged? Maximum Force 0.007180 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 0.290495 0.001800 NO RMS Displacement 0.054608 0.001200 NO Predicted change in Energy=-1.276206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.916279 0.111764 0.424708 2 6 0 0.290458 0.703172 -1.098261 3 1 0 -0.065657 1.314209 -1.892045 4 6 0 0.357027 -0.669650 -1.084766 5 1 0 0.070471 -1.330420 -1.866446 6 6 0 1.426599 -1.067486 -0.140576 7 6 0 1.326864 1.223215 -0.176017 8 8 0 1.833427 -2.141890 0.178371 9 8 0 1.638629 2.339595 0.099319 10 6 0 -1.406889 -1.418489 0.148776 11 6 0 -2.342005 -0.742072 -0.586203 12 6 0 -2.360789 0.650889 -0.544190 13 6 0 -1.434570 1.307995 0.208289 14 1 0 -1.255754 -2.470757 -0.001709 15 1 0 -2.900165 -1.249164 -1.349993 16 1 0 -2.943517 1.189310 -1.266370 17 1 0 -1.321871 2.371861 0.117751 18 6 0 -0.973853 -0.865597 1.490879 19 1 0 -0.031584 -1.293452 1.798106 20 1 0 -1.712551 -1.213511 2.205014 21 6 0 -0.953172 0.700488 1.512836 22 1 0 0.016224 1.081702 1.795811 23 1 0 -1.643156 1.049208 2.273514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.304885 0.000000 3 H 3.277391 1.063145 0.000000 4 C 2.306596 1.374500 2.183130 0.000000 5 H 3.276628 2.184948 2.648254 1.062900 0.000000 6 C 1.396411 2.311537 3.311637 1.481132 2.210621 7 C 1.394132 1.481593 2.211820 2.312865 3.310155 8 O 2.268591 3.479213 4.453961 2.437778 2.819179 9 O 2.268523 2.435086 2.814523 3.478521 4.448861 10 C 3.668959 2.989570 3.664900 2.278988 2.500293 11 C 4.459144 3.046440 3.333958 2.745649 2.793782 12 C 4.418453 2.709028 2.743052 3.069620 3.403670 13 C 3.564547 2.246910 2.507063 2.965281 3.678438 14 H 4.112547 3.696893 4.394960 2.649163 2.556655 15 H 5.310351 3.749008 3.859940 3.318959 3.016291 16 H 5.257230 3.274627 2.947736 3.792401 3.974073 17 H 3.960792 2.619697 2.595377 3.676348 4.425216 18 C 3.231844 3.280726 4.125597 2.905785 3.546591 19 H 2.766771 3.532585 4.518658 2.975079 3.666158 20 H 4.253733 4.312464 5.087978 3.924486 4.446304 21 C 3.124799 2.892136 3.571771 3.215810 4.073325 22 H 2.535924 2.931577 3.696086 3.388378 4.385590 23 H 4.119036 3.902239 4.462131 4.270041 5.073304 6 7 8 9 10 6 C 0.000000 7 C 2.293145 0.000000 8 O 1.192301 3.421422 0.000000 9 O 3.422090 1.191348 4.486413 0.000000 10 C 2.869770 3.815429 3.320216 4.837439 0.000000 11 C 3.808786 4.182249 4.469709 5.080557 1.368275 12 C 4.178519 3.749919 5.090496 4.388755 2.381691 13 C 3.735091 2.789336 4.752095 3.243552 2.727274 14 H 3.030425 4.510624 3.111852 5.614904 1.073665 15 H 4.496286 5.035738 5.053687 5.964927 2.122464 16 H 5.045637 4.407513 6.000280 4.917756 3.341329 17 H 4.410207 2.901979 5.507588 2.960733 3.791430 18 C 2.909394 3.526326 3.351481 4.362884 1.514745 19 H 2.436359 3.475076 2.611830 4.344481 2.151136 20 H 3.921400 4.565630 4.188452 5.318733 2.088914 21 C 3.394527 2.885139 4.198219 3.376705 2.560582 22 H 3.218347 2.371900 4.038550 2.663190 3.314956 23 H 4.442028 3.853764 5.163270 4.142745 3.264945 11 12 13 14 15 11 C 0.000000 12 C 1.393721 0.000000 13 C 2.378535 1.362312 0.000000 14 H 2.123659 3.355601 3.788805 0.000000 15 H 1.073341 2.133177 3.333957 2.452397 0.000000 16 H 2.134170 1.072853 2.113203 4.224216 2.440292 17 H 3.351538 2.116427 1.073643 4.844543 4.213918 18 C 2.490255 2.892201 2.565502 2.209939 3.453746 19 H 3.365560 3.833015 3.356101 2.474666 4.259254 20 H 2.899890 3.384424 3.228339 2.580496 3.748303 21 C 2.901000 2.493031 1.517449 3.527350 3.973376 22 H 3.815939 3.363242 2.162461 4.179590 4.882043 23 H 3.446021 2.934811 2.091801 4.209142 4.471285 16 17 18 19 20 16 H 0.000000 17 H 2.438023 0.000000 18 C 3.962908 3.533798 0.000000 19 H 4.902497 4.233551 1.079500 0.000000 20 H 4.397651 4.167036 1.084761 1.731362 0.000000 21 C 3.453173 2.208096 1.566375 2.215062 2.172362 22 H 4.260118 2.504175 2.205722 2.375636 2.902432 23 H 3.773771 2.549500 2.174158 2.882921 2.264819 21 22 23 21 C 0.000000 22 H 1.079411 0.000000 23 H 1.084580 1.727077 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.971114 0.042889 0.371708 2 6 0 -0.397512 -0.698247 -1.140571 3 1 0 -0.088290 -1.352626 -1.919319 4 6 0 -0.369333 0.675787 -1.162608 5 1 0 -0.041876 1.294875 -1.962144 6 6 0 -1.404236 1.170615 -0.225660 7 6 0 -1.462637 -1.121661 -0.201770 8 8 0 -1.734522 2.278373 0.066514 9 8 0 -1.849146 -2.206423 0.103539 10 6 0 1.448107 1.332723 0.045338 11 6 0 2.330742 0.574730 -0.674786 12 6 0 2.253782 -0.814665 -0.596582 13 6 0 1.288295 -1.386740 0.175726 14 1 0 1.369031 2.388684 -0.132005 15 1 0 2.918663 1.022287 -1.453311 16 1 0 2.794435 -1.410407 -1.306370 17 1 0 1.102162 -2.442280 0.113280 18 6 0 0.984752 0.845754 1.402768 19 1 0 0.075727 1.345338 1.701780 20 1 0 1.749216 1.160174 2.105222 21 6 0 0.856401 -0.714091 1.465556 22 1 0 -0.135513 -1.020135 1.761478 23 1 0 1.524535 -1.089857 2.232832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2018523 0.9094148 0.6900130 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5679582363 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999350 0.025232 0.002988 0.025568 Ang= 4.13 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603190721 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002101999 0.000021853 0.000866223 2 6 0.001592846 -0.002765314 -0.000601175 3 1 0.000030124 -0.000076587 -0.000181974 4 6 0.000467379 0.002095720 -0.001229150 5 1 -0.000222011 0.000264985 -0.000450861 6 6 -0.002095124 0.000181354 0.001674097 7 6 -0.000938785 -0.000841282 -0.000349252 8 8 0.000515833 0.002026403 -0.001487775 9 8 0.001302591 -0.000530579 -0.000758230 10 6 0.000058633 0.000542975 -0.001485490 11 6 -0.000832711 -0.004942004 -0.000662518 12 6 -0.005704223 0.000873392 -0.003806920 13 6 0.004522196 0.003269280 0.003974975 14 1 -0.000647889 -0.000188035 0.000141683 15 1 0.000319470 -0.000372474 0.000095835 16 1 0.000057660 0.000093675 -0.000613266 17 1 0.000013940 0.000345471 0.000140017 18 6 -0.000314854 0.002336176 0.000906828 19 1 0.000164030 0.001572344 0.000514425 20 1 -0.000019273 0.000764568 0.000722962 21 6 0.001116384 -0.002595618 0.002154096 22 1 -0.000981812 -0.000706497 0.000065132 23 1 -0.000506404 -0.001369806 0.000370336 ------------------------------------------------------------------- Cartesian Forces: Max 0.005704223 RMS 0.001663465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006873912 RMS 0.000871185 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 17 18 19 21 24 25 26 27 30 31 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 --- -0.07107 -0.00163 0.00238 0.00694 0.01529 Eigenvalues --- 0.01629 0.01805 0.01957 0.02119 0.02273 Eigenvalues --- 0.02556 0.02939 0.03007 0.03181 0.03403 Eigenvalues --- 0.03604 0.03786 0.04751 0.04879 0.05196 Eigenvalues --- 0.05486 0.06459 0.06917 0.07045 0.07125 Eigenvalues --- 0.07451 0.07952 0.08640 0.09456 0.09668 Eigenvalues --- 0.10614 0.10925 0.11809 0.14548 0.15457 Eigenvalues --- 0.15820 0.18103 0.19050 0.19314 0.19621 Eigenvalues --- 0.23005 0.23697 0.25343 0.27812 0.29404 Eigenvalues --- 0.30682 0.32780 0.34016 0.34898 0.35827 Eigenvalues --- 0.35831 0.35885 0.35912 0.36005 0.36043 Eigenvalues --- 0.37072 0.37080 0.41483 0.42483 0.54708 Eigenvalues --- 0.56969 1.00647 1.029511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.53455 0.51307 0.20163 0.16771 -0.15378 D71 D78 D80 D6 D8 1 0.15253 -0.13523 -0.13270 0.12708 -0.12640 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05399 0.01296 0.00136 -0.07107 2 R2 0.05278 0.00898 -0.00010 -0.00163 3 R3 0.00335 -0.00452 -0.00001 0.00238 4 R4 0.02205 -0.10459 0.00118 0.00694 5 R5 0.00428 -0.00656 0.00077 0.01529 6 R6 -0.33865 0.51307 0.00018 0.01629 7 R7 0.00339 -0.00574 -0.00045 0.01805 8 R8 0.00456 -0.00326 0.00060 0.01957 9 R9 -0.37533 0.53455 0.00022 0.02119 10 R10 0.00235 -0.00214 -0.00016 0.02273 11 R11 0.00751 -0.00316 0.00009 0.02556 12 R12 0.30942 0.06681 -0.00010 0.02939 13 R13 0.26583 0.04701 0.00033 0.03007 14 R14 0.04480 -0.08550 0.00045 0.03181 15 R15 0.00115 -0.00224 0.00045 0.03403 16 R16 0.00501 -0.00419 0.00031 0.03604 17 R17 -0.23535 0.20163 0.00071 0.03786 18 R18 -0.00039 0.00327 0.00014 0.04751 19 R19 0.04653 -0.10291 0.00017 0.04879 20 R20 -0.00030 0.00394 -0.00032 0.05196 21 R21 0.00116 -0.00401 -0.00022 0.05486 22 R22 0.00933 0.00464 -0.00014 0.06459 23 R23 -0.00115 -0.00025 -0.00018 0.06917 24 R24 -0.00063 0.00236 -0.00065 0.07045 25 R25 -0.17832 0.03741 -0.00064 0.07125 26 R26 -0.00391 0.00183 -0.00043 0.07451 27 R27 -0.00060 0.00230 -0.00101 0.07952 28 A1 0.03750 -0.02698 -0.00050 0.08640 29 A2 0.03028 0.04323 -0.00015 0.09456 30 A3 -0.10735 -0.00549 0.00051 0.09668 31 A4 -0.00689 -0.08886 0.00114 0.10614 32 A5 0.02448 0.01852 -0.00074 0.10925 33 A6 0.04222 -0.00846 0.00057 0.11809 34 A7 0.07244 -0.02242 -0.00092 0.14548 35 A8 0.02713 0.03554 -0.00008 0.15457 36 A9 0.02035 0.01345 0.00050 0.15820 37 A10 0.00760 -0.00070 -0.00356 0.18103 38 A11 -0.09948 0.00577 0.00161 0.19050 39 A12 0.01767 -0.08283 0.00092 0.19314 40 A13 0.08322 -0.03376 0.00127 0.19621 41 A14 -0.04816 -0.00039 -0.00410 0.23005 42 A15 0.04581 -0.01274 -0.00034 0.23697 43 A16 -0.00028 0.01285 0.00373 0.25343 44 A17 -0.05080 -0.00076 -0.00019 0.27812 45 A18 0.04923 -0.00945 -0.00077 0.29404 46 A19 -0.00111 0.00999 0.00110 0.30682 47 A20 -0.08744 0.04181 0.00006 0.32780 48 A21 -0.05408 0.03015 0.00237 0.34016 49 A22 0.02410 -0.05456 0.00614 0.34898 50 A23 0.02737 -0.00398 0.00028 0.35827 51 A24 0.02587 -0.06686 0.00038 0.35831 52 A25 0.05150 0.01413 0.00009 0.35885 53 A26 -0.11770 0.03265 0.00112 0.35912 54 A27 0.03498 0.00314 0.00019 0.36005 55 A28 0.04439 0.00755 0.00064 0.36043 56 A29 -0.01623 0.00130 0.00053 0.37072 57 A30 -0.02486 -0.01438 0.00051 0.37080 58 A31 0.04472 0.01938 -0.00405 0.41483 59 A32 -0.02474 -0.01724 0.00074 0.42483 60 A33 -0.01674 -0.00491 -0.00206 0.54708 61 A34 0.00949 -0.04830 -0.00019 0.56969 62 A35 0.05693 -0.01966 -0.00105 1.00647 63 A36 0.01304 -0.07168 -0.00221 1.02951 64 A37 0.05312 0.00627 0.000001000.00000 65 A38 -0.12295 0.03508 0.000001000.00000 66 A39 0.03767 0.01481 0.000001000.00000 67 A40 0.00269 -0.00318 0.000001000.00000 68 A41 0.00099 -0.02520 0.000001000.00000 69 A42 0.03202 0.02692 0.000001000.00000 70 A43 0.00255 0.00173 0.000001000.00000 71 A44 -0.03831 -0.00404 0.000001000.00000 72 A45 0.00084 0.00102 0.000001000.00000 73 A46 -0.06572 0.05185 0.000001000.00000 74 A47 0.03712 0.02292 0.000001000.00000 75 A48 0.00310 -0.00524 0.000001000.00000 76 A49 -0.00241 -0.01110 0.000001000.00000 77 A50 -0.04374 0.00126 0.000001000.00000 78 A51 0.00024 -0.00673 0.000001000.00000 79 A52 0.00614 -0.00370 0.000001000.00000 80 A53 -0.08029 0.06697 0.000001000.00000 81 D1 -0.14875 0.03553 0.000001000.00000 82 D2 -0.08137 0.04230 0.000001000.00000 83 D3 0.14762 -0.03529 0.000001000.00000 84 D4 0.07890 -0.04094 0.000001000.00000 85 D5 -0.00316 -0.00030 0.000001000.00000 86 D6 -0.15113 0.12708 0.000001000.00000 87 D7 -0.04625 0.09418 0.000001000.00000 88 D8 0.14702 -0.12640 0.000001000.00000 89 D9 -0.00094 0.00098 0.000001000.00000 90 D10 0.10393 -0.03192 0.000001000.00000 91 D11 0.03981 -0.10507 0.000001000.00000 92 D12 -0.10815 0.02231 0.000001000.00000 93 D13 -0.00328 -0.01059 0.000001000.00000 94 D14 0.01228 -0.11156 0.000001000.00000 95 D15 0.08778 -0.10464 0.000001000.00000 96 D16 -0.08626 0.01886 0.000001000.00000 97 D17 -0.01076 0.02578 0.000001000.00000 98 D18 -0.00863 0.00514 0.000001000.00000 99 D19 0.06687 0.01206 0.000001000.00000 100 D20 0.11221 0.00346 0.000001000.00000 101 D21 0.04639 0.01023 0.000001000.00000 102 D22 -0.00960 0.01650 0.000001000.00000 103 D23 0.07013 -0.00331 0.000001000.00000 104 D24 0.00431 0.00346 0.000001000.00000 105 D25 -0.05169 0.00973 0.000001000.00000 106 D26 0.00876 -0.01314 0.000001000.00000 107 D27 -0.05706 -0.00637 0.000001000.00000 108 D28 -0.11306 -0.00010 0.000001000.00000 109 D29 0.08853 -0.02052 0.000001000.00000 110 D30 0.01392 -0.02893 0.000001000.00000 111 D31 -0.01100 0.10511 0.000001000.00000 112 D32 -0.08561 0.09670 0.000001000.00000 113 D33 0.04205 -0.00988 0.000001000.00000 114 D34 -0.03256 -0.01829 0.000001000.00000 115 D35 -0.05416 0.01327 0.000001000.00000 116 D36 0.00839 0.01565 0.000001000.00000 117 D37 0.05696 0.00252 0.000001000.00000 118 D38 -0.09177 0.00722 0.000001000.00000 119 D39 -0.02921 0.00960 0.000001000.00000 120 D40 0.01935 -0.00352 0.000001000.00000 121 D41 0.00159 0.01467 0.000001000.00000 122 D42 0.06415 0.01705 0.000001000.00000 123 D43 0.11272 0.00393 0.000001000.00000 124 D44 -0.04430 0.00082 0.000001000.00000 125 D45 0.04226 0.00999 0.000001000.00000 126 D46 0.01759 -0.00366 0.000001000.00000 127 D47 -0.07039 -0.01125 0.000001000.00000 128 D48 0.08765 0.00901 0.000001000.00000 129 D49 -0.04151 -0.03975 0.000001000.00000 130 D50 0.04057 -0.02216 0.000001000.00000 131 D51 0.05263 -0.05005 0.000001000.00000 132 D52 -0.01671 0.01321 0.000001000.00000 133 D53 -0.00464 -0.01468 0.000001000.00000 134 D54 0.06210 -0.12590 0.000001000.00000 135 D55 0.07417 -0.15378 0.000001000.00000 136 D56 -0.00782 0.00844 0.000001000.00000 137 D57 -0.01267 0.02184 0.000001000.00000 138 D58 -0.03173 0.02163 0.000001000.00000 139 D59 -0.02358 0.10442 0.000001000.00000 140 D60 -0.02843 0.11783 0.000001000.00000 141 D61 -0.04749 0.11761 0.000001000.00000 142 D62 0.04633 -0.03121 0.000001000.00000 143 D63 0.04148 -0.01781 0.000001000.00000 144 D64 0.02242 -0.01803 0.000001000.00000 145 D65 0.00007 -0.01410 0.000001000.00000 146 D66 0.01250 -0.02747 0.000001000.00000 147 D67 -0.01292 0.01131 0.000001000.00000 148 D68 -0.00049 -0.00206 0.000001000.00000 149 D69 -0.06740 0.04653 0.000001000.00000 150 D70 0.01530 -0.00469 0.000001000.00000 151 D71 -0.06408 0.15253 0.000001000.00000 152 D72 -0.07887 0.06171 0.000001000.00000 153 D73 0.00384 0.01049 0.000001000.00000 154 D74 -0.07555 0.16771 0.000001000.00000 155 D75 0.06686 -0.04350 0.000001000.00000 156 D76 0.04018 -0.02769 0.000001000.00000 157 D77 0.04762 -0.04096 0.000001000.00000 158 D78 0.05515 -0.13523 0.000001000.00000 159 D79 0.02848 -0.11942 0.000001000.00000 160 D80 0.03591 -0.13270 0.000001000.00000 161 D81 -0.01520 0.01317 0.000001000.00000 162 D82 -0.04187 0.02898 0.000001000.00000 163 D83 -0.03444 0.01570 0.000001000.00000 164 D84 -0.09946 0.06868 0.000001000.00000 165 D85 -0.09555 0.03835 0.000001000.00000 166 D86 -0.11432 0.03842 0.000001000.00000 167 D87 -0.00414 0.00761 0.000001000.00000 168 D88 -0.00258 -0.00471 0.000001000.00000 169 D89 0.01511 0.00321 0.000001000.00000 170 D90 -0.00560 0.02180 0.000001000.00000 171 D91 -0.00404 0.00948 0.000001000.00000 172 D92 0.01365 0.01740 0.000001000.00000 173 D93 -0.02466 0.02219 0.000001000.00000 174 D94 -0.02310 0.00987 0.000001000.00000 175 D95 -0.00541 0.01779 0.000001000.00000 176 D96 0.03540 -0.04151 0.000001000.00000 177 D97 0.05272 -0.01400 0.000001000.00000 178 D98 0.03323 -0.02366 0.000001000.00000 RFO step: Lambda0=2.610382302D-05 Lambda=-1.63882272D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05916704 RMS(Int)= 0.00313254 Iteration 2 RMS(Cart)= 0.00353274 RMS(Int)= 0.00113985 Iteration 3 RMS(Cart)= 0.00001070 RMS(Int)= 0.00113980 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00113980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63883 -0.00084 0.00000 -0.00151 -0.00173 2.63711 R2 2.63453 -0.00088 0.00000 -0.00047 -0.00102 2.63351 R3 2.00905 0.00008 0.00000 0.00081 0.00081 2.00986 R4 2.59743 -0.00222 0.00000 -0.01281 -0.01321 2.58422 R5 2.79980 0.00028 0.00000 -0.00086 -0.00017 2.79964 R6 4.24605 0.00138 0.00000 -0.00967 -0.01143 4.23462 R7 2.00859 0.00023 0.00000 0.00213 0.00213 2.01072 R8 2.79893 0.00011 0.00000 0.00288 0.00347 2.80240 R9 4.30666 0.00129 0.00000 -0.00804 -0.00785 4.29881 R10 2.25312 -0.00218 0.00000 -0.00214 -0.00241 2.25071 R11 2.25132 -0.00074 0.00000 -0.00098 -0.00056 2.25076 R12 4.93564 0.00030 0.00000 0.05379 0.05386 4.98950 R13 5.03270 0.00122 0.00000 0.04446 0.04555 5.07825 R14 2.58566 -0.00011 0.00000 0.01040 0.01109 2.59676 R15 2.02893 0.00007 0.00000 0.00060 0.00060 2.02953 R16 2.86245 0.00270 0.00000 0.01492 0.01438 2.87683 R17 2.63375 0.00299 0.00000 0.01962 0.02063 2.65438 R18 2.02832 -0.00006 0.00000 -0.00030 -0.00030 2.02802 R19 2.57440 0.00687 0.00000 0.05321 0.05344 2.62783 R20 2.02740 0.00043 0.00000 0.00167 0.00167 2.02906 R21 2.02889 0.00033 0.00000 0.00246 0.00246 2.03135 R22 2.86756 0.00142 0.00000 0.01091 0.00978 2.87734 R23 2.03996 -0.00023 0.00000 0.00099 0.00093 2.04088 R24 2.04990 0.00024 0.00000 0.00148 0.00148 2.05138 R25 2.96002 -0.00335 0.00000 -0.03732 -0.03739 2.92263 R26 2.03979 -0.00042 0.00000 -0.00334 -0.00336 2.03643 R27 2.04956 0.00014 0.00000 -0.00018 -0.00018 2.04938 A1 1.92897 -0.00204 0.00000 -0.01098 -0.01024 1.91873 A2 2.21130 0.00012 0.00000 -0.01015 -0.01016 2.20114 A3 2.09132 -0.00010 0.00000 0.00138 0.00191 2.09323 A4 1.59309 0.00012 0.00000 0.03996 0.04077 1.63385 A5 1.88660 -0.00009 0.00000 0.00524 0.00522 1.89183 A6 1.87583 0.00010 0.00000 -0.01063 -0.01172 1.86411 A7 1.65149 -0.00011 0.00000 -0.02726 -0.02818 1.62331 A8 2.21509 0.00041 0.00000 -0.00676 -0.00703 2.20805 A9 1.88547 -0.00080 0.00000 -0.00767 -0.00768 1.87779 A10 1.87131 0.00054 0.00000 0.00807 0.00661 1.87792 A11 2.09038 0.00026 0.00000 0.00435 0.00458 2.09496 A12 1.55592 -0.00034 0.00000 0.00154 0.00290 1.55882 A13 1.69675 0.00018 0.00000 0.01458 0.01410 1.71085 A14 1.85924 0.00172 0.00000 0.00983 0.00929 1.86853 A15 2.13299 -0.00155 0.00000 -0.00620 -0.00847 2.12452 A16 2.29025 -0.00015 0.00000 -0.00195 -0.00012 2.29012 A17 1.85890 0.00123 0.00000 0.00258 0.00206 1.86096 A18 2.13749 -0.00137 0.00000 -0.00552 -0.00677 2.13072 A19 2.28608 0.00015 0.00000 0.00232 0.00390 2.28998 A20 1.19127 0.00004 0.00000 0.04337 0.04068 1.23196 A21 1.09865 -0.00004 0.00000 -0.07740 -0.07938 1.01926 A22 1.64665 0.00057 0.00000 0.01649 0.01798 1.66463 A23 1.70845 0.00037 0.00000 0.00405 0.00495 1.71340 A24 1.70961 -0.00075 0.00000 0.01281 0.00976 1.71938 A25 2.10067 -0.00116 0.00000 -0.00887 -0.00901 2.09166 A26 2.08388 0.00091 0.00000 -0.00504 -0.00525 2.07863 A27 2.02826 0.00017 0.00000 0.00058 0.00058 2.02884 A28 2.07957 -0.00052 0.00000 -0.01582 -0.01626 2.06331 A29 2.09912 -0.00026 0.00000 0.00760 0.00772 2.10684 A30 2.07902 0.00075 0.00000 0.00993 0.01025 2.08927 A31 2.08239 -0.00171 0.00000 -0.01284 -0.01375 2.06865 A32 2.08130 0.00074 0.00000 0.00503 0.00540 2.08669 A33 2.09327 0.00090 0.00000 0.00656 0.00708 2.10035 A34 1.64180 -0.00012 0.00000 -0.00291 -0.00112 1.64068 A35 1.70833 0.00022 0.00000 0.00717 0.00721 1.71554 A36 1.71993 -0.00017 0.00000 -0.00630 -0.00892 1.71101 A37 2.09756 -0.00019 0.00000 -0.00376 -0.00351 2.09405 A38 2.09144 0.00009 0.00000 0.01320 0.01286 2.10430 A39 2.02183 0.00013 0.00000 -0.00850 -0.00811 2.01372 A40 1.93589 0.00021 0.00000 0.00410 0.00284 1.93873 A41 1.84580 0.00020 0.00000 0.00659 0.00810 1.85390 A42 1.96182 0.00087 0.00000 0.00489 0.00197 1.96378 A43 1.85451 0.00029 0.00000 0.00919 0.00864 1.86316 A44 1.96141 -0.00117 0.00000 -0.01412 -0.01145 1.94996 A45 1.89698 -0.00036 0.00000 -0.00945 -0.00890 1.88808 A46 2.18406 -0.00024 0.00000 -0.03822 -0.04182 2.14225 A47 1.96496 0.00029 0.00000 -0.00251 -0.00386 1.96109 A48 1.94862 -0.00032 0.00000 -0.00137 -0.00338 1.94523 A49 1.84669 0.00048 0.00000 0.01472 0.01546 1.86215 A50 1.94834 -0.00027 0.00000 -0.00696 -0.00540 1.94293 A51 1.89959 -0.00062 0.00000 -0.01244 -0.01215 1.88744 A52 1.84826 0.00048 0.00000 0.01019 0.01096 1.85922 A53 2.14948 0.00025 0.00000 0.00149 -0.00453 2.14494 D1 -0.09439 0.00022 0.00000 0.00212 0.00240 -0.09199 D2 3.08360 -0.00046 0.00000 -0.04062 -0.03946 3.04414 D3 0.10160 -0.00023 0.00000 0.01321 0.01259 0.11419 D4 -3.07657 -0.00003 0.00000 -0.00268 -0.00392 -3.08049 D5 0.00875 0.00013 0.00000 0.04174 0.04181 0.05056 D6 2.69385 -0.00017 0.00000 0.01952 0.02035 2.71420 D7 -1.77703 -0.00006 0.00000 0.03618 0.03584 -1.74119 D8 -2.67290 0.00032 0.00000 0.04868 0.04738 -2.62551 D9 0.01221 0.00003 0.00000 0.02646 0.02592 0.03813 D10 1.82452 0.00013 0.00000 0.04312 0.04141 1.86592 D11 1.84652 0.00044 0.00000 0.08139 0.08147 1.92799 D12 -1.75157 0.00014 0.00000 0.05918 0.06001 -1.69155 D13 0.06074 0.00025 0.00000 0.07583 0.07550 0.13624 D14 -2.78763 0.00014 0.00000 -0.01551 -0.01603 -2.80367 D15 0.39484 -0.00005 0.00000 0.00248 0.00289 0.39773 D16 -0.06878 0.00003 0.00000 -0.02557 -0.02503 -0.09381 D17 3.11370 -0.00016 0.00000 -0.00758 -0.00611 3.10759 D18 1.85256 0.00008 0.00000 -0.04618 -0.04710 1.80546 D19 -1.24815 -0.00011 0.00000 -0.02819 -0.02818 -1.27633 D20 1.19661 -0.00023 0.00000 -0.06892 -0.06831 1.12831 D21 -0.91947 -0.00004 0.00000 -0.06567 -0.06569 -0.98516 D22 -2.97479 -0.00019 0.00000 -0.05710 -0.05689 -3.03168 D23 -1.06050 -0.00044 0.00000 -0.07183 -0.07131 -1.13181 D24 3.10660 -0.00025 0.00000 -0.06859 -0.06869 3.03791 D25 1.05128 -0.00040 0.00000 -0.06002 -0.05989 0.99139 D26 -2.99115 -0.00032 0.00000 -0.06525 -0.06471 -3.05586 D27 1.17595 -0.00014 0.00000 -0.06201 -0.06209 1.11386 D28 -0.87937 -0.00029 0.00000 -0.05344 -0.05329 -0.93266 D29 0.04858 -0.00009 0.00000 -0.01798 -0.01786 0.03073 D30 -3.13396 0.00064 0.00000 0.03001 0.02927 -3.10469 D31 2.77209 -0.00029 0.00000 -0.04144 -0.04095 2.73113 D32 -0.41046 0.00045 0.00000 0.00655 0.00617 -0.40429 D33 -1.88512 -0.00054 0.00000 -0.03050 -0.02855 -1.91368 D34 1.21552 0.00019 0.00000 0.01749 0.01857 1.23409 D35 0.94930 0.00159 0.00000 -0.04783 -0.04844 0.90086 D36 3.06958 0.00058 0.00000 -0.05276 -0.05287 3.01671 D37 -1.15399 0.00067 0.00000 -0.04827 -0.04877 -1.20276 D38 -1.29569 0.00116 0.00000 -0.04302 -0.04356 -1.33925 D39 0.82459 0.00015 0.00000 -0.04796 -0.04799 0.77660 D40 2.88420 0.00023 0.00000 -0.04346 -0.04388 2.84031 D41 2.89465 0.00093 0.00000 -0.04844 -0.04949 2.84516 D42 -1.26826 -0.00008 0.00000 -0.05338 -0.05392 -1.32218 D43 0.79136 0.00001 0.00000 -0.04888 -0.04982 0.74154 D44 1.47203 0.00027 0.00000 0.07958 0.07918 1.55121 D45 -1.62316 -0.00063 0.00000 0.02488 0.02584 -1.59732 D46 -1.37073 -0.00006 0.00000 0.08914 0.08882 -1.28191 D47 1.72440 0.00021 0.00000 0.06889 0.06765 1.79204 D48 0.82055 0.00051 0.00000 -0.15045 -0.14794 0.67260 D49 -1.03941 -0.00008 0.00000 -0.16975 -0.16964 -1.20905 D50 -1.17148 0.00023 0.00000 -0.00400 -0.00288 -1.17436 D51 1.72746 0.00022 0.00000 0.00532 0.00658 1.73404 D52 -2.94772 -0.00032 0.00000 -0.01711 -0.01778 -2.96550 D53 -0.04878 -0.00033 0.00000 -0.00779 -0.00832 -0.05710 D54 0.60282 -0.00013 0.00000 0.01968 0.01803 0.62085 D55 -2.78143 -0.00014 0.00000 0.02900 0.02750 -2.75393 D56 -1.07424 0.00037 0.00000 -0.07109 -0.07141 -1.14565 D57 -3.07763 -0.00019 0.00000 -0.08753 -0.08757 3.11799 D58 1.13816 -0.00035 0.00000 -0.08284 -0.08290 1.05525 D59 -2.81236 -0.00007 0.00000 -0.09684 -0.09701 -2.90937 D60 1.46744 -0.00062 0.00000 -0.11328 -0.11317 1.35427 D61 -0.59997 -0.00079 0.00000 -0.10860 -0.10850 -0.70847 D62 0.72167 0.00043 0.00000 -0.05943 -0.06032 0.66135 D63 -1.28172 -0.00013 0.00000 -0.07587 -0.07648 -1.35819 D64 2.93406 -0.00029 0.00000 -0.07119 -0.07181 2.86226 D65 0.01965 -0.00005 0.00000 0.03000 0.02973 0.04938 D66 2.91716 -0.00022 0.00000 0.02521 0.02499 2.94215 D67 -2.88211 0.00010 0.00000 0.02106 0.02067 -2.86144 D68 0.01541 -0.00007 0.00000 0.01627 0.01593 0.03134 D69 1.17959 -0.00011 0.00000 -0.00727 -0.00850 1.17109 D70 2.95213 0.00004 0.00000 -0.00135 -0.00142 2.95071 D71 -0.60533 0.00014 0.00000 -0.00076 0.00012 -0.60521 D72 -1.71622 0.00009 0.00000 -0.00221 -0.00345 -1.71968 D73 0.05631 0.00024 0.00000 0.00371 0.00363 0.05994 D74 2.78204 0.00034 0.00000 0.00431 0.00517 2.78721 D75 -1.20781 0.00032 0.00000 -0.07389 -0.07496 -1.28277 D76 0.99978 -0.00007 0.00000 -0.08639 -0.08797 0.91182 D77 3.00254 0.00061 0.00000 -0.06665 -0.06776 2.93478 D78 0.53266 0.00009 0.00000 -0.07784 -0.07860 0.45406 D79 2.74025 -0.00029 0.00000 -0.09034 -0.09160 2.64865 D80 -1.54018 0.00039 0.00000 -0.07060 -0.07140 -1.61158 D81 -3.00741 0.00012 0.00000 -0.07646 -0.07636 -3.08377 D82 -0.79982 -0.00027 0.00000 -0.08896 -0.08936 -0.88919 D83 1.20293 0.00042 0.00000 -0.06922 -0.06915 1.13378 D84 0.50264 -0.00006 0.00000 0.13910 0.13764 0.64027 D85 2.50058 0.00044 0.00000 0.15398 0.15351 2.65409 D86 -1.70998 -0.00047 0.00000 0.14038 0.14170 -1.56827 D87 0.04794 -0.00015 0.00000 0.11995 0.11991 0.16785 D88 -2.15980 0.00027 0.00000 0.12946 0.13181 -2.02799 D89 2.08958 0.00022 0.00000 0.12867 0.12894 2.21852 D90 2.24657 -0.00011 0.00000 0.11802 0.11611 2.36268 D91 0.03883 0.00030 0.00000 0.12752 0.12801 0.16684 D92 -1.99498 0.00025 0.00000 0.12674 0.12514 -1.86984 D93 -1.98909 -0.00068 0.00000 0.11495 0.11444 -1.87466 D94 2.08635 -0.00027 0.00000 0.12445 0.12634 2.21269 D95 0.05255 -0.00031 0.00000 0.12367 0.12347 0.17601 D96 -0.29189 -0.00009 0.00000 0.16595 0.16508 -0.12681 D97 1.92475 -0.00017 0.00000 0.15596 0.15304 2.07779 D98 -2.29368 -0.00077 0.00000 0.14341 0.14211 -2.15157 Item Value Threshold Converged? Maximum Force 0.006874 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.266911 0.001800 NO RMS Displacement 0.059445 0.001200 NO Predicted change in Energy=-8.557189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.899931 0.197064 0.443277 2 6 0 0.279256 0.695068 -1.119982 3 1 0 -0.086991 1.265116 -1.939799 4 6 0 0.368318 -0.668308 -1.062074 5 1 0 0.125953 -1.352203 -1.840341 6 6 0 1.425718 -1.006987 -0.079018 7 6 0 1.307202 1.269306 -0.220853 8 8 0 1.866628 -2.057347 0.268667 9 8 0 1.603471 2.399254 0.011622 10 6 0 -1.420494 -1.424665 0.122386 11 6 0 -2.359825 -0.744153 -0.614387 12 6 0 -2.375850 0.658279 -0.537349 13 6 0 -1.405721 1.292250 0.231200 14 1 0 -1.275540 -2.476758 -0.037388 15 1 0 -2.916058 -1.240770 -1.386198 16 1 0 -2.968371 1.220324 -1.234436 17 1 0 -1.283576 2.358444 0.169433 18 6 0 -1.025542 -0.891116 1.492387 19 1 0 -0.131020 -1.375685 1.854881 20 1 0 -1.827855 -1.168870 2.168812 21 6 0 -0.889918 0.649398 1.511464 22 1 0 0.122641 0.951006 1.723718 23 1 0 -1.501913 1.032272 2.320775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.306160 0.000000 3 H 3.281409 1.063575 0.000000 4 C 2.315338 1.367509 2.171597 0.000000 5 H 3.280570 2.175715 2.627849 1.064026 0.000000 6 C 1.395496 2.301080 3.303520 1.482969 2.216037 7 C 1.393592 1.481504 2.213270 2.311602 3.300060 8 O 2.261409 3.467547 4.442151 2.438285 2.824020 9 O 2.263593 2.436867 2.819925 3.476832 4.436919 10 C 3.709205 2.987624 3.642218 2.274834 2.499809 11 C 4.488882 3.048234 3.310536 2.765672 2.837566 12 C 4.410969 2.718529 2.752088 3.092835 3.463934 13 C 3.488802 2.240862 2.540279 2.943393 3.691942 14 H 4.178992 3.694575 4.362732 2.650046 2.545476 15 H 5.348654 3.745447 3.819628 3.349612 3.077742 16 H 5.249966 3.291820 2.966798 3.837986 4.069380 17 H 3.857625 2.621422 2.660083 3.661502 4.449142 18 C 3.292895 3.323093 4.160542 2.918520 3.556067 19 H 2.931028 3.647760 4.623349 3.042753 3.704221 20 H 4.328930 4.327857 5.082870 3.938574 4.463663 21 C 3.021405 2.879854 3.596528 3.153190 4.033980 22 H 2.316618 2.859486 3.682929 3.231590 4.243501 23 H 3.974306 3.889097 4.495409 4.222961 5.064637 6 7 8 9 10 6 C 0.000000 7 C 2.283785 0.000000 8 O 1.191026 3.408696 0.000000 9 O 3.412080 1.191051 4.471757 0.000000 10 C 2.883737 3.849106 3.350650 4.876370 0.000000 11 C 3.832236 4.201900 4.512999 5.097118 1.374144 12 C 4.175535 3.746784 5.101264 4.378054 2.384661 13 C 3.660570 2.750423 4.682891 3.213862 2.719133 14 H 3.075508 4.553812 3.184775 5.662738 1.073983 15 H 4.540307 5.049201 5.126350 5.969072 2.132218 16 H 5.060032 4.394345 6.031555 4.883061 3.351545 17 H 4.327601 2.837371 5.425205 2.891645 3.785878 18 C 2.914003 3.611690 3.349959 4.464404 1.522355 19 H 2.509848 3.656929 2.640329 4.544912 2.160251 20 H 3.957863 4.635059 4.248428 5.399905 2.102198 21 C 3.261198 2.865753 4.058270 3.395366 2.552016 22 H 2.963377 2.299099 3.769463 2.687295 3.254127 23 H 4.299838 3.795679 5.010385 4.104173 3.297890 11 12 13 14 15 11 C 0.000000 12 C 1.404637 0.000000 13 C 2.402554 1.390589 0.000000 14 H 2.123799 3.359925 3.780808 0.000000 15 H 1.073180 2.149128 3.363522 2.457286 0.000000 16 H 2.148013 1.073735 2.143627 4.238752 2.466323 17 H 3.376210 2.140833 1.074944 4.839630 4.247273 18 C 2.498080 2.888561 2.549944 2.217424 3.461583 19 H 3.385807 3.859926 3.373289 2.470419 4.275422 20 H 2.865235 3.310903 3.160640 2.623536 3.718528 21 C 2.936299 2.530950 1.522625 3.510056 4.009292 22 H 3.808272 3.382391 2.163319 4.099508 4.869204 23 H 3.536506 3.012061 2.107881 4.233847 4.572545 16 17 18 19 20 16 H 0.000000 17 H 2.470769 0.000000 18 C 3.958324 3.518015 0.000000 19 H 4.932920 4.255918 1.079990 0.000000 20 H 4.311742 4.090929 1.085544 1.737980 0.000000 21 C 3.490830 2.208360 1.546590 2.189708 2.148937 22 H 4.286906 2.524704 2.182945 2.344149 2.914861 23 H 3.850375 2.536666 2.147691 2.809743 2.230326 21 22 23 21 C 0.000000 22 H 1.077634 0.000000 23 H 1.084488 1.732701 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.962034 0.118041 0.374039 2 6 0 -0.422716 -0.705008 -1.133099 3 1 0 -0.135719 -1.378162 -1.904907 4 6 0 -0.330736 0.658680 -1.177530 5 1 0 -0.000752 1.244413 -2.002260 6 6 0 -1.333267 1.206511 -0.232009 7 6 0 -1.516792 -1.069705 -0.203127 8 8 0 -1.631179 2.328906 0.032605 9 8 0 -1.959625 -2.130101 0.110019 10 6 0 1.543348 1.259106 -0.036405 11 6 0 2.383868 0.407413 -0.711990 12 6 0 2.214442 -0.975141 -0.530751 13 6 0 1.169671 -1.416284 0.273974 14 1 0 1.538598 2.306179 -0.275268 15 1 0 3.000218 0.767127 -1.513510 16 1 0 2.726889 -1.661032 -1.178716 17 1 0 0.907616 -2.458665 0.290544 18 6 0 1.082484 0.886422 1.365834 19 1 0 0.260166 1.510497 1.683167 20 1 0 1.915037 1.105822 2.026987 21 6 0 0.744439 -0.616960 1.498166 22 1 0 -0.298923 -0.765653 1.723063 23 1 0 1.301133 -1.015495 2.339222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2082603 0.9060702 0.6911150 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.7375953460 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999491 0.018751 0.002727 0.025671 Ang= 3.66 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601827407 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000374188 0.000131404 -0.002086182 2 6 -0.000975100 0.007278937 0.000450221 3 1 0.000064578 0.000791076 0.000499546 4 6 -0.000251613 -0.006773213 0.002609330 5 1 -0.000178910 -0.000285593 0.001025804 6 6 0.003167739 -0.003158372 -0.002869534 7 6 -0.001130217 0.002267358 0.001481592 8 8 -0.001197432 -0.001396601 0.000771406 9 8 0.001375551 0.000854282 -0.002250387 10 6 -0.001236982 -0.000539165 -0.001334914 11 6 0.004199537 0.008035562 0.004012042 12 6 0.010475148 -0.001206171 0.009103899 13 6 -0.010249894 -0.005400997 -0.009234395 14 1 -0.000270860 0.000003464 0.000405474 15 1 0.000359122 0.000145221 0.000185582 16 1 0.001297913 0.000431927 0.000580560 17 1 -0.000683782 -0.000615323 -0.000757870 18 6 -0.001189603 -0.004329859 -0.001855880 19 1 -0.000004262 -0.000077830 -0.000626076 20 1 0.000418546 -0.001699904 -0.000935265 21 6 -0.001534017 0.003815860 -0.000417875 22 1 -0.002819537 0.000360096 0.002063403 23 1 -0.000010112 0.001367843 -0.000820480 ------------------------------------------------------------------- Cartesian Forces: Max 0.010475148 RMS 0.003277954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015114194 RMS 0.001696970 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07112 -0.00169 0.00424 0.00668 0.01549 Eigenvalues --- 0.01626 0.01809 0.01935 0.02156 0.02292 Eigenvalues --- 0.02603 0.02963 0.03022 0.03212 0.03423 Eigenvalues --- 0.03651 0.03804 0.04760 0.04859 0.05228 Eigenvalues --- 0.05484 0.06435 0.06876 0.06973 0.07135 Eigenvalues --- 0.07406 0.07949 0.08715 0.09375 0.09830 Eigenvalues --- 0.10572 0.10881 0.11744 0.14484 0.15437 Eigenvalues --- 0.15841 0.18103 0.18896 0.19266 0.19709 Eigenvalues --- 0.23103 0.23642 0.25401 0.27846 0.29354 Eigenvalues --- 0.30681 0.32787 0.34124 0.35337 0.35828 Eigenvalues --- 0.35833 0.35885 0.35934 0.36005 0.36050 Eigenvalues --- 0.37075 0.37084 0.41531 0.42479 0.54781 Eigenvalues --- 0.56918 0.99597 1.037171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D71 1 0.53461 0.51450 0.20150 0.16856 0.15334 D55 D78 D80 D8 D6 1 -0.15247 -0.13339 -0.12994 -0.12627 0.12510 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05644 0.01252 -0.00055 -0.07112 2 R2 0.05281 0.00908 0.00054 -0.00169 3 R3 0.00309 -0.00455 0.00207 0.00424 4 R4 0.02113 -0.10453 0.00103 0.00668 5 R5 0.00522 -0.00691 0.00248 0.01549 6 R6 -0.33806 0.51450 0.00045 0.01626 7 R7 0.00301 -0.00571 -0.00048 0.01809 8 R8 0.00391 -0.00315 0.00067 0.01935 9 R9 -0.36583 0.53461 -0.00024 0.02156 10 R10 0.00095 -0.00199 -0.00029 0.02292 11 R11 0.01152 -0.00343 -0.00033 0.02603 12 R12 0.30233 0.06567 -0.00027 0.02963 13 R13 0.26337 0.04590 -0.00090 0.03022 14 R14 0.04333 -0.08687 -0.00058 0.03212 15 R15 0.00103 -0.00226 -0.00071 0.03423 16 R16 0.00369 -0.00314 -0.00143 0.03651 17 R17 -0.23970 0.20150 -0.00048 0.03804 18 R18 -0.00034 0.00329 -0.00171 0.04760 19 R19 0.03868 -0.10114 0.00050 0.04859 20 R20 -0.00044 0.00400 0.00073 0.05228 21 R21 0.00086 -0.00395 0.00066 0.05484 22 R22 0.00822 0.00386 0.00037 0.06435 23 R23 -0.00094 -0.00077 -0.00034 0.06876 24 R24 -0.00074 0.00239 0.00088 0.06973 25 R25 -0.17701 0.03776 0.00113 0.07135 26 R26 -0.00354 0.00280 0.00108 0.07406 27 R27 -0.00055 0.00232 0.00069 0.07949 28 A1 0.03828 -0.02702 -0.00040 0.08715 29 A2 0.03120 0.04467 -0.00023 0.09375 30 A3 -0.11017 -0.00536 -0.00131 0.09830 31 A4 -0.01307 -0.09070 -0.00229 0.10572 32 A5 0.02789 0.01754 0.00096 0.10881 33 A6 0.04618 -0.00799 -0.00028 0.11744 34 A7 0.07030 -0.02033 0.00193 0.14484 35 A8 0.02918 0.03606 0.00030 0.15437 36 A9 0.01861 0.01417 -0.00260 0.15841 37 A10 0.00508 0.00011 0.00513 0.18103 38 A11 -0.10109 0.00770 0.00629 0.18896 39 A12 0.01624 -0.08199 -0.00208 0.19266 40 A13 0.08446 -0.03619 -0.00352 0.19709 41 A14 -0.04779 -0.00098 0.00502 0.23103 42 A15 0.04730 -0.01182 0.00171 0.23642 43 A16 0.00091 0.01285 -0.00523 0.25401 44 A17 -0.05449 0.00035 0.00107 0.27846 45 A18 0.05204 -0.01121 -0.00008 0.29354 46 A19 -0.00140 0.01058 -0.00003 0.30681 47 A20 -0.09306 0.04079 -0.00192 0.32787 48 A21 -0.04570 0.03148 -0.00402 0.34124 49 A22 0.02257 -0.05660 -0.01453 0.35337 50 A23 0.02713 -0.00436 0.00072 0.35828 51 A24 0.02327 -0.06613 -0.00136 0.35833 52 A25 0.05127 0.01553 -0.00047 0.35885 53 A26 -0.11774 0.03613 -0.00432 0.35934 54 A27 0.03459 0.00346 -0.00026 0.36005 55 A28 0.04748 0.00692 -0.00264 0.36050 56 A29 -0.01777 0.00161 -0.00110 0.37075 57 A30 -0.02702 -0.01404 -0.00192 0.37084 58 A31 0.04538 0.02029 0.00588 0.41531 59 A32 -0.02540 -0.01801 -0.00054 0.42479 60 A33 -0.01687 -0.00511 0.00548 0.54781 61 A34 0.00935 -0.04684 0.00038 0.56918 62 A35 0.05317 -0.01902 -0.00013 0.99597 63 A36 0.01477 -0.07264 0.00054 1.03717 64 A37 0.05516 0.00581 0.000001000.00000 65 A38 -0.12574 0.03368 0.000001000.00000 66 A39 0.03938 0.01586 0.000001000.00000 67 A40 0.00412 -0.00474 0.000001000.00000 68 A41 0.00341 -0.02562 0.000001000.00000 69 A42 0.02729 0.03076 0.000001000.00000 70 A43 -0.00210 0.00270 0.000001000.00000 71 A44 -0.03496 -0.00526 0.000001000.00000 72 A45 0.00274 -0.00031 0.000001000.00000 73 A46 -0.05148 0.04930 0.000001000.00000 74 A47 0.04337 0.02010 0.000001000.00000 75 A48 0.00385 -0.00381 0.000001000.00000 76 A49 -0.00872 -0.01045 0.000001000.00000 77 A50 -0.04933 0.00398 0.000001000.00000 78 A51 0.00146 -0.00672 0.000001000.00000 79 A52 0.00942 -0.00540 0.000001000.00000 80 A53 -0.08403 0.06825 0.000001000.00000 81 D1 -0.15232 0.03519 0.000001000.00000 82 D2 -0.07963 0.04241 0.000001000.00000 83 D3 0.14674 -0.03562 0.000001000.00000 84 D4 0.07912 -0.04007 0.000001000.00000 85 D5 -0.00572 -0.00168 0.000001000.00000 86 D6 -0.15091 0.12510 0.000001000.00000 87 D7 -0.04600 0.09019 0.000001000.00000 88 D8 0.13952 -0.12627 0.000001000.00000 89 D9 -0.00568 0.00050 0.000001000.00000 90 D10 0.09923 -0.03441 0.000001000.00000 91 D11 0.03344 -0.10687 0.000001000.00000 92 D12 -0.11176 0.01991 0.000001000.00000 93 D13 -0.00685 -0.01500 0.000001000.00000 94 D14 0.01080 -0.11144 0.000001000.00000 95 D15 0.08495 -0.10545 0.000001000.00000 96 D16 -0.08268 0.01926 0.000001000.00000 97 D17 -0.00853 0.02526 0.000001000.00000 98 D18 -0.00272 0.00619 0.000001000.00000 99 D19 0.07142 0.01219 0.000001000.00000 100 D20 0.12071 0.00275 0.000001000.00000 101 D21 0.05318 0.00996 0.000001000.00000 102 D22 -0.00360 0.01515 0.000001000.00000 103 D23 0.07704 -0.00334 0.000001000.00000 104 D24 0.00951 0.00388 0.000001000.00000 105 D25 -0.04727 0.00907 0.000001000.00000 106 D26 0.01581 -0.01362 0.000001000.00000 107 D27 -0.05172 -0.00640 0.000001000.00000 108 D28 -0.10850 -0.00121 0.000001000.00000 109 D29 0.09487 -0.02021 0.000001000.00000 110 D30 0.01250 -0.02825 0.000001000.00000 111 D31 0.00031 0.10587 0.000001000.00000 112 D32 -0.08206 0.09783 0.000001000.00000 113 D33 0.05080 -0.00991 0.000001000.00000 114 D34 -0.03156 -0.01795 0.000001000.00000 115 D35 -0.04956 0.01383 0.000001000.00000 116 D36 0.01364 0.01622 0.000001000.00000 117 D37 0.06197 0.00264 0.000001000.00000 118 D38 -0.08855 0.00741 0.000001000.00000 119 D39 -0.02535 0.00980 0.000001000.00000 120 D40 0.02298 -0.00378 0.000001000.00000 121 D41 0.00547 0.01490 0.000001000.00000 122 D42 0.06866 0.01729 0.000001000.00000 123 D43 0.11700 0.00371 0.000001000.00000 124 D44 -0.05568 -0.00502 0.000001000.00000 125 D45 0.03659 0.00407 0.000001000.00000 126 D46 0.00872 -0.01122 0.000001000.00000 127 D47 -0.07849 -0.01752 0.000001000.00000 128 D48 0.10486 0.00639 0.000001000.00000 129 D49 -0.02172 -0.04596 0.000001000.00000 130 D50 0.04237 -0.02145 0.000001000.00000 131 D51 0.05193 -0.04991 0.000001000.00000 132 D52 -0.01478 0.01465 0.000001000.00000 133 D53 -0.00521 -0.01382 0.000001000.00000 134 D54 0.05655 -0.12400 0.000001000.00000 135 D55 0.06611 -0.15247 0.000001000.00000 136 D56 -0.00423 0.01064 0.000001000.00000 137 D57 -0.00577 0.02439 0.000001000.00000 138 D58 -0.02631 0.02383 0.000001000.00000 139 D59 -0.01384 0.10707 0.000001000.00000 140 D60 -0.01539 0.12082 0.000001000.00000 141 D61 -0.03593 0.12026 0.000001000.00000 142 D62 0.04898 -0.02933 0.000001000.00000 143 D63 0.04743 -0.01558 0.000001000.00000 144 D64 0.02690 -0.01615 0.000001000.00000 145 D65 -0.00313 -0.01446 0.000001000.00000 146 D66 0.00833 -0.02772 0.000001000.00000 147 D67 -0.01373 0.01159 0.000001000.00000 148 D68 -0.00227 -0.00166 0.000001000.00000 149 D69 -0.06485 0.04542 0.000001000.00000 150 D70 0.01373 -0.00403 0.000001000.00000 151 D71 -0.06354 0.15334 0.000001000.00000 152 D72 -0.07524 0.06064 0.000001000.00000 153 D73 0.00334 0.01119 0.000001000.00000 154 D74 -0.07394 0.16856 0.000001000.00000 155 D75 0.07117 -0.04076 0.000001000.00000 156 D76 0.04227 -0.02277 0.000001000.00000 157 D77 0.05047 -0.03731 0.000001000.00000 158 D78 0.06101 -0.13339 0.000001000.00000 159 D79 0.03211 -0.11540 0.000001000.00000 160 D80 0.04031 -0.12994 0.000001000.00000 161 D81 -0.00700 0.01458 0.000001000.00000 162 D82 -0.03590 0.03256 0.000001000.00000 163 D83 -0.02770 0.01802 0.000001000.00000 164 D84 -0.11473 0.06701 0.000001000.00000 165 D85 -0.10974 0.03563 0.000001000.00000 166 D86 -0.12706 0.03400 0.000001000.00000 167 D87 -0.01062 0.00685 0.000001000.00000 168 D88 -0.01058 -0.00685 0.000001000.00000 169 D89 0.00489 0.00149 0.000001000.00000 170 D90 -0.01144 0.02058 0.000001000.00000 171 D91 -0.01139 0.00688 0.000001000.00000 172 D92 0.00408 0.01522 0.000001000.00000 173 D93 -0.03238 0.02067 0.000001000.00000 174 D94 -0.03233 0.00697 0.000001000.00000 175 D95 -0.01686 0.01531 0.000001000.00000 176 D96 0.01327 -0.04090 0.000001000.00000 177 D97 0.03544 -0.01415 0.000001000.00000 178 D98 0.01620 -0.02329 0.000001000.00000 RFO step: Lambda0=4.259855459D-06 Lambda=-3.18819445D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.03332980 RMS(Int)= 0.00463407 Iteration 2 RMS(Cart)= 0.00404790 RMS(Int)= 0.00036090 Iteration 3 RMS(Cart)= 0.00000855 RMS(Int)= 0.00036082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63711 0.00250 0.00000 0.00417 0.00461 2.64172 R2 2.63351 0.00243 0.00000 0.00275 0.00326 2.63677 R3 2.00986 0.00002 0.00000 0.00051 0.00051 2.01038 R4 2.58422 0.00601 0.00000 0.01235 0.01204 2.59626 R5 2.79964 -0.00104 0.00000 -0.00116 -0.00087 2.79877 R6 4.23462 -0.00113 0.00000 -0.00829 -0.00862 4.22600 R7 2.01072 -0.00053 0.00000 -0.00094 -0.00094 2.00977 R8 2.80240 -0.00111 0.00000 -0.00124 -0.00143 2.80097 R9 4.29881 -0.00244 0.00000 -0.00110 -0.00137 4.29744 R10 2.25071 0.00046 0.00000 0.00050 0.00080 2.25151 R11 2.25076 -0.00008 0.00000 0.00012 0.00101 2.25177 R12 4.98950 0.00144 0.00000 -0.06550 -0.06514 4.92435 R13 5.07825 0.00251 0.00000 0.26875 0.26825 5.34651 R14 2.59676 -0.00364 0.00000 -0.01346 -0.01325 2.58351 R15 2.02953 -0.00010 0.00000 -0.00045 -0.00045 2.02908 R16 2.87683 -0.00437 0.00000 -0.01087 -0.01104 2.86580 R17 2.65438 -0.00445 0.00000 -0.00972 -0.00935 2.64503 R18 2.02802 -0.00039 0.00000 -0.00080 -0.00080 2.02722 R19 2.62783 -0.01511 0.00000 -0.03763 -0.03748 2.59035 R20 2.02906 -0.00087 0.00000 -0.00151 -0.00151 2.02756 R21 2.03135 -0.00064 0.00000 -0.00140 -0.00140 2.02995 R22 2.87734 -0.00169 0.00000 -0.00207 -0.00211 2.87524 R23 2.04088 0.00065 0.00000 0.00020 0.00020 2.04109 R24 2.05138 -0.00046 0.00000 -0.00061 -0.00061 2.05077 R25 2.92263 0.00494 0.00000 0.01977 0.01909 2.94173 R26 2.03643 -0.00044 0.00000 -0.00275 -0.00302 2.03341 R27 2.04938 -0.00012 0.00000 -0.00040 -0.00040 2.04899 A1 1.91873 0.00278 0.00000 0.00626 0.00633 1.92507 A2 2.20114 0.00009 0.00000 0.00014 0.00010 2.20123 A3 2.09323 0.00016 0.00000 -0.00570 -0.00590 2.08733 A4 1.63385 -0.00050 0.00000 0.01244 0.01291 1.64676 A5 1.89183 -0.00011 0.00000 -0.00035 -0.00009 1.89174 A6 1.86411 -0.00069 0.00000 -0.00782 -0.00852 1.85559 A7 1.62331 0.00106 0.00000 0.00702 0.00703 1.63034 A8 2.20805 -0.00053 0.00000 0.00054 0.00044 2.20849 A9 1.87779 0.00120 0.00000 0.00114 0.00116 1.87895 A10 1.87792 -0.00100 0.00000 0.00116 0.00081 1.87873 A11 2.09496 -0.00042 0.00000 -0.00388 -0.00368 2.09129 A12 1.55882 0.00027 0.00000 -0.02174 -0.02151 1.53731 A13 1.71085 0.00013 0.00000 0.02906 0.02877 1.73962 A14 1.86853 -0.00229 0.00000 -0.00376 -0.00393 1.86461 A15 2.12452 0.00210 0.00000 0.00299 0.00381 2.12833 A16 2.29012 0.00019 0.00000 0.00081 0.00013 2.29025 A17 1.86096 -0.00152 0.00000 -0.00324 -0.00372 1.85724 A18 2.13072 0.00166 0.00000 0.00534 0.00561 2.13633 A19 2.28998 -0.00012 0.00000 -0.00042 -0.00068 2.28930 A20 1.23196 0.00042 0.00000 0.04279 0.04252 1.27448 A21 1.01926 0.00036 0.00000 -0.05871 -0.05886 0.96040 A22 1.66463 -0.00129 0.00000 0.00213 0.00213 1.66676 A23 1.71340 -0.00067 0.00000 0.01123 0.01136 1.72476 A24 1.71938 0.00194 0.00000 -0.00269 -0.00303 1.71634 A25 2.09166 0.00229 0.00000 0.00306 0.00307 2.09473 A26 2.07863 -0.00225 0.00000 -0.01225 -0.01220 2.06644 A27 2.02884 -0.00001 0.00000 0.00453 0.00445 2.03329 A28 2.06331 0.00184 0.00000 0.01026 0.01019 2.07350 A29 2.10684 -0.00101 0.00000 -0.00800 -0.00794 2.09889 A30 2.08927 -0.00082 0.00000 -0.00368 -0.00373 2.08554 A31 2.06865 0.00300 0.00000 0.00690 0.00671 2.07536 A32 2.08669 -0.00040 0.00000 0.00249 0.00253 2.08923 A33 2.10035 -0.00257 0.00000 -0.01064 -0.01056 2.08978 A34 1.64068 -0.00008 0.00000 -0.01003 -0.00977 1.63091 A35 1.71554 -0.00053 0.00000 0.00444 0.00431 1.71985 A36 1.71101 0.00083 0.00000 0.01371 0.01342 1.72443 A37 2.09405 0.00045 0.00000 -0.00165 -0.00151 2.09254 A38 2.10430 -0.00059 0.00000 -0.00583 -0.00594 2.09836 A39 2.01372 0.00006 0.00000 0.00436 0.00434 2.01806 A40 1.93873 -0.00058 0.00000 -0.00421 -0.00378 1.93495 A41 1.85390 -0.00017 0.00000 -0.00291 -0.00303 1.85088 A42 1.96378 -0.00125 0.00000 -0.00506 -0.00516 1.95862 A43 1.86316 -0.00005 0.00000 0.00304 0.00336 1.86652 A44 1.94996 0.00180 0.00000 0.00073 -0.00016 1.94980 A45 1.88808 0.00023 0.00000 0.00915 0.00949 1.89757 A46 2.14225 -0.00026 0.00000 0.01505 0.01393 2.15618 A47 1.96109 -0.00059 0.00000 0.00040 0.00056 1.96165 A48 1.94523 0.00021 0.00000 0.00108 0.00160 1.94683 A49 1.86215 -0.00068 0.00000 -0.00276 -0.00317 1.85898 A50 1.94293 0.00020 0.00000 -0.01293 -0.01411 1.92882 A51 1.88744 0.00103 0.00000 0.01412 0.01460 1.90204 A52 1.85922 -0.00016 0.00000 0.00119 0.00163 1.86085 A53 2.14494 -0.00006 0.00000 -0.03537 -0.03556 2.10938 D1 -0.09199 0.00040 0.00000 0.01498 0.01520 -0.07679 D2 3.04414 0.00127 0.00000 0.02221 0.02260 3.06674 D3 0.11419 -0.00044 0.00000 -0.00146 -0.00164 0.11256 D4 -3.08049 -0.00010 0.00000 0.02773 0.02746 -3.05304 D5 0.05056 -0.00029 0.00000 0.01356 0.01356 0.06412 D6 2.71420 0.00022 0.00000 0.00772 0.00805 2.72224 D7 -1.74119 0.00044 0.00000 0.04141 0.04138 -1.69982 D8 -2.62551 -0.00063 0.00000 0.02842 0.02823 -2.59728 D9 0.03813 -0.00013 0.00000 0.02258 0.02272 0.06084 D10 1.86592 0.00010 0.00000 0.05627 0.05605 1.92197 D11 1.92799 -0.00151 0.00000 0.02374 0.02373 1.95172 D12 -1.69155 -0.00101 0.00000 0.01790 0.01822 -1.67334 D13 0.13624 -0.00078 0.00000 0.05159 0.05155 0.18779 D14 -2.80367 0.00024 0.00000 -0.00137 -0.00156 -2.80523 D15 0.39773 -0.00021 0.00000 -0.03448 -0.03444 0.36329 D16 -0.09381 0.00054 0.00000 -0.01344 -0.01337 -0.10717 D17 3.10759 0.00010 0.00000 -0.04655 -0.04625 3.06134 D18 1.80546 0.00018 0.00000 -0.01926 -0.01988 1.78558 D19 -1.27633 -0.00027 0.00000 -0.05236 -0.05277 -1.32909 D20 1.12831 0.00091 0.00000 -0.04028 -0.04017 1.08813 D21 -0.98516 0.00056 0.00000 -0.03721 -0.03727 -1.02243 D22 -3.03168 0.00043 0.00000 -0.04602 -0.04611 -3.07779 D23 -1.13181 0.00126 0.00000 -0.04336 -0.04314 -1.17495 D24 3.03791 0.00091 0.00000 -0.04029 -0.04023 2.99768 D25 0.99139 0.00078 0.00000 -0.04910 -0.04907 0.94232 D26 -3.05586 0.00113 0.00000 -0.04408 -0.04397 -3.09983 D27 1.11386 0.00077 0.00000 -0.04101 -0.04106 1.07279 D28 -0.93266 0.00064 0.00000 -0.04982 -0.04991 -0.98257 D29 0.03073 -0.00021 0.00000 -0.02375 -0.02387 0.00685 D30 -3.10469 -0.00119 0.00000 -0.03193 -0.03224 -3.13693 D31 2.73113 0.00018 0.00000 -0.02783 -0.02773 2.70340 D32 -0.40429 -0.00081 0.00000 -0.03601 -0.03610 -0.44039 D33 -1.91368 0.00050 0.00000 -0.03682 -0.03673 -1.95040 D34 1.23409 -0.00049 0.00000 -0.04501 -0.04509 1.18900 D35 0.90086 -0.00289 0.00000 -0.06028 -0.06037 0.84049 D36 3.01671 -0.00095 0.00000 -0.05444 -0.05440 2.96231 D37 -1.20276 -0.00065 0.00000 -0.04762 -0.04770 -1.25046 D38 -1.33925 -0.00218 0.00000 -0.05255 -0.05272 -1.39197 D39 0.77660 -0.00025 0.00000 -0.04671 -0.04675 0.72985 D40 2.84031 0.00005 0.00000 -0.03988 -0.04005 2.80027 D41 2.84516 -0.00181 0.00000 -0.04722 -0.04724 2.79792 D42 -1.32218 0.00012 0.00000 -0.04138 -0.04127 -1.36345 D43 0.74154 0.00042 0.00000 -0.03455 -0.03457 0.70697 D44 1.55121 0.00021 0.00000 0.06069 0.06047 1.61168 D45 -1.59732 0.00131 0.00000 0.06986 0.06988 -1.52744 D46 -1.28191 -0.00152 0.00000 -0.00464 -0.00465 -1.28655 D47 1.79204 -0.00111 0.00000 0.03253 0.03241 1.82445 D48 0.67260 -0.00041 0.00000 -0.06137 -0.06231 0.61029 D49 -1.20905 0.00118 0.00000 -0.04184 -0.04168 -1.25073 D50 -1.17436 -0.00071 0.00000 0.01012 0.01068 -1.16368 D51 1.73404 -0.00076 0.00000 0.00281 0.00314 1.73718 D52 -2.96550 0.00035 0.00000 -0.00505 -0.00470 -2.97020 D53 -0.05710 0.00030 0.00000 -0.01236 -0.01225 -0.06935 D54 0.62085 0.00028 0.00000 0.00550 0.00570 0.62656 D55 -2.75393 0.00023 0.00000 -0.00180 -0.00184 -2.75577 D56 -1.14565 0.00009 0.00000 -0.00266 -0.00203 -1.14768 D57 3.11799 0.00054 0.00000 -0.00246 -0.00240 3.11559 D58 1.05525 0.00106 0.00000 -0.00896 -0.00919 1.04607 D59 -2.90937 0.00104 0.00000 -0.00035 0.00040 -2.90897 D60 1.35427 0.00149 0.00000 -0.00015 0.00003 1.35430 D61 -0.70847 0.00201 0.00000 -0.00665 -0.00676 -0.71522 D62 0.66135 0.00037 0.00000 0.01000 0.01059 0.67194 D63 -1.35819 0.00082 0.00000 0.01020 0.01022 -1.34797 D64 2.86226 0.00134 0.00000 0.00370 0.00343 2.86569 D65 0.04938 -0.00001 0.00000 0.00287 0.00296 0.05234 D66 2.94215 -0.00027 0.00000 -0.00424 -0.00440 2.93775 D67 -2.86144 0.00007 0.00000 0.01072 0.01105 -2.85039 D68 0.03134 -0.00019 0.00000 0.00361 0.00368 0.03502 D69 1.17109 0.00059 0.00000 0.00713 0.00679 1.17788 D70 2.95071 0.00000 0.00000 0.00594 0.00566 2.95637 D71 -0.60521 -0.00023 0.00000 -0.00169 -0.00184 -0.60705 D72 -1.71968 0.00052 0.00000 0.01234 0.01223 -1.70745 D73 0.05994 -0.00007 0.00000 0.01115 0.01110 0.07105 D74 2.78721 -0.00030 0.00000 0.00352 0.00360 2.79081 D75 -1.28277 -0.00019 0.00000 -0.00261 -0.00244 -1.28521 D76 0.91182 -0.00021 0.00000 -0.01868 -0.01951 0.89231 D77 2.93478 -0.00069 0.00000 -0.01831 -0.01857 2.91621 D78 0.45406 0.00009 0.00000 -0.00738 -0.00718 0.44688 D79 2.64865 0.00007 0.00000 -0.02345 -0.02426 2.62439 D80 -1.61158 -0.00041 0.00000 -0.02308 -0.02332 -1.63489 D81 -3.08377 -0.00003 0.00000 -0.01590 -0.01558 -3.09935 D82 -0.88919 -0.00005 0.00000 -0.03197 -0.03265 -0.92184 D83 1.13378 -0.00053 0.00000 -0.03160 -0.03171 1.10206 D84 0.64027 -0.00060 0.00000 0.05189 0.05217 0.69244 D85 2.65409 -0.00114 0.00000 0.04798 0.04853 2.70262 D86 -1.56827 0.00011 0.00000 0.06132 0.06204 -1.50624 D87 0.16785 -0.00016 0.00000 0.01305 0.01306 0.18091 D88 -2.02799 -0.00014 0.00000 0.02150 0.02152 -2.00647 D89 2.21852 -0.00068 0.00000 0.01885 0.01884 2.23736 D90 2.36268 -0.00049 0.00000 0.00400 0.00386 2.36654 D91 0.16684 -0.00047 0.00000 0.01246 0.01231 0.17915 D92 -1.86984 -0.00101 0.00000 0.00980 0.00963 -1.86021 D93 -1.87466 0.00063 0.00000 0.01377 0.01380 -1.86086 D94 2.21269 0.00065 0.00000 0.02222 0.02225 2.23494 D95 0.17601 0.00011 0.00000 0.01957 0.01957 0.19559 D96 -0.12681 -0.00071 0.00000 0.03198 0.03088 -0.09592 D97 2.07779 -0.00117 0.00000 0.02334 0.02203 2.09982 D98 -2.15157 0.00009 0.00000 0.03403 0.03289 -2.11868 Item Value Threshold Converged? Maximum Force 0.015114 0.000450 NO RMS Force 0.001697 0.000300 NO Maximum Displacement 0.223041 0.001800 NO RMS Displacement 0.035583 0.001200 NO Predicted change in Energy=-1.548714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.918801 0.253711 0.417895 2 6 0 0.266851 0.693492 -1.126721 3 1 0 -0.116262 1.237947 -1.956516 4 6 0 0.375849 -0.673004 -1.035308 5 1 0 0.145556 -1.378897 -1.796734 6 6 0 1.440019 -0.974090 -0.048476 7 6 0 1.309494 1.303712 -0.269969 8 8 0 1.876379 -2.011014 0.343859 9 8 0 1.623351 2.441523 -0.106407 10 6 0 -1.434784 -1.433715 0.111203 11 6 0 -2.354326 -0.725517 -0.611260 12 6 0 -2.355395 0.670997 -0.517068 13 6 0 -1.396361 1.284391 0.246458 14 1 0 -1.309733 -2.485860 -0.062800 15 1 0 -2.908193 -1.202302 -1.396575 16 1 0 -2.934924 1.250147 -1.209835 17 1 0 -1.273268 2.350355 0.196643 18 6 0 -1.052758 -0.925477 1.488000 19 1 0 -0.167459 -1.426532 1.851038 20 1 0 -1.867606 -1.205350 2.147846 21 6 0 -0.892632 0.622617 1.520549 22 1 0 0.128183 0.891821 1.728681 23 1 0 -1.490336 1.021963 2.332293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.303950 0.000000 3 H 3.278419 1.063845 0.000000 4 C 2.313288 1.373881 2.177735 0.000000 5 H 3.273284 2.181382 2.634759 1.063526 0.000000 6 C 1.397938 2.306462 3.309945 1.482211 2.212670 7 C 1.395319 1.481046 2.209422 2.316214 3.298811 8 O 2.266333 3.473837 4.451751 2.438024 2.824439 9 O 2.269075 2.436543 2.810294 3.481293 4.431331 10 C 3.766697 2.992161 3.626533 2.274107 2.478044 11 C 4.503073 3.024873 3.267084 2.763409 2.842826 12 C 4.395115 2.692277 2.721609 3.087816 3.477695 13 C 3.475915 2.236303 2.548314 2.935140 3.693947 14 H 4.261426 3.704838 4.344798 2.659587 2.519873 15 H 5.358372 3.707797 3.750097 3.345983 3.084914 16 H 5.215461 3.250866 2.915911 3.832778 4.092148 17 H 3.825464 2.620773 2.685555 3.657593 4.460261 18 C 3.371316 3.346519 4.173981 2.910626 3.525765 19 H 3.038026 3.681057 4.647531 3.032159 3.661487 20 H 4.411175 4.345606 5.087504 3.930516 4.432003 21 C 3.042382 2.890927 3.615433 3.133701 4.011017 22 H 2.309038 2.865638 3.709479 3.185852 4.193449 23 H 3.984639 3.893633 4.508726 4.206697 5.048676 6 7 8 9 10 6 C 0.000000 7 C 2.292265 0.000000 8 O 1.191448 3.418414 0.000000 9 O 3.421020 1.191584 4.482393 0.000000 10 C 2.915690 3.894851 3.369155 4.941357 0.000000 11 C 3.843901 4.202122 4.523673 5.109495 1.367134 12 C 4.163059 3.727304 5.083531 4.374222 2.381609 13 C 3.637688 2.754763 4.645428 3.253018 2.721740 14 H 3.137960 4.611304 3.246868 5.734456 1.073743 15 H 4.558114 5.033709 5.155119 5.956247 2.120820 16 H 5.043422 4.347562 6.016458 4.838884 3.346442 17 H 4.298133 2.825570 5.381774 2.913855 3.788479 18 C 2.928662 3.693233 3.326754 4.586979 1.516515 19 H 2.529199 3.759561 2.605856 4.690463 2.152485 20 H 3.977147 4.715420 4.233307 5.528844 2.094612 21 C 3.233044 2.918767 3.998504 3.505077 2.551213 22 H 2.891509 2.357913 3.660653 2.829249 3.235308 23 H 4.270746 3.832780 4.948494 4.202077 3.311598 11 12 13 14 15 11 C 0.000000 12 C 1.399688 0.000000 13 C 2.386024 1.370755 0.000000 14 H 2.119149 3.356414 3.783905 0.000000 15 H 1.072759 2.142048 3.341981 2.445721 0.000000 16 H 2.144443 1.072937 2.118758 4.232574 2.459694 17 H 3.358926 2.121467 1.074203 4.843306 4.222877 18 C 2.478095 2.875046 2.557929 2.214906 3.440936 19 H 3.367005 3.846377 3.381417 2.467740 4.255454 20 H 2.842500 3.295510 3.167989 2.614935 3.694016 21 C 2.915241 2.508764 1.521510 3.513346 3.987785 22 H 3.775442 3.355638 2.162251 4.084818 4.834476 23 H 3.530534 2.998393 2.104378 4.251342 4.567508 16 17 18 19 20 16 H 0.000000 17 H 2.439208 0.000000 18 C 3.943881 3.528073 0.000000 19 H 4.918578 4.269041 1.080096 0.000000 20 H 4.294491 4.099203 1.085220 1.739975 0.000000 21 C 3.466950 2.209680 1.556694 2.198662 2.164611 22 H 4.259799 2.537425 2.180624 2.340329 2.925235 23 H 3.832176 2.524429 2.167217 2.824312 2.266555 21 22 23 21 C 0.000000 22 H 1.076035 0.000000 23 H 1.084277 1.732307 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.972354 0.183108 0.374380 2 6 0 -0.452258 -0.728508 -1.097507 3 1 0 -0.186362 -1.429759 -1.852035 4 6 0 -0.316758 0.636399 -1.176373 5 1 0 0.020599 1.191583 -2.018423 6 6 0 -1.293000 1.240014 -0.238530 7 6 0 -1.570471 -1.034532 -0.175854 8 8 0 -1.532354 2.378012 0.020738 9 8 0 -2.077139 -2.069905 0.126078 10 6 0 1.620217 1.198598 -0.125839 11 6 0 2.387095 0.255474 -0.751514 12 6 0 2.143452 -1.096868 -0.485175 13 6 0 1.105269 -1.432239 0.344687 14 1 0 1.679630 2.226873 -0.429227 15 1 0 3.002036 0.526628 -1.587656 16 1 0 2.599018 -1.850043 -1.098673 17 1 0 0.795141 -2.457423 0.426729 18 6 0 1.179588 0.938717 1.301791 19 1 0 0.403331 1.629464 1.596582 20 1 0 2.042885 1.148347 1.925070 21 6 0 0.749441 -0.540608 1.525100 22 1 0 -0.298904 -0.596962 1.760999 23 1 0 1.281955 -0.937117 2.382344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2100321 0.9009414 0.6859219 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0222641314 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.85D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999616 0.018044 -0.004571 0.020506 Ang= 3.17 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602576072 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001240426 0.000291309 0.000145240 2 6 0.000438045 0.000581727 0.000786623 3 1 -0.000228262 0.000417996 0.000608932 4 6 -0.000973328 -0.000651970 0.000544545 5 1 -0.000437661 -0.000204586 0.000373104 6 6 0.001645864 -0.000309375 -0.002172840 7 6 0.000806441 0.000365032 -0.000327436 8 8 -0.000587582 0.000151996 0.000396256 9 8 0.000029597 -0.001151983 -0.000416965 10 6 0.000373789 -0.001191326 0.001548343 11 6 -0.001189615 0.003662241 -0.002497119 12 6 -0.001254108 -0.003302893 -0.001168583 13 6 -0.000004137 0.001215628 0.001175279 14 1 0.000134551 0.000062811 0.000096083 15 1 -0.000506838 0.000298191 -0.000268053 16 1 -0.000139833 -0.000435366 -0.000430367 17 1 0.000308573 -0.000022250 -0.000383917 18 6 0.000461410 -0.000407302 0.000498266 19 1 0.000013037 0.000855100 0.000118296 20 1 0.000505677 -0.000437596 0.000127977 21 6 0.000609241 -0.000424733 -0.000399975 22 1 -0.000920423 0.001159718 0.001854944 23 1 -0.000324866 -0.000522372 -0.000208633 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662241 RMS 0.000987539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003169963 RMS 0.000487805 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07110 -0.00094 0.00355 0.00676 0.01519 Eigenvalues --- 0.01631 0.01823 0.01947 0.02180 0.02310 Eigenvalues --- 0.02613 0.02974 0.03011 0.03220 0.03450 Eigenvalues --- 0.03689 0.03830 0.04752 0.04845 0.05217 Eigenvalues --- 0.05488 0.06407 0.06838 0.06926 0.07129 Eigenvalues --- 0.07360 0.07925 0.08654 0.09399 0.09856 Eigenvalues --- 0.10578 0.10833 0.11864 0.14438 0.15416 Eigenvalues --- 0.15864 0.17718 0.18871 0.19142 0.19828 Eigenvalues --- 0.23164 0.23661 0.25536 0.27934 0.29363 Eigenvalues --- 0.30724 0.32915 0.34193 0.35776 0.35829 Eigenvalues --- 0.35845 0.35886 0.36005 0.36015 0.36222 Eigenvalues --- 0.37077 0.37108 0.41558 0.42468 0.54839 Eigenvalues --- 0.56963 0.99379 1.040401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D71 1 0.53423 0.51463 0.20217 0.16835 0.15383 D55 D78 D80 D8 D6 1 -0.15228 -0.13279 -0.12926 -0.12688 0.12449 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05556 0.01244 -0.00043 -0.07110 2 R2 0.05044 0.00934 -0.00044 -0.00094 3 R3 0.00310 -0.00457 0.00168 0.00355 4 R4 0.02154 -0.10500 0.00020 0.00676 5 R5 0.00515 -0.00685 0.00148 0.01519 6 R6 -0.34030 0.51463 -0.00001 0.01631 7 R7 0.00316 -0.00570 0.00014 0.01823 8 R8 0.00603 -0.00355 0.00113 0.01947 9 R9 -0.36454 0.53423 0.00001 0.02180 10 R10 -0.00070 -0.00194 0.00006 0.02310 11 R11 0.01244 -0.00350 -0.00035 0.02613 12 R12 0.30767 0.06687 -0.00006 0.02974 13 R13 0.23732 0.04354 0.00061 0.03011 14 R14 0.04534 -0.08690 -0.00020 0.03220 15 R15 0.00110 -0.00226 -0.00057 0.03450 16 R16 0.00445 -0.00249 -0.00019 0.03689 17 R17 -0.23929 0.20217 -0.00028 0.03830 18 R18 -0.00027 0.00331 -0.00009 0.04752 19 R19 0.04159 -0.09983 0.00056 0.04845 20 R20 -0.00030 0.00402 0.00041 0.05217 21 R21 0.00101 -0.00392 0.00021 0.05488 22 R22 0.00974 0.00323 0.00014 0.06407 23 R23 -0.00105 -0.00075 -0.00023 0.06838 24 R24 -0.00069 0.00240 -0.00016 0.06926 25 R25 -0.17775 0.03747 0.00033 0.07129 26 R26 -0.00264 0.00305 0.00017 0.07360 27 R27 -0.00052 0.00232 0.00047 0.07925 28 A1 0.03822 -0.02747 -0.00085 0.08654 29 A2 0.02989 0.04548 -0.00062 0.09399 30 A3 -0.11112 -0.00404 -0.00142 0.09856 31 A4 -0.01228 -0.09221 0.00074 0.10578 32 A5 0.02912 0.01699 0.00045 0.10833 33 A6 0.04721 -0.00749 0.00012 0.11864 34 A7 0.06837 -0.01882 -0.00023 0.14438 35 A8 0.02926 0.03540 0.00007 0.15416 36 A9 0.01621 0.01481 0.00066 0.15864 37 A10 0.00434 0.00040 0.00025 0.17718 38 A11 -0.09993 0.00835 0.00109 0.18871 39 A12 0.01898 -0.08101 0.00050 0.19142 40 A13 0.08412 -0.03781 -0.00099 0.19828 41 A14 -0.04529 -0.00131 -0.00067 0.23164 42 A15 0.04362 -0.01071 -0.00065 0.23661 43 A16 0.00151 0.01200 0.00091 0.25536 44 A17 -0.05392 0.00069 -0.00008 0.27934 45 A18 0.05117 -0.01162 0.00020 0.29363 46 A19 0.00097 0.01079 -0.00329 0.30724 47 A20 -0.09706 0.04023 0.00056 0.32915 48 A21 -0.03792 0.03146 0.00097 0.34193 49 A22 0.02203 -0.05770 -0.00147 0.35776 50 A23 0.02664 -0.00484 -0.00024 0.35829 51 A24 0.02422 -0.06542 0.00051 0.35845 52 A25 0.04959 0.01656 -0.00026 0.35886 53 A26 -0.11601 0.03657 -0.00015 0.36005 54 A27 0.03330 0.00372 -0.00066 0.36015 55 A28 0.04719 0.00674 0.00219 0.36222 56 A29 -0.01713 0.00158 0.00013 0.37077 57 A30 -0.02699 -0.01384 0.00068 0.37108 58 A31 0.04395 0.02101 0.00116 0.41558 59 A32 -0.02495 -0.01849 -0.00131 0.42468 60 A33 -0.01567 -0.00523 0.00000 0.54839 61 A34 0.01138 -0.04660 -0.00023 0.56963 62 A35 0.05163 -0.01872 -0.00116 0.99379 63 A36 0.01460 -0.07379 -0.00044 1.04040 64 A37 0.05517 0.00603 0.000001000.00000 65 A38 -0.12536 0.03401 0.000001000.00000 66 A39 0.03808 0.01668 0.000001000.00000 67 A40 0.00313 -0.00380 0.000001000.00000 68 A41 0.00521 -0.02626 0.000001000.00000 69 A42 0.02580 0.03176 0.000001000.00000 70 A43 -0.00381 0.00289 0.000001000.00000 71 A44 -0.03128 -0.00656 0.000001000.00000 72 A45 0.00151 -0.00041 0.000001000.00000 73 A46 -0.04867 0.04844 0.000001000.00000 74 A47 0.04370 0.01945 0.000001000.00000 75 A48 0.00417 -0.00355 0.000001000.00000 76 A49 -0.01009 -0.01005 0.000001000.00000 77 A50 -0.04839 0.00472 0.000001000.00000 78 A51 0.00023 -0.00672 0.000001000.00000 79 A52 0.01033 -0.00601 0.000001000.00000 80 A53 -0.08231 0.06920 0.000001000.00000 81 D1 -0.15408 0.03447 0.000001000.00000 82 D2 -0.08192 0.04148 0.000001000.00000 83 D3 0.14611 -0.03555 0.000001000.00000 84 D4 0.07694 -0.04053 0.000001000.00000 85 D5 -0.00694 -0.00267 0.000001000.00000 86 D6 -0.15354 0.12449 0.000001000.00000 87 D7 -0.04945 0.08815 0.000001000.00000 88 D8 0.13797 -0.12688 0.000001000.00000 89 D9 -0.00863 0.00028 0.000001000.00000 90 D10 0.09546 -0.03606 0.000001000.00000 91 D11 0.03360 -0.10906 0.000001000.00000 92 D12 -0.11301 0.01810 0.000001000.00000 93 D13 -0.00892 -0.01824 0.000001000.00000 94 D14 0.01209 -0.11093 0.000001000.00000 95 D15 0.08882 -0.10489 0.000001000.00000 96 D16 -0.07974 0.01923 0.000001000.00000 97 D17 -0.00301 0.02527 0.000001000.00000 98 D18 0.00107 0.00721 0.000001000.00000 99 D19 0.07779 0.01325 0.000001000.00000 100 D20 0.12428 0.00351 0.000001000.00000 101 D21 0.05713 0.01017 0.000001000.00000 102 D22 0.00063 0.01607 0.000001000.00000 103 D23 0.08082 -0.00292 0.000001000.00000 104 D24 0.01367 0.00374 0.000001000.00000 105 D25 -0.04283 0.00964 0.000001000.00000 106 D26 0.01911 -0.01329 0.000001000.00000 107 D27 -0.04804 -0.00662 0.000001000.00000 108 D28 -0.10453 -0.00072 0.000001000.00000 109 D29 0.09816 -0.01980 0.000001000.00000 110 D30 0.01681 -0.02774 0.000001000.00000 111 D31 0.00264 0.10595 0.000001000.00000 112 D32 -0.07871 0.09801 0.000001000.00000 113 D33 0.05359 -0.00926 0.000001000.00000 114 D34 -0.02777 -0.01720 0.000001000.00000 115 D35 -0.04307 0.01437 0.000001000.00000 116 D36 0.01903 0.01655 0.000001000.00000 117 D37 0.06668 0.00240 0.000001000.00000 118 D38 -0.08240 0.00697 0.000001000.00000 119 D39 -0.02030 0.00916 0.000001000.00000 120 D40 0.02735 -0.00499 0.000001000.00000 121 D41 0.01077 0.01511 0.000001000.00000 122 D42 0.07287 0.01729 0.000001000.00000 123 D43 0.12052 0.00314 0.000001000.00000 124 D44 -0.06307 -0.00675 0.000001000.00000 125 D45 0.02880 0.00219 0.000001000.00000 126 D46 0.00464 -0.01209 0.000001000.00000 127 D47 -0.08403 -0.01872 0.000001000.00000 128 D48 0.11253 0.00419 0.000001000.00000 129 D49 -0.01639 -0.04790 0.000001000.00000 130 D50 0.04217 -0.02355 0.000001000.00000 131 D51 0.05293 -0.05135 0.000001000.00000 132 D52 -0.01464 0.01384 0.000001000.00000 133 D53 -0.00387 -0.01397 0.000001000.00000 134 D54 0.05745 -0.12448 0.000001000.00000 135 D55 0.06822 -0.15228 0.000001000.00000 136 D56 -0.00612 0.01157 0.000001000.00000 137 D57 -0.00612 0.02481 0.000001000.00000 138 D58 -0.02537 0.02417 0.000001000.00000 139 D59 -0.01638 0.10738 0.000001000.00000 140 D60 -0.01638 0.12062 0.000001000.00000 141 D61 -0.03564 0.11998 0.000001000.00000 142 D62 0.04717 -0.02906 0.000001000.00000 143 D63 0.04717 -0.01582 0.000001000.00000 144 D64 0.02792 -0.01646 0.000001000.00000 145 D65 -0.00254 -0.01534 0.000001000.00000 146 D66 0.00975 -0.02788 0.000001000.00000 147 D67 -0.01450 0.01010 0.000001000.00000 148 D68 -0.00221 -0.00243 0.000001000.00000 149 D69 -0.06444 0.04531 0.000001000.00000 150 D70 0.01276 -0.00342 0.000001000.00000 151 D71 -0.06489 0.15383 0.000001000.00000 152 D72 -0.07534 0.05983 0.000001000.00000 153 D73 0.00186 0.01110 0.000001000.00000 154 D74 -0.07580 0.16835 0.000001000.00000 155 D75 0.07094 -0.04073 0.000001000.00000 156 D76 0.04352 -0.02231 0.000001000.00000 157 D77 0.05215 -0.03721 0.000001000.00000 158 D78 0.06186 -0.13279 0.000001000.00000 159 D79 0.03443 -0.11436 0.000001000.00000 160 D80 0.04307 -0.12926 0.000001000.00000 161 D81 -0.00649 0.01533 0.000001000.00000 162 D82 -0.03391 0.03376 0.000001000.00000 163 D83 -0.02528 0.01886 0.000001000.00000 164 D84 -0.12185 0.06652 0.000001000.00000 165 D85 -0.11620 0.03499 0.000001000.00000 166 D86 -0.13448 0.03258 0.000001000.00000 167 D87 -0.01075 0.00577 0.000001000.00000 168 D88 -0.01177 -0.00780 0.000001000.00000 169 D89 0.00338 0.00075 0.000001000.00000 170 D90 -0.01101 0.02023 0.000001000.00000 171 D91 -0.01202 0.00666 0.000001000.00000 172 D92 0.00313 0.01522 0.000001000.00000 173 D93 -0.03329 0.01964 0.000001000.00000 174 D94 -0.03430 0.00607 0.000001000.00000 175 D95 -0.01915 0.01463 0.000001000.00000 176 D96 0.00705 -0.04014 0.000001000.00000 177 D97 0.03072 -0.01375 0.000001000.00000 178 D98 0.01090 -0.02275 0.000001000.00000 RFO step: Lambda0=2.615583373D-06 Lambda=-1.38267297D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.07052435 RMS(Int)= 0.00446227 Iteration 2 RMS(Cart)= 0.00472879 RMS(Int)= 0.00158000 Iteration 3 RMS(Cart)= 0.00001246 RMS(Int)= 0.00157995 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00157995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64172 0.00037 0.00000 -0.00243 -0.00109 2.64063 R2 2.63677 0.00003 0.00000 -0.00022 0.00112 2.63789 R3 2.01038 -0.00018 0.00000 -0.00037 -0.00037 2.01001 R4 2.59626 0.00053 0.00000 0.00176 0.00041 2.59667 R5 2.79877 0.00019 0.00000 -0.00185 -0.00091 2.79786 R6 4.22600 0.00006 0.00000 0.02434 0.02157 4.24758 R7 2.00977 -0.00004 0.00000 -0.00055 -0.00055 2.00922 R8 2.80097 0.00005 0.00000 -0.00198 -0.00185 2.79913 R9 4.29744 -0.00027 0.00000 -0.00779 -0.00867 4.28877 R10 2.25151 -0.00047 0.00000 -0.00035 0.00105 2.25256 R11 2.25177 -0.00108 0.00000 -0.00106 0.00157 2.25334 R12 4.92435 0.00075 0.00000 0.11253 0.11302 5.03737 R13 5.34651 0.00073 0.00000 -0.21632 -0.21597 5.13054 R14 2.58351 0.00317 0.00000 -0.00492 -0.00404 2.57947 R15 2.02908 -0.00006 0.00000 0.00029 0.00029 2.02937 R16 2.86580 0.00075 0.00000 -0.00123 -0.00187 2.86393 R17 2.64503 -0.00263 0.00000 -0.00546 -0.00379 2.64124 R18 2.02722 0.00033 0.00000 -0.00023 -0.00023 2.02699 R19 2.59035 0.00248 0.00000 -0.01433 -0.01360 2.57675 R20 2.02756 0.00012 0.00000 -0.00045 -0.00045 2.02710 R21 2.02995 0.00003 0.00000 -0.00054 -0.00054 2.02941 R22 2.87524 0.00056 0.00000 -0.00462 -0.00579 2.86945 R23 2.04109 0.00008 0.00000 -0.00043 -0.00094 2.04015 R24 2.05077 -0.00019 0.00000 -0.00055 -0.00055 2.05022 R25 2.94173 0.00010 0.00000 0.01190 0.00996 2.95169 R26 2.03341 0.00035 0.00000 0.00309 0.00259 2.03600 R27 2.04899 -0.00017 0.00000 0.00075 0.00075 2.04973 A1 1.92507 -0.00050 0.00000 0.00099 0.00153 1.92660 A2 2.20123 0.00026 0.00000 0.00385 0.00393 2.20516 A3 2.08733 -0.00010 0.00000 0.00186 0.00202 2.08935 A4 1.64676 -0.00061 0.00000 -0.03681 -0.03520 1.61156 A5 1.89174 -0.00012 0.00000 -0.00402 -0.00345 1.88829 A6 1.85559 -0.00013 0.00000 0.01689 0.01461 1.87020 A7 1.63034 0.00077 0.00000 0.02180 0.02048 1.65081 A8 2.20849 0.00036 0.00000 -0.00098 -0.00131 2.20718 A9 1.87895 -0.00026 0.00000 0.00499 0.00548 1.88443 A10 1.87873 0.00004 0.00000 -0.00068 -0.00279 1.87594 A11 2.09129 -0.00012 0.00000 -0.00090 -0.00052 2.09076 A12 1.53731 -0.00051 0.00000 0.02450 0.02638 1.56369 A13 1.73962 0.00058 0.00000 -0.03541 -0.03670 1.70293 A14 1.86461 0.00047 0.00000 -0.00313 -0.00418 1.86043 A15 2.12833 -0.00040 0.00000 0.00318 0.00455 2.13288 A16 2.29025 -0.00008 0.00000 -0.00005 -0.00038 2.28987 A17 1.85724 0.00042 0.00000 0.00268 0.00138 1.85863 A18 2.13633 -0.00021 0.00000 -0.00065 0.00033 2.13666 A19 2.28930 -0.00022 0.00000 -0.00194 -0.00165 2.28765 A20 1.27448 0.00030 0.00000 -0.08140 -0.08411 1.19037 A21 0.96040 0.00038 0.00000 0.09991 0.09805 1.05845 A22 1.66676 -0.00018 0.00000 -0.01500 -0.01344 1.65333 A23 1.72476 -0.00015 0.00000 -0.00854 -0.00782 1.71694 A24 1.71634 -0.00004 0.00000 0.01016 0.00696 1.72330 A25 2.09473 -0.00011 0.00000 0.00311 0.00329 2.09802 A26 2.06644 0.00042 0.00000 0.00713 0.00706 2.07350 A27 2.03329 -0.00015 0.00000 -0.00406 -0.00391 2.02938 A28 2.07350 -0.00026 0.00000 0.00507 0.00423 2.07773 A29 2.09889 0.00065 0.00000 -0.00491 -0.00449 2.09441 A30 2.08554 -0.00036 0.00000 -0.00227 -0.00208 2.08346 A31 2.07536 0.00019 0.00000 0.00508 0.00402 2.07937 A32 2.08923 -0.00065 0.00000 -0.00322 -0.00289 2.08634 A33 2.08978 0.00048 0.00000 -0.00197 -0.00144 2.08834 A34 1.63091 -0.00012 0.00000 0.00815 0.01027 1.64118 A35 1.71985 -0.00011 0.00000 -0.00373 -0.00382 1.71603 A36 1.72443 -0.00005 0.00000 0.00043 -0.00266 1.72178 A37 2.09254 -0.00002 0.00000 0.00036 0.00070 2.09324 A38 2.09836 0.00028 0.00000 -0.00635 -0.00672 2.09164 A39 2.01806 -0.00014 0.00000 0.00385 0.00428 2.02234 A40 1.93495 0.00020 0.00000 0.00647 0.00690 1.94185 A41 1.85088 -0.00003 0.00000 -0.00729 -0.00702 1.84385 A42 1.95862 -0.00024 0.00000 0.00648 0.00491 1.96354 A43 1.86652 -0.00003 0.00000 -0.00897 -0.00783 1.85869 A44 1.94980 0.00004 0.00000 0.00588 0.00421 1.95401 A45 1.89757 0.00007 0.00000 -0.00439 -0.00284 1.89473 A46 2.15618 -0.00016 0.00000 0.00329 -0.00300 2.15318 A47 1.96165 0.00002 0.00000 0.00100 0.00079 1.96244 A48 1.94683 0.00012 0.00000 0.00440 0.00463 1.95147 A49 1.85898 -0.00002 0.00000 -0.00835 -0.00909 1.84989 A50 1.92882 -0.00005 0.00000 0.01383 0.01099 1.93981 A51 1.90204 -0.00006 0.00000 -0.00434 -0.00276 1.89929 A52 1.86085 -0.00001 0.00000 -0.00826 -0.00615 1.85470 A53 2.10938 -0.00003 0.00000 0.04112 0.03539 2.14477 D1 -0.07679 0.00004 0.00000 -0.02108 -0.02025 -0.09704 D2 3.06674 0.00046 0.00000 -0.02022 -0.01814 3.04860 D3 0.11256 -0.00010 0.00000 -0.00167 -0.00276 0.10980 D4 -3.05304 -0.00014 0.00000 0.00204 -0.00019 -3.05323 D5 0.06412 0.00003 0.00000 -0.04171 -0.04162 0.02250 D6 2.72224 -0.00007 0.00000 -0.03499 -0.03351 2.68873 D7 -1.69982 0.00050 0.00000 -0.07327 -0.07388 -1.77369 D8 -2.59728 -0.00001 0.00000 -0.04552 -0.04729 -2.64457 D9 0.06084 -0.00011 0.00000 -0.03880 -0.03918 0.02166 D10 1.92197 0.00046 0.00000 -0.07709 -0.07955 1.84243 D11 1.95172 -0.00076 0.00000 -0.07483 -0.07455 1.87717 D12 -1.67334 -0.00086 0.00000 -0.06811 -0.06644 -1.73978 D13 0.18779 -0.00029 0.00000 -0.10640 -0.10680 0.08099 D14 -2.80523 -0.00006 0.00000 0.02213 0.02129 -2.78394 D15 0.36329 -0.00001 0.00000 0.01792 0.01836 0.38165 D16 -0.10717 0.00009 0.00000 0.02644 0.02727 -0.07991 D17 3.06134 0.00014 0.00000 0.02223 0.02434 3.08569 D18 1.78558 0.00022 0.00000 0.05185 0.04991 1.83548 D19 -1.32909 0.00026 0.00000 0.04764 0.04698 -1.28211 D20 1.08813 0.00012 0.00000 0.08969 0.09026 1.17839 D21 -1.02243 0.00018 0.00000 0.08820 0.08800 -0.93443 D22 -3.07779 0.00037 0.00000 0.08503 0.08516 -2.99262 D23 -1.17495 0.00015 0.00000 0.09602 0.09665 -1.07829 D24 2.99768 0.00021 0.00000 0.09453 0.09439 3.09207 D25 0.94232 0.00040 0.00000 0.09136 0.09156 1.03388 D26 -3.09983 0.00005 0.00000 0.09009 0.09048 -3.00935 D27 1.07279 0.00011 0.00000 0.08859 0.08822 1.16101 D28 -0.98257 0.00030 0.00000 0.08542 0.08538 -0.89718 D29 0.00685 0.00005 0.00000 0.03755 0.03734 0.04420 D30 -3.13693 -0.00042 0.00000 0.03658 0.03498 -3.10195 D31 2.70340 0.00012 0.00000 0.04356 0.04440 2.74779 D32 -0.44039 -0.00035 0.00000 0.04259 0.04204 -0.39835 D33 -1.95040 -0.00016 0.00000 0.05136 0.05369 -1.89671 D34 1.18900 -0.00063 0.00000 0.05039 0.05133 1.24033 D35 0.84049 0.00039 0.00000 0.09378 0.09304 0.93353 D36 2.96231 0.00020 0.00000 0.09160 0.09176 3.05407 D37 -1.25046 0.00000 0.00000 0.08782 0.08748 -1.16298 D38 -1.39197 0.00018 0.00000 0.08573 0.08488 -1.30710 D39 0.72985 0.00000 0.00000 0.08355 0.08360 0.81345 D40 2.80027 -0.00021 0.00000 0.07977 0.07931 2.87958 D41 2.79792 0.00036 0.00000 0.08441 0.08345 2.88136 D42 -1.36345 0.00017 0.00000 0.08223 0.08217 -1.28128 D43 0.70697 -0.00003 0.00000 0.07845 0.07788 0.78485 D44 1.61168 0.00011 0.00000 -0.10253 -0.10334 1.50834 D45 -1.52744 0.00063 0.00000 -0.10143 -0.10065 -1.62809 D46 -1.28655 -0.00073 0.00000 -0.07296 -0.07270 -1.35926 D47 1.82445 -0.00077 0.00000 -0.06814 -0.06938 1.75507 D48 0.61029 0.00022 0.00000 0.16812 0.16713 0.77742 D49 -1.25073 0.00058 0.00000 0.16235 0.16301 -1.08772 D50 -1.16368 -0.00025 0.00000 -0.01151 -0.00898 -1.17265 D51 1.73718 -0.00013 0.00000 -0.02174 -0.01991 1.71727 D52 -2.97020 0.00007 0.00000 0.00708 0.00776 -2.96244 D53 -0.06935 0.00018 0.00000 -0.00315 -0.00317 -0.07251 D54 0.62656 -0.00030 0.00000 -0.00682 -0.00718 0.61938 D55 -2.75577 -0.00018 0.00000 -0.01705 -0.01811 -2.77388 D56 -1.14768 0.00032 0.00000 0.04414 0.04660 -1.10108 D57 3.11559 0.00027 0.00000 0.05559 0.05636 -3.11123 D58 1.04607 0.00034 0.00000 0.06189 0.06148 1.10755 D59 -2.90897 0.00044 0.00000 0.05392 0.05643 -2.85254 D60 1.35430 0.00039 0.00000 0.06537 0.06618 1.42049 D61 -0.71522 0.00046 0.00000 0.07167 0.07130 -0.64392 D62 0.67194 0.00008 0.00000 0.03878 0.04034 0.71228 D63 -1.34797 0.00003 0.00000 0.05023 0.05009 -1.29787 D64 2.86569 0.00010 0.00000 0.05653 0.05522 2.92091 D65 0.05234 -0.00002 0.00000 -0.02580 -0.02565 0.02669 D66 2.93775 0.00012 0.00000 -0.02654 -0.02723 2.91053 D67 -2.85039 -0.00028 0.00000 -0.01527 -0.01444 -2.86483 D68 0.03502 -0.00013 0.00000 -0.01601 -0.01602 0.01900 D69 1.17788 0.00013 0.00000 -0.00036 -0.00265 1.17523 D70 2.95637 -0.00007 0.00000 0.00024 -0.00081 2.95556 D71 -0.60705 0.00021 0.00000 -0.00463 -0.00447 -0.61152 D72 -1.70745 0.00016 0.00000 0.00057 -0.00086 -1.70831 D73 0.07105 -0.00005 0.00000 0.00117 0.00098 0.07203 D74 2.79081 0.00024 0.00000 -0.00370 -0.00267 2.78813 D75 -1.28521 0.00001 0.00000 0.05673 0.05624 -1.22897 D76 0.89231 0.00005 0.00000 0.07925 0.07515 0.96745 D77 2.91621 0.00009 0.00000 0.06680 0.06491 2.98112 D78 0.44688 -0.00010 0.00000 0.06504 0.06506 0.51193 D79 2.62439 -0.00006 0.00000 0.08756 0.08397 2.70836 D80 -1.63489 -0.00002 0.00000 0.07511 0.07373 -1.56116 D81 -3.09935 0.00020 0.00000 0.05970 0.06085 -3.03850 D82 -0.92184 0.00024 0.00000 0.08221 0.07976 -0.84208 D83 1.10206 0.00028 0.00000 0.06977 0.06952 1.17159 D84 0.69244 -0.00032 0.00000 -0.15379 -0.15259 0.53985 D85 2.70262 -0.00027 0.00000 -0.16417 -0.16181 2.54080 D86 -1.50624 -0.00018 0.00000 -0.17177 -0.16776 -1.67400 D87 0.18091 -0.00031 0.00000 -0.09082 -0.09067 0.09025 D88 -2.00647 -0.00044 0.00000 -0.10802 -0.10601 -2.11248 D89 2.23736 -0.00036 0.00000 -0.10337 -0.10321 2.13415 D90 2.36654 -0.00020 0.00000 -0.07259 -0.07420 2.29233 D91 0.17915 -0.00033 0.00000 -0.08979 -0.08955 0.08961 D92 -1.86021 -0.00025 0.00000 -0.08514 -0.08674 -1.94695 D93 -1.86086 -0.00017 0.00000 -0.08289 -0.08312 -1.94397 D94 2.23494 -0.00030 0.00000 -0.10009 -0.09846 2.13648 D95 0.19559 -0.00022 0.00000 -0.09545 -0.09566 0.09993 D96 -0.09592 -0.00076 0.00000 -0.14240 -0.14642 -0.24234 D97 2.09982 -0.00069 0.00000 -0.12734 -0.13337 1.96645 D98 -2.11868 -0.00079 0.00000 -0.12990 -0.13438 -2.25306 Item Value Threshold Converged? Maximum Force 0.003170 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.306372 0.001800 NO RMS Displacement 0.070669 0.001200 NO Predicted change in Energy=-1.146102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.916910 0.136085 0.423719 2 6 0 0.285412 0.703481 -1.102809 3 1 0 -0.069720 1.300590 -1.908225 4 6 0 0.357478 -0.668468 -1.076215 5 1 0 0.087026 -1.330780 -1.862768 6 6 0 1.428085 -1.051533 -0.126945 7 6 0 1.326113 1.238659 -0.195838 8 8 0 1.858629 -2.119346 0.181733 9 8 0 1.652642 2.359486 0.047015 10 6 0 -1.404375 -1.420315 0.140882 11 6 0 -2.340580 -0.744230 -0.586884 12 6 0 -2.363262 0.652237 -0.533138 13 6 0 -1.430675 1.302970 0.219273 14 1 0 -1.260298 -2.473794 -0.009712 15 1 0 -2.888412 -1.250041 -1.357980 16 1 0 -2.941489 1.199813 -1.251813 17 1 0 -1.324849 2.368544 0.137693 18 6 0 -0.998342 -0.874486 1.495143 19 1 0 -0.072999 -1.315736 1.833632 20 1 0 -1.767446 -1.203786 2.185880 21 6 0 -0.944077 0.686359 1.518770 22 1 0 0.039349 1.037040 1.784670 23 1 0 -1.614676 1.048171 2.290716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.305214 0.000000 3 H 3.277306 1.063650 0.000000 4 C 2.308449 1.374098 2.179892 0.000000 5 H 3.275391 2.180622 2.636426 1.063234 0.000000 6 C 1.397361 2.310430 3.308906 1.481234 2.211221 7 C 1.395909 1.480564 2.210080 2.313105 3.303938 8 O 2.269123 3.477558 4.447743 2.437403 2.817871 9 O 2.270519 2.435932 2.812607 3.479599 4.440325 10 C 3.678765 2.985408 3.658342 2.269521 2.499382 11 C 4.463462 3.042677 3.329269 2.743119 2.804496 12 C 4.416092 2.709729 2.751647 3.072722 3.421138 13 C 3.551021 2.247720 2.525560 2.960127 3.684420 14 H 4.134486 3.698534 4.389509 2.648363 2.560387 15 H 5.309135 3.735575 3.841029 3.309595 3.019034 16 H 5.248139 3.268247 2.947556 3.795325 3.993629 17 H 3.946478 2.627589 2.627100 3.677940 4.436241 18 C 3.266175 3.299600 4.144418 2.914202 3.558342 19 H 2.838200 3.581673 4.565815 3.011889 3.699893 20 H 4.298249 4.320575 5.090762 3.929775 4.454969 21 C 3.112424 2.895619 3.589717 3.203677 4.070236 22 H 2.487799 2.917079 3.703894 3.345838 4.348868 23 H 4.097521 3.904505 4.481262 4.262918 5.080022 6 7 8 9 10 6 C 0.000000 7 C 2.293497 0.000000 8 O 1.192004 3.420867 0.000000 9 O 3.422827 1.192415 4.485590 0.000000 10 C 2.868896 3.826106 3.337291 4.862208 0.000000 11 C 3.809044 4.186813 4.484983 5.097127 1.364996 12 C 4.176379 3.750887 5.100694 4.402132 2.381016 13 C 3.719686 2.788608 4.746912 3.263855 2.724540 14 H 3.043677 4.528407 3.144836 5.643495 1.073897 15 H 4.492995 5.030549 5.065650 5.968574 2.116116 16 H 5.042526 4.396478 6.009410 4.913027 3.341765 17 H 4.398364 2.900945 5.502511 2.978886 3.789695 18 C 2.924049 3.567617 3.381864 4.425311 1.515524 19 H 2.483329 3.549817 2.665661 4.435888 2.156131 20 H 3.947627 4.605239 4.243027 5.382254 2.088234 21 C 3.369836 2.898047 4.185069 3.421749 2.559009 22 H 3.153569 2.370406 3.980195 2.714964 3.290132 23 H 4.417266 3.855836 5.152166 4.174819 3.280158 11 12 13 14 15 11 C 0.000000 12 C 1.397684 0.000000 13 C 2.380933 1.363560 0.000000 14 H 2.119323 3.355976 3.787533 0.000000 15 H 1.072639 2.138880 3.336254 2.442571 0.000000 16 H 2.140683 1.072697 2.111231 4.226654 2.452728 17 H 3.353517 2.115190 1.073919 4.845011 4.216151 18 C 2.480606 2.882328 2.560482 2.211559 3.442923 19 H 3.365626 3.836642 3.362597 2.479656 4.256437 20 H 2.868430 3.345576 3.203870 2.586647 3.717210 21 C 2.903546 2.495111 1.518446 3.524602 3.975648 22 H 3.802795 3.360484 2.163829 4.151487 4.866084 23 H 3.467019 2.948101 2.095150 4.221586 4.496351 16 17 18 19 20 16 H 0.000000 17 H 2.431087 0.000000 18 C 3.952759 3.530796 0.000000 19 H 4.906749 4.244674 1.079600 0.000000 20 H 4.355846 4.141558 1.084932 1.734290 0.000000 21 C 3.453899 2.209549 1.561967 2.205969 2.166938 22 H 4.258183 2.519221 2.194211 2.355965 2.906334 23 H 3.785887 2.542222 2.170119 2.858977 2.259567 21 22 23 21 C 0.000000 22 H 1.077407 0.000000 23 H 1.084672 1.729741 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.966944 0.069792 0.388247 2 6 0 -0.413117 -0.701706 -1.129786 3 1 0 -0.123471 -1.359707 -1.913681 4 6 0 -0.362107 0.671149 -1.158299 5 1 0 -0.044160 1.274841 -1.973733 6 6 0 -1.381489 1.186017 -0.214994 7 6 0 -1.485218 -1.105014 -0.191697 8 8 0 -1.710868 2.299535 0.054193 9 8 0 -1.907190 -2.181525 0.099704 10 6 0 1.475903 1.309563 0.009978 11 6 0 2.338241 0.523919 -0.698791 12 6 0 2.236934 -0.865721 -0.588529 13 6 0 1.260130 -1.399849 0.198780 14 1 0 1.424410 2.364920 -0.181916 15 1 0 2.918677 0.947597 -1.495123 16 1 0 2.754342 -1.491004 -1.289949 17 1 0 1.058559 -2.454028 0.161632 18 6 0 1.040903 0.856450 1.389209 19 1 0 0.163230 1.391990 1.718485 20 1 0 1.845479 1.142546 2.058451 21 6 0 0.847892 -0.691068 1.476812 22 1 0 -0.159265 -0.941308 1.766331 23 1 0 1.493777 -1.080700 2.256255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2027091 0.9044407 0.6875593 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9169436329 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998803 -0.031749 -0.000778 -0.037195 Ang= -5.61 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603215826 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000373348 0.000223038 0.001066899 2 6 0.000753364 -0.001344718 -0.000076520 3 1 -0.000365009 0.000156833 0.000427113 4 6 -0.000661802 0.001131583 -0.000289331 5 1 -0.000418916 -0.000297192 0.000180739 6 6 0.001504453 0.000311339 -0.001106779 7 6 0.001344013 0.000927060 -0.000268061 8 8 -0.001058876 0.001735637 0.000277625 9 8 -0.000162728 -0.002719307 -0.000516422 10 6 0.001457055 -0.001610426 0.001846451 11 6 -0.002397303 0.000780931 -0.003793166 12 6 -0.004287923 -0.002435004 -0.004296892 13 6 0.003482247 0.003385586 0.004063806 14 1 0.000089208 0.000110792 -0.000063056 15 1 -0.000760660 0.000178867 -0.000307956 16 1 -0.000652197 -0.000507383 -0.000557522 17 1 0.000611354 0.000122214 -0.000009426 18 6 0.000116685 0.001145674 0.001227004 19 1 0.000429460 0.000762402 -0.000088980 20 1 0.000435070 0.000120921 0.000625582 21 6 0.000514360 -0.001900538 0.000862382 22 1 -0.000277685 0.000626615 0.000632121 23 1 -0.000067517 -0.000904925 0.000164388 ------------------------------------------------------------------- Cartesian Forces: Max 0.004296892 RMS 0.001468385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007273289 RMS 0.000822685 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 17 18 19 21 22 24 25 26 30 31 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 --- -0.07138 0.00113 0.00353 0.00681 0.01223 Eigenvalues --- 0.01684 0.01850 0.01910 0.02136 0.02287 Eigenvalues --- 0.02583 0.02974 0.03028 0.03216 0.03434 Eigenvalues --- 0.03641 0.03805 0.04783 0.04868 0.05228 Eigenvalues --- 0.05501 0.06450 0.06870 0.07011 0.07140 Eigenvalues --- 0.07393 0.07996 0.08616 0.09424 0.09717 Eigenvalues --- 0.10666 0.10861 0.11823 0.14508 0.15415 Eigenvalues --- 0.15869 0.18280 0.19012 0.19291 0.19589 Eigenvalues --- 0.23310 0.23702 0.25612 0.27859 0.29400 Eigenvalues --- 0.30859 0.32853 0.34184 0.35816 0.35830 Eigenvalues --- 0.35867 0.35888 0.36006 0.36032 0.36716 Eigenvalues --- 0.37077 0.37200 0.41656 0.42571 0.54854 Eigenvalues --- 0.56963 1.00355 1.032151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D71 1 0.53518 0.51583 0.20215 0.16621 0.15310 D55 D78 D80 D8 D54 1 -0.15063 -0.13583 -0.13335 -0.12489 -0.12413 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05350 0.01281 -0.00021 -0.07138 2 R2 0.05163 0.00910 -0.00036 0.00113 3 R3 0.00352 -0.00446 -0.00044 0.00353 4 R4 0.02483 -0.10490 0.00056 0.00681 5 R5 0.00533 -0.00701 0.00124 0.01223 6 R6 -0.34744 0.51583 -0.00016 0.01684 7 R7 0.00361 -0.00573 -0.00050 0.01850 8 R8 0.00476 -0.00288 -0.00001 0.01910 9 R9 -0.38002 0.53518 0.00017 0.02136 10 R10 0.00240 -0.00195 -0.00004 0.02287 11 R11 0.00875 -0.00326 0.00007 0.02583 12 R12 0.29739 0.08195 -0.00012 0.02974 13 R13 0.25489 0.04018 -0.00032 0.03028 14 R14 0.04785 -0.08782 -0.00007 0.03216 15 R15 0.00120 -0.00209 0.00024 0.03434 16 R16 0.00595 -0.00490 0.00012 0.03641 17 R17 -0.23378 0.20215 -0.00023 0.03805 18 R18 -0.00028 0.00301 0.00039 0.04783 19 R19 0.04796 -0.10500 -0.00045 0.04868 20 R20 -0.00029 0.00376 -0.00032 0.05228 21 R21 0.00120 -0.00395 -0.00017 0.05501 22 R22 0.00980 0.00355 -0.00003 0.06450 23 R23 -0.00097 -0.00056 -0.00015 0.06870 24 R24 -0.00072 0.00237 0.00013 0.07011 25 R25 -0.17529 0.03749 -0.00050 0.07140 26 R26 -0.00344 0.00215 -0.00009 0.07393 27 R27 -0.00067 0.00244 -0.00021 0.07996 28 A1 0.03704 -0.02645 0.00003 0.08616 29 A2 0.02768 0.04357 -0.00045 0.09424 30 A3 -0.10722 -0.00443 -0.00117 0.09717 31 A4 -0.00546 -0.08887 0.00089 0.10666 32 A5 0.02418 0.01828 -0.00053 0.10861 33 A6 0.04313 -0.00821 0.00039 0.11823 34 A7 0.07317 -0.02118 -0.00075 0.14508 35 A8 0.02530 0.03523 -0.00011 0.15415 36 A9 0.01877 0.01409 0.00127 0.15869 37 A10 0.00670 -0.00069 -0.00097 0.18280 38 A11 -0.09964 0.00707 0.00078 0.19012 39 A12 0.02032 -0.08049 -0.00008 0.19291 40 A13 0.08419 -0.03486 0.00006 0.19589 41 A14 -0.04655 -0.00134 -0.00229 0.23310 42 A15 0.04610 -0.01172 -0.00125 0.23702 43 A16 0.00014 0.01304 0.00267 0.25612 44 A17 -0.05048 -0.00070 0.00016 0.27859 45 A18 0.04948 -0.00949 0.00012 0.29400 46 A19 -0.00056 0.01007 -0.00258 0.30859 47 A20 -0.08689 0.03772 0.00043 0.32853 48 A21 -0.04791 0.03060 0.00142 0.34184 49 A22 0.02596 -0.05538 -0.00095 0.35816 50 A23 0.02787 -0.00323 -0.00025 0.35830 51 A24 0.02578 -0.06573 -0.00119 0.35867 52 A25 0.04905 0.01569 -0.00045 0.35888 53 A26 -0.11662 0.03383 -0.00005 0.36006 54 A27 0.03296 0.00381 -0.00079 0.36032 55 A28 0.04335 0.00767 0.00685 0.36716 56 A29 -0.01530 0.00100 0.00020 0.37077 57 A30 -0.02392 -0.01413 0.00471 0.37200 58 A31 0.04303 0.02012 -0.00066 0.41656 59 A32 -0.02355 -0.01691 -0.00042 0.42571 60 A33 -0.01520 -0.00565 -0.00218 0.54854 61 A34 0.01194 -0.04781 -0.00040 0.56963 62 A35 0.05616 -0.01780 -0.00267 1.00355 63 A36 0.01506 -0.07303 -0.00160 1.03215 64 A37 0.05226 0.00603 0.000001000.00000 65 A38 -0.12322 0.03569 0.000001000.00000 66 A39 0.03632 0.01542 0.000001000.00000 67 A40 0.00306 -0.00390 0.000001000.00000 68 A41 0.00245 -0.02572 0.000001000.00000 69 A42 0.02931 0.02837 0.000001000.00000 70 A43 0.00135 0.00266 0.000001000.00000 71 A44 -0.03734 -0.00467 0.000001000.00000 72 A45 0.00212 0.00066 0.000001000.00000 73 A46 -0.06089 0.04887 0.000001000.00000 74 A47 0.03777 0.02173 0.000001000.00000 75 A48 0.00297 -0.00514 0.000001000.00000 76 A49 -0.00388 -0.01035 0.000001000.00000 77 A50 -0.04433 0.00227 0.000001000.00000 78 A51 0.00093 -0.00659 0.000001000.00000 79 A52 0.00697 -0.00426 0.000001000.00000 80 A53 -0.08203 0.07060 0.000001000.00000 81 D1 -0.14530 0.03348 0.000001000.00000 82 D2 -0.07590 0.03889 0.000001000.00000 83 D3 0.14279 -0.03408 0.000001000.00000 84 D4 0.07432 -0.03942 0.000001000.00000 85 D5 -0.00437 -0.00102 0.000001000.00000 86 D6 -0.15495 0.12370 0.000001000.00000 87 D7 -0.04957 0.08985 0.000001000.00000 88 D8 0.14799 -0.12489 0.000001000.00000 89 D9 -0.00258 -0.00018 0.000001000.00000 90 D10 0.10279 -0.03402 0.000001000.00000 91 D11 0.04002 -0.10487 0.000001000.00000 92 D12 -0.11055 0.01985 0.000001000.00000 93 D13 -0.00518 -0.01400 0.000001000.00000 94 D14 0.01845 -0.11021 0.000001000.00000 95 D15 0.09435 -0.10387 0.000001000.00000 96 D16 -0.08216 0.01879 0.000001000.00000 97 D17 -0.00626 0.02512 0.000001000.00000 98 D18 -0.00336 0.00570 0.000001000.00000 99 D19 0.07254 0.01203 0.000001000.00000 100 D20 0.11291 0.00538 0.000001000.00000 101 D21 0.04723 0.01243 0.000001000.00000 102 D22 -0.00830 0.01880 0.000001000.00000 103 D23 0.07193 -0.00120 0.000001000.00000 104 D24 0.00625 0.00585 0.000001000.00000 105 D25 -0.04929 0.01223 0.000001000.00000 106 D26 0.01110 -0.01140 0.000001000.00000 107 D27 -0.05458 -0.00435 0.000001000.00000 108 D28 -0.11012 0.00203 0.000001000.00000 109 D29 0.08784 -0.01857 0.000001000.00000 110 D30 0.00993 -0.02474 0.000001000.00000 111 D31 -0.01369 0.10520 0.000001000.00000 112 D32 -0.09160 0.09903 0.000001000.00000 113 D33 0.04190 -0.00768 0.000001000.00000 114 D34 -0.03601 -0.01385 0.000001000.00000 115 D35 -0.05098 0.01498 0.000001000.00000 116 D36 0.01046 0.01813 0.000001000.00000 117 D37 0.05835 0.00483 0.000001000.00000 118 D38 -0.08785 0.00913 0.000001000.00000 119 D39 -0.02641 0.01228 0.000001000.00000 120 D40 0.02147 -0.00102 0.000001000.00000 121 D41 0.00408 0.01640 0.000001000.00000 122 D42 0.06552 0.01955 0.000001000.00000 123 D43 0.11341 0.00625 0.000001000.00000 124 D44 -0.04442 -0.00293 0.000001000.00000 125 D45 0.04405 0.00402 0.000001000.00000 126 D46 0.01083 -0.00640 0.000001000.00000 127 D47 -0.07666 -0.01343 0.000001000.00000 128 D48 0.09193 0.01066 0.000001000.00000 129 D49 -0.03302 -0.04155 0.000001000.00000 130 D50 0.04253 -0.02269 0.000001000.00000 131 D51 0.05761 -0.04918 0.000001000.00000 132 D52 -0.01674 0.01181 0.000001000.00000 133 D53 -0.00166 -0.01469 0.000001000.00000 134 D54 0.06323 -0.12413 0.000001000.00000 135 D55 0.07832 -0.15063 0.000001000.00000 136 D56 -0.00560 0.00826 0.000001000.00000 137 D57 -0.01007 0.02149 0.000001000.00000 138 D58 -0.03001 0.02132 0.000001000.00000 139 D59 -0.02116 0.10295 0.000001000.00000 140 D60 -0.02564 0.11617 0.000001000.00000 141 D61 -0.04558 0.11600 0.000001000.00000 142 D62 0.04978 -0.03031 0.000001000.00000 143 D63 0.04531 -0.01709 0.000001000.00000 144 D64 0.02537 -0.01726 0.000001000.00000 145 D65 -0.00136 -0.01452 0.000001000.00000 146 D66 0.01496 -0.02594 0.000001000.00000 147 D67 -0.01752 0.00962 0.000001000.00000 148 D68 -0.00120 -0.00180 0.000001000.00000 149 D69 -0.06701 0.04593 0.000001000.00000 150 D70 0.01609 -0.00260 0.000001000.00000 151 D71 -0.06742 0.15310 0.000001000.00000 152 D72 -0.08211 0.05904 0.000001000.00000 153 D73 0.00099 0.01051 0.000001000.00000 154 D74 -0.08252 0.16621 0.000001000.00000 155 D75 0.06920 -0.04401 0.000001000.00000 156 D76 0.04204 -0.02785 0.000001000.00000 157 D77 0.04959 -0.04152 0.000001000.00000 158 D78 0.06129 -0.13583 0.000001000.00000 159 D79 0.03413 -0.11968 0.000001000.00000 160 D80 0.04169 -0.13335 0.000001000.00000 161 D81 -0.01314 0.01130 0.000001000.00000 162 D82 -0.04030 0.02745 0.000001000.00000 163 D83 -0.03274 0.01378 0.000001000.00000 164 D84 -0.10424 0.06622 0.000001000.00000 165 D85 -0.09903 0.03525 0.000001000.00000 166 D86 -0.11638 0.03510 0.000001000.00000 167 D87 -0.00776 0.00941 0.000001000.00000 168 D88 -0.00600 -0.00252 0.000001000.00000 169 D89 0.01049 0.00534 0.000001000.00000 170 D90 -0.01029 0.02315 0.000001000.00000 171 D91 -0.00853 0.01121 0.000001000.00000 172 D92 0.00796 0.01907 0.000001000.00000 173 D93 -0.02918 0.02409 0.000001000.00000 174 D94 -0.02742 0.01215 0.000001000.00000 175 D95 -0.01093 0.02002 0.000001000.00000 176 D96 0.02696 -0.04048 0.000001000.00000 177 D97 0.04466 -0.01381 0.000001000.00000 178 D98 0.02603 -0.02304 0.000001000.00000 RFO step: Lambda0=6.202725541D-07 Lambda=-6.66667864D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02068284 RMS(Int)= 0.00036537 Iteration 2 RMS(Cart)= 0.00039701 RMS(Int)= 0.00013870 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64063 -0.00069 0.00000 -0.00142 -0.00147 2.63916 R2 2.63789 -0.00104 0.00000 -0.00185 -0.00188 2.63600 R3 2.01001 -0.00011 0.00000 -0.00035 -0.00035 2.00966 R4 2.59667 -0.00094 0.00000 -0.00279 -0.00284 2.59383 R5 2.79786 0.00054 0.00000 0.00149 0.00161 2.79947 R6 4.24758 0.00055 0.00000 0.01373 0.01363 4.26121 R7 2.00922 0.00016 0.00000 0.00035 0.00035 2.00957 R8 2.79913 0.00040 0.00000 0.00156 0.00159 2.80071 R9 4.28877 0.00051 0.00000 0.00156 0.00144 4.29022 R10 2.25256 -0.00169 0.00000 -0.00159 -0.00157 2.25100 R11 2.25334 -0.00246 0.00000 -0.00248 -0.00249 2.25085 R12 5.03737 -0.00017 0.00000 0.01458 0.01465 5.05202 R13 5.13054 0.00031 0.00000 0.03388 0.03399 5.16453 R14 2.57947 0.00448 0.00000 0.01400 0.01404 2.59351 R15 2.02937 -0.00009 0.00000 -0.00014 -0.00014 2.02923 R16 2.86393 0.00228 0.00000 0.00707 0.00701 2.87093 R17 2.64124 -0.00055 0.00000 0.00159 0.00172 2.64296 R18 2.02699 0.00053 0.00000 0.00138 0.00138 2.02837 R19 2.57675 0.00727 0.00000 0.02154 0.02161 2.59837 R20 2.02710 0.00047 0.00000 0.00132 0.00132 2.02842 R21 2.02941 0.00018 0.00000 0.00038 0.00038 2.02979 R22 2.86945 0.00142 0.00000 0.00417 0.00401 2.87346 R23 2.04015 -0.00011 0.00000 -0.00084 -0.00083 2.03932 R24 2.05022 0.00005 0.00000 0.00022 0.00022 2.05044 R25 2.95169 -0.00162 0.00000 -0.00975 -0.00978 2.94191 R26 2.03600 0.00026 0.00000 0.00251 0.00246 2.03847 R27 2.04973 -0.00014 0.00000 0.00001 0.00001 2.04974 A1 1.92660 -0.00123 0.00000 -0.00494 -0.00488 1.92172 A2 2.20516 0.00035 0.00000 0.00205 0.00202 2.20717 A3 2.08935 -0.00014 0.00000 -0.00320 -0.00308 2.08628 A4 1.61156 -0.00032 0.00000 -0.01316 -0.01303 1.59852 A5 1.88829 -0.00020 0.00000 -0.00115 -0.00120 1.88709 A6 1.87020 0.00002 0.00000 0.00090 0.00075 1.87095 A7 1.65081 0.00033 0.00000 0.01979 0.01969 1.67050 A8 2.20718 0.00064 0.00000 0.00112 0.00111 2.20829 A9 1.88443 -0.00078 0.00000 -0.00191 -0.00186 1.88257 A10 1.87594 0.00047 0.00000 0.00166 0.00147 1.87741 A11 2.09076 0.00007 0.00000 0.00041 0.00042 2.09119 A12 1.56369 -0.00068 0.00000 0.00068 0.00083 1.56453 A13 1.70293 0.00047 0.00000 -0.00165 -0.00177 1.70116 A14 1.86043 0.00125 0.00000 0.00351 0.00343 1.86386 A15 2.13288 -0.00104 0.00000 -0.00261 -0.00276 2.13012 A16 2.28987 -0.00021 0.00000 -0.00096 -0.00081 2.28906 A17 1.85863 0.00093 0.00000 0.00324 0.00320 1.86182 A18 2.13666 -0.00081 0.00000 -0.00227 -0.00242 2.13425 A19 2.28765 -0.00013 0.00000 -0.00093 -0.00074 2.28691 A20 1.19037 0.00046 0.00000 -0.01713 -0.01742 1.17295 A21 1.05845 0.00033 0.00000 0.01864 0.01826 1.07671 A22 1.65333 0.00010 0.00000 -0.00681 -0.00661 1.64671 A23 1.71694 0.00009 0.00000 0.00227 0.00232 1.71926 A24 1.72330 -0.00050 0.00000 -0.00307 -0.00338 1.71993 A25 2.09802 -0.00072 0.00000 -0.00258 -0.00259 2.09544 A26 2.07350 0.00096 0.00000 0.01044 0.01043 2.08394 A27 2.02938 -0.00011 0.00000 -0.00451 -0.00449 2.02489 A28 2.07773 -0.00083 0.00000 -0.00392 -0.00403 2.07370 A29 2.09441 0.00098 0.00000 0.00723 0.00721 2.10162 A30 2.08346 -0.00011 0.00000 0.00091 0.00086 2.08432 A31 2.07937 -0.00086 0.00000 -0.00220 -0.00225 2.07712 A32 2.08634 -0.00043 0.00000 -0.00307 -0.00310 2.08324 A33 2.08834 0.00130 0.00000 0.00860 0.00858 2.09692 A34 1.64118 -0.00018 0.00000 -0.00214 -0.00192 1.63926 A35 1.71603 0.00000 0.00000 -0.00073 -0.00066 1.71536 A36 1.72178 -0.00016 0.00000 -0.00029 -0.00068 1.72109 A37 2.09324 -0.00011 0.00000 0.00028 0.00028 2.09352 A38 2.09164 0.00034 0.00000 0.00083 0.00088 2.09252 A39 2.02234 -0.00009 0.00000 0.00020 0.00020 2.02254 A40 1.94185 0.00027 0.00000 0.00221 0.00204 1.94389 A41 1.84385 0.00018 0.00000 0.00478 0.00492 1.84877 A42 1.96354 0.00026 0.00000 0.00292 0.00271 1.96625 A43 1.85869 0.00004 0.00000 -0.00351 -0.00349 1.85521 A44 1.95401 -0.00073 0.00000 -0.00592 -0.00570 1.94831 A45 1.89473 0.00002 0.00000 -0.00027 -0.00030 1.89444 A46 2.15318 -0.00019 0.00000 0.00643 0.00581 2.15899 A47 1.96244 0.00034 0.00000 0.00250 0.00237 1.96482 A48 1.95147 -0.00017 0.00000 0.00047 0.00019 1.95166 A49 1.84989 0.00027 0.00000 0.00292 0.00302 1.85292 A50 1.93981 -0.00032 0.00000 0.00221 0.00242 1.94223 A51 1.89929 -0.00031 0.00000 -0.00585 -0.00584 1.89345 A52 1.85470 0.00021 0.00000 -0.00282 -0.00274 1.85196 A53 2.14477 -0.00008 0.00000 0.00229 0.00150 2.14627 D1 -0.09704 -0.00026 0.00000 -0.01215 -0.01209 -0.10913 D2 3.04860 -0.00002 0.00000 0.00067 0.00084 3.04944 D3 0.10980 0.00021 0.00000 0.01000 0.00993 0.11973 D4 -3.05323 0.00008 0.00000 0.01184 0.01166 -3.04157 D5 0.02250 0.00008 0.00000 -0.00888 -0.00886 0.01363 D6 2.68873 -0.00012 0.00000 -0.00975 -0.00961 2.67912 D7 -1.77369 0.00029 0.00000 -0.01171 -0.01175 -1.78545 D8 -2.64457 0.00015 0.00000 -0.00275 -0.00288 -2.64745 D9 0.02166 -0.00005 0.00000 -0.00363 -0.00363 0.01804 D10 1.84243 0.00036 0.00000 -0.00558 -0.00577 1.83666 D11 1.87717 -0.00015 0.00000 -0.02480 -0.02476 1.85241 D12 -1.73978 -0.00035 0.00000 -0.02568 -0.02551 -1.76529 D13 0.08099 0.00006 0.00000 -0.02763 -0.02765 0.05333 D14 -2.78394 -0.00026 0.00000 0.00012 0.00006 -2.78388 D15 0.38165 -0.00010 0.00000 -0.00192 -0.00186 0.37979 D16 -0.07991 -0.00017 0.00000 -0.00389 -0.00386 -0.08377 D17 3.08569 -0.00001 0.00000 -0.00594 -0.00578 3.07991 D18 1.83548 -0.00006 0.00000 0.00432 0.00420 1.83969 D19 -1.28211 0.00010 0.00000 0.00228 0.00229 -1.27982 D20 1.17839 -0.00023 0.00000 0.01796 0.01804 1.19643 D21 -0.93443 -0.00007 0.00000 0.01825 0.01827 -0.91616 D22 -2.99262 0.00006 0.00000 0.01829 0.01840 -2.97422 D23 -1.07829 -0.00047 0.00000 0.02113 0.02118 -1.05711 D24 3.09207 -0.00032 0.00000 0.02142 0.02142 3.11349 D25 1.03388 -0.00019 0.00000 0.02146 0.02155 1.05542 D26 -3.00935 -0.00038 0.00000 0.01505 0.01512 -2.99423 D27 1.16101 -0.00022 0.00000 0.01534 0.01536 1.17636 D28 -0.89718 -0.00009 0.00000 0.01538 0.01548 -0.88170 D29 0.04420 0.00021 0.00000 0.00974 0.00972 0.05392 D30 -3.10195 -0.00006 0.00000 -0.00468 -0.00484 -3.10679 D31 2.74779 0.00023 0.00000 0.00922 0.00931 2.75711 D32 -0.39835 -0.00004 0.00000 -0.00521 -0.00525 -0.40360 D33 -1.89671 -0.00028 0.00000 0.00912 0.00933 -1.88738 D34 1.24033 -0.00055 0.00000 -0.00531 -0.00523 1.23510 D35 0.93353 0.00124 0.00000 0.03172 0.03171 0.96524 D36 3.05407 0.00053 0.00000 0.02797 0.02801 3.08208 D37 -1.16298 0.00032 0.00000 0.02308 0.02307 -1.13991 D38 -1.30710 0.00071 0.00000 0.02985 0.02983 -1.27727 D39 0.81345 0.00000 0.00000 0.02611 0.02612 0.83957 D40 2.87958 -0.00021 0.00000 0.02122 0.02119 2.90076 D41 2.88136 0.00070 0.00000 0.02945 0.02940 2.91076 D42 -1.28128 0.00000 0.00000 0.02570 0.02569 -1.25559 D43 0.78485 -0.00022 0.00000 0.02081 0.02076 0.80560 D44 1.50834 -0.00004 0.00000 -0.02662 -0.02657 1.48177 D45 -1.62809 0.00026 0.00000 -0.01030 -0.01013 -1.63823 D46 -1.35926 -0.00003 0.00000 -0.02822 -0.02812 -1.38737 D47 1.75507 -0.00019 0.00000 -0.02583 -0.02588 1.72920 D48 0.77742 0.00030 0.00000 0.05640 0.05656 0.83398 D49 -1.08772 0.00016 0.00000 0.05792 0.05791 -1.02981 D50 -1.17265 0.00000 0.00000 -0.00505 -0.00481 -1.17746 D51 1.71727 0.00017 0.00000 0.01396 0.01418 1.73145 D52 -2.96244 -0.00001 0.00000 -0.00299 -0.00294 -2.96537 D53 -0.07251 0.00016 0.00000 0.01603 0.01605 -0.05646 D54 0.61938 -0.00032 0.00000 -0.01040 -0.01048 0.60890 D55 -2.77388 -0.00015 0.00000 0.00862 0.00851 -2.76537 D56 -1.10108 0.00037 0.00000 0.02520 0.02532 -1.07576 D57 -3.11123 0.00009 0.00000 0.02557 0.02566 -3.08558 D58 1.10755 -0.00019 0.00000 0.02135 0.02146 1.12901 D59 -2.85254 0.00031 0.00000 0.03228 0.03242 -2.82012 D60 1.42049 0.00002 0.00000 0.03265 0.03276 1.45325 D61 -0.64392 -0.00026 0.00000 0.02844 0.02857 -0.61535 D62 0.71228 0.00018 0.00000 0.02487 0.02490 0.73718 D63 -1.29787 -0.00011 0.00000 0.02524 0.02524 -1.27264 D64 2.92091 -0.00039 0.00000 0.02102 0.02104 2.94195 D65 0.02669 0.00001 0.00000 -0.00711 -0.00708 0.01961 D66 2.91053 0.00028 0.00000 0.00863 0.00856 2.91909 D67 -2.86483 -0.00031 0.00000 -0.02693 -0.02682 -2.89165 D68 0.01900 -0.00005 0.00000 -0.01120 -0.01118 0.00783 D69 1.17523 0.00003 0.00000 0.00286 0.00266 1.17789 D70 2.95556 -0.00010 0.00000 0.00076 0.00078 2.95634 D71 -0.61152 0.00026 0.00000 0.00433 0.00445 -0.60707 D72 -1.70831 0.00003 0.00000 -0.01114 -0.01134 -1.71965 D73 0.07203 -0.00011 0.00000 -0.01324 -0.01322 0.05881 D74 2.78813 0.00026 0.00000 -0.00968 -0.00956 2.77858 D75 -1.22897 0.00021 0.00000 0.02048 0.02039 -1.20858 D76 0.96745 -0.00008 0.00000 0.02579 0.02569 0.99314 D77 2.98112 0.00023 0.00000 0.02437 0.02427 3.00539 D78 0.51193 -0.00001 0.00000 0.01798 0.01793 0.52986 D79 2.70836 -0.00031 0.00000 0.02330 0.02323 2.73158 D80 -1.56116 0.00001 0.00000 0.02187 0.02181 -1.53935 D81 -3.03850 0.00033 0.00000 0.02142 0.02146 -3.01704 D82 -0.84208 0.00003 0.00000 0.02673 0.02676 -0.81532 D83 1.17159 0.00035 0.00000 0.02531 0.02534 1.19693 D84 0.53985 -0.00007 0.00000 -0.05204 -0.05205 0.48780 D85 2.54080 0.00030 0.00000 -0.04723 -0.04717 2.49364 D86 -1.67400 -0.00005 0.00000 -0.05303 -0.05280 -1.72680 D87 0.09025 -0.00019 0.00000 -0.03256 -0.03255 0.05770 D88 -2.11248 0.00002 0.00000 -0.03690 -0.03661 -2.14909 D89 2.13415 0.00014 0.00000 -0.03121 -0.03115 2.10300 D90 2.29233 -0.00022 0.00000 -0.03202 -0.03224 2.26009 D91 0.08961 0.00000 0.00000 -0.03636 -0.03630 0.05331 D92 -1.94695 0.00012 0.00000 -0.03066 -0.03084 -1.97779 D93 -1.94397 -0.00058 0.00000 -0.03997 -0.04000 -1.98397 D94 2.13648 -0.00036 0.00000 -0.04430 -0.04406 2.09242 D95 0.09993 -0.00025 0.00000 -0.03861 -0.03860 0.06133 D96 -0.24234 -0.00051 0.00000 -0.05940 -0.05942 -0.30176 D97 1.96645 -0.00044 0.00000 -0.05398 -0.05420 1.91225 D98 -2.25306 -0.00086 0.00000 -0.06149 -0.06153 -2.31459 Item Value Threshold Converged? Maximum Force 0.007273 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.078103 0.001800 NO RMS Displacement 0.020704 0.001200 NO Predicted change in Energy=-3.559354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.928826 0.107567 0.422467 2 6 0 0.293608 0.707475 -1.091605 3 1 0 -0.056029 1.319514 -1.887925 4 6 0 0.352777 -0.663813 -1.082164 5 1 0 0.068756 -1.315047 -1.873418 6 6 0 1.430549 -1.065929 -0.147686 7 6 0 1.346483 1.220375 -0.184425 8 8 0 1.851708 -2.140364 0.147465 9 8 0 1.688713 2.333446 0.065915 10 6 0 -1.400531 -1.416888 0.147870 11 6 0 -2.342713 -0.750760 -0.595182 12 6 0 -2.371593 0.646827 -0.550709 13 6 0 -1.442059 1.308935 0.216230 14 1 0 -1.251772 -2.471073 0.007663 15 1 0 -2.899113 -1.265755 -1.354997 16 1 0 -2.955908 1.184412 -1.273035 17 1 0 -1.337816 2.374602 0.131287 18 6 0 -0.984900 -0.859048 1.498474 19 1 0 -0.043248 -1.274612 1.822802 20 1 0 -1.730658 -1.205947 2.206172 21 6 0 -0.964426 0.697402 1.523908 22 1 0 0.005800 1.071563 1.810760 23 1 0 -1.656006 1.038037 2.286932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.307865 0.000000 3 H 3.278167 1.063467 0.000000 4 C 2.311466 1.372596 2.179440 0.000000 5 H 3.279448 2.179996 2.637554 1.063417 0.000000 6 C 1.396584 2.308372 3.305856 1.482073 2.212395 7 C 1.394914 1.481414 2.208796 2.311612 3.303581 8 O 2.266003 3.474645 4.444438 2.437004 2.818517 9 O 2.267007 2.435149 2.808856 3.476546 4.438104 10 C 3.672055 2.986523 3.666066 2.270285 2.500956 11 C 4.474190 3.053371 3.344569 2.740507 2.787022 12 C 4.442013 2.720210 2.757261 3.069594 3.399089 13 C 3.584506 2.254934 2.519655 2.966310 3.678922 14 H 4.115538 3.701319 4.403591 2.651131 2.572676 15 H 5.324884 3.762510 3.879530 3.318367 3.013211 16 H 5.281567 3.289337 2.967430 3.794702 3.969426 17 H 3.986877 2.633690 2.614079 3.682735 4.428408 18 C 3.252988 3.285891 4.132387 2.913277 3.561991 19 H 2.785755 3.540608 4.527598 2.994785 3.698138 20 H 4.277703 4.316731 5.093521 3.930364 4.460140 21 C 3.151505 2.902354 3.585082 3.221729 4.081573 22 H 2.560210 2.939238 3.707503 3.391302 4.390107 23 H 4.146447 3.914687 4.479798 4.275781 5.081370 6 7 8 9 10 6 C 0.000000 7 C 2.288145 0.000000 8 O 1.191176 3.414670 0.000000 9 O 3.415849 1.191099 4.477521 0.000000 10 C 2.868020 3.822520 3.331738 4.859542 0.000000 11 C 3.812753 4.202887 4.480590 5.118767 1.372428 12 C 4.189540 3.779842 5.108048 4.439706 2.385349 13 C 3.744902 2.818569 4.769832 3.297568 2.726996 14 H 3.032064 4.518254 3.124180 5.633228 1.073822 15 H 4.499278 5.057289 5.058917 6.001782 2.127722 16 H 5.056822 4.438122 6.015407 4.968458 3.347376 17 H 4.424808 2.938941 5.527952 3.027515 3.792045 18 C 2.930364 3.548449 3.393131 4.403685 1.519232 19 H 2.469503 3.490741 2.673413 4.370860 2.160522 20 H 3.943789 4.590292 4.236125 5.366572 2.095253 21 C 3.411666 2.920993 4.228253 3.441152 2.560057 22 H 3.230215 2.408390 4.060838 2.732953 3.306865 23 H 4.458795 3.893044 5.194575 4.218785 3.266115 11 12 13 14 15 11 C 0.000000 12 C 1.398593 0.000000 13 C 2.389960 1.374996 0.000000 14 H 2.124394 3.359625 3.790537 0.000000 15 H 1.073369 2.140824 3.349745 2.454255 0.000000 16 H 2.140183 1.073395 2.127241 4.231647 2.452195 17 H 3.362360 2.125799 1.074118 4.848016 4.230708 18 C 2.497754 2.896502 2.559939 2.211869 3.460047 19 H 3.377662 3.840139 3.348501 2.487324 4.272523 20 H 2.903341 3.382892 3.219904 2.581340 3.748439 21 C 2.913312 2.507332 1.520568 3.524316 3.985611 22 H 3.824255 3.377711 2.166833 4.169282 4.891175 23 H 3.460916 2.952510 2.099277 4.203846 4.485134 16 17 18 19 20 16 H 0.000000 17 H 2.450897 0.000000 18 C 3.967601 3.528490 0.000000 19 H 4.910661 4.225387 1.079162 0.000000 20 H 4.395444 4.156898 1.085049 1.731773 0.000000 21 C 3.467862 2.211744 1.556792 2.196986 2.162252 22 H 4.277176 2.514726 2.192319 2.346718 2.891139 23 H 3.792695 2.556258 2.161245 2.857402 2.246677 21 22 23 21 C 0.000000 22 H 1.078711 0.000000 23 H 1.084675 1.729006 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.974718 0.058535 0.389633 2 6 0 -0.408584 -0.699455 -1.126586 3 1 0 -0.115939 -1.355476 -1.910778 4 6 0 -0.365151 0.672225 -1.151649 5 1 0 -0.043617 1.280579 -1.962438 6 6 0 -1.397711 1.176943 -0.215904 7 6 0 -1.484940 -1.109443 -0.194945 8 8 0 -1.733673 2.286880 0.056252 9 8 0 -1.905987 -2.187214 0.087625 10 6 0 1.455256 1.322038 0.039172 11 6 0 2.335400 0.569024 -0.696950 12 6 0 2.260501 -0.825270 -0.616984 13 6 0 1.294182 -1.396709 0.176929 14 1 0 1.383757 2.380613 -0.126358 15 1 0 2.918774 1.021938 -1.475837 16 1 0 2.793666 -1.422820 -1.331720 17 1 0 1.109629 -2.453348 0.120495 18 6 0 1.016709 0.830482 1.408156 19 1 0 0.112971 1.323315 1.732136 20 1 0 1.795383 1.137940 2.098422 21 6 0 0.880500 -0.718954 1.473710 22 1 0 -0.111136 -1.012171 1.780793 23 1 0 1.554573 -1.091459 2.237508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2027474 0.8970789 0.6846200 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5744427284 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.005718 -0.000009 -0.004981 Ang= -0.87 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603462011 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000559055 -0.000107543 -0.000509300 2 6 -0.000128208 0.000984841 0.000060204 3 1 -0.000258398 0.000064759 0.000177680 4 6 0.000029849 -0.000998365 0.000148613 5 1 -0.000007464 -0.000145850 0.000265246 6 6 -0.000100578 -0.000405115 0.000552640 7 6 -0.000070637 0.000403865 0.000316625 8 8 -0.000118302 -0.000188317 -0.000112044 9 8 0.000152898 0.000098248 -0.000079138 10 6 -0.000933758 0.001132985 -0.001455504 11 6 0.001285929 0.000767953 0.002512294 12 6 0.002004953 0.000165416 0.002436767 13 6 -0.001657419 -0.001733008 -0.002286727 14 1 0.000008040 -0.000041516 -0.000163044 15 1 0.000657795 -0.000062610 0.000005285 16 1 0.000629182 0.000201938 0.000044774 17 1 -0.000039618 -0.000055569 -0.000048859 18 6 -0.000457818 -0.000691054 -0.000429429 19 1 0.000416218 -0.000287903 -0.000570722 20 1 0.000054125 -0.000158298 -0.000097320 21 6 -0.000325846 0.000322523 0.000023310 22 1 -0.000296169 0.000600112 -0.000501226 23 1 -0.000285719 0.000132507 -0.000290125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002512294 RMS 0.000770140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003794277 RMS 0.000435555 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 18 19 21 22 24 25 26 30 31 34 35 40 41 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 --- -0.07168 -0.00273 0.00313 0.00477 0.01402 Eigenvalues --- 0.01707 0.01911 0.01922 0.02155 0.02294 Eigenvalues --- 0.02571 0.02965 0.03042 0.03220 0.03437 Eigenvalues --- 0.03624 0.03792 0.04771 0.04882 0.05216 Eigenvalues --- 0.05477 0.06476 0.06873 0.07024 0.07162 Eigenvalues --- 0.07390 0.07999 0.08586 0.09445 0.09665 Eigenvalues --- 0.10740 0.10893 0.11869 0.14573 0.15469 Eigenvalues --- 0.15972 0.18356 0.19100 0.19286 0.19574 Eigenvalues --- 0.23440 0.23733 0.25790 0.27835 0.29414 Eigenvalues --- 0.30894 0.32854 0.34198 0.35821 0.35831 Eigenvalues --- 0.35876 0.35890 0.36006 0.36038 0.37004 Eigenvalues --- 0.37078 0.38181 0.41790 0.42628 0.54948 Eigenvalues --- 0.56929 1.00750 1.029511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.53943 0.51000 0.20210 0.16969 -0.15372 D71 D78 D80 D6 D8 1 0.15304 -0.13347 -0.13095 0.12720 -0.12672 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05224 0.01279 -0.00022 -0.07168 2 R2 0.05130 0.00833 0.00044 -0.00273 3 R3 0.00376 -0.00449 -0.00041 0.00313 4 R4 0.02748 -0.10553 0.00003 0.00477 5 R5 0.00549 -0.00647 -0.00024 0.01402 6 R6 -0.35232 0.51000 0.00012 0.01707 7 R7 0.00377 -0.00577 0.00036 0.01911 8 R8 0.00507 -0.00317 0.00006 0.01922 9 R9 -0.38715 0.53943 -0.00021 0.02155 10 R10 0.00339 -0.00188 0.00016 0.02294 11 R11 0.00794 -0.00321 -0.00014 0.02571 12 R12 0.29564 0.04476 0.00007 0.02965 13 R13 0.24940 0.03719 0.00021 0.03042 14 R14 0.04711 -0.08682 0.00017 0.03220 15 R15 0.00128 -0.00204 0.00017 0.03437 16 R16 0.00559 -0.00487 -0.00010 0.03624 17 R17 -0.23258 0.20210 0.00006 0.03792 18 R18 -0.00045 0.00309 -0.00020 0.04771 19 R19 0.04728 -0.10355 0.00024 0.04882 20 R20 -0.00046 0.00385 0.00003 0.05216 21 R21 0.00122 -0.00385 -0.00006 0.05477 22 R22 0.00991 0.00430 -0.00005 0.06476 23 R23 -0.00096 -0.00057 -0.00020 0.06873 24 R24 -0.00078 0.00238 0.00008 0.07024 25 R25 -0.17176 0.03738 0.00028 0.07162 26 R26 -0.00375 0.00210 0.00008 0.07390 27 R27 -0.00070 0.00245 0.00007 0.07999 28 A1 0.03685 -0.02608 -0.00002 0.08586 29 A2 0.02631 0.04366 -0.00017 0.09445 30 A3 -0.10584 -0.00339 -0.00041 0.09665 31 A4 -0.00145 -0.08700 -0.00056 0.10740 32 A5 0.02203 0.01861 0.00041 0.10893 33 A6 0.04199 -0.00750 0.00007 0.11869 34 A7 0.07374 -0.02602 0.00009 0.14573 35 A8 0.02332 0.03695 -0.00002 0.15469 36 A9 0.01922 0.01383 -0.00078 0.15972 37 A10 0.00775 -0.00189 0.00057 0.18356 38 A11 -0.09936 0.00727 -0.00088 0.19100 39 A12 0.02201 -0.08342 0.00027 0.19286 40 A13 0.08374 -0.03364 -0.00043 0.19574 41 A14 -0.04706 -0.00083 0.00086 0.23440 42 A15 0.04614 -0.01252 0.00041 0.23733 43 A16 -0.00031 0.01319 -0.00118 0.25790 44 A17 -0.04947 -0.00076 -0.00021 0.27835 45 A18 0.04838 -0.00884 0.00011 0.29414 46 A19 -0.00034 0.00945 0.00047 0.30894 47 A20 -0.08427 0.04385 -0.00015 0.32854 48 A21 -0.04934 0.03034 -0.00041 0.34198 49 A22 0.02761 -0.05282 0.00016 0.35821 50 A23 0.02834 -0.00393 0.00004 0.35831 51 A24 0.02691 -0.06982 0.00028 0.35876 52 A25 0.04872 0.01500 0.00015 0.35890 53 A26 -0.11737 0.03392 0.00002 0.36006 54 A27 0.03323 0.00438 0.00027 0.36038 55 A28 0.04259 0.00764 0.00098 0.37004 56 A29 -0.01584 0.00114 -0.00008 0.37078 57 A30 -0.02307 -0.01444 -0.00502 0.38181 58 A31 0.04302 0.01878 0.00019 0.41790 59 A32 -0.02277 -0.01664 0.00005 0.42628 60 A33 -0.01618 -0.00524 0.00087 0.54948 61 A34 0.01305 -0.04783 0.00017 0.56929 62 A35 0.05782 -0.01921 0.00024 1.00750 63 A36 0.01536 -0.07091 0.00017 1.02951 64 A37 0.05096 0.00620 0.000001000.00000 65 A38 -0.12240 0.03549 0.000001000.00000 66 A39 0.03584 0.01468 0.000001000.00000 67 A40 0.00254 -0.00480 0.000001000.00000 68 A41 0.00078 -0.02539 0.000001000.00000 69 A42 0.03014 0.02693 0.000001000.00000 70 A43 0.00309 0.00274 0.000001000.00000 71 A44 -0.03797 -0.00248 0.000001000.00000 72 A45 0.00211 0.00042 0.000001000.00000 73 A46 -0.06537 0.05823 0.000001000.00000 74 A47 0.03545 0.02296 0.000001000.00000 75 A48 0.00252 -0.00591 0.000001000.00000 76 A49 -0.00239 -0.01143 0.000001000.00000 77 A50 -0.04266 0.00204 0.000001000.00000 78 A51 0.00166 -0.00663 0.000001000.00000 79 A52 0.00579 -0.00350 0.000001000.00000 80 A53 -0.08078 0.06682 0.000001000.00000 81 D1 -0.14102 0.03787 0.000001000.00000 82 D2 -0.07395 0.04632 0.000001000.00000 83 D3 0.13948 -0.03752 0.000001000.00000 84 D4 0.07172 -0.04423 0.000001000.00000 85 D5 -0.00392 -0.00084 0.000001000.00000 86 D6 -0.15690 0.12720 0.000001000.00000 87 D7 -0.05147 0.09415 0.000001000.00000 88 D8 0.15173 -0.12672 0.000001000.00000 89 D9 -0.00124 0.00132 0.000001000.00000 90 D10 0.10419 -0.03173 0.000001000.00000 91 D11 0.04365 -0.10174 0.000001000.00000 92 D12 -0.10932 0.02630 0.000001000.00000 93 D13 -0.00389 -0.00675 0.000001000.00000 94 D14 0.02243 -0.11048 0.000001000.00000 95 D15 0.09769 -0.10266 0.000001000.00000 96 D16 -0.08116 0.01979 0.000001000.00000 97 D17 -0.00590 0.02762 0.000001000.00000 98 D18 -0.00252 0.00591 0.000001000.00000 99 D19 0.07273 0.01374 0.000001000.00000 100 D20 0.10926 0.00194 0.000001000.00000 101 D21 0.04461 0.00892 0.000001000.00000 102 D22 -0.01082 0.01579 0.000001000.00000 103 D23 0.06924 -0.00662 0.000001000.00000 104 D24 0.00459 0.00035 0.000001000.00000 105 D25 -0.05084 0.00722 0.000001000.00000 106 D26 0.00888 -0.01523 0.000001000.00000 107 D27 -0.05577 -0.00826 0.000001000.00000 108 D28 -0.11120 -0.00139 0.000001000.00000 109 D29 0.08438 -0.02207 0.000001000.00000 110 D30 0.00943 -0.03196 0.000001000.00000 111 D31 -0.01990 0.10522 0.000001000.00000 112 D32 -0.09485 0.09533 0.000001000.00000 113 D33 0.03765 -0.01036 0.000001000.00000 114 D34 -0.03730 -0.02025 0.000001000.00000 115 D35 -0.05383 0.00946 0.000001000.00000 116 D36 0.00741 0.01247 0.000001000.00000 117 D37 0.05583 -0.00139 0.000001000.00000 118 D38 -0.08962 0.00345 0.000001000.00000 119 D39 -0.02838 0.00646 0.000001000.00000 120 D40 0.02004 -0.00740 0.000001000.00000 121 D41 0.00183 0.01074 0.000001000.00000 122 D42 0.06307 0.01375 0.000001000.00000 123 D43 0.11149 -0.00011 0.000001000.00000 124 D44 -0.03862 0.00054 0.000001000.00000 125 D45 0.04697 0.01155 0.000001000.00000 126 D46 0.01202 -0.00017 0.000001000.00000 127 D47 -0.07440 -0.00890 0.000001000.00000 128 D48 0.08407 0.00794 0.000001000.00000 129 D49 -0.03974 -0.04187 0.000001000.00000 130 D50 0.04258 -0.01836 0.000001000.00000 131 D51 0.05752 -0.04783 0.000001000.00000 132 D52 -0.01752 0.01536 0.000001000.00000 133 D53 -0.00258 -0.01411 0.000001000.00000 134 D54 0.06670 -0.12424 0.000001000.00000 135 D55 0.08164 -0.15372 0.000001000.00000 136 D56 -0.00688 0.00972 0.000001000.00000 137 D57 -0.01224 0.02325 0.000001000.00000 138 D58 -0.03192 0.02387 0.000001000.00000 139 D59 -0.02593 0.10504 0.000001000.00000 140 D60 -0.03129 0.11856 0.000001000.00000 141 D61 -0.05097 0.11919 0.000001000.00000 142 D62 0.04928 -0.03128 0.000001000.00000 143 D63 0.04392 -0.01775 0.000001000.00000 144 D64 0.02424 -0.01713 0.000001000.00000 145 D65 -0.00085 -0.01591 0.000001000.00000 146 D66 0.01557 -0.03086 0.000001000.00000 147 D67 -0.01651 0.01119 0.000001000.00000 148 D68 -0.00009 -0.00376 0.000001000.00000 149 D69 -0.06764 0.04817 0.000001000.00000 150 D70 0.01764 -0.00198 0.000001000.00000 151 D71 -0.06958 0.15304 0.000001000.00000 152 D72 -0.08334 0.06481 0.000001000.00000 153 D73 0.00193 0.01467 0.000001000.00000 154 D74 -0.08528 0.16969 0.000001000.00000 155 D75 0.06818 -0.04275 0.000001000.00000 156 D76 0.04114 -0.02642 0.000001000.00000 157 D77 0.04794 -0.04023 0.000001000.00000 158 D78 0.06222 -0.13347 0.000001000.00000 159 D79 0.03519 -0.11714 0.000001000.00000 160 D80 0.04199 -0.13095 0.000001000.00000 161 D81 -0.01603 0.01322 0.000001000.00000 162 D82 -0.04307 0.02955 0.000001000.00000 163 D83 -0.03626 0.01574 0.000001000.00000 164 D84 -0.09739 0.07020 0.000001000.00000 165 D85 -0.09343 0.03922 0.000001000.00000 166 D86 -0.10968 0.04004 0.000001000.00000 167 D87 -0.00612 0.00541 0.000001000.00000 168 D88 -0.00324 -0.00647 0.000001000.00000 169 D89 0.01289 0.00060 0.000001000.00000 170 D90 -0.00934 0.01841 0.000001000.00000 171 D91 -0.00646 0.00653 0.000001000.00000 172 D92 0.00967 0.01361 0.000001000.00000 173 D93 -0.02617 0.02059 0.000001000.00000 174 D94 -0.02329 0.00871 0.000001000.00000 175 D95 -0.00716 0.01578 0.000001000.00000 176 D96 0.03489 -0.03832 0.000001000.00000 177 D97 0.05037 -0.01073 0.000001000.00000 178 D98 0.03309 -0.01966 0.000001000.00000 RFO step: Lambda0=6.991252384D-07 Lambda=-2.80480434D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.05810928 RMS(Int)= 0.00348900 Iteration 2 RMS(Cart)= 0.00300590 RMS(Int)= 0.00133038 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00133035 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00133035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63916 0.00021 0.00000 0.00066 0.00154 2.64070 R2 2.63600 0.00034 0.00000 0.00435 0.00582 2.64182 R3 2.00966 -0.00001 0.00000 -0.00008 -0.00008 2.00958 R4 2.59383 0.00065 0.00000 -0.00041 -0.00150 2.59233 R5 2.79947 -0.00020 0.00000 -0.00277 -0.00230 2.79717 R6 4.26121 -0.00060 0.00000 0.04253 0.04133 4.30254 R7 2.00957 -0.00011 0.00000 -0.00067 -0.00067 2.00890 R8 2.80071 -0.00028 0.00000 -0.00108 -0.00087 2.79984 R9 4.29022 -0.00079 0.00000 -0.02303 -0.02466 4.26556 R10 2.25100 0.00015 0.00000 0.00001 0.00237 2.25336 R11 2.25085 0.00020 0.00000 0.00025 0.00113 2.25198 R12 5.05202 -0.00023 0.00000 0.24989 0.24940 5.30142 R13 5.16453 -0.00007 0.00000 -0.01223 -0.01105 5.15348 R14 2.59351 -0.00260 0.00000 -0.02066 -0.01999 2.57352 R15 2.02923 0.00006 0.00000 0.00076 0.00076 2.02999 R16 2.87093 -0.00111 0.00000 -0.00711 -0.00728 2.86366 R17 2.64296 -0.00073 0.00000 -0.00093 0.00028 2.64323 R18 2.02837 -0.00031 0.00000 -0.00200 -0.00200 2.02637 R19 2.59837 -0.00379 0.00000 -0.03725 -0.03673 2.56163 R20 2.02842 -0.00027 0.00000 -0.00177 -0.00177 2.02665 R21 2.02979 -0.00006 0.00000 -0.00065 -0.00065 2.02914 R22 2.87346 -0.00089 0.00000 -0.01142 -0.01256 2.86089 R23 2.03932 0.00019 0.00000 -0.00004 -0.00108 2.03824 R24 2.05044 -0.00005 0.00000 -0.00056 -0.00056 2.04988 R25 2.94191 0.00061 0.00000 0.01400 0.01244 2.95435 R26 2.03847 -0.00013 0.00000 0.00092 0.00109 2.03955 R27 2.04974 0.00002 0.00000 0.00065 0.00065 2.05039 A1 1.92172 0.00069 0.00000 0.00253 0.00272 1.92443 A2 2.20717 -0.00008 0.00000 -0.00037 -0.00053 2.20664 A3 2.08628 0.00006 0.00000 0.00117 0.00189 2.08817 A4 1.59852 -0.00003 0.00000 -0.03016 -0.02922 1.56930 A5 1.88709 0.00009 0.00000 -0.00230 -0.00226 1.88483 A6 1.87095 -0.00016 0.00000 0.00366 0.00232 1.87327 A7 1.67050 0.00008 0.00000 0.03587 0.03470 1.70520 A8 2.20829 -0.00015 0.00000 -0.00679 -0.00698 2.20131 A9 1.88257 0.00028 0.00000 0.00612 0.00709 1.88966 A10 1.87741 -0.00022 0.00000 -0.00084 -0.00274 1.87467 A11 2.09119 -0.00005 0.00000 -0.00183 -0.00207 2.08911 A12 1.56453 0.00011 0.00000 0.02914 0.03079 1.59532 A13 1.70116 -0.00009 0.00000 -0.02819 -0.02934 1.67182 A14 1.86386 -0.00055 0.00000 -0.00827 -0.00968 1.85418 A15 2.13012 0.00056 0.00000 0.00913 0.01156 2.14167 A16 2.28906 -0.00001 0.00000 -0.00037 -0.00176 2.28729 A17 1.86182 -0.00050 0.00000 -0.00284 -0.00367 1.85815 A18 2.13425 0.00046 0.00000 0.00252 0.00284 2.13709 A19 2.28691 0.00005 0.00000 0.00088 0.00102 2.28793 A20 1.17295 -0.00006 0.00000 -0.09721 -0.09893 1.07402 A21 1.07671 -0.00005 0.00000 0.04223 0.03986 1.11657 A22 1.64671 -0.00018 0.00000 -0.01338 -0.01166 1.63506 A23 1.71926 -0.00023 0.00000 0.00041 0.00025 1.71951 A24 1.71993 0.00042 0.00000 0.02151 0.01915 1.73908 A25 2.09544 0.00041 0.00000 0.00476 0.00485 2.10028 A26 2.08394 -0.00047 0.00000 -0.00538 -0.00565 2.07829 A27 2.02489 0.00006 0.00000 -0.00271 -0.00224 2.02265 A28 2.07370 0.00062 0.00000 0.00706 0.00651 2.08022 A29 2.10162 -0.00068 0.00000 -0.01114 -0.01096 2.09067 A30 2.08432 0.00001 0.00000 0.00106 0.00116 2.08548 A31 2.07712 0.00048 0.00000 0.00616 0.00552 2.08264 A32 2.08324 0.00019 0.00000 0.00223 0.00233 2.08557 A33 2.09692 -0.00070 0.00000 -0.00952 -0.00913 2.08779 A34 1.63926 -0.00003 0.00000 0.00150 0.00275 1.64200 A35 1.71536 -0.00014 0.00000 0.00594 0.00638 1.72175 A36 1.72109 0.00026 0.00000 -0.00280 -0.00515 1.71595 A37 2.09352 0.00020 0.00000 -0.00137 -0.00110 2.09242 A38 2.09252 -0.00026 0.00000 -0.00632 -0.00623 2.08628 A39 2.02254 0.00002 0.00000 0.00570 0.00558 2.02812 A40 1.94389 -0.00018 0.00000 0.00656 0.00796 1.95185 A41 1.84877 0.00008 0.00000 -0.00523 -0.00587 1.84290 A42 1.96625 -0.00035 0.00000 0.00091 0.00076 1.96701 A43 1.85521 -0.00001 0.00000 -0.00127 0.00028 1.85549 A44 1.94831 0.00044 0.00000 -0.00469 -0.00801 1.94030 A45 1.89444 0.00002 0.00000 0.00351 0.00499 1.89943 A46 2.15899 0.00002 0.00000 -0.03584 -0.03983 2.11916 A47 1.96482 -0.00009 0.00000 -0.00169 -0.00185 1.96297 A48 1.95166 -0.00023 0.00000 -0.00546 -0.00580 1.94586 A49 1.85292 -0.00012 0.00000 -0.00382 -0.00404 1.84888 A50 1.94223 0.00024 0.00000 0.00908 0.00767 1.94990 A51 1.89345 0.00011 0.00000 0.00180 0.00278 1.89622 A52 1.85196 0.00010 0.00000 -0.00025 0.00106 1.85302 A53 2.14627 0.00026 0.00000 0.03013 0.02452 2.17079 D1 -0.10913 0.00003 0.00000 -0.04581 -0.04502 -0.15416 D2 3.04944 -0.00001 0.00000 -0.07249 -0.07086 2.97858 D3 0.11973 0.00000 0.00000 0.03300 0.03229 0.15202 D4 -3.04157 0.00001 0.00000 0.05933 0.05764 -2.98393 D5 0.01363 0.00002 0.00000 -0.01969 -0.01963 -0.00600 D6 2.67912 0.00020 0.00000 -0.02504 -0.02379 2.65533 D7 -1.78545 0.00013 0.00000 -0.05466 -0.05509 -1.84054 D8 -2.64745 -0.00014 0.00000 -0.01667 -0.01814 -2.66559 D9 0.01804 0.00004 0.00000 -0.02202 -0.02230 -0.00426 D10 1.83666 -0.00004 0.00000 -0.05164 -0.05360 1.78305 D11 1.85241 -0.00020 0.00000 -0.05747 -0.05720 1.79521 D12 -1.76529 -0.00002 0.00000 -0.06282 -0.06136 -1.82664 D13 0.05333 -0.00010 0.00000 -0.09244 -0.09266 -0.03933 D14 -2.78388 -0.00009 0.00000 -0.00208 -0.00258 -2.78647 D15 0.37979 -0.00011 0.00000 -0.03161 -0.03099 0.34881 D16 -0.08377 0.00002 0.00000 -0.00526 -0.00463 -0.08840 D17 3.07991 -0.00001 0.00000 -0.03479 -0.03304 3.04687 D18 1.83969 -0.00011 0.00000 0.01199 0.01095 1.85064 D19 -1.27982 -0.00013 0.00000 -0.01754 -0.01746 -1.29728 D20 1.19643 0.00021 0.00000 0.07216 0.07283 1.26926 D21 -0.91616 0.00003 0.00000 0.07225 0.07227 -0.84389 D22 -2.97422 -0.00002 0.00000 0.06553 0.06615 -2.90807 D23 -1.05711 0.00036 0.00000 0.08422 0.08474 -0.97236 D24 3.11349 0.00019 0.00000 0.08431 0.08419 -3.08551 D25 1.05542 0.00013 0.00000 0.07759 0.07807 1.13349 D26 -2.99423 0.00027 0.00000 0.07259 0.07343 -2.92080 D27 1.17636 0.00010 0.00000 0.07268 0.07287 1.24924 D28 -0.88170 0.00005 0.00000 0.06595 0.06675 -0.81495 D29 0.05392 -0.00006 0.00000 0.04173 0.04142 0.09534 D30 -3.10679 -0.00001 0.00000 0.07188 0.07041 -3.03638 D31 2.75711 0.00006 0.00000 0.03500 0.03577 2.79288 D32 -0.40360 0.00011 0.00000 0.06515 0.06477 -0.33884 D33 -1.88738 0.00013 0.00000 0.05219 0.05416 -1.83322 D34 1.23510 0.00018 0.00000 0.08235 0.08315 1.31825 D35 0.96524 -0.00063 0.00000 0.07620 0.07600 1.04124 D36 3.08208 -0.00029 0.00000 0.07819 0.07847 -3.12263 D37 -1.13991 -0.00019 0.00000 0.08084 0.08109 -1.05882 D38 -1.27727 -0.00047 0.00000 0.07207 0.07162 -1.20565 D39 0.83957 -0.00013 0.00000 0.07407 0.07410 0.91367 D40 2.90076 -0.00002 0.00000 0.07672 0.07671 2.97748 D41 2.91076 -0.00042 0.00000 0.07155 0.07170 2.98246 D42 -1.25559 -0.00008 0.00000 0.07355 0.07417 -1.18141 D43 0.80560 0.00003 0.00000 0.07619 0.07679 0.88240 D44 1.48177 0.00005 0.00000 -0.06850 -0.06944 1.41233 D45 -1.63823 0.00001 0.00000 -0.10239 -0.10231 -1.74053 D46 -1.38737 -0.00024 0.00000 -0.07837 -0.07845 -1.46582 D47 1.72920 -0.00022 0.00000 -0.04497 -0.04624 1.68296 D48 0.83398 -0.00007 0.00000 0.13410 0.13171 0.96569 D49 -1.02981 0.00028 0.00000 0.15052 0.15087 -0.87894 D50 -1.17746 -0.00010 0.00000 -0.00934 -0.00764 -1.18510 D51 1.73145 -0.00035 0.00000 -0.02384 -0.02288 1.70858 D52 -2.96537 0.00019 0.00000 -0.00264 -0.00178 -2.96715 D53 -0.05646 -0.00006 0.00000 -0.01715 -0.01701 -0.07347 D54 0.60890 0.00019 0.00000 0.00671 0.00663 0.61553 D55 -2.76537 -0.00007 0.00000 -0.00779 -0.00861 -2.77398 D56 -1.07576 0.00003 0.00000 0.03622 0.03984 -1.03592 D57 -3.08558 0.00008 0.00000 0.03741 0.03889 -3.04669 D58 1.12901 0.00020 0.00000 0.03593 0.03610 1.16511 D59 -2.82012 0.00010 0.00000 0.04042 0.04359 -2.77653 D60 1.45325 0.00016 0.00000 0.04160 0.04264 1.49589 D61 -0.61535 0.00028 0.00000 0.04013 0.03986 -0.57549 D62 0.73718 0.00001 0.00000 0.04755 0.04986 0.78704 D63 -1.27264 0.00006 0.00000 0.04874 0.04891 -1.22373 D64 2.94195 0.00018 0.00000 0.04726 0.04613 2.98807 D65 0.01961 -0.00007 0.00000 -0.02679 -0.02716 -0.00756 D66 2.91909 -0.00032 0.00000 -0.03334 -0.03428 2.88480 D67 -2.89165 0.00028 0.00000 -0.01077 -0.01033 -2.90198 D68 0.00783 0.00003 0.00000 -0.01732 -0.01745 -0.00962 D69 1.17789 0.00014 0.00000 -0.00221 -0.00423 1.17366 D70 2.95634 0.00000 0.00000 0.00538 0.00468 2.96103 D71 -0.60707 -0.00010 0.00000 0.00140 0.00135 -0.60572 D72 -1.71965 0.00027 0.00000 0.00271 0.00127 -1.71837 D73 0.05881 0.00012 0.00000 0.01030 0.01019 0.06899 D74 2.77858 0.00003 0.00000 0.00632 0.00685 2.78543 D75 -1.20858 -0.00004 0.00000 0.04105 0.04120 -1.16738 D76 0.99314 0.00003 0.00000 0.04752 0.04537 1.03851 D77 3.00539 -0.00005 0.00000 0.04222 0.04139 3.04678 D78 0.52986 0.00002 0.00000 0.03953 0.03979 0.56965 D79 2.73158 0.00009 0.00000 0.04599 0.04395 2.77553 D80 -1.53935 0.00001 0.00000 0.04069 0.03997 -1.49938 D81 -3.01704 -0.00003 0.00000 0.03420 0.03514 -2.98190 D82 -0.81532 0.00004 0.00000 0.04066 0.03930 -0.77602 D83 1.19693 -0.00003 0.00000 0.03536 0.03532 1.23225 D84 0.48780 -0.00014 0.00000 -0.12678 -0.12383 0.36398 D85 2.49364 -0.00014 0.00000 -0.13040 -0.12661 2.36702 D86 -1.72680 0.00012 0.00000 -0.12948 -0.12478 -1.85158 D87 0.05770 -0.00005 0.00000 -0.05409 -0.05421 0.00348 D88 -2.14909 0.00014 0.00000 -0.05274 -0.05113 -2.20022 D89 2.10300 -0.00018 0.00000 -0.05865 -0.05851 2.04450 D90 2.26009 -0.00021 0.00000 -0.04833 -0.04938 2.21071 D91 0.05331 -0.00002 0.00000 -0.04698 -0.04630 0.00701 D92 -1.97779 -0.00034 0.00000 -0.05288 -0.05367 -2.03146 D93 -1.98397 0.00005 0.00000 -0.05043 -0.05061 -2.03459 D94 2.09242 0.00024 0.00000 -0.04907 -0.04753 2.04489 D95 0.06133 -0.00008 0.00000 -0.05498 -0.05491 0.00643 D96 -0.30176 -0.00013 0.00000 -0.14183 -0.14353 -0.44529 D97 1.91225 -0.00024 0.00000 -0.14119 -0.14451 1.76774 D98 -2.31459 0.00008 0.00000 -0.13436 -0.13641 -2.45100 Item Value Threshold Converged? Maximum Force 0.003794 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.313794 0.001800 NO RMS Displacement 0.059335 0.001200 NO Predicted change in Energy=-9.745018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.913677 0.006864 0.434105 2 6 0 0.310080 0.716394 -1.063680 3 1 0 -0.019005 1.367200 -1.837647 4 6 0 0.335501 -0.654460 -1.107873 5 1 0 0.023819 -1.261126 -1.923294 6 6 0 1.415969 -1.128109 -0.211535 7 6 0 1.370246 1.163582 -0.132524 8 8 0 1.850373 -2.221703 -0.018588 9 8 0 1.761068 2.255047 0.143351 10 6 0 -1.366517 -1.403143 0.171860 11 6 0 -2.317666 -0.767620 -0.567098 12 6 0 -2.371700 0.629999 -0.552672 13 6 0 -1.482999 1.321024 0.202465 14 1 0 -1.202564 -2.458155 0.053429 15 1 0 -2.858685 -1.309063 -1.318086 16 1 0 -2.946367 1.143909 -1.298207 17 1 0 -1.404372 2.386544 0.095353 18 6 0 -0.957256 -0.815760 1.507475 19 1 0 0.012261 -1.169411 1.821045 20 1 0 -1.670343 -1.203308 2.227196 21 6 0 -1.021209 0.746213 1.524697 22 1 0 -0.084751 1.180880 1.839291 23 1 0 -1.759112 1.055124 2.257735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.306147 0.000000 3 H 3.278205 1.063423 0.000000 4 C 2.303407 1.371802 2.178383 0.000000 5 H 3.276688 2.175194 2.630070 1.063062 0.000000 6 C 1.397399 2.313295 3.306049 1.481613 2.210406 7 C 1.397992 1.480196 2.208829 2.308090 3.301353 8 O 2.274961 3.478094 4.436640 2.436726 2.808365 9 O 2.272037 2.435106 2.807362 3.473187 4.433117 10 C 3.580023 2.971528 3.678140 2.257235 2.518506 11 C 4.416615 3.058421 3.384612 2.710081 2.750521 12 C 4.441450 2.731399 2.780252 3.047461 3.345665 13 C 3.649395 2.276804 2.511468 2.987719 3.668358 14 H 3.991515 3.689687 4.428354 2.639618 2.616167 15 H 5.251407 3.769386 3.936511 3.267342 2.945744 16 H 5.283351 3.292752 2.985013 3.747134 3.872587 17 H 4.097204 2.659343 2.587430 3.704405 4.406831 18 C 3.173498 3.250304 4.103105 2.921863 3.595974 19 H 2.631085 3.459277 4.452123 2.991358 3.745480 20 H 4.186274 4.293856 5.085015 3.930309 4.483313 21 C 3.217077 2.910828 3.563060 3.276121 4.124334 22 H 2.710456 2.966290 3.682242 3.497264 4.486894 23 H 4.232476 3.927861 4.460663 4.317105 5.101456 6 7 8 9 10 6 C 0.000000 7 C 2.293508 0.000000 8 O 1.192428 3.421061 0.000000 9 O 3.419178 1.191698 4.480568 0.000000 10 C 2.822209 3.764385 3.324859 4.812998 0.000000 11 C 3.767812 4.185581 4.448344 5.126141 1.361849 12 C 4.189720 3.803077 5.122827 4.494997 2.380968 13 C 3.817547 2.877154 4.869409 3.376369 2.726828 14 H 2.948889 4.446449 3.062927 5.568256 1.074223 15 H 4.419261 5.040178 4.969591 6.015047 2.110772 16 H 5.037151 4.471280 5.997789 5.047044 3.338338 17 H 4.516779 3.040735 5.642898 3.168534 3.790649 18 C 2.946990 3.467658 3.491178 4.322033 1.515381 19 H 2.470523 3.332178 2.805392 4.195223 2.162283 20 H 3.934258 4.518365 4.298385 5.298793 2.087258 21 C 3.530923 2.939325 4.408655 3.453370 2.563033 22 H 3.433580 2.450585 4.332896 2.727103 3.331730 23 H 4.576564 3.939286 5.380300 4.278095 3.247781 11 12 13 14 15 11 C 0.000000 12 C 1.398738 0.000000 13 C 2.377252 1.355558 0.000000 14 H 2.118115 3.357221 3.792499 0.000000 15 H 1.072309 2.140789 3.334958 2.438073 0.000000 16 H 2.140965 1.072458 2.103528 4.224054 2.454619 17 H 3.349880 2.107394 1.073773 4.849082 4.215489 18 C 2.481307 2.887054 2.558379 2.207235 3.441304 19 H 3.360539 3.815191 3.325337 2.502225 4.256287 20 H 2.901194 3.403025 3.241432 2.553179 3.740637 21 C 2.889307 2.480483 1.513920 3.530651 3.960037 22 H 3.817495 3.354861 2.157298 4.204924 4.885034 23 H 3.407941 2.907642 2.090711 4.184715 4.425487 16 17 18 19 20 16 H 0.000000 17 H 2.421549 0.000000 18 C 3.958373 3.528279 0.000000 19 H 4.882075 4.198771 1.078591 0.000000 20 H 4.423361 4.183602 1.084751 1.731261 0.000000 21 C 3.439939 2.209191 1.563377 2.196702 2.171523 22 H 4.246658 2.497268 2.204073 2.352363 2.889450 23 H 3.749957 2.564062 2.169348 2.876981 2.260382 21 22 23 21 C 0.000000 22 H 1.079286 0.000000 23 H 1.085021 1.730432 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.947492 -0.025878 0.433572 2 6 0 -0.389150 -0.681520 -1.134872 3 1 0 -0.084702 -1.302256 -1.942875 4 6 0 -0.408794 0.690096 -1.123821 5 1 0 -0.116477 1.327545 -1.922764 6 6 0 -1.461884 1.131940 -0.179917 7 6 0 -1.425678 -1.161243 -0.193354 8 8 0 -1.885268 2.218697 0.068250 9 8 0 -1.814348 -2.261270 0.049585 10 6 0 1.331423 1.380349 0.137253 11 6 0 2.258730 0.771003 -0.652323 12 6 0 2.306025 -0.626285 -0.694960 13 6 0 1.434833 -1.343315 0.056325 14 1 0 1.169660 2.439891 0.065417 15 1 0 2.781727 1.339795 -1.395825 16 1 0 2.857434 -1.112349 -1.475893 17 1 0 1.347880 -2.403394 -0.090849 18 6 0 0.955910 0.741815 1.459238 19 1 0 -0.002843 1.086551 1.813227 20 1 0 1.690404 1.097503 2.173863 21 6 0 1.012360 -0.819845 1.412588 22 1 0 0.082669 -1.262966 1.735352 23 1 0 1.768480 -1.160687 2.112146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2013541 0.8938329 0.6820118 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.2758156151 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999272 -0.024843 -0.005181 -0.028489 Ang= -4.37 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602967690 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001688966 -0.000887457 0.001118470 2 6 0.001674372 -0.001363916 -0.001780223 3 1 -0.000485225 0.000011780 0.000355502 4 6 0.000493477 0.001329339 -0.001076413 5 1 -0.000534315 -0.000774802 0.000390175 6 6 0.001727279 0.000694134 -0.001421846 7 6 0.000432135 -0.000434959 -0.000826643 8 8 -0.002039957 0.003535675 0.001666446 9 8 -0.001164633 -0.001980472 0.001532346 10 6 0.000899475 -0.003175875 0.003890020 11 6 -0.004735241 -0.000094378 -0.004532041 12 6 -0.007625594 -0.003418223 -0.007446274 13 6 0.004883213 0.006382607 0.006614780 14 1 0.000272087 0.000253791 -0.000689032 15 1 -0.000537564 0.000399782 -0.001070615 16 1 -0.001002143 -0.000829813 -0.000896435 17 1 0.000848794 0.000203339 0.000123596 18 6 0.002506634 0.002447721 0.001711727 19 1 0.000731469 -0.000300274 -0.000275327 20 1 0.000174105 0.000874783 0.000543392 21 6 0.001315564 -0.001903304 0.001967003 22 1 0.000393677 -0.000467591 -0.000111467 23 1 0.000083424 -0.000501889 0.000212860 ------------------------------------------------------------------- Cartesian Forces: Max 0.007625594 RMS 0.002364945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012394868 RMS 0.001328823 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 28 29 30 31 32 33 34 35 39 40 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 --- -0.07110 -0.00043 0.00211 0.00642 0.01096 Eigenvalues --- 0.01621 0.01929 0.01972 0.02175 0.02293 Eigenvalues --- 0.02484 0.02980 0.03067 0.03239 0.03442 Eigenvalues --- 0.03624 0.03778 0.04776 0.04880 0.05227 Eigenvalues --- 0.05392 0.06417 0.06864 0.07039 0.07135 Eigenvalues --- 0.07386 0.07927 0.08658 0.09479 0.09631 Eigenvalues --- 0.10736 0.10832 0.11876 0.14539 0.15443 Eigenvalues --- 0.15968 0.18234 0.19045 0.19076 0.19453 Eigenvalues --- 0.23619 0.23742 0.25861 0.27865 0.29398 Eigenvalues --- 0.31002 0.32924 0.34242 0.35823 0.35831 Eigenvalues --- 0.35879 0.35892 0.36007 0.36038 0.37028 Eigenvalues --- 0.37079 0.39184 0.42005 0.42692 0.55026 Eigenvalues --- 0.56912 1.01560 1.021681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.54072 0.50674 0.20129 0.16650 -0.15705 D71 D78 D8 D6 D80 1 0.15195 -0.13048 -0.12958 0.12797 -0.12795 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04932 0.01262 0.00093 -0.07110 2 R2 0.05127 0.00755 0.00026 -0.00043 3 R3 0.00422 -0.00456 -0.00023 0.00211 4 R4 0.03184 -0.10616 -0.00174 0.00642 5 R5 0.00757 -0.00630 0.00014 0.01096 6 R6 -0.36411 0.50674 -0.00045 0.01621 7 R7 0.00431 -0.00587 -0.00018 0.01929 8 R8 0.00495 -0.00304 -0.00011 0.01972 9 R9 -0.40230 0.54072 -0.00005 0.02175 10 R10 0.00641 -0.00218 0.00021 0.02293 11 R11 0.00532 -0.00294 0.00010 0.02484 12 R12 0.26315 0.03948 -0.00038 0.02980 13 R13 0.24683 0.04424 0.00041 0.03067 14 R14 0.05178 -0.08419 0.00019 0.03239 15 R15 0.00134 -0.00190 -0.00014 0.03442 16 R16 0.00860 -0.00623 -0.00044 0.03624 17 R17 -0.22875 0.20129 -0.00046 0.03778 18 R18 -0.00025 0.00313 0.00010 0.04776 19 R19 0.05675 -0.10284 -0.00059 0.04880 20 R20 -0.00029 0.00388 -0.00040 0.05227 21 R21 0.00145 -0.00377 0.00010 0.05392 22 R22 0.01136 0.00574 0.00032 0.06417 23 R23 -0.00073 0.00004 0.00000 0.06864 24 R24 -0.00081 0.00238 -0.00042 0.07039 25 R25 -0.16971 0.03618 0.00046 0.07135 26 R26 -0.00423 0.00135 0.00007 0.07386 27 R27 -0.00087 0.00248 -0.00008 0.07927 28 A1 0.03372 -0.02607 -0.00034 0.08658 29 A2 0.02457 0.04328 0.00038 0.09479 30 A3 -0.10249 -0.00289 -0.00052 0.09631 31 A4 0.00694 -0.08589 0.00124 0.10736 32 A5 0.01616 0.01995 -0.00098 0.10832 33 A6 0.03923 -0.00749 0.00011 0.11876 34 A7 0.07684 -0.02990 -0.00022 0.14539 35 A8 0.01963 0.03942 0.00019 0.15443 36 A9 0.02059 0.01248 0.00170 0.15968 37 A10 0.00986 -0.00204 -0.00065 0.18234 38 A11 -0.09960 0.00738 0.00054 0.19045 39 A12 0.02309 -0.08685 0.00041 0.19076 40 A13 0.08481 -0.03144 -0.00025 0.19453 41 A14 -0.04709 0.00033 -0.00256 0.23619 42 A15 0.04681 -0.01466 -0.00257 0.23742 43 A16 0.00092 0.01444 0.00380 0.25861 44 A17 -0.04624 -0.00150 -0.00050 0.27865 45 A18 0.04508 -0.00701 0.00041 0.29398 46 A19 0.00157 0.00855 -0.00300 0.31002 47 A20 -0.06861 0.04062 0.00045 0.32924 48 A21 -0.05269 0.02971 0.00098 0.34242 49 A22 0.03240 -0.05254 -0.00048 0.35823 50 A23 0.02833 -0.00432 -0.00012 0.35831 51 A24 0.02826 -0.07254 -0.00051 0.35879 52 A25 0.04670 0.01469 -0.00050 0.35892 53 A26 -0.11678 0.03481 -0.00004 0.36007 54 A27 0.03150 0.00593 -0.00056 0.36038 55 A28 0.03839 0.00880 -0.00160 0.37028 56 A29 -0.01322 0.00052 0.00017 0.37079 57 A30 -0.02016 -0.01564 0.01515 0.39184 58 A31 0.04163 0.01720 -0.00255 0.42005 59 A32 -0.02172 -0.01577 0.00104 0.42692 60 A33 -0.01460 -0.00416 -0.00326 0.55026 61 A34 0.01456 -0.04977 0.00041 0.56912 62 A35 0.06037 -0.02012 -0.00155 1.01560 63 A36 0.01786 -0.06793 -0.00301 1.02168 64 A37 0.04832 0.00689 0.000001000.00000 65 A38 -0.12057 0.03582 0.000001000.00000 66 A39 0.03324 0.01427 0.000001000.00000 67 A40 0.00208 -0.00648 0.000001000.00000 68 A41 -0.00163 -0.02287 0.000001000.00000 69 A42 0.03264 0.02419 0.000001000.00000 70 A43 0.00699 0.00133 0.000001000.00000 71 A44 -0.04147 0.00094 0.000001000.00000 72 A45 0.00235 0.00045 0.000001000.00000 73 A46 -0.06905 0.06432 0.000001000.00000 74 A47 0.03002 0.02585 0.000001000.00000 75 A48 0.00186 -0.00467 0.000001000.00000 76 A49 0.00221 -0.01331 0.000001000.00000 77 A50 -0.03786 -0.00156 0.000001000.00000 78 A51 0.00200 -0.00693 0.000001000.00000 79 A52 0.00251 -0.00190 0.000001000.00000 80 A53 -0.07953 0.06364 0.000001000.00000 81 D1 -0.12860 0.03096 0.000001000.00000 82 D2 -0.06114 0.04260 0.000001000.00000 83 D3 0.13146 -0.03145 0.000001000.00000 84 D4 0.06273 -0.03816 0.000001000.00000 85 D5 -0.00250 -0.00113 0.000001000.00000 86 D6 -0.15953 0.12797 0.000001000.00000 87 D7 -0.05206 0.09670 0.000001000.00000 88 D8 0.16097 -0.12958 0.000001000.00000 89 D9 0.00395 -0.00048 0.000001000.00000 90 D10 0.11142 -0.03175 0.000001000.00000 91 D11 0.05152 -0.10086 0.000001000.00000 92 D12 -0.10551 0.02824 0.000001000.00000 93 D13 0.00196 -0.00303 0.000001000.00000 94 D14 0.03279 -0.11584 0.000001000.00000 95 D15 0.10992 -0.10841 0.000001000.00000 96 D16 -0.07934 0.01676 0.000001000.00000 97 D17 -0.00221 0.02419 0.000001000.00000 98 D18 -0.00163 0.00205 0.000001000.00000 99 D19 0.07550 0.00948 0.000001000.00000 100 D20 0.09716 0.00456 0.000001000.00000 101 D21 0.03379 0.01198 0.000001000.00000 102 D22 -0.02027 0.01918 0.000001000.00000 103 D23 0.05833 -0.00606 0.000001000.00000 104 D24 -0.00504 0.00137 0.000001000.00000 105 D25 -0.05910 0.00857 0.000001000.00000 106 D26 0.00037 -0.01397 0.000001000.00000 107 D27 -0.06300 -0.00654 0.000001000.00000 108 D28 -0.11706 0.00065 0.000001000.00000 109 D29 0.07259 -0.01609 0.000001000.00000 110 D30 -0.00298 -0.02886 0.000001000.00000 111 D31 -0.03697 0.11350 0.000001000.00000 112 D32 -0.11253 0.10073 0.000001000.00000 113 D33 0.02408 -0.00451 0.000001000.00000 114 D34 -0.05148 -0.01728 0.000001000.00000 115 D35 -0.06188 0.01066 0.000001000.00000 116 D36 -0.00233 0.01370 0.000001000.00000 117 D37 0.04579 -0.00023 0.000001000.00000 118 D38 -0.09572 0.00507 0.000001000.00000 119 D39 -0.03617 0.00811 0.000001000.00000 120 D40 0.01195 -0.00582 0.000001000.00000 121 D41 -0.00565 0.01176 0.000001000.00000 122 D42 0.05390 0.01480 0.000001000.00000 123 D43 0.10202 0.00087 0.000001000.00000 124 D44 -0.01991 -0.00407 0.000001000.00000 125 D45 0.06582 0.01061 0.000001000.00000 126 D46 0.01778 0.00702 0.000001000.00000 127 D47 -0.06956 -0.00146 0.000001000.00000 128 D48 0.06167 0.01821 0.000001000.00000 129 D49 -0.06013 -0.02978 0.000001000.00000 130 D50 0.04345 -0.01798 0.000001000.00000 131 D51 0.06334 -0.04888 0.000001000.00000 132 D52 -0.01859 0.01645 0.000001000.00000 133 D53 0.00130 -0.01444 0.000001000.00000 134 D54 0.07233 -0.12616 0.000001000.00000 135 D55 0.09222 -0.15705 0.000001000.00000 136 D56 -0.00784 0.01076 0.000001000.00000 137 D57 -0.01623 0.02553 0.000001000.00000 138 D58 -0.03591 0.02615 0.000001000.00000 139 D59 -0.03141 0.10621 0.000001000.00000 140 D60 -0.03980 0.12099 0.000001000.00000 141 D61 -0.05948 0.12161 0.000001000.00000 142 D62 0.04964 -0.03197 0.000001000.00000 143 D63 0.04125 -0.01719 0.000001000.00000 144 D64 0.02157 -0.01657 0.000001000.00000 145 D65 0.00063 -0.01527 0.000001000.00000 146 D66 0.02244 -0.02813 0.000001000.00000 147 D67 -0.02017 0.01323 0.000001000.00000 148 D68 0.00164 0.00036 0.000001000.00000 149 D69 -0.06874 0.05012 0.000001000.00000 150 D70 0.02037 -0.00213 0.000001000.00000 151 D71 -0.07495 0.15195 0.000001000.00000 152 D72 -0.08956 0.06467 0.000001000.00000 153 D73 -0.00046 0.01242 0.000001000.00000 154 D74 -0.09578 0.16650 0.000001000.00000 155 D75 0.06562 -0.04004 0.000001000.00000 156 D76 0.04013 -0.02536 0.000001000.00000 157 D77 0.04529 -0.03751 0.000001000.00000 158 D78 0.06408 -0.13048 0.000001000.00000 159 D79 0.03860 -0.11581 0.000001000.00000 160 D80 0.04376 -0.12795 0.000001000.00000 161 D81 -0.02244 0.01608 0.000001000.00000 162 D82 -0.04793 0.03075 0.000001000.00000 163 D83 -0.04276 0.01860 0.000001000.00000 164 D84 -0.07661 0.06447 0.000001000.00000 165 D85 -0.07347 0.03472 0.000001000.00000 166 D86 -0.08890 0.03656 0.000001000.00000 167 D87 -0.00347 0.00067 0.000001000.00000 168 D88 0.00057 -0.01240 0.000001000.00000 169 D89 0.01819 -0.00490 0.000001000.00000 170 D90 -0.00831 0.01186 0.000001000.00000 171 D91 -0.00427 -0.00122 0.000001000.00000 172 D92 0.01335 0.00629 0.000001000.00000 173 D93 -0.02232 0.01430 0.000001000.00000 174 D94 -0.01828 0.00122 0.000001000.00000 175 D95 -0.00065 0.00872 0.000001000.00000 176 D96 0.05707 -0.04334 0.000001000.00000 177 D97 0.06873 -0.01376 0.000001000.00000 178 D98 0.05209 -0.02413 0.000001000.00000 RFO step: Lambda0=1.229085849D-05 Lambda=-1.37462935D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.05207842 RMS(Int)= 0.00488962 Iteration 2 RMS(Cart)= 0.00462538 RMS(Int)= 0.00107670 Iteration 3 RMS(Cart)= 0.00001256 RMS(Int)= 0.00107663 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00107663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64070 -0.00158 0.00000 -0.00570 -0.00422 2.63648 R2 2.64182 -0.00079 0.00000 -0.00087 0.00007 2.64189 R3 2.00958 -0.00010 0.00000 -0.00048 -0.00048 2.00910 R4 2.59233 -0.00063 0.00000 0.00225 0.00121 2.59354 R5 2.79717 0.00101 0.00000 0.00439 0.00395 2.80111 R6 4.30254 0.00176 0.00000 0.02812 0.02677 4.32930 R7 2.00890 0.00030 0.00000 0.00084 0.00084 2.00974 R8 2.79984 0.00063 0.00000 0.00220 0.00268 2.80252 R9 4.26556 0.00180 0.00000 -0.02327 -0.02439 4.24116 R10 2.25336 -0.00285 0.00000 -0.00191 -0.00088 2.25249 R11 2.25198 -0.00135 0.00000 -0.00063 0.00114 2.25313 R12 5.30142 -0.00121 0.00000 0.08495 0.08549 5.38691 R13 5.15348 -0.00082 0.00000 -0.24728 -0.24731 4.90617 R14 2.57352 0.00715 0.00000 0.02193 0.02239 2.59592 R15 2.02999 -0.00013 0.00000 -0.00024 -0.00024 2.02974 R16 2.86366 0.00383 0.00000 0.01224 0.01132 2.87497 R17 2.64323 0.00022 0.00000 -0.00228 -0.00123 2.64200 R18 2.02637 0.00082 0.00000 0.00186 0.00186 2.02823 R19 2.56163 0.01239 0.00000 0.03376 0.03431 2.59594 R20 2.02665 0.00076 0.00000 0.00174 0.00174 2.02839 R21 2.02914 0.00025 0.00000 0.00033 0.00033 2.02947 R22 2.86089 0.00282 0.00000 0.00463 0.00476 2.86565 R23 2.03824 -0.00006 0.00000 0.00025 0.00035 2.03859 R24 2.04988 -0.00007 0.00000 -0.00043 -0.00043 2.04945 R25 2.95435 -0.00220 0.00000 -0.00909 -0.01054 2.94381 R26 2.03955 -0.00041 0.00000 -0.00013 -0.00073 2.03882 R27 2.05039 -0.00006 0.00000 0.00005 0.00005 2.05044 A1 1.92443 -0.00176 0.00000 -0.00106 -0.00101 1.92342 A2 2.20664 0.00056 0.00000 0.00243 0.00224 2.20888 A3 2.08817 0.00017 0.00000 0.00690 0.00661 2.09478 A4 1.56930 -0.00048 0.00000 -0.02624 -0.02496 1.54434 A5 1.88483 -0.00063 0.00000 -0.00580 -0.00495 1.87988 A6 1.87327 0.00036 0.00000 0.00300 0.00173 1.87500 A7 1.70520 -0.00004 0.00000 0.02068 0.01955 1.72475 A8 2.20131 0.00100 0.00000 0.00311 0.00308 2.20439 A9 1.88966 -0.00106 0.00000 0.00147 0.00146 1.89112 A10 1.87467 0.00038 0.00000 -0.00631 -0.00753 1.86714 A11 2.08911 0.00004 0.00000 -0.00450 -0.00399 2.08512 A12 1.59532 -0.00080 0.00000 0.02412 0.02486 1.62017 A13 1.67182 0.00055 0.00000 -0.02272 -0.02343 1.64839 A14 1.85418 0.00203 0.00000 0.00322 0.00245 1.85663 A15 2.14167 -0.00188 0.00000 -0.00119 -0.00062 2.14105 A16 2.28729 -0.00015 0.00000 -0.00178 -0.00198 2.28531 A17 1.85815 0.00142 0.00000 0.00703 0.00595 1.86410 A18 2.13709 -0.00166 0.00000 -0.00838 -0.00582 2.13127 A19 2.28793 0.00024 0.00000 0.00141 -0.00013 2.28780 A20 1.07402 0.00064 0.00000 -0.03908 -0.04049 1.03353 A21 1.11657 0.00055 0.00000 0.08089 0.07962 1.19619 A22 1.63506 0.00058 0.00000 -0.00349 -0.00262 1.63244 A23 1.71951 -0.00001 0.00000 -0.00690 -0.00669 1.71282 A24 1.73908 -0.00117 0.00000 0.00343 0.00192 1.74100 A25 2.10028 -0.00124 0.00000 -0.00462 -0.00436 2.09593 A26 2.07829 0.00141 0.00000 0.00964 0.00958 2.08786 A27 2.02265 0.00007 0.00000 -0.00197 -0.00206 2.02059 A28 2.08022 -0.00105 0.00000 -0.00420 -0.00471 2.07551 A29 2.09067 0.00140 0.00000 0.00886 0.00911 2.09977 A30 2.08548 -0.00036 0.00000 -0.00063 -0.00062 2.08486 A31 2.08264 -0.00178 0.00000 -0.00647 -0.00684 2.07580 A32 2.08557 -0.00045 0.00000 -0.00697 -0.00693 2.07863 A33 2.08779 0.00222 0.00000 0.01090 0.01101 2.09880 A34 1.64200 0.00000 0.00000 0.01119 0.01216 1.65416 A35 1.72175 0.00010 0.00000 -0.00096 -0.00112 1.72062 A36 1.71595 -0.00066 0.00000 -0.01807 -0.01956 1.69639 A37 2.09242 -0.00021 0.00000 0.00246 0.00259 2.09501 A38 2.08628 0.00062 0.00000 0.00357 0.00332 2.08960 A39 2.02812 -0.00018 0.00000 -0.00290 -0.00258 2.02555 A40 1.95185 0.00037 0.00000 0.01013 0.01044 1.96230 A41 1.84290 -0.00002 0.00000 -0.00379 -0.00436 1.83854 A42 1.96701 0.00075 0.00000 0.00452 0.00466 1.97167 A43 1.85549 0.00018 0.00000 0.00063 0.00174 1.85723 A44 1.94030 -0.00095 0.00000 -0.00372 -0.00564 1.93466 A45 1.89943 -0.00033 0.00000 -0.00865 -0.00762 1.89181 A46 2.11916 0.00000 0.00000 -0.03460 -0.03731 2.08185 A47 1.96297 0.00040 0.00000 -0.00303 -0.00328 1.95969 A48 1.94586 0.00032 0.00000 -0.01093 -0.00899 1.93687 A49 1.84888 0.00018 0.00000 0.00995 0.00929 1.85817 A50 1.94990 -0.00087 0.00000 0.00186 -0.00157 1.94833 A51 1.89622 -0.00011 0.00000 0.00367 0.00500 1.90122 A52 1.85302 0.00011 0.00000 -0.00044 0.00079 1.85382 A53 2.17079 0.00013 0.00000 0.04969 0.04650 2.21728 D1 -0.15416 0.00003 0.00000 0.01873 0.01934 -0.13481 D2 2.97858 0.00048 0.00000 0.04574 0.04713 3.02571 D3 0.15202 -0.00023 0.00000 -0.03796 -0.03858 0.11344 D4 -2.98393 -0.00040 0.00000 -0.04862 -0.04991 -3.03384 D5 -0.00600 0.00008 0.00000 -0.02251 -0.02260 -0.02860 D6 2.65533 -0.00005 0.00000 -0.02370 -0.02263 2.63270 D7 -1.84054 0.00031 0.00000 -0.05123 -0.05136 -1.89190 D8 -2.66559 -0.00014 0.00000 -0.03170 -0.03265 -2.69824 D9 -0.00426 -0.00026 0.00000 -0.03290 -0.03267 -0.03693 D10 1.78305 0.00009 0.00000 -0.06043 -0.06140 1.72165 D11 1.79521 0.00001 0.00000 -0.05391 -0.05339 1.74182 D12 -1.82664 -0.00012 0.00000 -0.05511 -0.05342 -1.88006 D13 -0.03933 0.00024 0.00000 -0.08264 -0.08215 -0.12148 D14 -2.78647 -0.00012 0.00000 0.03666 0.03608 -2.75039 D15 0.34881 0.00006 0.00000 0.04856 0.04879 0.39759 D16 -0.08840 0.00023 0.00000 0.04400 0.04422 -0.04418 D17 3.04687 0.00041 0.00000 0.05589 0.05692 3.10380 D18 1.85064 0.00044 0.00000 0.05397 0.05257 1.90321 D19 -1.29728 0.00062 0.00000 0.06587 0.06528 -1.23200 D20 1.26926 -0.00038 0.00000 0.06548 0.06580 1.33506 D21 -0.84389 -0.00019 0.00000 0.06065 0.06062 -0.78327 D22 -2.90807 0.00014 0.00000 0.06845 0.06834 -2.83973 D23 -0.97236 -0.00088 0.00000 0.07255 0.07268 -0.89969 D24 -3.08551 -0.00069 0.00000 0.06772 0.06749 -3.01802 D25 1.13349 -0.00036 0.00000 0.07552 0.07521 1.20870 D26 -2.92080 -0.00029 0.00000 0.06996 0.06984 -2.85096 D27 1.24924 -0.00010 0.00000 0.06513 0.06466 1.31389 D28 -0.81495 0.00024 0.00000 0.07293 0.07238 -0.74257 D29 0.09534 0.00025 0.00000 0.01023 0.00978 0.10511 D30 -3.03638 -0.00024 0.00000 -0.01991 -0.02120 -3.05758 D31 2.79288 0.00048 0.00000 0.01144 0.01190 2.80477 D32 -0.33884 -0.00002 0.00000 -0.01871 -0.01908 -0.35792 D33 -1.83322 -0.00012 0.00000 0.02556 0.02657 -1.80665 D34 1.31825 -0.00062 0.00000 -0.00458 -0.00441 1.31384 D35 1.04124 0.00175 0.00000 0.08070 0.08021 1.12145 D36 -3.12263 0.00060 0.00000 0.07406 0.07412 -3.04852 D37 -1.05882 0.00036 0.00000 0.07100 0.07064 -0.98819 D38 -1.20565 0.00089 0.00000 0.06894 0.06845 -1.13719 D39 0.91367 -0.00026 0.00000 0.06230 0.06236 0.97603 D40 2.97748 -0.00050 0.00000 0.05924 0.05888 3.03636 D41 2.98246 0.00091 0.00000 0.07229 0.07159 3.05404 D42 -1.18141 -0.00024 0.00000 0.06565 0.06549 -1.11592 D43 0.88240 -0.00048 0.00000 0.06259 0.06201 0.94441 D44 1.41233 -0.00046 0.00000 -0.07272 -0.07241 1.33992 D45 -1.74053 0.00012 0.00000 -0.03831 -0.03709 -1.77763 D46 -1.46582 0.00022 0.00000 -0.07055 -0.06955 -1.53537 D47 1.68296 0.00001 0.00000 -0.08412 -0.08395 1.59901 D48 0.96569 0.00006 0.00000 0.11235 0.11127 1.07696 D49 -0.87894 -0.00007 0.00000 0.10721 0.10879 -0.77015 D50 -1.18510 0.00017 0.00000 -0.01160 -0.01009 -1.19519 D51 1.70858 0.00007 0.00000 0.00659 0.00760 1.71617 D52 -2.96715 0.00007 0.00000 -0.00047 0.00015 -2.96700 D53 -0.07347 -0.00003 0.00000 0.01771 0.01784 -0.05563 D54 0.61553 -0.00058 0.00000 -0.00777 -0.00752 0.60801 D55 -2.77398 -0.00068 0.00000 0.01042 0.01017 -2.76381 D56 -1.03592 0.00043 0.00000 0.02805 0.02994 -1.00598 D57 -3.04669 0.00005 0.00000 0.02444 0.02519 -3.02150 D58 1.16511 0.00005 0.00000 0.03486 0.03464 1.19976 D59 -2.77653 0.00008 0.00000 0.02754 0.02929 -2.74724 D60 1.49589 -0.00031 0.00000 0.02393 0.02454 1.52043 D61 -0.57549 -0.00031 0.00000 0.03435 0.03399 -0.54150 D62 0.78704 -0.00020 0.00000 0.02138 0.02267 0.80971 D63 -1.22373 -0.00059 0.00000 0.01778 0.01792 -1.20580 D64 2.98807 -0.00058 0.00000 0.02819 0.02738 3.01545 D65 -0.00756 0.00007 0.00000 -0.01256 -0.01234 -0.01989 D66 2.88480 0.00033 0.00000 -0.02238 -0.02277 2.86203 D67 -2.90198 -0.00009 0.00000 -0.03205 -0.03128 -2.93326 D68 -0.00962 0.00017 0.00000 -0.04188 -0.04172 -0.05134 D69 1.17366 -0.00021 0.00000 -0.01402 -0.01542 1.15824 D70 2.96103 -0.00014 0.00000 -0.00790 -0.00881 2.95222 D71 -0.60572 0.00044 0.00000 -0.00030 -0.00050 -0.60622 D72 -1.71837 -0.00009 0.00000 -0.00160 -0.00224 -1.72061 D73 0.06899 -0.00002 0.00000 0.00453 0.00438 0.07337 D74 2.78543 0.00056 0.00000 0.01212 0.01269 2.79812 D75 -1.16738 0.00033 0.00000 0.02846 0.02865 -1.13873 D76 1.03851 -0.00026 0.00000 0.01977 0.01688 1.05538 D77 3.04678 0.00013 0.00000 0.01944 0.01855 3.06532 D78 0.56965 0.00009 0.00000 0.03166 0.03197 0.60162 D79 2.77553 -0.00050 0.00000 0.02296 0.02020 2.79573 D80 -1.49938 -0.00012 0.00000 0.02264 0.02187 -1.47752 D81 -2.98190 0.00063 0.00000 0.04018 0.04112 -2.94078 D82 -0.77602 0.00004 0.00000 0.03149 0.02935 -0.74667 D83 1.23225 0.00043 0.00000 0.03116 0.03102 1.26327 D84 0.36398 0.00047 0.00000 -0.09972 -0.09756 0.26642 D85 2.36702 0.00074 0.00000 -0.09873 -0.09640 2.27062 D86 -1.85158 -0.00007 0.00000 -0.11076 -0.10752 -1.95911 D87 0.00348 -0.00032 0.00000 -0.04494 -0.04478 -0.04130 D88 -2.20022 -0.00037 0.00000 -0.02933 -0.02893 -2.22915 D89 2.04450 0.00007 0.00000 -0.03213 -0.03207 2.01243 D90 2.21071 0.00000 0.00000 -0.03077 -0.03162 2.17909 D91 0.00701 -0.00004 0.00000 -0.01516 -0.01577 -0.00876 D92 -2.03146 0.00040 0.00000 -0.01796 -0.01891 -2.05037 D93 -2.03459 -0.00053 0.00000 -0.03739 -0.03727 -2.07186 D94 2.04489 -0.00058 0.00000 -0.02178 -0.02142 2.02348 D95 0.00643 -0.00014 0.00000 -0.02458 -0.02456 -0.01813 D96 -0.44529 0.00000 0.00000 -0.09769 -0.09979 -0.54508 D97 1.76774 0.00010 0.00000 -0.10892 -0.11238 1.65536 D98 -2.45100 -0.00044 0.00000 -0.10376 -0.10673 -2.55773 Item Value Threshold Converged? Maximum Force 0.012395 0.000450 NO RMS Force 0.001329 0.000300 NO Maximum Displacement 0.292834 0.001800 NO RMS Displacement 0.052831 0.001200 NO Predicted change in Energy=-8.271817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.926881 -0.082592 0.423961 2 6 0 0.326262 0.724725 -1.037609 3 1 0 0.020233 1.412495 -1.788374 4 6 0 0.322553 -0.644416 -1.132673 5 1 0 -0.010748 -1.216909 -1.964663 6 6 0 1.403970 -1.175485 -0.267873 7 6 0 1.379525 1.106459 -0.066998 8 8 0 1.802177 -2.287743 -0.109467 9 8 0 1.757673 2.176572 0.298312 10 6 0 -1.335018 -1.388389 0.184889 11 6 0 -2.316021 -0.787396 -0.565772 12 6 0 -2.400072 0.608125 -0.575813 13 6 0 -1.514105 1.332791 0.183801 14 1 0 -1.148667 -2.441347 0.083735 15 1 0 -2.865763 -1.354461 -1.292529 16 1 0 -2.976662 1.090817 -1.341770 17 1 0 -1.444562 2.397235 0.059341 18 6 0 -0.912314 -0.765866 1.507141 19 1 0 0.079039 -1.068360 1.806256 20 1 0 -1.593131 -1.173081 2.246637 21 6 0 -1.045422 0.786195 1.518398 22 1 0 -0.128477 1.261757 1.829968 23 1 0 -1.796906 1.069792 2.247897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.312992 0.000000 3 H 3.281009 1.063170 0.000000 4 C 2.304913 1.372442 2.179960 0.000000 5 H 3.278202 2.177831 2.635490 1.063506 0.000000 6 C 1.395165 2.316192 3.305192 1.483029 2.209579 7 C 1.398028 1.482286 2.214604 2.306170 3.306362 8 O 2.272176 3.480623 4.436870 2.436547 2.806267 9 O 2.268973 2.437515 2.820774 3.473508 4.445681 10 C 3.521683 2.952898 3.684484 2.244328 2.530547 11 C 4.413450 3.080714 3.434001 2.702571 2.730506 12 C 4.494348 2.767625 2.824038 3.048219 3.311876 13 C 3.728454 2.290969 2.500003 3.002625 3.657451 14 H 3.890820 3.668357 4.441083 2.621659 2.643869 15 H 5.247230 3.817987 4.028757 3.270332 2.936289 16 H 5.342231 3.337041 3.047016 3.733574 3.809231 17 H 4.201086 2.671406 2.555267 3.714194 4.383430 18 C 3.114671 3.198701 4.058980 2.916893 3.615202 19 H 2.509382 3.371030 4.368005 2.979317 3.774912 20 H 4.111180 4.251119 5.056625 3.920340 4.498989 21 C 3.284382 2.901460 3.530243 3.308501 4.149059 22 H 2.829952 2.952658 3.624532 3.551642 4.533968 23 H 4.303640 3.927017 4.439698 4.342679 5.115175 6 7 8 9 10 6 C 0.000000 7 C 2.290899 0.000000 8 O 1.191965 3.420679 0.000000 9 O 3.417887 1.192303 4.483120 0.000000 10 C 2.784310 3.695465 3.276809 4.720863 0.000000 11 C 3.752025 4.182407 4.406678 5.111431 1.373700 12 C 4.212698 3.846113 5.124688 4.528903 2.387273 13 C 3.874353 2.913283 4.918536 3.380770 2.727066 14 H 2.870887 4.359060 2.961149 5.460588 1.074094 15 H 4.394607 5.057719 4.905131 6.031179 2.127696 16 H 5.047704 4.538904 5.980848 5.126661 3.342475 17 H 4.580997 3.107657 5.702529 3.218712 3.789289 18 C 2.946801 3.352021 3.506850 4.153076 1.521369 19 H 2.463520 3.151219 2.850630 3.952377 2.175043 20 H 3.912209 4.402942 4.280399 5.122893 2.088967 21 C 3.610883 2.914862 4.495315 3.358437 2.567280 22 H 3.562229 2.428305 4.481939 2.596231 3.344443 23 H 4.649298 3.930623 5.457435 4.202484 3.242221 11 12 13 14 15 11 C 0.000000 12 C 1.398086 0.000000 13 C 2.387493 1.373715 0.000000 14 H 2.126059 3.361591 3.793108 0.000000 15 H 1.073291 2.140629 3.350798 2.454351 0.000000 16 H 2.136891 1.073377 2.127202 4.224904 2.448287 17 H 3.360370 2.125402 1.073950 4.847682 4.233508 18 C 2.503563 2.905163 2.552986 2.211150 3.464182 19 H 3.382569 3.825029 3.306961 2.521792 4.284411 20 H 2.929329 3.433667 3.246680 2.546407 3.765392 21 C 2.904200 2.500501 1.516437 3.533545 3.974589 22 H 3.837180 3.372708 2.152876 4.219371 4.907883 23 H 3.411065 2.924087 2.099914 4.175153 4.421998 16 17 18 19 20 16 H 0.000000 17 H 2.452992 0.000000 18 C 3.978077 3.519179 0.000000 19 H 4.889726 4.169343 1.078775 0.000000 20 H 4.462740 4.189689 1.084523 1.732356 0.000000 21 C 3.464541 2.209890 1.557799 2.187841 2.160805 22 H 4.266298 2.481232 2.197697 2.339459 2.871805 23 H 3.778621 2.583801 2.168146 2.878525 2.252111 21 22 23 21 C 0.000000 22 H 1.078899 0.000000 23 H 1.085045 1.730656 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.966893 -0.106728 0.397952 2 6 0 -0.351000 -0.653878 -1.163921 3 1 0 -0.020069 -1.237210 -1.988869 4 6 0 -0.429704 0.715246 -1.110039 5 1 0 -0.147284 1.392933 -1.879470 6 6 0 -1.523040 1.083825 -0.178297 7 6 0 -1.360449 -1.200791 -0.226335 8 8 0 -1.982730 2.146441 0.105096 9 8 0 -1.667662 -2.324892 0.025866 10 6 0 1.207163 1.412493 0.257996 11 6 0 2.206663 0.956177 -0.566520 12 6 0 2.372416 -0.422517 -0.728917 13 6 0 1.545903 -1.276941 -0.040493 14 1 0 0.957237 2.456981 0.274104 15 1 0 2.707521 1.630294 -1.234846 16 1 0 2.961022 -0.784305 -1.550373 17 1 0 1.536611 -2.324106 -0.278667 18 6 0 0.848220 0.627080 1.510534 19 1 0 -0.153052 0.835048 1.853986 20 1 0 1.518506 0.993025 2.280593 21 6 0 1.072565 -0.906273 1.351677 22 1 0 0.191560 -1.467249 1.622160 23 1 0 1.853806 -1.220509 2.035958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2027634 0.8952104 0.6828261 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.1786499244 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999292 -0.026153 0.004606 -0.026653 Ang= -4.31 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603183556 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000750527 -0.000412193 -0.000126195 2 6 0.000718036 -0.000345976 0.000159975 3 1 -0.000181292 0.000302253 0.000345897 4 6 0.000425295 -0.000390978 0.000215285 5 1 -0.000272807 -0.000293540 0.000314161 6 6 -0.001014694 -0.000314147 0.000518114 7 6 0.000492829 0.001735543 -0.001585745 8 8 -0.000266152 0.002419237 0.000318014 9 8 -0.000790053 -0.002128636 0.000260192 10 6 -0.001770742 0.000767019 -0.001749054 11 6 0.000561189 -0.000697966 0.003265273 12 6 0.004964008 0.002039047 0.001485467 13 6 -0.002882687 -0.001733547 -0.002633013 14 1 -0.000102182 0.000004402 -0.000222103 15 1 0.001304339 -0.000113951 -0.000522581 16 1 -0.000556939 0.000509082 0.001013523 17 1 -0.000215479 -0.000084818 -0.000310956 18 6 -0.000961611 -0.000125691 0.000992964 19 1 -0.000170337 -0.001143942 -0.001420855 20 1 0.000382553 -0.000051830 0.000607713 21 6 -0.000024831 0.000163189 -0.000795708 22 1 -0.000027437 0.000328507 0.000168772 23 1 -0.000361533 -0.000431063 -0.000299138 ------------------------------------------------------------------- Cartesian Forces: Max 0.004964008 RMS 0.001197865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005043341 RMS 0.000568968 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 36 37 38 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 --- -0.07093 -0.00099 0.00195 0.00675 0.01197 Eigenvalues --- 0.01670 0.01940 0.02007 0.02164 0.02252 Eigenvalues --- 0.02426 0.02952 0.03080 0.03230 0.03435 Eigenvalues --- 0.03639 0.03758 0.04781 0.04884 0.05216 Eigenvalues --- 0.05379 0.06403 0.06870 0.07046 0.07132 Eigenvalues --- 0.07428 0.07857 0.08848 0.09473 0.09657 Eigenvalues --- 0.10746 0.10895 0.11895 0.14558 0.15435 Eigenvalues --- 0.15993 0.18064 0.18943 0.19438 0.19593 Eigenvalues --- 0.23608 0.23711 0.25834 0.27871 0.29404 Eigenvalues --- 0.31007 0.32886 0.34218 0.35824 0.35832 Eigenvalues --- 0.35880 0.35892 0.36007 0.36039 0.37034 Eigenvalues --- 0.37079 0.39639 0.42126 0.42811 0.54999 Eigenvalues --- 0.56938 1.01547 1.021241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.54216 0.50381 0.20055 0.16545 -0.15962 D71 D8 D6 D78 D54 1 0.15122 -0.13169 0.12808 -0.12795 -0.12728 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04856 0.01297 0.00110 -0.07093 2 R2 0.05266 0.00717 -0.00035 -0.00099 3 R3 0.00400 -0.00458 -0.00021 0.00195 4 R4 0.02890 -0.10563 -0.00048 0.00675 5 R5 0.00861 -0.00669 -0.00085 0.01197 6 R6 -0.35428 0.50381 0.00116 0.01670 7 R7 0.00393 -0.00590 -0.00072 0.01940 8 R8 0.00397 -0.00300 -0.00006 0.02007 9 R9 -0.39705 0.54216 0.00000 0.02164 10 R10 0.00838 -0.00227 0.00007 0.02252 11 R11 0.00204 -0.00271 0.00003 0.02426 12 R12 0.25764 0.02928 0.00078 0.02952 13 R13 0.27669 0.03587 -0.00074 0.03080 14 R14 0.04572 -0.08363 0.00004 0.03230 15 R15 0.00128 -0.00190 0.00039 0.03435 16 R16 0.00717 -0.00713 0.00029 0.03639 17 R17 -0.23137 0.20055 0.00055 0.03758 18 R18 -0.00046 0.00316 -0.00032 0.04781 19 R19 0.05127 -0.10390 -0.00006 0.04884 20 R20 -0.00048 0.00386 -0.00044 0.05216 21 R21 0.00131 -0.00381 0.00003 0.05379 22 R22 0.00859 0.00708 -0.00038 0.06403 23 R23 -0.00037 0.00014 0.00064 0.06870 24 R24 -0.00070 0.00236 0.00013 0.07046 25 R25 -0.17041 0.03594 0.00008 0.07132 26 R26 -0.00470 0.00113 0.00004 0.07428 27 R27 -0.00082 0.00247 0.00075 0.07857 28 A1 0.03614 -0.02600 0.00009 0.08848 29 A2 0.02784 0.04232 0.00013 0.09473 30 A3 -0.10250 -0.00341 -0.00101 0.09657 31 A4 0.00623 -0.08451 -0.00047 0.10746 32 A5 0.01464 0.02092 -0.00001 0.10895 33 A6 0.03804 -0.00696 -0.00052 0.11895 34 A7 0.07747 -0.03315 -0.00032 0.14558 35 A8 0.02010 0.04080 -0.00026 0.15435 36 A9 0.02495 0.01127 -0.00093 0.15993 37 A10 0.01223 -0.00264 0.00104 0.18064 38 A11 -0.10163 0.00728 -0.00092 0.18943 39 A12 0.01795 -0.08856 0.00012 0.19438 40 A13 0.08249 -0.02946 -0.00050 0.19593 41 A14 -0.04955 0.00074 0.00001 0.23608 42 A15 0.04811 -0.01637 -0.00021 0.23711 43 A16 0.00011 0.01539 0.00010 0.25834 44 A17 -0.04536 -0.00251 0.00012 0.27871 45 A18 0.04250 -0.00568 -0.00135 0.29404 46 A19 0.00243 0.00815 0.00216 0.31007 47 A20 -0.06438 0.03932 -0.00074 0.32886 48 A21 -0.06410 0.03436 -0.00058 0.34218 49 A22 0.03194 -0.05157 0.00033 0.35824 50 A23 0.02606 -0.00392 0.00000 0.35832 51 A24 0.02758 -0.07493 0.00028 0.35880 52 A25 0.04954 0.01403 0.00019 0.35892 53 A26 -0.11877 0.03465 0.00000 0.36007 54 A27 0.03302 0.00622 0.00020 0.36039 55 A28 0.03906 0.00949 0.00061 0.37034 56 A29 -0.01459 0.00044 -0.00004 0.37079 57 A30 -0.02082 -0.01608 -0.00549 0.39639 58 A31 0.04495 0.01633 0.00046 0.42126 59 A32 -0.02268 -0.01532 -0.00065 0.42811 60 A33 -0.01667 -0.00379 -0.00027 0.54999 61 A34 0.00991 -0.05054 0.00037 0.56938 62 A35 0.06152 -0.02120 -0.00206 1.01547 63 A36 0.01785 -0.06543 -0.00148 1.02124 64 A37 0.04861 0.00719 0.000001000.00000 65 A38 -0.12065 0.03520 0.000001000.00000 66 A39 0.03522 0.01315 0.000001000.00000 67 A40 0.00101 -0.00739 0.000001000.00000 68 A41 -0.00432 -0.02105 0.000001000.00000 69 A42 0.03654 0.02195 0.000001000.00000 70 A43 0.00925 0.00038 0.000001000.00000 71 A44 -0.04444 0.00279 0.000001000.00000 72 A45 0.00306 0.00103 0.000001000.00000 73 A46 -0.06821 0.06836 0.000001000.00000 74 A47 0.02789 0.02817 0.000001000.00000 75 A48 0.00097 -0.00402 0.000001000.00000 76 A49 0.00400 -0.01485 0.000001000.00000 77 A50 -0.03248 -0.00356 0.000001000.00000 78 A51 0.00049 -0.00766 0.000001000.00000 79 A52 -0.00066 -0.00047 0.000001000.00000 80 A53 -0.07811 0.06148 0.000001000.00000 81 D1 -0.13360 0.03244 0.000001000.00000 82 D2 -0.06812 0.04406 0.000001000.00000 83 D3 0.14126 -0.03308 0.000001000.00000 84 D4 0.07192 -0.04088 0.000001000.00000 85 D5 -0.00025 -0.00177 0.000001000.00000 86 D6 -0.15228 0.12808 0.000001000.00000 87 D7 -0.04590 0.09831 0.000001000.00000 88 D8 0.16182 -0.13169 0.000001000.00000 89 D9 0.00979 -0.00185 0.000001000.00000 90 D10 0.11617 -0.03161 0.000001000.00000 91 D11 0.05234 -0.10004 0.000001000.00000 92 D12 -0.09969 0.02981 0.000001000.00000 93 D13 0.00669 0.00004 0.000001000.00000 94 D14 0.02040 -0.11454 0.000001000.00000 95 D15 0.09816 -0.10571 0.000001000.00000 96 D16 -0.09014 0.01937 0.000001000.00000 97 D17 -0.01238 0.02821 0.000001000.00000 98 D18 -0.01303 0.00450 0.000001000.00000 99 D19 0.06473 0.01334 0.000001000.00000 100 D20 0.09146 0.00651 0.000001000.00000 101 D21 0.02749 0.01465 0.000001000.00000 102 D22 -0.02690 0.02127 0.000001000.00000 103 D23 0.05126 -0.00533 0.000001000.00000 104 D24 -0.01271 0.00281 0.000001000.00000 105 D25 -0.06709 0.00943 0.000001000.00000 106 D26 -0.00681 -0.01279 0.000001000.00000 107 D27 -0.07078 -0.00465 0.000001000.00000 108 D28 -0.12516 0.00197 0.000001000.00000 109 D29 0.07166 -0.01643 0.000001000.00000 110 D30 -0.00066 -0.02988 0.000001000.00000 111 D31 -0.03226 0.11373 0.000001000.00000 112 D32 -0.10457 0.10028 0.000001000.00000 113 D33 0.02224 -0.00467 0.000001000.00000 114 D34 -0.05008 -0.01812 0.000001000.00000 115 D35 -0.07215 0.01175 0.000001000.00000 116 D36 -0.01085 0.01495 0.000001000.00000 117 D37 0.03774 0.00139 0.000001000.00000 118 D38 -0.10577 0.00663 0.000001000.00000 119 D39 -0.04447 0.00983 0.000001000.00000 120 D40 0.00412 -0.00373 0.000001000.00000 121 D41 -0.01381 0.01273 0.000001000.00000 122 D42 0.04749 0.01593 0.000001000.00000 123 D43 0.09608 0.00237 0.000001000.00000 124 D44 -0.01308 -0.00209 0.000001000.00000 125 D45 0.07044 0.01298 0.000001000.00000 126 D46 0.03302 0.00768 0.000001000.00000 127 D47 -0.05515 -0.00229 0.000001000.00000 128 D48 0.04615 0.02937 0.000001000.00000 129 D49 -0.07652 -0.01990 0.000001000.00000 130 D50 0.04208 -0.01578 0.000001000.00000 131 D51 0.05734 -0.04812 0.000001000.00000 132 D52 -0.01667 0.01741 0.000001000.00000 133 D53 -0.00141 -0.01493 0.000001000.00000 134 D54 0.06989 -0.12728 0.000001000.00000 135 D55 0.08516 -0.15962 0.000001000.00000 136 D56 -0.00782 0.01282 0.000001000.00000 137 D57 -0.01681 0.02844 0.000001000.00000 138 D58 -0.03746 0.02859 0.000001000.00000 139 D59 -0.02998 0.10981 0.000001000.00000 140 D60 -0.03896 0.12543 0.000001000.00000 141 D61 -0.05961 0.12558 0.000001000.00000 142 D62 0.04689 -0.03034 0.000001000.00000 143 D63 0.03791 -0.01472 0.000001000.00000 144 D64 0.01726 -0.01457 0.000001000.00000 145 D65 0.00080 -0.01494 0.000001000.00000 146 D66 0.02206 -0.02733 0.000001000.00000 147 D67 -0.01508 0.01494 0.000001000.00000 148 D68 0.00618 0.00255 0.000001000.00000 149 D69 -0.06764 0.05148 0.000001000.00000 150 D70 0.02128 -0.00279 0.000001000.00000 151 D71 -0.07063 0.15122 0.000001000.00000 152 D72 -0.08838 0.06572 0.000001000.00000 153 D73 0.00053 0.01144 0.000001000.00000 154 D74 -0.09138 0.16545 0.000001000.00000 155 D75 0.06270 -0.03727 0.000001000.00000 156 D76 0.04180 -0.02353 0.000001000.00000 157 D77 0.04376 -0.03448 0.000001000.00000 158 D78 0.05780 -0.12795 0.000001000.00000 159 D79 0.03691 -0.11420 0.000001000.00000 160 D80 0.03887 -0.12515 0.000001000.00000 161 D81 -0.02554 0.01847 0.000001000.00000 162 D82 -0.04644 0.03222 0.000001000.00000 163 D83 -0.04447 0.02127 0.000001000.00000 164 D84 -0.06103 0.05836 0.000001000.00000 165 D85 -0.06022 0.02955 0.000001000.00000 166 D86 -0.07480 0.03249 0.000001000.00000 167 D87 -0.00146 -0.00373 0.000001000.00000 168 D88 0.00104 -0.01747 0.000001000.00000 169 D89 0.02060 -0.01006 0.000001000.00000 170 D90 -0.00737 0.00615 0.000001000.00000 171 D91 -0.00488 -0.00759 0.000001000.00000 172 D92 0.01468 -0.00018 0.000001000.00000 173 D93 -0.01931 0.00879 0.000001000.00000 174 D94 -0.01682 -0.00495 0.000001000.00000 175 D95 0.00274 0.00246 0.000001000.00000 176 D96 0.07247 -0.04826 0.000001000.00000 177 D97 0.08521 -0.01692 0.000001000.00000 178 D98 0.06762 -0.02840 0.000001000.00000 RFO step: Lambda0=1.692541301D-05 Lambda=-1.15296756D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.04246276 RMS(Int)= 0.00260463 Iteration 2 RMS(Cart)= 0.00242635 RMS(Int)= 0.00075038 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00075036 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63648 -0.00043 0.00000 0.00113 0.00210 2.63858 R2 2.64189 0.00006 0.00000 -0.00445 -0.00353 2.63836 R3 2.00910 0.00000 0.00000 0.00036 0.00036 2.00946 R4 2.59354 -0.00027 0.00000 0.00101 0.00024 2.59378 R5 2.80111 -0.00077 0.00000 0.00102 0.00075 2.80187 R6 4.32930 -0.00015 0.00000 -0.04011 -0.04103 4.28827 R7 2.00974 0.00000 0.00000 -0.00032 -0.00032 2.00942 R8 2.80252 -0.00065 0.00000 -0.00168 -0.00179 2.80073 R9 4.24116 -0.00022 0.00000 0.03110 0.03024 4.27141 R10 2.25249 -0.00154 0.00000 -0.00112 -0.00010 2.25238 R11 2.25313 -0.00191 0.00000 -0.00154 -0.00061 2.25251 R12 5.38691 -0.00070 0.00000 -0.22145 -0.22141 5.16550 R13 4.90617 0.00020 0.00000 0.14965 0.14992 5.05608 R14 2.59592 -0.00307 0.00000 -0.00061 -0.00030 2.59562 R15 2.02974 0.00000 0.00000 -0.00001 -0.00001 2.02973 R16 2.87497 -0.00062 0.00000 -0.00088 -0.00098 2.87399 R17 2.64200 0.00068 0.00000 -0.00015 0.00043 2.64243 R18 2.02823 -0.00025 0.00000 0.00002 0.00002 2.02824 R19 2.59594 -0.00504 0.00000 0.00579 0.00604 2.60198 R20 2.02839 -0.00020 0.00000 0.00027 0.00027 2.02865 R21 2.02947 -0.00006 0.00000 0.00020 0.00020 2.02968 R22 2.86565 -0.00037 0.00000 0.00438 0.00436 2.87001 R23 2.03859 -0.00050 0.00000 -0.00030 -0.00029 2.03830 R24 2.04945 0.00019 0.00000 -0.00009 -0.00009 2.04936 R25 2.94381 -0.00002 0.00000 -0.00191 -0.00287 2.94095 R26 2.03882 0.00019 0.00000 0.00018 0.00015 2.03897 R27 2.05044 -0.00006 0.00000 -0.00007 -0.00007 2.05037 A1 1.92342 -0.00038 0.00000 -0.00096 -0.00094 1.92249 A2 2.20888 0.00018 0.00000 -0.00111 -0.00130 2.20758 A3 2.09478 -0.00016 0.00000 -0.00337 -0.00333 2.09145 A4 1.54434 -0.00014 0.00000 0.02117 0.02200 1.56634 A5 1.87988 0.00009 0.00000 0.00167 0.00216 1.88204 A6 1.87500 -0.00032 0.00000 0.00446 0.00352 1.87852 A7 1.72475 0.00023 0.00000 -0.02381 -0.02466 1.70010 A8 2.20439 0.00000 0.00000 0.00295 0.00291 2.20730 A9 1.89112 -0.00016 0.00000 -0.00301 -0.00274 1.88838 A10 1.86714 0.00011 0.00000 0.00340 0.00228 1.86942 A11 2.08512 0.00020 0.00000 0.00175 0.00185 2.08697 A12 1.62017 -0.00023 0.00000 -0.02594 -0.02512 1.59505 A13 1.64839 0.00008 0.00000 0.02368 0.02313 1.67151 A14 1.85663 0.00034 0.00000 0.00408 0.00353 1.86016 A15 2.14105 -0.00051 0.00000 -0.00655 -0.00527 2.13579 A16 2.28531 0.00017 0.00000 0.00240 0.00164 2.28695 A17 1.86410 0.00012 0.00000 0.00046 -0.00006 1.86405 A18 2.13127 -0.00041 0.00000 0.00030 0.00181 2.13307 A19 2.28780 0.00029 0.00000 -0.00075 -0.00174 2.28606 A20 1.03353 0.00051 0.00000 0.05285 0.05207 1.08560 A21 1.19619 0.00047 0.00000 -0.03978 -0.04088 1.15530 A22 1.63244 -0.00039 0.00000 0.00718 0.00776 1.64019 A23 1.71282 -0.00016 0.00000 0.00492 0.00504 1.71785 A24 1.74100 0.00048 0.00000 -0.02070 -0.02166 1.71934 A25 2.09593 0.00037 0.00000 -0.00295 -0.00290 2.09303 A26 2.08786 -0.00033 0.00000 0.00470 0.00461 2.09247 A27 2.02059 0.00000 0.00000 0.00168 0.00180 2.02239 A28 2.07551 0.00028 0.00000 0.00088 0.00066 2.07616 A29 2.09977 -0.00069 0.00000 -0.00091 -0.00079 2.09899 A30 2.08486 0.00030 0.00000 -0.00002 -0.00002 2.08484 A31 2.07580 0.00062 0.00000 -0.00195 -0.00223 2.07357 A32 2.07863 0.00034 0.00000 0.00122 0.00123 2.07986 A33 2.09880 -0.00085 0.00000 0.00017 0.00032 2.09912 A34 1.65416 -0.00013 0.00000 -0.00593 -0.00544 1.64872 A35 1.72062 -0.00009 0.00000 -0.00686 -0.00674 1.71388 A36 1.69639 0.00028 0.00000 0.02213 0.02119 1.71758 A37 2.09501 0.00006 0.00000 0.00113 0.00119 2.09620 A38 2.08960 -0.00030 0.00000 -0.00330 -0.00336 2.08624 A39 2.02555 0.00022 0.00000 -0.00147 -0.00138 2.02417 A40 1.96230 -0.00020 0.00000 -0.01050 -0.00932 1.95298 A41 1.83854 0.00035 0.00000 0.00639 0.00580 1.84434 A42 1.97167 -0.00053 0.00000 -0.00285 -0.00270 1.96897 A43 1.85723 0.00000 0.00000 -0.00147 -0.00070 1.85653 A44 1.93466 0.00019 0.00000 0.00941 0.00713 1.94180 A45 1.89181 0.00025 0.00000 -0.00081 0.00012 1.89193 A46 2.08185 0.00014 0.00000 0.06184 0.06120 2.14306 A47 1.95969 0.00023 0.00000 0.00291 0.00305 1.96274 A48 1.93687 -0.00016 0.00000 0.00592 0.00704 1.94391 A49 1.85817 -0.00002 0.00000 -0.00547 -0.00607 1.85210 A50 1.94833 -0.00010 0.00000 0.00082 -0.00151 1.94682 A51 1.90122 -0.00027 0.00000 -0.00409 -0.00317 1.89805 A52 1.85382 0.00032 0.00000 -0.00088 -0.00003 1.85379 A53 2.21728 -0.00030 0.00000 -0.04792 -0.04956 2.16772 D1 -0.13481 0.00016 0.00000 0.01587 0.01633 -0.11848 D2 3.02571 -0.00008 0.00000 0.01959 0.02059 3.04631 D3 0.11344 -0.00017 0.00000 -0.00234 -0.00277 0.11067 D4 -3.03384 -0.00047 0.00000 -0.00063 -0.00164 -3.03547 D5 -0.02860 0.00005 0.00000 0.01251 0.01250 -0.01610 D6 2.63270 0.00019 0.00000 0.01641 0.01717 2.64988 D7 -1.89190 0.00027 0.00000 0.04311 0.04293 -1.84897 D8 -2.69824 -0.00013 0.00000 0.01952 0.01871 -2.67953 D9 -0.03693 0.00000 0.00000 0.02341 0.02338 -0.01356 D10 1.72165 0.00008 0.00000 0.05011 0.04914 1.77079 D11 1.74182 -0.00030 0.00000 0.04383 0.04417 1.78599 D12 -1.88006 -0.00016 0.00000 0.04772 0.04884 -1.83122 D13 -0.12148 -0.00008 0.00000 0.07442 0.07460 -0.04688 D14 -2.75039 -0.00019 0.00000 -0.00794 -0.00836 -2.75875 D15 0.39759 0.00015 0.00000 -0.00988 -0.00965 0.38795 D16 -0.04418 0.00009 0.00000 -0.01380 -0.01356 -0.05775 D17 3.10380 0.00042 0.00000 -0.01574 -0.01485 3.08895 D18 1.90321 -0.00014 0.00000 -0.01809 -0.01901 1.88420 D19 -1.23200 0.00020 0.00000 -0.02002 -0.02029 -1.25229 D20 1.33506 0.00025 0.00000 -0.06116 -0.06088 1.27419 D21 -0.78327 0.00023 0.00000 -0.05967 -0.05965 -0.84292 D22 -2.83973 -0.00003 0.00000 -0.06188 -0.06173 -2.90146 D23 -0.89969 0.00018 0.00000 -0.06893 -0.06887 -0.96856 D24 -3.01802 0.00016 0.00000 -0.06744 -0.06765 -3.08566 D25 1.20870 -0.00011 0.00000 -0.06964 -0.06972 1.13898 D26 -2.85096 0.00008 0.00000 -0.06252 -0.06242 -2.91338 D27 1.31389 0.00006 0.00000 -0.06103 -0.06119 1.25270 D28 -0.74257 -0.00020 0.00000 -0.06324 -0.06327 -0.80584 D29 0.10511 -0.00007 0.00000 -0.02482 -0.02506 0.08005 D30 -3.05758 0.00018 0.00000 -0.02910 -0.02994 -3.08752 D31 2.80477 0.00000 0.00000 -0.02073 -0.02031 2.78446 D32 -0.35792 0.00025 0.00000 -0.02501 -0.02518 -0.38310 D33 -1.80665 -0.00019 0.00000 -0.03686 -0.03579 -1.84244 D34 1.31384 0.00006 0.00000 -0.04114 -0.04066 1.27318 D35 1.12145 -0.00050 0.00000 -0.06739 -0.06749 1.05396 D36 -3.04852 -0.00022 0.00000 -0.06817 -0.06801 -3.11652 D37 -0.98819 -0.00015 0.00000 -0.07033 -0.07024 -1.05843 D38 -1.13719 -0.00043 0.00000 -0.06038 -0.06064 -1.19783 D39 0.97603 -0.00016 0.00000 -0.06116 -0.06115 0.91487 D40 3.03636 -0.00008 0.00000 -0.06331 -0.06339 2.97297 D41 3.05404 -0.00061 0.00000 -0.06149 -0.06155 2.99250 D42 -1.11592 -0.00034 0.00000 -0.06227 -0.06207 -1.17799 D43 0.94441 -0.00026 0.00000 -0.06442 -0.06430 0.88011 D44 1.33992 0.00056 0.00000 0.05076 0.05072 1.39064 D45 -1.77763 0.00026 0.00000 0.05551 0.05615 -1.72148 D46 -1.53537 0.00009 0.00000 0.05300 0.05323 -1.48214 D47 1.59901 -0.00029 0.00000 0.05518 0.05467 1.65368 D48 1.07696 -0.00056 0.00000 -0.06153 -0.06256 1.01440 D49 -0.77015 0.00041 0.00000 -0.08741 -0.08624 -0.85639 D50 -1.19519 -0.00001 0.00000 0.01301 0.01406 -1.18113 D51 1.71617 -0.00051 0.00000 0.01276 0.01334 1.72952 D52 -2.96700 0.00035 0.00000 0.00345 0.00403 -2.96297 D53 -0.05563 -0.00015 0.00000 0.00321 0.00331 -0.05232 D54 0.60801 0.00025 0.00000 -0.00592 -0.00568 0.60233 D55 -2.76381 -0.00025 0.00000 -0.00616 -0.00640 -2.77021 D56 -1.00598 0.00018 0.00000 -0.00147 0.00011 -1.00587 D57 -3.02150 0.00008 0.00000 0.00178 0.00223 -3.01926 D58 1.19976 -0.00017 0.00000 0.00029 -0.00009 1.19967 D59 -2.74724 0.00044 0.00000 0.00131 0.00290 -2.74434 D60 1.52043 0.00034 0.00000 0.00456 0.00503 1.52546 D61 -0.54150 0.00010 0.00000 0.00307 0.00271 -0.53880 D62 0.80971 0.00026 0.00000 -0.00651 -0.00526 0.80445 D63 -1.20580 0.00015 0.00000 -0.00325 -0.00314 -1.20894 D64 3.01545 -0.00009 0.00000 -0.00475 -0.00546 3.00999 D65 -0.01989 -0.00011 0.00000 0.00905 0.00906 -0.01083 D66 2.86203 0.00020 0.00000 0.00670 0.00624 2.86826 D67 -2.93326 0.00051 0.00000 0.00941 0.00988 -2.92338 D68 -0.05134 0.00083 0.00000 0.00706 0.00705 -0.04429 D69 1.15824 0.00029 0.00000 0.01647 0.01539 1.17363 D70 2.95222 0.00011 0.00000 0.00502 0.00441 2.95662 D71 -0.60622 0.00011 0.00000 -0.00518 -0.00543 -0.61165 D72 -1.72061 -0.00021 0.00000 0.01870 0.01812 -1.70249 D73 0.07337 -0.00039 0.00000 0.00725 0.00713 0.08050 D74 2.79812 -0.00040 0.00000 -0.00296 -0.00270 2.79541 D75 -1.13873 -0.00009 0.00000 -0.00273 -0.00233 -1.14106 D76 1.05538 -0.00017 0.00000 0.00521 0.00357 1.05895 D77 3.06532 0.00012 0.00000 0.00408 0.00366 3.06898 D78 0.60162 -0.00015 0.00000 0.00286 0.00321 0.60483 D79 2.79573 -0.00022 0.00000 0.01080 0.00911 2.80484 D80 -1.47752 0.00006 0.00000 0.00967 0.00921 -1.46831 D81 -2.94078 -0.00018 0.00000 -0.00633 -0.00561 -2.94639 D82 -0.74667 -0.00026 0.00000 0.00161 0.00030 -0.74637 D83 1.26327 0.00003 0.00000 0.00049 0.00039 1.26366 D84 0.26642 0.00025 0.00000 0.05254 0.05413 0.32055 D85 2.27062 0.00058 0.00000 0.05391 0.05587 2.32648 D86 -1.95911 0.00097 0.00000 0.05709 0.05941 -1.89969 D87 -0.04130 0.00010 0.00000 -0.00260 -0.00258 -0.04388 D88 -2.22915 0.00021 0.00000 -0.01338 -0.01317 -2.24232 D89 2.01243 0.00005 0.00000 -0.01025 -0.01029 2.00213 D90 2.17909 -0.00043 0.00000 -0.01132 -0.01146 2.16763 D91 -0.00876 -0.00033 0.00000 -0.02210 -0.02205 -0.03081 D92 -2.05037 -0.00049 0.00000 -0.01896 -0.01918 -2.06955 D93 -2.07186 -0.00018 0.00000 -0.00830 -0.00822 -2.08008 D94 2.02348 -0.00007 0.00000 -0.01908 -0.01881 2.00467 D95 -0.01813 -0.00024 0.00000 -0.01595 -0.01594 -0.03407 D96 -0.54508 -0.00017 0.00000 0.08039 0.07886 -0.46623 D97 1.65536 -0.00006 0.00000 0.08941 0.08719 1.74254 D98 -2.55773 -0.00024 0.00000 0.08439 0.08252 -2.47521 Item Value Threshold Converged? Maximum Force 0.005043 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.212283 0.001800 NO RMS Displacement 0.042856 0.001200 NO Predicted change in Energy=-4.649714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.932008 -0.005410 0.422221 2 6 0 0.311185 0.716377 -1.059781 3 1 0 -0.012462 1.373164 -1.830896 4 6 0 0.335083 -0.654977 -1.112384 5 1 0 0.020622 -1.261806 -1.926975 6 6 0 1.415614 -1.133681 -0.218033 7 6 0 1.365912 1.152922 -0.113561 8 8 0 1.818858 -2.233338 0.002869 9 8 0 1.731076 2.242998 0.201401 10 6 0 -1.369463 -1.399529 0.171852 11 6 0 -2.334077 -0.768059 -0.574727 12 6 0 -2.387621 0.629216 -0.569167 13 6 0 -1.478421 1.324984 0.195776 14 1 0 -1.206062 -2.454560 0.054066 15 1 0 -2.892949 -1.314684 -1.310141 16 1 0 -2.955367 1.134058 -1.327612 17 1 0 -1.386388 2.389621 0.087712 18 6 0 -0.927846 -0.803678 1.499605 19 1 0 0.056838 -1.139941 1.783767 20 1 0 -1.612311 -1.200903 2.241095 21 6 0 -1.022954 0.749480 1.525409 22 1 0 -0.097301 1.197763 1.851602 23 1 0 -1.773529 1.040903 2.252699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.311790 0.000000 3 H 3.279934 1.063360 0.000000 4 C 2.308056 1.372571 2.179542 0.000000 5 H 3.278819 2.179372 2.636929 1.063337 0.000000 6 C 1.396275 2.313227 3.305299 1.482083 2.209729 7 C 1.396158 1.482684 2.213066 2.308410 3.305932 8 O 2.269874 3.478954 4.441091 2.436515 2.811018 9 O 2.268143 2.436645 2.815451 3.474635 4.442892 10 C 3.592487 2.969605 3.679712 2.260331 2.521186 11 C 4.446912 3.071847 3.398926 2.725120 2.759886 12 C 4.477142 2.744422 2.790484 3.058979 3.349514 13 C 3.667731 2.269254 2.501750 2.986691 3.666699 14 H 3.997669 3.687483 4.430489 2.640877 2.617621 15 H 5.291077 3.801890 3.974031 3.300684 2.978620 16 H 5.314766 3.304021 2.995189 3.751537 3.867288 17 H 4.106072 2.645419 2.569419 3.697739 4.401314 18 C 3.158601 3.224318 4.082745 2.905098 3.584819 19 H 2.580161 3.405345 4.402986 2.949628 3.712919 20 H 4.159291 4.274527 5.076066 3.916146 4.476939 21 C 3.243252 2.909335 3.560177 3.282487 4.129562 22 H 2.758415 2.979051 3.687649 3.522047 4.510104 23 H 4.263381 3.927323 4.459540 4.318105 5.098149 6 7 8 9 10 6 C 0.000000 7 C 2.289528 0.000000 8 O 1.191910 3.418402 0.000000 9 O 3.417222 1.191978 4.481597 0.000000 10 C 2.824772 3.752165 3.299876 4.783536 0.000000 11 C 3.784322 4.194373 4.441569 5.118038 1.373541 12 C 4.206625 3.817180 5.120147 4.490182 2.387795 13 C 3.819909 2.866274 4.854989 3.338211 2.726796 14 H 2.948210 4.433630 3.033431 5.542160 1.074087 15 H 4.448503 5.065450 4.976851 6.026896 2.127091 16 H 5.047700 4.488623 5.991891 5.052759 3.344032 17 H 4.512023 3.024086 5.626061 3.122981 3.790122 18 C 2.924207 3.419345 3.439264 4.247051 1.520852 19 H 2.419403 3.251268 2.733465 4.092827 2.167946 20 H 3.901301 4.467069 4.224749 5.215270 2.092891 21 C 3.540127 2.925008 4.392179 3.401217 2.563284 22 H 3.465246 2.450484 4.343033 2.675565 3.344530 23 H 4.583007 3.932915 5.356084 4.234987 3.232476 11 12 13 14 15 11 C 0.000000 12 C 1.398312 0.000000 13 C 2.388860 1.376908 0.000000 14 H 2.124166 3.360680 3.791993 0.000000 15 H 1.073299 2.140828 3.352093 2.450707 0.000000 16 H 2.137963 1.073517 2.130383 4.224604 2.449600 17 H 3.362720 2.129081 1.074058 4.847653 4.236225 18 C 2.506314 2.909287 2.556229 2.211877 3.466617 19 H 3.378945 3.826434 3.309772 2.512967 4.278323 20 H 2.938903 3.442095 3.252900 2.553388 3.776805 21 C 2.903884 2.502804 1.518742 3.530474 3.974670 22 H 3.841185 3.380671 2.159962 4.218998 4.911686 23 H 3.403071 2.917109 2.097313 4.168244 4.415396 16 17 18 19 20 16 H 0.000000 17 H 2.457900 0.000000 18 C 3.982313 3.521486 0.000000 19 H 4.891332 4.173406 1.078621 0.000000 20 H 4.471187 4.192847 1.084475 1.731740 0.000000 21 C 3.467254 2.211135 1.556282 2.191486 2.159524 22 H 4.275512 2.488691 2.195330 2.343762 2.863662 23 H 3.771477 2.579939 2.164441 2.885519 2.247625 21 22 23 21 C 0.000000 22 H 1.078978 0.000000 23 H 1.085007 1.730671 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.975038 -0.041796 0.391603 2 6 0 -0.370686 -0.674659 -1.147848 3 1 0 -0.053711 -1.288563 -1.956169 4 6 0 -0.404275 0.697377 -1.129399 5 1 0 -0.105347 1.347553 -1.915910 6 6 0 -1.475135 1.121618 -0.196743 7 6 0 -1.409039 -1.166912 -0.210905 8 8 0 -1.882379 2.205510 0.086061 9 8 0 -1.762585 -2.274359 0.052492 10 6 0 1.313388 1.387240 0.167836 11 6 0 2.271436 0.802001 -0.623528 12 6 0 2.334170 -0.593287 -0.690699 13 6 0 1.440452 -1.334038 0.049863 14 1 0 1.141455 2.445719 0.106825 15 1 0 2.816260 1.389754 -1.337450 16 1 0 2.894403 -1.054334 -1.481909 17 1 0 1.353848 -2.392349 -0.111624 18 6 0 0.894514 0.720719 1.469099 19 1 0 -0.088222 1.034781 1.783773 20 1 0 1.586802 1.084240 2.220549 21 6 0 1.000111 -0.830982 1.413539 22 1 0 0.082115 -1.302140 1.728952 23 1 0 1.762794 -1.153970 2.114419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2017290 0.8960101 0.6836084 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.2117137848 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999526 0.021486 0.000675 0.022043 Ang= 3.53 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603393333 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000585196 -0.000407409 -0.000140357 2 6 0.000017678 0.000155682 0.000637004 3 1 -0.000008577 0.000235044 0.000287800 4 6 -0.000006528 -0.000929140 0.000061935 5 1 -0.000237600 -0.000150793 0.000122927 6 6 -0.000672323 -0.000865560 0.000830708 7 6 0.001029241 0.001688897 -0.001343511 8 8 -0.000046867 0.001897945 -0.000382743 9 8 -0.000839762 -0.001566773 0.000469545 10 6 -0.000910485 0.001334306 -0.001890800 11 6 0.000899458 -0.000019185 0.003365020 12 6 0.006182154 0.001864373 0.002662874 13 6 -0.003592635 -0.002564176 -0.003659712 14 1 0.000180460 0.000061638 -0.000001895 15 1 0.001109188 -0.000070701 -0.000388423 16 1 -0.000446974 0.000512569 0.001160358 17 1 -0.000294920 -0.000131450 -0.000340552 18 6 -0.001271155 -0.000850826 0.000156317 19 1 -0.000285654 -0.000898409 -0.000485978 20 1 0.000236653 -0.000239569 0.000483233 21 6 -0.000658679 0.000611303 -0.001004678 22 1 0.000306478 0.000522902 -0.000448712 23 1 -0.000103954 -0.000190668 -0.000150362 ------------------------------------------------------------------- Cartesian Forces: Max 0.006182154 RMS 0.001354109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006803364 RMS 0.000673045 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 27 28 29 32 34 35 36 38 40 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 --- -0.07086 -0.00013 0.00202 0.00517 0.01244 Eigenvalues --- 0.01661 0.01932 0.02019 0.02085 0.02255 Eigenvalues --- 0.02432 0.02987 0.03112 0.03208 0.03439 Eigenvalues --- 0.03621 0.03780 0.04771 0.04888 0.05231 Eigenvalues --- 0.05365 0.06429 0.06868 0.07062 0.07147 Eigenvalues --- 0.07406 0.07926 0.08673 0.09468 0.09581 Eigenvalues --- 0.10818 0.10921 0.11856 0.14553 0.15429 Eigenvalues --- 0.16006 0.18324 0.19094 0.19321 0.19529 Eigenvalues --- 0.23635 0.23735 0.25889 0.27812 0.29435 Eigenvalues --- 0.31268 0.32840 0.34214 0.35827 0.35832 Eigenvalues --- 0.35883 0.35893 0.36007 0.36039 0.37041 Eigenvalues --- 0.37080 0.40379 0.42277 0.43033 0.55051 Eigenvalues --- 0.56938 1.01643 1.020071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.54168 0.50613 0.19982 0.16504 -0.15786 D71 D8 D6 D78 D54 1 0.15213 -0.13128 0.12806 -0.12770 -0.12622 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04991 0.01247 0.00028 -0.07086 2 R2 0.05221 0.00749 0.00003 -0.00013 3 R3 0.00395 -0.00458 -0.00014 0.00202 4 R4 0.02889 -0.10564 -0.00039 0.00517 5 R5 0.00644 -0.00603 -0.00055 0.01244 6 R6 -0.35361 0.50613 0.00057 0.01661 7 R7 0.00395 -0.00591 -0.00041 0.01932 8 R8 0.00512 -0.00370 -0.00050 0.02019 9 R9 -0.39615 0.54168 -0.00015 0.02085 10 R10 0.00679 -0.00221 0.00010 0.02255 11 R11 0.00418 -0.00268 -0.00015 0.02432 12 R12 0.28352 0.03468 0.00043 0.02987 13 R13 0.25953 0.03223 -0.00065 0.03112 14 R14 0.04679 -0.08472 -0.00033 0.03208 15 R15 0.00128 -0.00187 0.00020 0.03439 16 R16 0.00605 -0.00601 0.00032 0.03621 17 R17 -0.23107 0.19982 -0.00055 0.03780 18 R18 -0.00046 0.00309 -0.00005 0.04771 19 R19 0.04947 -0.10307 0.00004 0.04888 20 R20 -0.00051 0.00388 -0.00048 0.05231 21 R21 0.00129 -0.00375 -0.00011 0.05365 22 R22 0.00958 0.00608 -0.00030 0.06429 23 R23 -0.00088 0.00036 0.00041 0.06868 24 R24 -0.00069 0.00242 0.00013 0.07062 25 R25 -0.17005 0.03607 0.00005 0.07147 26 R26 -0.00401 0.00088 -0.00004 0.07406 27 R27 -0.00081 0.00246 0.00056 0.07926 28 A1 0.03674 -0.02631 0.00013 0.08673 29 A2 0.02647 0.04352 0.00028 0.09468 30 A3 -0.10385 -0.00274 -0.00077 0.09581 31 A4 0.00422 -0.08690 -0.00056 0.10818 32 A5 0.01768 0.01997 -0.00025 0.10921 33 A6 0.03848 -0.00745 -0.00065 0.11856 34 A7 0.07631 -0.03054 -0.00042 0.14553 35 A8 0.02088 0.03999 -0.00038 0.15429 36 A9 0.02245 0.01201 -0.00083 0.16006 37 A10 0.01115 -0.00252 0.00136 0.18324 38 A11 -0.10012 0.00640 -0.00096 0.19094 39 A12 0.02006 -0.08603 0.00004 0.19321 40 A13 0.08293 -0.03155 0.00066 0.19529 41 A14 -0.04850 0.00058 0.00072 0.23635 42 A15 0.04745 -0.01484 0.00016 0.23735 43 A16 -0.00057 0.01398 -0.00081 0.25889 44 A17 -0.04651 -0.00205 -0.00010 0.27812 45 A18 0.04534 -0.00685 -0.00068 0.29435 46 A19 0.00083 0.00886 0.00174 0.31268 47 A20 -0.07174 0.03962 -0.00053 0.32840 48 A21 -0.05948 0.03477 -0.00047 0.34214 49 A22 0.02996 -0.05225 0.00038 0.35827 50 A23 0.02693 -0.00470 0.00003 0.35832 51 A24 0.02900 -0.07297 0.00035 0.35883 52 A25 0.04948 0.01363 0.00018 0.35893 53 A26 -0.11878 0.03446 -0.00007 0.36007 54 A27 0.03342 0.00547 0.00017 0.36039 55 A28 0.04006 0.00891 0.00059 0.37041 56 A29 -0.01468 0.00052 0.00000 0.37080 57 A30 -0.02159 -0.01547 -0.00751 0.40379 58 A31 0.04412 0.01677 0.00177 0.42277 59 A32 -0.02207 -0.01566 0.00152 0.43033 60 A33 -0.01653 -0.00360 0.00031 0.55051 61 A34 0.01219 -0.04948 0.00034 0.56938 62 A35 0.06106 -0.02114 -0.00187 1.01643 63 A36 0.01513 -0.06739 -0.00046 1.02007 64 A37 0.04878 0.00731 0.000001000.00000 65 A38 -0.12064 0.03617 0.000001000.00000 66 A39 0.03494 0.01360 0.000001000.00000 67 A40 0.00137 -0.00553 0.000001000.00000 68 A41 -0.00305 -0.02211 0.000001000.00000 69 A42 0.03494 0.02235 0.000001000.00000 70 A43 0.00767 0.00070 0.000001000.00000 71 A44 -0.04260 0.00155 0.000001000.00000 72 A45 0.00255 0.00064 0.000001000.00000 73 A46 -0.07332 0.06669 0.000001000.00000 74 A47 0.02959 0.02726 0.000001000.00000 75 A48 0.00210 -0.00571 0.000001000.00000 76 A49 0.00272 -0.01427 0.000001000.00000 77 A50 -0.03663 -0.00201 0.000001000.00000 78 A51 0.00139 -0.00718 0.000001000.00000 79 A52 0.00134 -0.00052 0.000001000.00000 80 A53 -0.07605 0.06294 0.000001000.00000 81 D1 -0.13633 0.03288 0.000001000.00000 82 D2 -0.07104 0.04371 0.000001000.00000 83 D3 0.14033 -0.03418 0.000001000.00000 84 D4 0.07097 -0.04248 0.000001000.00000 85 D5 -0.00132 -0.00101 0.000001000.00000 86 D6 -0.15473 0.12806 0.000001000.00000 87 D7 -0.04858 0.09630 0.000001000.00000 88 D8 0.15880 -0.13128 0.000001000.00000 89 D9 0.00538 -0.00221 0.000001000.00000 90 D10 0.11154 -0.03397 0.000001000.00000 91 D11 0.04971 -0.10195 0.000001000.00000 92 D12 -0.10371 0.02712 0.000001000.00000 93 D13 0.00245 -0.00464 0.000001000.00000 94 D14 0.02187 -0.11417 0.000001000.00000 95 D15 0.09946 -0.10480 0.000001000.00000 96 D16 -0.08649 0.02026 0.000001000.00000 97 D17 -0.00890 0.02964 0.000001000.00000 98 D18 -0.00992 0.00539 0.000001000.00000 99 D19 0.06766 0.01477 0.000001000.00000 100 D20 0.09874 0.00535 0.000001000.00000 101 D21 0.03513 0.01233 0.000001000.00000 102 D22 -0.01973 0.01962 0.000001000.00000 103 D23 0.05900 -0.00474 0.000001000.00000 104 D24 -0.00461 0.00223 0.000001000.00000 105 D25 -0.05947 0.00953 0.000001000.00000 106 D26 -0.00026 -0.01240 0.000001000.00000 107 D27 -0.06387 -0.00542 0.000001000.00000 108 D28 -0.11873 0.00187 0.000001000.00000 109 D29 0.07665 -0.01666 0.000001000.00000 110 D30 0.00433 -0.02935 0.000001000.00000 111 D31 -0.02879 0.11256 0.000001000.00000 112 D32 -0.10110 0.09988 0.000001000.00000 113 D33 0.02740 -0.00447 0.000001000.00000 114 D34 -0.04492 -0.01716 0.000001000.00000 115 D35 -0.06434 0.01236 0.000001000.00000 116 D36 -0.00260 0.01431 0.000001000.00000 117 D37 0.04602 0.00082 0.000001000.00000 118 D38 -0.09843 0.00553 0.000001000.00000 119 D39 -0.03669 0.00748 0.000001000.00000 120 D40 0.01193 -0.00601 0.000001000.00000 121 D41 -0.00719 0.01302 0.000001000.00000 122 D42 0.05455 0.01497 0.000001000.00000 123 D43 0.10317 0.00148 0.000001000.00000 124 D44 -0.02255 -0.00173 0.000001000.00000 125 D45 0.06083 0.01238 0.000001000.00000 126 D46 0.02435 0.00594 0.000001000.00000 127 D47 -0.06369 -0.00465 0.000001000.00000 128 D48 0.05668 0.02436 0.000001000.00000 129 D49 -0.06371 -0.02557 0.000001000.00000 130 D50 0.04162 -0.01608 0.000001000.00000 131 D51 0.05740 -0.04773 0.000001000.00000 132 D52 -0.01759 0.01830 0.000001000.00000 133 D53 -0.00181 -0.01335 0.000001000.00000 134 D54 0.07042 -0.12622 0.000001000.00000 135 D55 0.08621 -0.15786 0.000001000.00000 136 D56 -0.00950 0.01287 0.000001000.00000 137 D57 -0.01754 0.02758 0.000001000.00000 138 D58 -0.03775 0.02852 0.000001000.00000 139 D59 -0.03291 0.11033 0.000001000.00000 140 D60 -0.04095 0.12504 0.000001000.00000 141 D61 -0.06116 0.12598 0.000001000.00000 142 D62 0.04596 -0.03011 0.000001000.00000 143 D63 0.03792 -0.01540 0.000001000.00000 144 D64 0.01771 -0.01446 0.000001000.00000 145 D65 0.00181 -0.01740 0.000001000.00000 146 D66 0.02246 -0.02837 0.000001000.00000 147 D67 -0.01469 0.01187 0.000001000.00000 148 D68 0.00597 0.00089 0.000001000.00000 149 D69 -0.06926 0.05130 0.000001000.00000 150 D70 0.01984 -0.00220 0.000001000.00000 151 D71 -0.06967 0.15213 0.000001000.00000 152 D72 -0.08944 0.06421 0.000001000.00000 153 D73 -0.00034 0.01072 0.000001000.00000 154 D74 -0.08985 0.16504 0.000001000.00000 155 D75 0.06277 -0.03802 0.000001000.00000 156 D76 0.03871 -0.02386 0.000001000.00000 157 D77 0.04289 -0.03546 0.000001000.00000 158 D78 0.05600 -0.12770 0.000001000.00000 159 D79 0.03194 -0.11354 0.000001000.00000 160 D80 0.03612 -0.12514 0.000001000.00000 161 D81 -0.02460 0.01865 0.000001000.00000 162 D82 -0.04866 0.03281 0.000001000.00000 163 D83 -0.04448 0.02121 0.000001000.00000 164 D84 -0.07132 0.05997 0.000001000.00000 165 D85 -0.06981 0.03118 0.000001000.00000 166 D86 -0.08510 0.03320 0.000001000.00000 167 D87 0.00068 -0.00434 0.000001000.00000 168 D88 0.00376 -0.01656 0.000001000.00000 169 D89 0.02252 -0.01035 0.000001000.00000 170 D90 -0.00426 0.00733 0.000001000.00000 171 D91 -0.00118 -0.00488 0.000001000.00000 172 D92 0.01758 0.00132 0.000001000.00000 173 D93 -0.01757 0.00945 0.000001000.00000 174 D94 -0.01449 -0.00277 0.000001000.00000 175 D95 0.00426 0.00344 0.000001000.00000 176 D96 0.06018 -0.04700 0.000001000.00000 177 D97 0.07255 -0.01683 0.000001000.00000 178 D98 0.05513 -0.02689 0.000001000.00000 RFO step: Lambda0=1.140763370D-06 Lambda=-3.64693964D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05518721 RMS(Int)= 0.00274263 Iteration 2 RMS(Cart)= 0.00308498 RMS(Int)= 0.00097920 Iteration 3 RMS(Cart)= 0.00000900 RMS(Int)= 0.00097916 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63858 -0.00030 0.00000 -0.00190 -0.00180 2.63677 R2 2.63836 0.00015 0.00000 -0.00280 -0.00356 2.63480 R3 2.00946 -0.00006 0.00000 -0.00004 -0.00004 2.00942 R4 2.59378 0.00011 0.00000 0.00111 0.00095 2.59474 R5 2.80187 -0.00058 0.00000 -0.00034 -0.00020 2.80166 R6 4.28827 -0.00060 0.00000 -0.01758 -0.01894 4.26933 R7 2.00942 0.00006 0.00000 0.00011 0.00011 2.00952 R8 2.80073 -0.00064 0.00000 -0.00522 -0.00481 2.79592 R9 4.27141 -0.00085 0.00000 -0.01159 -0.01118 4.26022 R10 2.25238 -0.00134 0.00000 -0.00185 -0.00295 2.24944 R11 2.25251 -0.00133 0.00000 -0.00080 -0.00003 2.25248 R12 5.16550 -0.00027 0.00000 -0.12494 -0.12393 5.04157 R13 5.05608 -0.00020 0.00000 -0.11948 -0.11929 4.93680 R14 2.59562 -0.00329 0.00000 -0.01855 -0.01822 2.57740 R15 2.02973 -0.00003 0.00000 0.00002 0.00002 2.02975 R16 2.87399 -0.00129 0.00000 -0.00431 -0.00529 2.86870 R17 2.64243 0.00010 0.00000 -0.00042 0.00020 2.64262 R18 2.02824 -0.00028 0.00000 -0.00105 -0.00105 2.02719 R19 2.60198 -0.00680 0.00000 -0.03125 -0.03096 2.57102 R20 2.02865 -0.00034 0.00000 -0.00141 -0.00141 2.02725 R21 2.02968 -0.00012 0.00000 -0.00065 -0.00065 2.02902 R22 2.87001 -0.00085 0.00000 -0.00408 -0.00436 2.86564 R23 2.03830 -0.00034 0.00000 -0.00283 -0.00226 2.03604 R24 2.04936 0.00027 0.00000 0.00053 0.00053 2.04989 R25 2.94095 0.00055 0.00000 0.00700 0.00698 2.94792 R26 2.03897 0.00020 0.00000 0.00221 0.00159 2.04056 R27 2.05037 -0.00008 0.00000 -0.00010 -0.00010 2.05027 A1 1.92249 0.00033 0.00000 0.00317 0.00322 1.92571 A2 2.20758 0.00003 0.00000 0.00469 0.00469 2.21227 A3 2.09145 -0.00013 0.00000 -0.00478 -0.00495 2.08649 A4 1.56634 -0.00004 0.00000 -0.02083 -0.01996 1.54638 A5 1.88204 0.00018 0.00000 -0.00053 0.00002 1.88206 A6 1.87852 -0.00031 0.00000 0.00454 0.00358 1.88211 A7 1.70010 0.00019 0.00000 0.02049 0.01959 1.71968 A8 2.20730 -0.00019 0.00000 0.00260 0.00253 2.20983 A9 1.88838 0.00006 0.00000 0.00102 0.00024 1.88862 A10 1.86942 -0.00002 0.00000 -0.00636 -0.00737 1.86205 A11 2.08697 0.00019 0.00000 0.00506 0.00589 2.09286 A12 1.59505 0.00009 0.00000 0.01021 0.01094 1.60599 A13 1.67151 -0.00019 0.00000 -0.02497 -0.02508 1.64644 A14 1.86016 -0.00018 0.00000 0.00118 0.00105 1.86121 A15 2.13579 0.00004 0.00000 -0.00353 -0.00583 2.12996 A16 2.28695 0.00015 0.00000 0.00207 0.00442 2.29137 A17 1.86405 -0.00040 0.00000 0.00046 -0.00028 1.86377 A18 2.13307 0.00012 0.00000 -0.00250 -0.00219 2.13088 A19 2.28606 0.00028 0.00000 0.00190 0.00191 2.28797 A20 1.08560 0.00043 0.00000 -0.04463 -0.04654 1.03907 A21 1.15530 0.00031 0.00000 0.09363 0.09208 1.24738 A22 1.64019 -0.00055 0.00000 -0.00541 -0.00432 1.63587 A23 1.71785 -0.00025 0.00000 -0.00080 0.00016 1.71802 A24 1.71934 0.00084 0.00000 -0.01555 -0.01797 1.70136 A25 2.09303 0.00069 0.00000 0.00248 0.00256 2.09558 A26 2.09247 -0.00060 0.00000 0.00974 0.00977 2.10225 A27 2.02239 -0.00009 0.00000 -0.00322 -0.00346 2.01893 A28 2.07616 0.00039 0.00000 0.00545 0.00489 2.08106 A29 2.09899 -0.00063 0.00000 -0.01000 -0.00974 2.08925 A30 2.08484 0.00015 0.00000 0.00231 0.00260 2.08744 A31 2.07357 0.00098 0.00000 0.00295 0.00227 2.07584 A32 2.07986 0.00022 0.00000 0.00539 0.00564 2.08550 A33 2.09912 -0.00109 0.00000 -0.00350 -0.00329 2.09584 A34 1.64872 -0.00011 0.00000 0.00808 0.00948 1.65820 A35 1.71388 -0.00011 0.00000 -0.00286 -0.00284 1.71104 A36 1.71758 0.00037 0.00000 0.00637 0.00420 1.72178 A37 2.09620 0.00014 0.00000 0.00075 0.00072 2.09692 A38 2.08624 -0.00040 0.00000 -0.01462 -0.01494 2.07130 A39 2.02417 0.00020 0.00000 0.00890 0.00950 2.03367 A40 1.95298 -0.00009 0.00000 -0.01249 -0.01450 1.93847 A41 1.84434 0.00039 0.00000 0.01529 0.01667 1.86101 A42 1.96897 -0.00076 0.00000 -0.00869 -0.01072 1.95824 A43 1.85653 -0.00013 0.00000 -0.00404 -0.00450 1.85203 A44 1.94180 0.00031 0.00000 0.00259 0.00540 1.94719 A45 1.89193 0.00033 0.00000 0.00914 0.00937 1.90130 A46 2.14306 -0.00029 0.00000 0.03751 0.03334 2.17640 A47 1.96274 0.00024 0.00000 0.00285 0.00130 1.96404 A48 1.94391 -0.00026 0.00000 -0.01454 -0.01490 1.92901 A49 1.85210 -0.00004 0.00000 -0.00398 -0.00327 1.84883 A50 1.94682 -0.00001 0.00000 0.01208 0.01260 1.95941 A51 1.89805 -0.00018 0.00000 -0.00531 -0.00503 1.89302 A52 1.85379 0.00025 0.00000 0.00856 0.00907 1.86286 A53 2.16772 -0.00005 0.00000 -0.00547 -0.01050 2.15722 D1 -0.11848 -0.00006 0.00000 0.03785 0.03808 -0.08040 D2 3.04631 -0.00024 0.00000 0.04866 0.04930 3.09561 D3 0.11067 0.00009 0.00000 -0.04475 -0.04510 0.06558 D4 -3.03547 -0.00028 0.00000 -0.07215 -0.07297 -3.10844 D5 -0.01610 0.00003 0.00000 -0.03475 -0.03477 -0.05087 D6 2.64988 0.00022 0.00000 -0.01429 -0.01369 2.63619 D7 -1.84897 0.00002 0.00000 -0.04445 -0.04455 -1.89352 D8 -2.67953 -0.00012 0.00000 -0.03178 -0.03259 -2.71212 D9 -0.01356 0.00007 0.00000 -0.01132 -0.01150 -0.02506 D10 1.77079 -0.00012 0.00000 -0.04149 -0.04237 1.72842 D11 1.78599 -0.00027 0.00000 -0.05654 -0.05623 1.72977 D12 -1.83122 -0.00008 0.00000 -0.03607 -0.03514 -1.86636 D13 -0.04688 -0.00028 0.00000 -0.06624 -0.06600 -0.11288 D14 -2.75875 -0.00026 0.00000 0.03401 0.03355 -2.72520 D15 0.38795 0.00016 0.00000 0.06474 0.06490 0.45285 D16 -0.05775 -0.00009 0.00000 0.03424 0.03454 -0.02321 D17 3.08895 0.00033 0.00000 0.06497 0.06589 -3.12835 D18 1.88420 -0.00030 0.00000 0.04713 0.04630 1.93051 D19 -1.25229 0.00011 0.00000 0.07785 0.07766 -1.17463 D20 1.27419 0.00033 0.00000 0.05878 0.05899 1.33317 D21 -0.84292 0.00023 0.00000 0.05677 0.05671 -0.78621 D22 -2.90146 -0.00004 0.00000 0.04667 0.04651 -2.85494 D23 -0.96856 0.00039 0.00000 0.06098 0.06102 -0.90754 D24 -3.08566 0.00030 0.00000 0.05897 0.05874 -3.02692 D25 1.13898 0.00002 0.00000 0.04888 0.04855 1.18753 D26 -2.91338 0.00021 0.00000 0.05231 0.05217 -2.86121 D27 1.25270 0.00011 0.00000 0.05030 0.04989 1.30259 D28 -0.80584 -0.00016 0.00000 0.04021 0.03969 -0.76614 D29 0.08005 -0.00003 0.00000 -0.01554 -0.01555 0.06450 D30 -3.08752 0.00018 0.00000 -0.02775 -0.02841 -3.11593 D31 2.78446 0.00004 0.00000 0.00259 0.00294 2.78740 D32 -0.38310 0.00024 0.00000 -0.00963 -0.00992 -0.39303 D33 -1.84244 0.00006 0.00000 0.00075 0.00187 -1.84057 D34 1.27318 0.00027 0.00000 -0.01147 -0.01100 1.26218 D35 1.05396 -0.00073 0.00000 0.04944 0.04881 1.10277 D36 -3.11652 -0.00018 0.00000 0.05068 0.05054 -3.06599 D37 -1.05843 -0.00013 0.00000 0.04329 0.04265 -1.01578 D38 -1.19783 -0.00055 0.00000 0.04417 0.04363 -1.15420 D39 0.91487 -0.00001 0.00000 0.04541 0.04535 0.96022 D40 2.97297 0.00004 0.00000 0.03802 0.03746 3.01043 D41 2.99250 -0.00074 0.00000 0.03988 0.03853 3.03103 D42 -1.17799 -0.00019 0.00000 0.04112 0.04025 -1.13773 D43 0.88011 -0.00014 0.00000 0.03373 0.03237 0.91247 D44 1.39064 0.00023 0.00000 -0.04852 -0.04772 1.34292 D45 -1.72148 -0.00001 0.00000 -0.03473 -0.03330 -1.75478 D46 -1.48214 0.00013 0.00000 -0.06178 -0.06127 -1.54341 D47 1.65368 -0.00034 0.00000 -0.09654 -0.09669 1.55699 D48 1.01440 -0.00051 0.00000 0.15388 0.15575 1.17015 D49 -0.85639 0.00044 0.00000 0.14663 0.14749 -0.70890 D50 -1.18113 -0.00012 0.00000 0.01470 0.01574 -1.16540 D51 1.72952 -0.00057 0.00000 0.00409 0.00540 1.73491 D52 -2.96297 0.00037 0.00000 0.01842 0.01767 -2.94530 D53 -0.05232 -0.00007 0.00000 0.00781 0.00733 -0.04499 D54 0.60233 0.00041 0.00000 -0.00486 -0.00612 0.59621 D55 -2.77021 -0.00003 0.00000 -0.01547 -0.01645 -2.78666 D56 -1.00587 0.00008 0.00000 0.08640 0.08514 -0.92073 D57 -3.01926 0.00005 0.00000 0.08862 0.08830 -2.93097 D58 1.19967 -0.00018 0.00000 0.07265 0.07235 1.27202 D59 -2.74434 0.00037 0.00000 0.09982 0.09893 -2.64541 D60 1.52546 0.00034 0.00000 0.10204 0.10209 1.62754 D61 -0.53880 0.00010 0.00000 0.08608 0.08614 -0.45266 D62 0.80445 0.00021 0.00000 0.07627 0.07491 0.87936 D63 -1.20894 0.00019 0.00000 0.07850 0.07806 -1.13088 D64 3.00999 -0.00005 0.00000 0.06253 0.06211 3.07211 D65 -0.01083 -0.00011 0.00000 -0.03330 -0.03314 -0.04397 D66 2.86826 0.00019 0.00000 -0.01351 -0.01337 2.85489 D67 -2.92338 0.00044 0.00000 -0.02111 -0.02115 -2.94453 D68 -0.04429 0.00073 0.00000 -0.00133 -0.00138 -0.04567 D69 1.17363 0.00026 0.00000 0.00805 0.00704 1.18067 D70 2.95662 0.00009 0.00000 0.00978 0.00965 2.96628 D71 -0.61165 -0.00002 0.00000 -0.00124 -0.00032 -0.61197 D72 -1.70249 -0.00024 0.00000 -0.01334 -0.01423 -1.71672 D73 0.08050 -0.00041 0.00000 -0.01161 -0.01162 0.06888 D74 2.79541 -0.00052 0.00000 -0.02263 -0.02159 2.77383 D75 -1.14106 -0.00009 0.00000 0.06936 0.06860 -1.07246 D76 1.05895 -0.00012 0.00000 0.07616 0.07457 1.13353 D77 3.06898 0.00003 0.00000 0.07674 0.07604 -3.13816 D78 0.60483 -0.00010 0.00000 0.07903 0.07842 0.68325 D79 2.80484 -0.00013 0.00000 0.08584 0.08439 2.88924 D80 -1.46831 0.00001 0.00000 0.08641 0.08586 -1.38245 D81 -2.94639 -0.00021 0.00000 0.06682 0.06699 -2.87940 D82 -0.74637 -0.00024 0.00000 0.07362 0.07297 -0.67341 D83 1.26366 -0.00010 0.00000 0.07420 0.07443 1.33809 D84 0.32055 0.00005 0.00000 -0.15036 -0.15170 0.16885 D85 2.32648 0.00040 0.00000 -0.14085 -0.14183 2.18466 D86 -1.89969 0.00088 0.00000 -0.13089 -0.13035 -2.03005 D87 -0.04388 0.00019 0.00000 -0.11191 -0.11156 -0.15544 D88 -2.24232 0.00036 0.00000 -0.10432 -0.10267 -2.34498 D89 2.00213 0.00017 0.00000 -0.11853 -0.11803 1.88410 D90 2.16763 -0.00028 0.00000 -0.13357 -0.13509 2.03254 D91 -0.03081 -0.00012 0.00000 -0.12597 -0.12620 -0.15701 D92 -2.06955 -0.00030 0.00000 -0.14018 -0.14156 -2.21111 D93 -2.08008 -0.00006 0.00000 -0.13150 -0.13177 -2.21184 D94 2.00467 0.00010 0.00000 -0.12391 -0.12287 1.88180 D95 -0.03407 -0.00009 0.00000 -0.13811 -0.13823 -0.17230 D96 -0.46623 -0.00016 0.00000 -0.13936 -0.13910 -0.60533 D97 1.74254 -0.00006 0.00000 -0.13753 -0.13931 1.60323 D98 -2.47521 -0.00013 0.00000 -0.13217 -0.13280 -2.60801 Item Value Threshold Converged? Maximum Force 0.006803 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.278627 0.001800 NO RMS Displacement 0.054984 0.001200 NO Predicted change in Energy=-2.327833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.941097 -0.076094 0.405698 2 6 0 0.321385 0.718070 -1.037161 3 1 0 0.022192 1.406761 -1.790071 4 6 0 0.318904 -0.651932 -1.128957 5 1 0 -0.023374 -1.231818 -1.951991 6 6 0 1.388359 -1.176081 -0.251135 7 6 0 1.373726 1.106283 -0.067676 8 8 0 1.756627 -2.288175 -0.040045 9 8 0 1.718445 2.176667 0.327572 10 6 0 -1.357335 -1.385930 0.187798 11 6 0 -2.325562 -0.770816 -0.550034 12 6 0 -2.375995 0.626333 -0.581607 13 6 0 -1.487851 1.334204 0.167489 14 1 0 -1.189694 -2.441627 0.082487 15 1 0 -2.889729 -1.337718 -1.264958 16 1 0 -2.945135 1.117069 -1.347177 17 1 0 -1.399538 2.396452 0.038309 18 6 0 -0.872257 -0.769332 1.487408 19 1 0 0.149875 -1.044240 1.688702 20 1 0 -1.464868 -1.211658 2.281039 21 6 0 -1.065593 0.778390 1.513722 22 1 0 -0.189679 1.294001 1.878316 23 1 0 -1.873556 1.012111 2.199067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.309979 0.000000 3 H 3.271460 1.063337 0.000000 4 C 2.306136 1.373075 2.182504 0.000000 5 H 3.279259 2.181246 2.643935 1.063394 0.000000 6 C 1.395321 2.311726 3.302395 1.479539 2.211110 7 C 1.394277 1.482576 2.209881 2.308741 3.311985 8 O 2.264071 3.477308 4.441104 2.435173 2.817770 9 O 2.265084 2.437576 2.820362 3.475796 4.455122 10 C 3.555672 2.957269 3.689740 2.254413 2.526242 11 C 4.427238 3.075777 3.433873 2.709703 2.734607 12 C 4.483911 2.737116 2.796561 3.032497 3.296286 13 C 3.715288 2.259233 2.473365 2.981588 3.636118 14 H 3.937266 3.677044 4.448059 2.635617 2.638757 15 H 5.264947 3.819609 4.035740 3.283920 2.949444 16 H 5.326488 3.305369 3.014151 3.718997 3.797335 17 H 4.172326 2.633473 2.518686 3.688929 4.361131 18 C 3.092836 3.163952 4.034512 2.877154 3.572669 19 H 2.406633 3.250458 4.257414 2.849856 3.649636 20 H 4.050556 4.233792 5.063734 3.888857 4.471784 21 C 3.316330 2.904195 3.534568 3.308535 4.139845 22 H 2.930183 3.015441 3.676230 3.617872 4.591151 23 H 4.353383 3.921402 4.434279 4.318757 5.068498 6 7 8 9 10 6 C 0.000000 7 C 2.289773 0.000000 8 O 1.190350 3.416098 0.000000 9 O 3.418301 1.191962 4.480113 0.000000 10 C 2.788465 3.706088 3.250034 4.708721 0.000000 11 C 3.747904 4.176231 4.384830 5.080535 1.363900 12 C 4.186678 3.815087 5.085884 4.471531 2.383034 13 C 3.840489 2.880255 4.867375 3.318991 2.723338 14 H 2.891239 4.379650 2.952858 5.463147 1.074100 15 H 4.399545 5.058031 4.898204 6.010185 2.112121 16 H 5.023845 4.504420 5.950702 5.067200 3.338002 17 H 4.540831 3.060517 5.649181 3.139076 3.785570 18 C 2.880687 3.313708 3.398680 4.090949 1.518052 19 H 2.305253 3.034374 2.667882 3.832405 2.154333 20 H 3.814980 4.352807 4.113922 5.042842 2.103234 21 C 3.599522 2.925510 4.447802 3.333616 2.554891 22 H 3.622992 2.503270 4.505574 2.612440 3.376877 23 H 4.629445 3.961292 5.392935 4.214398 3.172111 11 12 13 14 15 11 C 0.000000 12 C 1.398415 0.000000 13 C 2.376491 1.360525 0.000000 14 H 2.117047 3.355698 3.788538 0.000000 15 H 1.072744 2.142053 3.340110 2.433997 0.000000 16 H 2.140892 1.072772 2.113064 4.217799 2.456789 17 H 3.351904 2.114495 1.073713 4.842829 4.226489 18 C 2.502653 2.913749 2.558516 2.207066 3.459593 19 H 3.348804 3.784857 3.263928 2.515365 4.248463 20 H 2.991674 3.521805 3.308933 2.534201 3.823640 21 C 2.871698 2.476020 1.516434 3.525952 3.940362 22 H 3.836971 3.358121 2.147974 4.263794 4.908807 23 H 3.307673 2.851915 2.092802 4.108027 4.307410 16 17 18 19 20 16 H 0.000000 17 H 2.438292 0.000000 18 C 3.986253 3.521378 0.000000 19 H 4.844266 4.118597 1.077426 0.000000 20 H 4.558302 4.248831 1.084754 1.728088 0.000000 21 C 3.439785 2.215059 1.559973 2.197717 2.169905 22 H 4.245898 2.462678 2.208181 2.370363 2.840179 23 H 3.706096 2.609592 2.163931 2.929731 2.262498 21 22 23 21 C 0.000000 22 H 1.079819 0.000000 23 H 1.084955 1.737177 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.990158 -0.105116 0.353026 2 6 0 -0.338350 -0.662882 -1.162370 3 1 0 -0.004986 -1.259523 -1.976971 4 6 0 -0.418695 0.707368 -1.126377 5 1 0 -0.118886 1.380621 -1.892962 6 6 0 -1.509977 1.082367 -0.200355 7 6 0 -1.357130 -1.202107 -0.229978 8 8 0 -1.942329 2.145833 0.114359 9 8 0 -1.633709 -2.323366 0.065073 10 6 0 1.221922 1.416157 0.247802 11 6 0 2.218820 0.931668 -0.546987 12 6 0 2.352540 -0.450938 -0.708500 13 6 0 1.514887 -1.277521 -0.025767 14 1 0 0.990468 2.465005 0.241631 15 1 0 2.741824 1.595408 -1.207817 16 1 0 2.943394 -0.833355 -1.518123 17 1 0 1.489219 -2.326622 -0.252897 18 6 0 0.785897 0.653641 1.485918 19 1 0 -0.249081 0.846458 1.715024 20 1 0 1.357807 1.055537 2.315429 21 6 0 1.071775 -0.875343 1.367601 22 1 0 0.231492 -1.474487 1.685342 23 1 0 1.898182 -1.122303 2.025772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2082101 0.9075375 0.6892182 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.0243622531 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999647 -0.015514 0.002998 -0.021355 Ang= -3.04 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602620337 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000537275 -0.000043806 0.000433134 2 6 0.001306257 -0.000551652 -0.002249846 3 1 -0.000378092 -0.000237766 -0.000120912 4 6 0.000850161 0.001329623 -0.000648275 5 1 0.000146454 -0.000057133 0.000194183 6 6 0.001054747 0.000727330 -0.000373535 7 6 -0.001227704 0.000822191 0.001975140 8 8 0.001140131 -0.001666960 -0.001374083 9 8 0.000587884 -0.000601271 -0.001594310 10 6 0.002864016 -0.002915449 0.003444248 11 6 -0.005456309 0.001273892 -0.002755295 12 6 -0.004824061 -0.003032654 -0.005120261 13 6 0.003011318 0.003429554 0.004320623 14 1 0.000065555 -0.000051493 -0.000136988 15 1 0.000282849 0.000499364 -0.001210920 16 1 -0.000876914 -0.000547913 -0.000333669 17 1 0.000070505 0.000060753 0.000598370 18 6 0.001126543 0.001233723 0.000563005 19 1 -0.001357628 0.000576115 0.002553477 20 1 -0.000694759 0.000926423 -0.000410789 21 6 0.000935295 0.000126295 0.001180995 22 1 0.000489535 -0.001687060 0.000817258 23 1 0.000346944 0.000387898 0.000248450 ------------------------------------------------------------------- Cartesian Forces: Max 0.005456309 RMS 0.001771788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008140774 RMS 0.000909414 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 36 37 38 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 --- -0.07056 0.00085 0.00215 0.00653 0.01237 Eigenvalues --- 0.01560 0.01934 0.02011 0.02088 0.02246 Eigenvalues --- 0.02413 0.02997 0.03112 0.03187 0.03433 Eigenvalues --- 0.03692 0.03790 0.04769 0.04887 0.05217 Eigenvalues --- 0.05335 0.06386 0.06877 0.07052 0.07164 Eigenvalues --- 0.07447 0.07861 0.08819 0.09416 0.09636 Eigenvalues --- 0.10819 0.10996 0.11821 0.14574 0.15455 Eigenvalues --- 0.16020 0.18083 0.19055 0.19479 0.19719 Eigenvalues --- 0.23550 0.23673 0.25859 0.27766 0.29399 Eigenvalues --- 0.31294 0.32769 0.34197 0.35828 0.35832 Eigenvalues --- 0.35885 0.35894 0.36008 0.36040 0.37042 Eigenvalues --- 0.37080 0.40644 0.42322 0.43126 0.55010 Eigenvalues --- 0.56963 1.00847 1.026031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.54263 0.50325 0.19970 0.16246 -0.16143 D71 D8 D6 D54 D78 1 0.15024 -0.13131 0.12961 -0.12868 -0.12731 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04961 0.01294 0.00042 -0.07056 2 R2 0.05425 0.00715 -0.00073 0.00085 3 R3 0.00349 -0.00458 0.00094 0.00215 4 R4 0.02427 -0.10537 0.00168 0.00653 5 R5 0.00689 -0.00602 -0.00006 0.01237 6 R6 -0.33399 0.50325 0.00156 0.01560 7 R7 0.00348 -0.00587 0.00042 0.01934 8 R8 0.00650 -0.00446 0.00044 0.02011 9 R9 -0.38774 0.54263 -0.00006 0.02088 10 R10 0.00971 -0.00234 -0.00005 0.02246 11 R11 0.00070 -0.00232 0.00025 0.02413 12 R12 0.30176 0.02774 -0.00046 0.02997 13 R13 0.27145 0.03003 0.00000 0.03112 14 R14 0.04425 -0.08432 0.00053 0.03187 15 R15 0.00113 -0.00184 0.00033 0.03433 16 R16 0.00490 -0.00674 -0.00053 0.03692 17 R17 -0.23518 0.19970 0.00079 0.03790 18 R18 -0.00029 0.00304 -0.00021 0.04769 19 R19 0.05089 -0.10569 -0.00050 0.04887 20 R20 -0.00030 0.00378 -0.00019 0.05217 21 R21 0.00121 -0.00375 0.00038 0.05335 22 R22 0.00871 0.00703 0.00032 0.06386 23 R23 -0.00111 0.00088 -0.00050 0.06877 24 R24 -0.00067 0.00245 -0.00031 0.07052 25 R25 -0.17484 0.03621 0.00003 0.07164 26 R26 -0.00386 0.00019 0.00003 0.07447 27 R27 -0.00070 0.00247 -0.00023 0.07861 28 A1 0.03967 -0.02680 0.00010 0.08819 29 A2 0.03008 0.04285 0.00021 0.09416 30 A3 -0.10407 -0.00304 0.00107 0.09636 31 A4 0.00191 -0.08577 0.00099 0.10819 32 A5 0.01671 0.02110 -0.00033 0.10996 33 A6 0.03643 -0.00730 0.00091 0.11821 34 A7 0.07547 -0.03236 -0.00074 0.14574 35 A8 0.02389 0.03994 0.00052 0.15455 36 A9 0.02724 0.01071 0.00092 0.16020 37 A10 0.01374 -0.00321 -0.00107 0.18083 38 A11 -0.10272 0.00541 0.00027 0.19055 39 A12 0.01342 -0.08690 -0.00001 0.19479 40 A13 0.08052 -0.02995 0.00073 0.19719 41 A14 -0.05086 0.00108 -0.00050 0.23550 42 A15 0.04935 -0.01606 0.00023 0.23673 43 A16 -0.00093 0.01463 0.00156 0.25859 44 A17 -0.04496 -0.00333 0.00016 0.27766 45 A18 0.04239 -0.00579 0.00041 0.29399 46 A19 0.00015 0.00879 -0.00275 0.31294 47 A20 -0.06855 0.04110 0.00067 0.32769 48 A21 -0.07173 0.03650 0.00093 0.34197 49 A22 0.02753 -0.05130 -0.00032 0.35828 50 A23 0.02251 -0.00416 -0.00014 0.35832 51 A24 0.02992 -0.07390 -0.00044 0.35885 52 A25 0.05281 0.01293 -0.00035 0.35894 53 A26 -0.12056 0.03243 0.00005 0.36008 54 A27 0.03596 0.00490 -0.00033 0.36040 55 A28 0.04067 0.00985 -0.00079 0.37042 56 A29 -0.01374 -0.00018 -0.00011 0.37080 57 A30 -0.02352 -0.01621 0.01060 0.40644 58 A31 0.04728 0.01631 -0.00148 0.42322 59 A32 -0.02576 -0.01497 0.00066 0.43126 60 A33 -0.01786 -0.00353 -0.00107 0.55010 61 A34 0.00847 -0.05092 0.00013 0.56963 62 A35 0.06114 -0.02195 0.00034 1.00847 63 A36 0.01085 -0.06590 -0.00131 1.02603 64 A37 0.04972 0.00798 0.000001000.00000 65 A38 -0.11881 0.03730 0.000001000.00000 66 A39 0.03447 0.01369 0.000001000.00000 67 A40 0.00157 -0.00370 0.000001000.00000 68 A41 -0.00921 -0.02129 0.000001000.00000 69 A42 0.04185 0.01889 0.000001000.00000 70 A43 0.01214 -0.00102 0.000001000.00000 71 A44 -0.04612 0.00317 0.000001000.00000 72 A45 -0.00020 0.00171 0.000001000.00000 73 A46 -0.08188 0.07148 0.000001000.00000 74 A47 0.02616 0.03021 0.000001000.00000 75 A48 0.00295 -0.00627 0.000001000.00000 76 A49 0.00663 -0.01520 0.000001000.00000 77 A50 -0.03287 -0.00434 0.000001000.00000 78 A51 0.00143 -0.00768 0.000001000.00000 79 A52 -0.00352 0.00096 0.000001000.00000 80 A53 -0.06502 0.05967 0.000001000.00000 81 D1 -0.14545 0.03400 0.000001000.00000 82 D2 -0.07973 0.04315 0.000001000.00000 83 D3 0.15184 -0.03443 0.000001000.00000 84 D4 0.08249 -0.04374 0.000001000.00000 85 D5 0.00062 -0.00041 0.000001000.00000 86 D6 -0.14668 0.12961 0.000001000.00000 87 D7 -0.04163 0.09889 0.000001000.00000 88 D8 0.15612 -0.13131 0.000001000.00000 89 D9 0.00883 -0.00129 0.000001000.00000 90 D10 0.11388 -0.03201 0.000001000.00000 91 D11 0.04817 -0.10051 0.000001000.00000 92 D12 -0.09912 0.02951 0.000001000.00000 93 D13 0.00592 -0.00120 0.000001000.00000 94 D14 0.00562 -0.11346 0.000001000.00000 95 D15 0.08262 -0.10258 0.000001000.00000 96 D16 -0.09642 0.02055 0.000001000.00000 97 D17 -0.01943 0.03143 0.000001000.00000 98 D18 -0.02111 0.00557 0.000001000.00000 99 D19 0.05589 0.01644 0.000001000.00000 100 D20 0.09585 0.00630 0.000001000.00000 101 D21 0.03135 0.01340 0.000001000.00000 102 D22 -0.02244 0.02068 0.000001000.00000 103 D23 0.05464 -0.00455 0.000001000.00000 104 D24 -0.00986 0.00255 0.000001000.00000 105 D25 -0.06364 0.00983 0.000001000.00000 106 D26 -0.00492 -0.01225 0.000001000.00000 107 D27 -0.06942 -0.00515 0.000001000.00000 108 D28 -0.12321 0.00213 0.000001000.00000 109 D29 0.08005 -0.01844 0.000001000.00000 110 D30 0.00713 -0.02966 0.000001000.00000 111 D31 -0.01989 0.11178 0.000001000.00000 112 D32 -0.09281 0.10057 0.000001000.00000 113 D33 0.02988 -0.00587 0.000001000.00000 114 D34 -0.04303 -0.01708 0.000001000.00000 115 D35 -0.07087 0.01249 0.000001000.00000 116 D36 -0.00718 0.01414 0.000001000.00000 117 D37 0.04217 0.00088 0.000001000.00000 118 D38 -0.10635 0.00631 0.000001000.00000 119 D39 -0.04267 0.00796 0.000001000.00000 120 D40 0.00669 -0.00529 0.000001000.00000 121 D41 -0.01125 0.01281 0.000001000.00000 122 D42 0.05243 0.01446 0.000001000.00000 123 D43 0.10178 0.00120 0.000001000.00000 124 D44 -0.02294 0.00651 0.000001000.00000 125 D45 0.06151 0.01874 0.000001000.00000 126 D46 0.03948 0.01015 0.000001000.00000 127 D47 -0.04920 -0.00204 0.000001000.00000 128 D48 0.03943 0.03132 0.000001000.00000 129 D49 -0.08245 -0.01921 0.000001000.00000 130 D50 0.03727 -0.01641 0.000001000.00000 131 D51 0.04992 -0.04915 0.000001000.00000 132 D52 -0.01577 0.01709 0.000001000.00000 133 D53 -0.00311 -0.01566 0.000001000.00000 134 D54 0.06753 -0.12868 0.000001000.00000 135 D55 0.08019 -0.16143 0.000001000.00000 136 D56 -0.01226 0.01127 0.000001000.00000 137 D57 -0.02227 0.02642 0.000001000.00000 138 D58 -0.04004 0.02706 0.000001000.00000 139 D59 -0.03618 0.11008 0.000001000.00000 140 D60 -0.04619 0.12523 0.000001000.00000 141 D61 -0.06396 0.12587 0.000001000.00000 142 D62 0.03790 -0.03101 0.000001000.00000 143 D63 0.02789 -0.01585 0.000001000.00000 144 D64 0.01012 -0.01521 0.000001000.00000 145 D65 0.00546 -0.01695 0.000001000.00000 146 D66 0.01978 -0.02750 0.000001000.00000 147 D67 -0.00854 0.01353 0.000001000.00000 148 D68 0.00577 0.00297 0.000001000.00000 149 D69 -0.07130 0.05221 0.000001000.00000 150 D70 0.01659 -0.00312 0.000001000.00000 151 D71 -0.06347 0.15024 0.000001000.00000 152 D72 -0.08465 0.06444 0.000001000.00000 153 D73 0.00324 0.00910 0.000001000.00000 154 D74 -0.07683 0.16246 0.000001000.00000 155 D75 0.05685 -0.03886 0.000001000.00000 156 D76 0.03567 -0.02629 0.000001000.00000 157 D77 0.03662 -0.03659 0.000001000.00000 158 D78 0.04256 -0.12731 0.000001000.00000 159 D79 0.02138 -0.11474 0.000001000.00000 160 D80 0.02233 -0.12504 0.000001000.00000 161 D81 -0.02905 0.01887 0.000001000.00000 162 D82 -0.05022 0.03143 0.000001000.00000 163 D83 -0.04927 0.02114 0.000001000.00000 164 D84 -0.05212 0.05686 0.000001000.00000 165 D85 -0.05538 0.02921 0.000001000.00000 166 D86 -0.07331 0.03238 0.000001000.00000 167 D87 0.00770 -0.00571 0.000001000.00000 168 D88 0.00917 -0.01792 0.000001000.00000 169 D89 0.03205 -0.01163 0.000001000.00000 170 D90 0.00618 0.00647 0.000001000.00000 171 D91 0.00764 -0.00573 0.000001000.00000 172 D92 0.03053 0.00055 0.000001000.00000 173 D93 -0.00603 0.00813 0.000001000.00000 174 D94 -0.00456 -0.00408 0.000001000.00000 175 D95 0.01833 0.00220 0.000001000.00000 176 D96 0.07770 -0.04944 0.000001000.00000 177 D97 0.08944 -0.01764 0.000001000.00000 178 D98 0.07032 -0.02887 0.000001000.00000 RFO step: Lambda0=2.478815055D-06 Lambda=-1.43194893D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03096171 RMS(Int)= 0.00111157 Iteration 2 RMS(Cart)= 0.00108348 RMS(Int)= 0.00044013 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00044013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63677 -0.00015 0.00000 0.00067 0.00045 2.63722 R2 2.63480 0.00005 0.00000 0.00313 0.00254 2.63734 R3 2.00942 0.00004 0.00000 0.00006 0.00006 2.00948 R4 2.59474 -0.00020 0.00000 0.00039 0.00051 2.59524 R5 2.80166 0.00060 0.00000 -0.00057 -0.00053 2.80113 R6 4.26933 0.00161 0.00000 0.01546 0.01509 4.28442 R7 2.00952 -0.00017 0.00000 -0.00001 -0.00001 2.00952 R8 2.79592 0.00066 0.00000 0.00298 0.00300 2.79893 R9 4.26022 0.00175 0.00000 -0.00087 -0.00040 4.25982 R10 2.24944 0.00061 0.00000 0.00120 0.00028 2.24972 R11 2.25248 -0.00117 0.00000 -0.00113 -0.00109 2.25139 R12 5.04157 0.00222 0.00000 0.15948 0.15994 5.20151 R13 4.93680 0.00054 0.00000 0.04701 0.04697 4.98377 R14 2.57740 0.00624 0.00000 0.01185 0.01191 2.58931 R15 2.02975 0.00007 0.00000 0.00001 0.00001 2.02976 R16 2.86870 0.00202 0.00000 0.00457 0.00430 2.87300 R17 2.64262 -0.00085 0.00000 -0.00185 -0.00178 2.64084 R18 2.02719 0.00039 0.00000 0.00072 0.00072 2.02792 R19 2.57102 0.00814 0.00000 0.01726 0.01727 2.58829 R20 2.02725 0.00045 0.00000 0.00065 0.00065 2.02790 R21 2.02902 -0.00001 0.00000 0.00033 0.00033 2.02935 R22 2.86564 0.00184 0.00000 0.00274 0.00275 2.86839 R23 2.03604 0.00031 0.00000 0.00113 0.00155 2.03759 R24 2.04989 -0.00030 0.00000 -0.00041 -0.00041 2.04948 R25 2.94792 -0.00057 0.00000 -0.00353 -0.00321 2.94471 R26 2.04056 0.00000 0.00000 -0.00074 -0.00093 2.03963 R27 2.05027 -0.00002 0.00000 0.00002 0.00002 2.05029 A1 1.92571 -0.00050 0.00000 -0.00215 -0.00218 1.92353 A2 2.21227 0.00016 0.00000 -0.00215 -0.00212 2.21014 A3 2.08649 0.00015 0.00000 0.00257 0.00248 2.08898 A4 1.54638 -0.00008 0.00000 0.00790 0.00812 1.55450 A5 1.88206 -0.00034 0.00000 -0.00045 -0.00030 1.88176 A6 1.88211 0.00038 0.00000 -0.00262 -0.00283 1.87928 A7 1.71968 -0.00024 0.00000 -0.00604 -0.00628 1.71340 A8 2.20983 0.00026 0.00000 -0.00239 -0.00241 2.20742 A9 1.88862 -0.00005 0.00000 -0.00004 -0.00052 1.88810 A10 1.86205 0.00006 0.00000 0.00485 0.00462 1.86667 A11 2.09286 -0.00025 0.00000 -0.00493 -0.00458 2.08829 A12 1.60599 -0.00019 0.00000 -0.00314 -0.00297 1.60302 A13 1.64644 0.00022 0.00000 0.01592 0.01601 1.66245 A14 1.86121 0.00037 0.00000 -0.00070 -0.00066 1.86055 A15 2.12996 0.00006 0.00000 0.00468 0.00330 2.13326 A16 2.29137 -0.00043 0.00000 -0.00343 -0.00221 2.28916 A17 1.86377 0.00052 0.00000 0.00075 0.00053 1.86430 A18 2.13088 -0.00059 0.00000 -0.00008 -0.00027 2.13062 A19 2.28797 0.00009 0.00000 -0.00011 0.00016 2.28813 A20 1.03907 -0.00010 0.00000 0.01535 0.01458 1.05364 A21 1.24738 0.00014 0.00000 -0.04652 -0.04700 1.20038 A22 1.63587 0.00033 0.00000 -0.00037 -0.00012 1.63575 A23 1.71802 0.00012 0.00000 -0.00250 -0.00205 1.71597 A24 1.70136 -0.00050 0.00000 0.02016 0.01939 1.72075 A25 2.09558 -0.00063 0.00000 -0.00118 -0.00121 2.09437 A26 2.10225 0.00055 0.00000 -0.00800 -0.00796 2.09429 A27 2.01893 0.00009 0.00000 0.00252 0.00236 2.02129 A28 2.08106 -0.00066 0.00000 -0.00314 -0.00330 2.07775 A29 2.08925 0.00097 0.00000 0.00418 0.00423 2.09348 A30 2.08744 -0.00036 0.00000 -0.00297 -0.00285 2.08460 A31 2.07584 -0.00099 0.00000 0.00005 -0.00016 2.07568 A32 2.08550 -0.00036 0.00000 -0.00179 -0.00166 2.08384 A33 2.09584 0.00134 0.00000 0.00215 0.00225 2.09809 A34 1.65820 0.00002 0.00000 -0.00514 -0.00471 1.65350 A35 1.71104 0.00016 0.00000 0.00597 0.00597 1.71701 A36 1.72178 -0.00036 0.00000 -0.00436 -0.00500 1.71679 A37 2.09692 -0.00030 0.00000 -0.00208 -0.00211 2.09482 A38 2.07130 0.00067 0.00000 0.00921 0.00907 2.08038 A39 2.03367 -0.00029 0.00000 -0.00557 -0.00531 2.02836 A40 1.93847 0.00000 0.00000 0.00964 0.00860 1.94707 A41 1.86101 -0.00017 0.00000 -0.00856 -0.00773 1.85328 A42 1.95824 0.00071 0.00000 0.00766 0.00658 1.96482 A43 1.85203 0.00018 0.00000 0.00220 0.00167 1.85370 A44 1.94719 -0.00036 0.00000 -0.00602 -0.00411 1.94309 A45 1.90130 -0.00039 0.00000 -0.00576 -0.00591 1.89538 A46 2.17640 -0.00013 0.00000 -0.03142 -0.03273 2.14366 A47 1.96404 -0.00011 0.00000 0.00027 -0.00039 1.96365 A48 1.92901 0.00058 0.00000 0.01043 0.01009 1.93911 A49 1.84883 -0.00011 0.00000 0.00067 0.00109 1.84991 A50 1.95941 -0.00044 0.00000 -0.00802 -0.00729 1.95212 A51 1.89302 0.00015 0.00000 0.00149 0.00139 1.89441 A52 1.86286 -0.00006 0.00000 -0.00484 -0.00489 1.85797 A53 2.15722 -0.00045 0.00000 0.01517 0.01393 2.17115 D1 -0.08040 -0.00001 0.00000 -0.03068 -0.03071 -0.11111 D2 3.09561 0.00015 0.00000 -0.04554 -0.04554 3.05008 D3 0.06558 -0.00008 0.00000 0.02979 0.02978 0.09536 D4 -3.10844 0.00045 0.00000 0.04602 0.04590 -3.06254 D5 -0.05087 -0.00001 0.00000 0.01738 0.01737 -0.03351 D6 2.63619 -0.00018 0.00000 -0.00091 -0.00081 2.63538 D7 -1.89352 0.00007 0.00000 0.01871 0.01869 -1.87483 D8 -2.71212 0.00002 0.00000 0.01660 0.01642 -2.69570 D9 -0.02506 -0.00015 0.00000 -0.00169 -0.00175 -0.02681 D10 1.72842 0.00010 0.00000 0.01793 0.01774 1.74617 D11 1.72977 0.00027 0.00000 0.02474 0.02485 1.75461 D12 -1.86636 0.00010 0.00000 0.00645 0.00667 -1.85969 D13 -0.11288 0.00035 0.00000 0.02607 0.02617 -0.08671 D14 -2.72520 0.00015 0.00000 -0.01606 -0.01619 -2.74139 D15 0.45285 -0.00042 0.00000 -0.03431 -0.03431 0.41854 D16 -0.02321 0.00014 0.00000 -0.01680 -0.01675 -0.03996 D17 -3.12835 -0.00043 0.00000 -0.03505 -0.03487 3.11997 D18 1.93051 0.00036 0.00000 -0.02224 -0.02246 1.90804 D19 -1.17463 -0.00022 0.00000 -0.04049 -0.04058 -1.21521 D20 1.33317 -0.00062 0.00000 -0.02391 -0.02388 1.30929 D21 -0.78621 -0.00035 0.00000 -0.02178 -0.02180 -0.80801 D22 -2.85494 0.00000 0.00000 -0.01642 -0.01653 -2.87148 D23 -0.90754 -0.00085 0.00000 -0.02411 -0.02415 -0.93168 D24 -3.02692 -0.00057 0.00000 -0.02198 -0.02206 -3.04898 D25 1.18753 -0.00022 0.00000 -0.01662 -0.01679 1.17074 D26 -2.86121 -0.00049 0.00000 -0.02040 -0.02047 -2.88168 D27 1.30259 -0.00022 0.00000 -0.01827 -0.01839 1.28420 D28 -0.76614 0.00013 0.00000 -0.01291 -0.01312 -0.77926 D29 0.06450 0.00013 0.00000 0.01960 0.01967 0.08417 D30 -3.11593 -0.00004 0.00000 0.03658 0.03648 -3.07944 D31 2.78740 0.00012 0.00000 0.00341 0.00351 2.79092 D32 -0.39303 -0.00004 0.00000 0.02040 0.02033 -0.37270 D33 -1.84057 -0.00001 0.00000 0.00845 0.00876 -1.83181 D34 1.26218 -0.00017 0.00000 0.02544 0.02558 1.28776 D35 1.10277 0.00068 0.00000 -0.01672 -0.01690 1.08588 D36 -3.06599 0.00012 0.00000 -0.01842 -0.01850 -3.08449 D37 -1.01578 0.00013 0.00000 -0.01164 -0.01187 -1.02766 D38 -1.15420 0.00046 0.00000 -0.01424 -0.01439 -1.16859 D39 0.96022 -0.00010 0.00000 -0.01594 -0.01599 0.94424 D40 3.01043 -0.00009 0.00000 -0.00915 -0.00936 3.00107 D41 3.03103 0.00071 0.00000 -0.01029 -0.01083 3.02020 D42 -1.13773 0.00016 0.00000 -0.01199 -0.01243 -1.15017 D43 0.91247 0.00016 0.00000 -0.00520 -0.00581 0.90667 D44 1.34292 -0.00009 0.00000 0.02614 0.02681 1.36972 D45 -1.75478 0.00010 0.00000 0.00707 0.00785 -1.74692 D46 -1.54341 0.00007 0.00000 0.02703 0.02714 -1.51627 D47 1.55699 0.00074 0.00000 0.04767 0.04762 1.60461 D48 1.17015 0.00023 0.00000 -0.09824 -0.09715 1.07300 D49 -0.70890 -0.00055 0.00000 -0.07627 -0.07616 -0.78506 D50 -1.16540 0.00003 0.00000 -0.01336 -0.01316 -1.17855 D51 1.73491 -0.00025 0.00000 -0.02277 -0.02235 1.71256 D52 -2.94530 -0.00019 0.00000 -0.00999 -0.01046 -2.95576 D53 -0.04499 -0.00048 0.00000 -0.01940 -0.01965 -0.06464 D54 0.59621 -0.00026 0.00000 0.00863 0.00803 0.60424 D55 -2.78666 -0.00054 0.00000 -0.00078 -0.00117 -2.78783 D56 -0.92073 -0.00026 0.00000 -0.05512 -0.05631 -0.97704 D57 -2.93097 -0.00038 0.00000 -0.05781 -0.05827 -2.98923 D58 1.27202 -0.00020 0.00000 -0.04972 -0.04987 1.22215 D59 -2.64541 -0.00046 0.00000 -0.06529 -0.06617 -2.71157 D60 1.62754 -0.00058 0.00000 -0.06799 -0.06813 1.55942 D61 -0.45266 -0.00040 0.00000 -0.05989 -0.05973 -0.51239 D62 0.87936 -0.00036 0.00000 -0.04677 -0.04777 0.83159 D63 -1.13088 -0.00047 0.00000 -0.04947 -0.04973 -1.18060 D64 3.07211 -0.00030 0.00000 -0.04137 -0.04133 3.03078 D65 -0.04397 0.00017 0.00000 0.02009 0.02017 -0.02379 D66 2.85489 0.00035 0.00000 0.02228 0.02246 2.87735 D67 -2.94453 0.00026 0.00000 0.02848 0.02833 -2.91620 D68 -0.04567 0.00044 0.00000 0.03068 0.03062 -0.01506 D69 1.18067 -0.00015 0.00000 -0.00716 -0.00729 1.17338 D70 2.96628 -0.00001 0.00000 -0.00373 -0.00361 2.96266 D71 -0.61197 0.00012 0.00000 -0.00108 -0.00064 -0.61260 D72 -1.71672 -0.00008 0.00000 -0.00880 -0.00904 -1.72575 D73 0.06888 0.00006 0.00000 -0.00538 -0.00536 0.06353 D74 2.77383 0.00018 0.00000 -0.00273 -0.00238 2.77144 D75 -1.07246 -0.00008 0.00000 -0.04446 -0.04484 -1.11730 D76 1.13353 -0.00029 0.00000 -0.04665 -0.04684 1.08669 D77 -3.13816 -0.00013 0.00000 -0.04684 -0.04700 3.09803 D78 0.68325 -0.00009 0.00000 -0.05065 -0.05099 0.63225 D79 2.88924 -0.00030 0.00000 -0.05285 -0.05299 2.83625 D80 -1.38245 -0.00015 0.00000 -0.05303 -0.05315 -1.43560 D81 -2.87940 0.00002 0.00000 -0.04740 -0.04751 -2.92691 D82 -0.67341 -0.00019 0.00000 -0.04959 -0.04951 -0.72292 D83 1.33809 -0.00004 0.00000 -0.04978 -0.04967 1.28842 D84 0.16885 0.00042 0.00000 0.09603 0.09467 0.26352 D85 2.18466 0.00032 0.00000 0.09199 0.09080 2.27545 D86 -2.03005 -0.00023 0.00000 0.08311 0.08247 -1.94757 D87 -0.15544 0.00030 0.00000 0.07445 0.07458 -0.08086 D88 -2.34498 -0.00005 0.00000 0.06662 0.06716 -2.27782 D89 1.88410 0.00019 0.00000 0.07638 0.07657 1.96068 D90 2.03254 0.00055 0.00000 0.08849 0.08794 2.12047 D91 -0.15701 0.00021 0.00000 0.08066 0.08052 -0.07649 D92 -2.21111 0.00045 0.00000 0.09042 0.08993 -2.12118 D93 -2.21184 0.00033 0.00000 0.08412 0.08399 -2.12785 D94 1.88180 -0.00002 0.00000 0.07629 0.07657 1.95837 D95 -0.17230 0.00022 0.00000 0.08605 0.08598 -0.08632 D96 -0.60533 0.00039 0.00000 0.07333 0.07377 -0.53157 D97 1.60323 0.00036 0.00000 0.07573 0.07555 1.67878 D98 -2.60801 0.00026 0.00000 0.06994 0.07011 -2.53790 Item Value Threshold Converged? Maximum Force 0.008141 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.181842 0.001800 NO RMS Displacement 0.030973 0.001200 NO Predicted change in Energy=-8.775982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.937781 -0.047907 0.413131 2 6 0 0.317660 0.717297 -1.046879 3 1 0 0.007428 1.392322 -1.807704 4 6 0 0.325117 -0.654010 -1.121291 5 1 0 -0.005420 -1.244403 -1.941644 6 6 0 1.406759 -1.158531 -0.244222 7 6 0 1.372739 1.125280 -0.088984 8 8 0 1.805257 -2.263034 -0.047843 9 8 0 1.732600 2.203692 0.267273 10 6 0 -1.359012 -1.392163 0.182648 11 6 0 -2.327099 -0.772365 -0.563082 12 6 0 -2.383899 0.623896 -0.575541 13 6 0 -1.486943 1.330223 0.181133 14 1 0 -1.189684 -2.447127 0.072755 15 1 0 -2.874887 -1.329104 -1.298997 16 1 0 -2.963557 1.120764 -1.329662 17 1 0 -1.403452 2.394171 0.061646 18 6 0 -0.909092 -0.783309 1.501079 19 1 0 0.090615 -1.093404 1.760009 20 1 0 -1.561094 -1.196426 2.262952 21 6 0 -1.043853 0.769010 1.520049 22 1 0 -0.138051 1.246694 1.861059 23 1 0 -1.819467 1.039353 2.228911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.311267 0.000000 3 H 3.276070 1.063371 0.000000 4 C 2.307053 1.373344 2.181643 0.000000 5 H 3.279115 2.180195 2.640156 1.063390 0.000000 6 C 1.395559 2.312818 3.302947 1.481128 2.209720 7 C 1.395621 1.482297 2.211195 2.308471 3.308635 8 O 2.266461 3.477555 4.437446 2.435582 2.811164 9 O 2.265629 2.436887 2.817813 3.474993 4.448526 10 C 3.567771 2.961889 3.685379 2.254200 2.523224 11 C 4.434752 3.073744 3.418329 2.712905 2.741066 12 C 4.483939 2.743958 2.797704 3.044611 3.318726 13 C 3.698891 2.267219 2.488468 2.986143 3.650998 14 H 3.956406 3.679571 4.439659 2.633559 2.628084 15 H 5.266367 3.800484 3.996584 3.275265 2.941770 16 H 5.331625 3.318002 3.021426 3.742809 3.836549 17 H 4.153447 2.646311 2.547303 3.698472 4.382566 18 C 3.135144 3.201379 4.064655 2.901174 3.589091 19 H 2.513795 3.347956 4.349061 2.924029 3.705976 20 H 4.121051 4.259933 5.072683 3.912174 4.483419 21 C 3.283711 2.906116 3.545088 3.297839 4.137087 22 H 2.842809 2.990658 3.674533 3.566736 4.547934 23 H 4.312320 3.924517 4.444816 4.323259 5.089188 6 7 8 9 10 6 C 0.000000 7 C 2.289334 0.000000 8 O 1.190500 3.416055 0.000000 9 O 3.416482 1.191383 4.478417 0.000000 10 C 2.808254 3.724751 3.290006 4.742932 0.000000 11 C 3.767292 4.185048 4.423113 5.101722 1.370202 12 C 4.201894 3.821054 5.114867 4.489060 2.385318 13 C 3.840356 2.879713 4.878781 3.337039 2.725390 14 H 2.915899 4.399347 3.003016 5.496153 1.074103 15 H 4.412951 5.052767 4.933696 6.013550 2.120643 16 H 5.047081 4.510295 5.986212 5.077088 3.343119 17 H 4.540103 3.056143 5.656621 3.148553 3.788528 18 C 2.924044 3.373094 3.457808 4.174085 1.520326 19 H 2.398629 3.159933 2.752519 3.974320 2.163041 20 H 3.885294 4.419196 4.220160 5.137311 2.099241 21 C 3.582397 2.925035 4.446235 3.366965 2.560984 22 H 3.550176 2.469796 4.442808 2.637297 3.357287 23 H 4.621214 3.945909 5.406292 4.221480 3.211149 11 12 13 14 15 11 C 0.000000 12 C 1.397472 0.000000 13 C 2.383400 1.369665 0.000000 14 H 2.121987 3.358217 3.790578 0.000000 15 H 1.073127 2.139782 3.345025 2.443683 0.000000 16 H 2.139313 1.073117 2.122914 4.224126 2.451664 17 H 3.357136 2.121593 1.073887 4.846028 4.228386 18 C 2.504321 2.909920 2.557965 2.210686 3.464487 19 H 3.368258 3.811448 3.294769 2.513675 4.266998 20 H 2.958556 3.470968 3.274663 2.549346 3.798833 21 C 2.891711 2.491642 1.517888 3.529797 3.962549 22 H 3.839921 3.371755 2.156070 4.236541 4.910291 23 H 3.366784 2.890698 2.094892 4.147430 4.378314 16 17 18 19 20 16 H 0.000000 17 H 2.447699 0.000000 18 C 3.982388 3.523171 0.000000 19 H 4.876123 4.156904 1.078248 0.000000 20 H 4.499238 4.214615 1.084538 1.729656 0.000000 21 C 3.453961 2.213007 1.558273 2.193897 2.163881 22 H 4.263806 2.481095 2.201136 2.353414 2.855767 23 H 3.738851 2.589525 2.163473 2.901195 2.250915 21 22 23 21 C 0.000000 22 H 1.079327 0.000000 23 H 1.084964 1.733628 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.980069 -0.085570 0.381149 2 6 0 -0.353622 -0.663543 -1.155918 3 1 0 -0.028503 -1.261921 -1.972618 4 6 0 -0.417304 0.707830 -1.119110 5 1 0 -0.123645 1.375320 -1.893073 6 6 0 -1.504446 1.095219 -0.190781 7 6 0 -1.376317 -1.190325 -0.221145 8 8 0 -1.943845 2.162992 0.099183 9 8 0 -1.686954 -2.307793 0.051181 10 6 0 1.256067 1.407820 0.219272 11 6 0 2.236448 0.890393 -0.586071 12 6 0 2.349066 -0.496822 -0.712088 13 6 0 1.493172 -1.298046 -0.003945 14 1 0 1.042811 2.460307 0.197145 15 1 0 2.749831 1.526557 -1.281293 16 1 0 2.936311 -0.907185 -1.511041 17 1 0 1.450607 -2.351504 -0.208024 18 6 0 0.851688 0.677027 1.489631 19 1 0 -0.155482 0.923792 1.785156 20 1 0 1.498442 1.054212 2.274273 21 6 0 1.048953 -0.864912 1.381353 22 1 0 0.168522 -1.405421 1.693822 23 1 0 1.845818 -1.159037 2.056368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2046280 0.8982572 0.6847632 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0126798168 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.004529 -0.002856 0.007089 Ang= 1.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603440075 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000370993 -0.000224118 0.000100137 2 6 0.000067805 -0.000009322 -0.000432234 3 1 -0.000195487 -0.000043882 0.000073640 4 6 0.000061113 0.000154041 0.000139481 5 1 0.000024656 -0.000109011 0.000108594 6 6 0.000089163 0.000970833 0.000042176 7 6 0.000028820 0.000345959 0.000114270 8 8 0.000332815 -0.001039517 -0.000138300 9 8 -0.000081899 0.000013286 -0.000186024 10 6 0.000391881 -0.000256942 0.000478521 11 6 -0.000532213 0.000226844 -0.000086975 12 6 0.000144255 0.000112430 -0.000012097 13 6 -0.000240319 -0.000139486 -0.000018149 14 1 0.000143803 0.000033597 -0.000126614 15 1 0.000077055 0.000053129 -0.000131372 16 1 -0.000005190 -0.000032667 -0.000037156 17 1 0.000010976 -0.000024193 0.000150534 18 6 0.000257348 -0.000084326 -0.000107442 19 1 -0.000231383 -0.000224840 0.000299359 20 1 -0.000244861 0.000109495 -0.000142464 21 6 -0.000145858 0.000205463 -0.000103202 22 1 0.000276767 -0.000232606 -0.000036249 23 1 0.000141749 0.000195833 0.000051565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039517 RMS 0.000254631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000925515 RMS 0.000106931 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 29 35 36 37 38 40 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07009 0.00042 0.00237 0.00623 0.01197 Eigenvalues --- 0.01581 0.01877 0.01951 0.02108 0.02226 Eigenvalues --- 0.02393 0.02997 0.03112 0.03204 0.03430 Eigenvalues --- 0.03635 0.03777 0.04757 0.04864 0.05218 Eigenvalues --- 0.05350 0.06410 0.06870 0.07044 0.07139 Eigenvalues --- 0.07412 0.07900 0.08725 0.09447 0.09599 Eigenvalues --- 0.10821 0.10924 0.11858 0.14566 0.15449 Eigenvalues --- 0.16021 0.18200 0.19023 0.19445 0.19608 Eigenvalues --- 0.23679 0.23779 0.25954 0.27816 0.29424 Eigenvalues --- 0.31471 0.32844 0.34227 0.35828 0.35832 Eigenvalues --- 0.35885 0.35895 0.36008 0.36041 0.37045 Eigenvalues --- 0.37080 0.40982 0.42400 0.43426 0.55059 Eigenvalues --- 0.56951 1.01482 1.021861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D55 1 0.54148 0.50625 0.20133 0.16138 -0.16001 D71 D8 D6 D78 D54 1 0.15154 -0.12866 0.12850 -0.12728 -0.12715 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04908 0.01292 0.00000 -0.07009 2 R2 0.05271 0.00680 -0.00042 0.00042 3 R3 0.00389 -0.00439 -0.00016 0.00237 4 R4 0.02829 -0.10559 0.00030 0.00623 5 R5 0.00725 -0.00598 -0.00012 0.01197 6 R6 -0.34919 0.50625 0.00003 0.01581 7 R7 0.00389 -0.00553 -0.00005 0.01877 8 R8 0.00543 -0.00318 0.00005 0.01951 9 R9 -0.39551 0.54148 0.00005 0.02108 10 R10 0.00819 -0.00236 0.00004 0.02226 11 R11 0.00251 -0.00224 0.00002 0.02393 12 R12 0.28023 0.03141 -0.00008 0.02997 13 R13 0.26761 0.03719 -0.00005 0.03112 14 R14 0.04637 -0.08632 -0.00002 0.03204 15 R15 0.00126 -0.00177 0.00007 0.03430 16 R16 0.00620 -0.00601 -0.00008 0.03635 17 R17 -0.23152 0.20133 -0.00016 0.03777 18 R18 -0.00041 0.00293 0.00004 0.04757 19 R19 0.05140 -0.10478 -0.00008 0.04864 20 R20 -0.00041 0.00377 0.00000 0.05218 21 R21 0.00131 -0.00342 -0.00003 0.05350 22 R22 0.00919 0.00686 0.00002 0.06410 23 R23 -0.00089 -0.00046 -0.00006 0.06870 24 R24 -0.00069 0.00242 0.00001 0.07044 25 R25 -0.17080 0.03427 -0.00003 0.07139 26 R26 -0.00393 -0.00016 0.00001 0.07412 27 R27 -0.00079 0.00275 -0.00011 0.07900 28 A1 0.03744 -0.02758 -0.00012 0.08725 29 A2 0.02705 0.04280 -0.00009 0.09447 30 A3 -0.10307 -0.00356 -0.00006 0.09599 31 A4 0.00502 -0.08606 0.00005 0.10821 32 A5 0.01632 0.02083 -0.00008 0.10924 33 A6 0.03762 -0.00833 0.00016 0.11858 34 A7 0.07640 -0.02896 0.00011 0.14566 35 A8 0.02090 0.03987 0.00009 0.15449 36 A9 0.02430 0.01032 0.00005 0.16021 37 A10 0.01222 -0.00187 -0.00023 0.18200 38 A11 -0.10116 0.00747 -0.00012 0.19023 39 A12 0.01863 -0.08677 0.00006 0.19445 40 A13 0.08218 -0.03021 0.00007 0.19608 41 A14 -0.04920 0.00217 0.00001 0.23679 42 A15 0.04818 -0.01699 0.00029 0.23779 43 A16 -0.00036 0.01467 -0.00023 0.25954 44 A17 -0.04527 -0.00174 0.00004 0.27816 45 A18 0.04363 -0.00736 0.00005 0.29424 46 A19 0.00044 0.00893 -0.00013 0.31471 47 A20 -0.06762 0.03844 -0.00002 0.32844 48 A21 -0.06545 0.03470 0.00008 0.34227 49 A22 0.03028 -0.05146 0.00002 0.35828 50 A23 0.02591 -0.00350 -0.00002 0.35832 51 A24 0.02931 -0.07417 -0.00002 0.35885 52 A25 0.05023 0.01324 -0.00004 0.35895 53 A26 -0.11929 0.03403 0.00001 0.36008 54 A27 0.03383 0.00527 -0.00004 0.36041 55 A28 0.03956 0.00974 -0.00001 0.37045 56 A29 -0.01372 -0.00073 -0.00002 0.37080 57 A30 -0.02131 -0.01582 0.00024 0.40982 58 A31 0.04471 0.01621 0.00029 0.42400 59 A32 -0.02344 -0.01426 0.00042 0.43426 60 A33 -0.01695 -0.00365 0.00005 0.55059 61 A34 0.01113 -0.04971 0.00023 0.56951 62 A35 0.06118 -0.02121 0.00090 1.01482 63 A36 0.01456 -0.06712 -0.00037 1.02186 64 A37 0.04844 0.00725 0.000001000.00000 65 A38 -0.11968 0.03599 0.000001000.00000 66 A39 0.03413 0.01491 0.000001000.00000 67 A40 0.00173 -0.00601 0.000001000.00000 68 A41 -0.00576 -0.02049 0.000001000.00000 69 A42 0.03726 0.02094 0.000001000.00000 70 A43 0.00958 -0.00016 0.000001000.00000 71 A44 -0.04399 0.00194 0.000001000.00000 72 A45 0.00166 0.00159 0.000001000.00000 73 A46 -0.07593 0.07062 0.000001000.00000 74 A47 0.02760 0.02921 0.000001000.00000 75 A48 0.00203 -0.00826 0.000001000.00000 76 A49 0.00475 -0.01375 0.000001000.00000 77 A50 -0.03450 -0.00252 0.000001000.00000 78 A51 0.00168 -0.00829 0.000001000.00000 79 A52 -0.00088 0.00129 0.000001000.00000 80 A53 -0.07243 0.06477 0.000001000.00000 81 D1 -0.13748 0.03498 0.000001000.00000 82 D2 -0.07204 0.04202 0.000001000.00000 83 D3 0.14336 -0.03484 0.000001000.00000 84 D4 0.07480 -0.04470 0.000001000.00000 85 D5 0.00010 0.00006 0.000001000.00000 86 D6 -0.15230 0.12850 0.000001000.00000 87 D7 -0.04632 0.09787 0.000001000.00000 88 D8 0.16025 -0.12866 0.000001000.00000 89 D9 0.00785 -0.00022 0.000001000.00000 90 D10 0.11383 -0.03085 0.000001000.00000 91 D11 0.05140 -0.10112 0.000001000.00000 92 D12 -0.10100 0.02732 0.000001000.00000 93 D13 0.00498 -0.00331 0.000001000.00000 94 D14 0.01760 -0.11295 0.000001000.00000 95 D15 0.09420 -0.10163 0.000001000.00000 96 D16 -0.09034 0.01962 0.000001000.00000 97 D17 -0.01374 0.03093 0.000001000.00000 98 D18 -0.01406 0.00477 0.000001000.00000 99 D19 0.06254 0.01608 0.000001000.00000 100 D20 0.09481 0.00652 0.000001000.00000 101 D21 0.03112 0.01410 0.000001000.00000 102 D22 -0.02301 0.02032 0.000001000.00000 103 D23 0.05504 -0.00368 0.000001000.00000 104 D24 -0.00865 0.00390 0.000001000.00000 105 D25 -0.06279 0.01013 0.000001000.00000 106 D26 -0.00387 -0.01238 0.000001000.00000 107 D27 -0.06756 -0.00480 0.000001000.00000 108 D28 -0.12169 0.00143 0.000001000.00000 109 D29 0.07558 -0.01928 0.000001000.00000 110 D30 0.00272 -0.02771 0.000001000.00000 111 D31 -0.02893 0.10910 0.000001000.00000 112 D32 -0.10178 0.10068 0.000001000.00000 113 D33 0.02581 -0.00795 0.000001000.00000 114 D34 -0.04704 -0.01638 0.000001000.00000 115 D35 -0.06843 0.01303 0.000001000.00000 116 D36 -0.00640 0.01521 0.000001000.00000 117 D37 0.04242 0.00164 0.000001000.00000 118 D38 -0.10246 0.00671 0.000001000.00000 119 D39 -0.04043 0.00889 0.000001000.00000 120 D40 0.00839 -0.00468 0.000001000.00000 121 D41 -0.01021 0.01273 0.000001000.00000 122 D42 0.05182 0.01491 0.000001000.00000 123 D43 0.10064 0.00134 0.000001000.00000 124 D44 -0.01962 0.00480 0.000001000.00000 125 D45 0.06405 0.01406 0.000001000.00000 126 D46 0.03069 0.00581 0.000001000.00000 127 D47 -0.05670 -0.00689 0.000001000.00000 128 D48 0.04848 0.02857 0.000001000.00000 129 D49 -0.07326 -0.01999 0.000001000.00000 130 D50 0.04040 -0.01574 0.000001000.00000 131 D51 0.05774 -0.04860 0.000001000.00000 132 D52 -0.01759 0.01693 0.000001000.00000 133 D53 -0.00025 -0.01594 0.000001000.00000 134 D54 0.07025 -0.12715 0.000001000.00000 135 D55 0.08759 -0.16001 0.000001000.00000 136 D56 -0.01097 0.01409 0.000001000.00000 137 D57 -0.01993 0.02909 0.000001000.00000 138 D58 -0.03912 0.02842 0.000001000.00000 139 D59 -0.03496 0.11165 0.000001000.00000 140 D60 -0.04393 0.12665 0.000001000.00000 141 D61 -0.06311 0.12599 0.000001000.00000 142 D62 0.04356 -0.02811 0.000001000.00000 143 D63 0.03459 -0.01311 0.000001000.00000 144 D64 0.01541 -0.01377 0.000001000.00000 145 D65 0.00300 -0.01702 0.000001000.00000 146 D66 0.02064 -0.02533 0.000001000.00000 147 D67 -0.01530 0.01350 0.000001000.00000 148 D68 0.00235 0.00519 0.000001000.00000 149 D69 -0.06994 0.05153 0.000001000.00000 150 D70 0.01904 -0.00219 0.000001000.00000 151 D71 -0.06868 0.15154 0.000001000.00000 152 D72 -0.08691 0.06137 0.000001000.00000 153 D73 0.00207 0.00765 0.000001000.00000 154 D74 -0.08565 0.16138 0.000001000.00000 155 D75 0.06055 -0.03810 0.000001000.00000 156 D76 0.03769 -0.02518 0.000001000.00000 157 D77 0.04032 -0.03550 0.000001000.00000 158 D78 0.05229 -0.12728 0.000001000.00000 159 D79 0.02943 -0.11436 0.000001000.00000 160 D80 0.03206 -0.12467 0.000001000.00000 161 D81 -0.02679 0.01861 0.000001000.00000 162 D82 -0.04965 0.03153 0.000001000.00000 163 D83 -0.04702 0.02121 0.000001000.00000 164 D84 -0.06252 0.05718 0.000001000.00000 165 D85 -0.06300 0.02968 0.000001000.00000 166 D86 -0.07892 0.03253 0.000001000.00000 167 D87 0.00331 -0.00516 0.000001000.00000 168 D88 0.00630 -0.01526 0.000001000.00000 169 D89 0.02643 -0.01022 0.000001000.00000 170 D90 -0.00024 0.00482 0.000001000.00000 171 D91 0.00275 -0.00528 0.000001000.00000 172 D92 0.02288 -0.00024 0.000001000.00000 173 D93 -0.01273 0.00670 0.000001000.00000 174 D94 -0.00974 -0.00340 0.000001000.00000 175 D95 0.01039 0.00164 0.000001000.00000 176 D96 0.06992 -0.05056 0.000001000.00000 177 D97 0.08134 -0.02018 0.000001000.00000 178 D98 0.06377 -0.03081 0.000001000.00000 RFO step: Lambda0=4.189912306D-13 Lambda=-2.77643139D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04993631 RMS(Int)= 0.00212723 Iteration 2 RMS(Cart)= 0.00237287 RMS(Int)= 0.00080843 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00080842 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63722 -0.00013 0.00000 0.00043 0.00059 2.63781 R2 2.63734 0.00016 0.00000 -0.00253 -0.00222 2.63512 R3 2.00948 -0.00002 0.00000 -0.00019 -0.00019 2.00929 R4 2.59524 -0.00001 0.00000 -0.00188 -0.00238 2.59287 R5 2.80113 0.00002 0.00000 -0.00176 -0.00132 2.79981 R6 4.28442 0.00001 0.00000 -0.02070 -0.02107 4.26336 R7 2.00952 -0.00003 0.00000 0.00038 0.00038 2.00990 R8 2.79893 0.00001 0.00000 -0.00064 -0.00034 2.79859 R9 4.25982 -0.00004 0.00000 0.02218 0.02091 4.28073 R10 2.24972 0.00093 0.00000 0.00117 0.00206 2.25178 R11 2.25139 -0.00010 0.00000 -0.00048 -0.00023 2.25116 R12 5.20151 0.00023 0.00000 -0.09785 -0.09750 5.10401 R13 4.98377 -0.00006 0.00000 -0.01951 -0.01903 4.96474 R14 2.58931 0.00050 0.00000 -0.00485 -0.00450 2.58480 R15 2.02976 0.00000 0.00000 -0.00021 -0.00021 2.02955 R16 2.87300 -0.00017 0.00000 -0.00436 -0.00479 2.86821 R17 2.64084 -0.00006 0.00000 0.00204 0.00274 2.64358 R18 2.02792 0.00002 0.00000 -0.00026 -0.00026 2.02766 R19 2.58829 -0.00009 0.00000 -0.00778 -0.00744 2.58085 R20 2.02790 0.00001 0.00000 -0.00018 -0.00018 2.02771 R21 2.02935 -0.00004 0.00000 0.00029 0.00029 2.02964 R22 2.86839 0.00004 0.00000 0.00043 -0.00028 2.86811 R23 2.03759 0.00007 0.00000 0.00096 0.00073 2.03832 R24 2.04948 0.00001 0.00000 0.00089 0.00089 2.05037 R25 2.94471 0.00025 0.00000 0.00375 0.00325 2.94796 R26 2.03963 0.00006 0.00000 0.00003 -0.00012 2.03951 R27 2.05029 -0.00002 0.00000 0.00002 0.00002 2.05031 A1 1.92353 0.00008 0.00000 -0.00178 -0.00143 1.92210 A2 2.21014 0.00003 0.00000 -0.00013 -0.00027 2.20987 A3 2.08898 0.00001 0.00000 0.00189 0.00235 2.09133 A4 1.55450 -0.00002 0.00000 0.01893 0.01973 1.57423 A5 1.88176 -0.00002 0.00000 0.00257 0.00249 1.88425 A6 1.87928 0.00002 0.00000 0.00108 0.00009 1.87937 A7 1.71340 -0.00004 0.00000 -0.03346 -0.03404 1.67936 A8 2.20742 -0.00001 0.00000 0.00247 0.00247 2.20989 A9 1.88810 0.00008 0.00000 -0.00291 -0.00251 1.88559 A10 1.86667 0.00002 0.00000 0.00463 0.00357 1.87024 A11 2.08829 -0.00005 0.00000 0.00322 0.00320 2.09149 A12 1.60302 -0.00003 0.00000 -0.02006 -0.01918 1.58384 A13 1.66245 -0.00004 0.00000 0.01276 0.01191 1.67436 A14 1.86055 -0.00006 0.00000 0.00190 0.00139 1.86195 A15 2.13326 0.00024 0.00000 -0.00159 -0.00151 2.13175 A16 2.28916 -0.00018 0.00000 -0.00020 0.00021 2.28937 A17 1.86430 -0.00008 0.00000 -0.00070 -0.00111 1.86319 A18 2.13062 0.00010 0.00000 0.00263 0.00229 2.13290 A19 2.28813 -0.00001 0.00000 -0.00220 -0.00162 2.28651 A20 1.05364 -0.00008 0.00000 0.05968 0.05803 1.11168 A21 1.20038 -0.00002 0.00000 -0.04970 -0.05178 1.14860 A22 1.63575 -0.00007 0.00000 0.00467 0.00595 1.64170 A23 1.71597 -0.00001 0.00000 -0.00278 -0.00275 1.71322 A24 1.72075 0.00004 0.00000 0.00083 -0.00114 1.71962 A25 2.09437 0.00003 0.00000 0.00273 0.00277 2.09714 A26 2.09429 -0.00001 0.00000 -0.00640 -0.00651 2.08778 A27 2.02129 -0.00001 0.00000 0.00248 0.00280 2.02409 A28 2.07775 -0.00005 0.00000 -0.00068 -0.00117 2.07659 A29 2.09348 0.00007 0.00000 0.00276 0.00294 2.09642 A30 2.08460 -0.00003 0.00000 0.00102 0.00115 2.08575 A31 2.07568 0.00004 0.00000 0.00338 0.00292 2.07860 A32 2.08384 -0.00005 0.00000 -0.00038 -0.00024 2.08360 A33 2.09809 0.00001 0.00000 -0.00459 -0.00435 2.09374 A34 1.65350 -0.00003 0.00000 -0.00642 -0.00531 1.64819 A35 1.71701 0.00001 0.00000 -0.00553 -0.00506 1.71194 A36 1.71679 -0.00001 0.00000 0.00162 -0.00046 1.71633 A37 2.09482 -0.00002 0.00000 -0.00016 -0.00010 2.09472 A38 2.08038 0.00008 0.00000 0.00730 0.00736 2.08773 A39 2.02836 -0.00004 0.00000 -0.00270 -0.00268 2.02568 A40 1.94707 -0.00009 0.00000 -0.00346 -0.00374 1.94333 A41 1.85328 -0.00001 0.00000 -0.00545 -0.00535 1.84792 A42 1.96482 -0.00002 0.00000 0.00122 0.00060 1.96542 A43 1.85370 -0.00001 0.00000 0.00127 0.00205 1.85575 A44 1.94309 0.00015 0.00000 0.00758 0.00718 1.95027 A45 1.89538 -0.00004 0.00000 -0.00182 -0.00128 1.89410 A46 2.14366 0.00004 0.00000 0.01858 0.01465 2.15831 A47 1.96365 -0.00001 0.00000 0.00169 0.00083 1.96448 A48 1.93911 0.00004 0.00000 0.00430 0.00345 1.94256 A49 1.84991 -0.00004 0.00000 0.00359 0.00408 1.85399 A50 1.95212 -0.00001 0.00000 -0.00173 -0.00128 1.95084 A51 1.89441 0.00006 0.00000 0.00000 0.00041 1.89482 A52 1.85797 -0.00004 0.00000 -0.00827 -0.00782 1.85015 A53 2.17115 -0.00006 0.00000 0.00711 0.00325 2.17440 D1 -0.11111 -0.00008 0.00000 -0.00677 -0.00629 -0.11741 D2 3.05008 -0.00003 0.00000 -0.01202 -0.01088 3.03920 D3 0.09536 0.00008 0.00000 0.01853 0.01812 0.11348 D4 -3.06254 0.00008 0.00000 0.00260 0.00145 -3.06109 D5 -0.03351 0.00002 0.00000 0.02329 0.02329 -0.01022 D6 2.63538 0.00005 0.00000 0.03009 0.03101 2.66639 D7 -1.87483 0.00004 0.00000 0.04511 0.04481 -1.83002 D8 -2.69570 -0.00003 0.00000 0.01320 0.01240 -2.68330 D9 -0.02681 0.00000 0.00000 0.02000 0.02012 -0.00669 D10 1.74617 -0.00001 0.00000 0.03501 0.03393 1.78009 D11 1.75461 0.00002 0.00000 0.04948 0.04973 1.80434 D12 -1.85969 0.00005 0.00000 0.05628 0.05745 -1.80224 D13 -0.08671 0.00005 0.00000 0.07129 0.07125 -0.01546 D14 -2.74139 -0.00010 0.00000 -0.03271 -0.03314 -2.77453 D15 0.41854 -0.00009 0.00000 -0.01486 -0.01450 0.40404 D16 -0.03996 -0.00005 0.00000 -0.02411 -0.02398 -0.06394 D17 3.11997 -0.00004 0.00000 -0.00626 -0.00534 3.11463 D18 1.90804 -0.00005 0.00000 -0.03568 -0.03669 1.87135 D19 -1.21521 -0.00005 0.00000 -0.01783 -0.01805 -1.23327 D20 1.30929 -0.00011 0.00000 -0.05546 -0.05500 1.25429 D21 -0.80801 -0.00008 0.00000 -0.05284 -0.05282 -0.86083 D22 -2.87148 -0.00003 0.00000 -0.04907 -0.04869 -2.92016 D23 -0.93168 -0.00014 0.00000 -0.06302 -0.06267 -0.99436 D24 -3.04898 -0.00011 0.00000 -0.06040 -0.06050 -3.10948 D25 1.17074 -0.00006 0.00000 -0.05663 -0.05636 1.11438 D26 -2.88168 -0.00010 0.00000 -0.05273 -0.05205 -2.93373 D27 1.28420 -0.00007 0.00000 -0.05011 -0.04987 1.23434 D28 -0.77926 -0.00002 0.00000 -0.04634 -0.04573 -0.82500 D29 0.08417 0.00005 0.00000 -0.00891 -0.00928 0.07489 D30 -3.07944 -0.00001 0.00000 -0.00304 -0.00415 -3.08359 D31 2.79092 0.00009 0.00000 -0.00274 -0.00226 2.78866 D32 -0.37270 0.00004 0.00000 0.00314 0.00287 -0.36982 D33 -1.83181 0.00003 0.00000 -0.01814 -0.01714 -1.84894 D34 1.28776 -0.00003 0.00000 -0.01226 -0.01200 1.27576 D35 1.08588 -0.00010 0.00000 -0.06393 -0.06403 1.02185 D36 -3.08449 -0.00008 0.00000 -0.06061 -0.06040 3.13830 D37 -1.02766 -0.00008 0.00000 -0.05852 -0.05844 -1.08610 D38 -1.16859 -0.00008 0.00000 -0.05954 -0.05977 -1.22835 D39 0.94424 -0.00006 0.00000 -0.05622 -0.05614 0.88810 D40 3.00107 -0.00006 0.00000 -0.05413 -0.05418 2.94689 D41 3.02020 -0.00002 0.00000 -0.06144 -0.06156 2.95863 D42 -1.15017 -0.00001 0.00000 -0.05812 -0.05793 -1.20810 D43 0.90667 -0.00001 0.00000 -0.05603 -0.05598 0.85069 D44 1.36972 0.00000 0.00000 0.04651 0.04626 1.41599 D45 -1.74692 0.00007 0.00000 0.03981 0.04042 -1.70650 D46 -1.51627 0.00012 0.00000 0.08662 0.08705 -1.42922 D47 1.60461 0.00011 0.00000 0.06642 0.06592 1.67053 D48 1.07300 0.00004 0.00000 -0.13222 -0.13208 0.94092 D49 -0.78506 -0.00011 0.00000 -0.13680 -0.13668 -0.92174 D50 -1.17855 -0.00002 0.00000 0.00154 0.00275 -1.17580 D51 1.71256 -0.00007 0.00000 0.01558 0.01645 1.72901 D52 -2.95576 0.00003 0.00000 0.00145 0.00184 -2.95392 D53 -0.06464 -0.00003 0.00000 0.01550 0.01553 -0.04911 D54 0.60424 -0.00001 0.00000 0.00411 0.00374 0.60798 D55 -2.78783 -0.00007 0.00000 0.01816 0.01744 -2.77039 D56 -0.97704 -0.00018 0.00000 -0.05973 -0.05792 -1.03496 D57 -2.98923 -0.00012 0.00000 -0.05636 -0.05542 -3.04465 D58 1.22215 -0.00006 0.00000 -0.05138 -0.05082 1.17133 D59 -2.71157 -0.00013 0.00000 -0.06416 -0.06263 -2.77420 D60 1.55942 -0.00007 0.00000 -0.06079 -0.06013 1.49929 D61 -0.51239 -0.00001 0.00000 -0.05581 -0.05553 -0.56792 D62 0.83159 -0.00017 0.00000 -0.06179 -0.06092 0.77068 D63 -1.18060 -0.00012 0.00000 -0.05842 -0.05842 -1.23902 D64 3.03078 -0.00006 0.00000 -0.05343 -0.05382 2.97696 D65 -0.02379 0.00002 0.00000 0.02177 0.02163 -0.00216 D66 2.87735 0.00001 0.00000 0.01379 0.01343 2.89078 D67 -2.91620 0.00006 0.00000 0.00755 0.00776 -2.90844 D68 -0.01506 0.00005 0.00000 -0.00044 -0.00044 -0.01550 D69 1.17338 0.00001 0.00000 0.00410 0.00276 1.17615 D70 2.96266 0.00000 0.00000 -0.00634 -0.00643 2.95623 D71 -0.61260 0.00002 0.00000 0.00448 0.00495 -0.60766 D72 -1.72575 0.00003 0.00000 0.01154 0.01043 -1.71533 D73 0.06353 0.00002 0.00000 0.00110 0.00123 0.06476 D74 2.77144 0.00004 0.00000 0.01193 0.01261 2.78405 D75 -1.11730 -0.00003 0.00000 -0.05275 -0.05281 -1.17012 D76 1.08669 -0.00002 0.00000 -0.05031 -0.05111 1.03557 D77 3.09803 -0.00007 0.00000 -0.05593 -0.05634 3.04169 D78 0.63225 -0.00004 0.00000 -0.05748 -0.05749 0.57477 D79 2.83625 -0.00004 0.00000 -0.05505 -0.05579 2.78046 D80 -1.43560 -0.00008 0.00000 -0.06066 -0.06102 -1.49662 D81 -2.92691 -0.00002 0.00000 -0.04656 -0.04604 -2.97295 D82 -0.72292 -0.00001 0.00000 -0.04412 -0.04434 -0.76726 D83 1.28842 -0.00006 0.00000 -0.04973 -0.04957 1.23885 D84 0.26352 0.00004 0.00000 0.12304 0.12430 0.38781 D85 2.27545 -0.00002 0.00000 0.11553 0.11721 2.39267 D86 -1.94757 0.00001 0.00000 0.11819 0.12080 -1.82677 D87 -0.08086 0.00009 0.00000 0.07634 0.07620 -0.00466 D88 -2.27782 0.00005 0.00000 0.07061 0.07193 -2.20589 D89 1.96068 0.00007 0.00000 0.08175 0.08198 2.04265 D90 2.12047 0.00008 0.00000 0.07873 0.07743 2.19790 D91 -0.07649 0.00004 0.00000 0.07300 0.07316 -0.00333 D92 -2.12118 0.00006 0.00000 0.08414 0.08320 -2.03798 D93 -2.12785 0.00014 0.00000 0.08351 0.08327 -2.04458 D94 1.95837 0.00010 0.00000 0.07779 0.07900 2.03737 D95 -0.08632 0.00012 0.00000 0.08893 0.08905 0.00273 D96 -0.53157 0.00008 0.00000 0.13097 0.13083 -0.40074 D97 1.67878 0.00009 0.00000 0.13525 0.13365 1.81244 D98 -2.53790 0.00013 0.00000 0.12919 0.12867 -2.40923 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.194489 0.001800 NO RMS Displacement 0.049863 0.001200 NO Predicted change in Energy=-1.996549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.915342 0.031497 0.432225 2 6 0 0.302855 0.711537 -1.073788 3 1 0 -0.029857 1.355990 -1.851302 4 6 0 0.340115 -0.659640 -1.107084 5 1 0 0.033674 -1.283238 -1.912348 6 6 0 1.413828 -1.111507 -0.192660 7 6 0 1.346424 1.174103 -0.129263 8 8 0 1.830878 -2.201118 0.049637 9 8 0 1.682205 2.272111 0.188128 10 6 0 -1.379754 -1.405923 0.164351 11 6 0 -2.333421 -0.761799 -0.574942 12 6 0 -2.373196 0.636471 -0.559362 13 6 0 -1.461338 1.318416 0.194748 14 1 0 -1.218175 -2.459888 0.035883 15 1 0 -2.892101 -1.298103 -1.317615 16 1 0 -2.951089 1.154976 -1.300014 17 1 0 -1.364772 2.382822 0.088546 18 6 0 -0.943681 -0.824151 1.496667 19 1 0 0.025526 -1.196323 1.789201 20 1 0 -1.649067 -1.200625 2.230112 21 6 0 -0.993813 0.734923 1.515541 22 1 0 -0.050967 1.162145 1.821048 23 1 0 -1.719169 1.048242 2.259088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308819 0.000000 3 H 3.279112 1.063271 0.000000 4 C 2.308350 1.372088 2.180253 0.000000 5 H 3.281192 2.180543 2.640698 1.063593 0.000000 6 C 1.395871 2.309576 3.305127 1.480950 2.211706 7 C 1.394447 1.481598 2.211934 2.308983 3.307752 8 O 2.266733 3.475701 4.441725 2.436499 2.814574 9 O 2.265896 2.435247 2.815974 3.474758 4.446365 10 C 3.604940 2.974525 3.676036 2.265267 2.515056 11 C 4.437982 3.060966 3.379427 2.727893 2.768337 12 C 4.443062 2.726081 2.770930 3.056462 3.362867 13 C 3.621398 2.256072 2.497373 2.975350 3.666540 14 H 4.022812 3.688202 4.419784 2.641123 2.597544 15 H 5.285952 3.782307 3.939729 3.301390 2.985647 16 H 5.286304 3.291803 2.979584 3.763254 3.902390 17 H 4.050431 2.631576 2.568928 3.686834 4.404455 18 C 3.168467 3.243367 4.098413 2.907699 3.575943 19 H 2.630652 3.451600 4.446417 2.962340 3.702578 20 H 4.177983 4.287438 5.080951 3.922549 4.471959 21 C 3.183011 2.895948 3.556763 3.256122 4.108421 22 H 2.659617 2.950985 3.677523 3.470706 4.463777 23 H 4.192955 3.912801 4.454636 4.299840 5.090102 6 7 8 9 10 6 C 0.000000 7 C 2.287482 0.000000 8 O 1.191591 3.414500 0.000000 9 O 3.415538 1.191263 4.477841 0.000000 10 C 2.831649 3.764942 3.309630 4.785822 0.000000 11 C 3.782896 4.181818 4.450069 5.090396 1.367819 12 C 4.187057 3.782804 5.108525 4.436253 2.383707 13 C 3.784335 2.830078 4.821500 3.285033 2.725730 14 H 2.966108 4.450879 3.060044 5.552224 1.073989 15 H 4.454365 5.048671 4.999134 5.994828 2.120151 16 H 5.041397 4.454171 5.996010 4.992992 3.342404 17 H 4.473257 2.976412 5.588040 3.050613 3.789533 18 C 2.914489 3.446919 3.418788 4.265488 1.517790 19 H 2.421228 3.323280 2.700923 4.163898 2.158445 20 H 3.906289 4.492099 4.226757 5.227521 2.093334 21 C 3.481951 2.893953 4.329906 3.359470 2.560838 22 H 3.371963 2.399282 4.241553 2.627229 3.332461 23 H 4.526727 3.888177 5.295550 4.166062 3.244388 11 12 13 14 15 11 C 0.000000 12 C 1.398922 0.000000 13 C 2.383327 1.365729 0.000000 14 H 2.121411 3.357950 3.789452 0.000000 15 H 1.072990 2.141678 3.343725 2.446167 0.000000 16 H 2.140391 1.073021 2.116692 4.225501 2.453851 17 H 3.356656 2.118123 1.074041 4.845214 4.226018 18 C 2.495362 2.898998 2.559991 2.210175 3.455598 19 H 3.367880 3.824755 3.328206 2.493494 4.263240 20 H 2.920486 3.417668 3.243997 2.566331 3.760453 21 C 2.899112 2.493515 1.517741 3.527966 3.970323 22 H 3.827783 3.366814 2.158337 4.203369 4.896536 23 H 3.418374 2.922494 2.097849 4.183373 4.435528 16 17 18 19 20 16 H 0.000000 17 H 2.439693 0.000000 18 C 3.970901 3.527719 0.000000 19 H 4.892044 4.199457 1.078634 0.000000 20 H 4.439134 4.184283 1.085009 1.731672 0.000000 21 C 3.454667 2.211221 1.559994 2.200830 2.164791 22 H 4.260491 2.493531 2.201712 2.359923 2.881657 23 H 3.767788 2.572538 2.165300 2.881463 2.250147 21 22 23 21 C 0.000000 22 H 1.079264 0.000000 23 H 1.084976 1.728511 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.964196 -0.027643 0.389311 2 6 0 -0.373229 -0.677591 -1.152452 3 1 0 -0.055021 -1.300609 -1.953163 4 6 0 -0.394662 0.694286 -1.141657 5 1 0 -0.088063 1.339775 -1.929420 6 6 0 -1.454840 1.128945 -0.203409 7 6 0 -1.413749 -1.158145 -0.213561 8 8 0 -1.856888 2.214955 0.077355 9 8 0 -1.759587 -2.261825 0.071740 10 6 0 1.345065 1.379737 0.136991 11 6 0 2.284502 0.748705 -0.631245 12 6 0 2.307975 -0.649712 -0.660633 13 6 0 1.394885 -1.344936 0.079736 14 1 0 1.194754 2.439056 0.043699 15 1 0 2.842843 1.302056 -1.361565 16 1 0 2.873144 -1.150846 -1.422750 17 1 0 1.284876 -2.404222 -0.059461 18 6 0 0.914012 0.760672 1.454048 19 1 0 -0.048122 1.134381 1.767241 20 1 0 1.630250 1.105373 2.192579 21 6 0 0.945978 -0.798680 1.422727 22 1 0 0.000921 -1.224620 1.723149 23 1 0 1.674165 -1.143926 2.149172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2032247 0.9050385 0.6887798 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.1159490928 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999616 0.018656 0.001209 0.020433 Ang= 3.17 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603502495 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000077118 -0.000249227 -0.000618296 2 6 0.001106570 -0.000013856 -0.000970841 3 1 0.000033372 0.000025410 -0.000007363 4 6 0.000294686 -0.000122488 -0.000256915 5 1 0.000069987 0.000038044 0.000339266 6 6 0.000964463 -0.001167228 0.000036278 7 6 -0.001056833 0.000777321 0.001068503 8 8 -0.000602894 0.000694385 -0.000185742 9 8 0.000878235 0.000195411 -0.000804454 10 6 0.000417625 -0.000765766 0.000345246 11 6 -0.001692988 0.000681061 -0.000158804 12 6 -0.002387415 -0.001916772 -0.002218125 13 6 0.001518647 0.001818105 0.002270218 14 1 -0.000200764 -0.000046914 0.000032455 15 1 0.000471981 0.000252717 -0.000652394 16 1 -0.000349973 -0.000227835 -0.000157896 17 1 0.000129022 -0.000024699 0.000253676 18 6 0.000027711 0.000551899 0.000322539 19 1 0.000128907 0.000217842 0.000440563 20 1 0.000230009 0.000136895 0.000025564 21 6 0.000666648 -0.000274776 0.001259934 22 1 -0.000349396 -0.000375105 0.000086803 23 1 -0.000374717 -0.000204424 -0.000450213 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387415 RMS 0.000800690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003653293 RMS 0.000369105 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 27 28 30 31 32 34 35 38 39 40 41 45 46 48 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 --- -0.07025 0.00054 0.00254 0.00655 0.01074 Eigenvalues --- 0.01679 0.01816 0.01934 0.02128 0.02213 Eigenvalues --- 0.02384 0.02974 0.03077 0.03203 0.03401 Eigenvalues --- 0.03592 0.03785 0.04758 0.04858 0.05212 Eigenvalues --- 0.05343 0.06440 0.06888 0.07081 0.07141 Eigenvalues --- 0.07432 0.07959 0.08601 0.09463 0.09529 Eigenvalues --- 0.10856 0.10904 0.11787 0.14566 0.15460 Eigenvalues --- 0.16040 0.18489 0.19084 0.19379 0.19623 Eigenvalues --- 0.23688 0.23828 0.26030 0.27785 0.29436 Eigenvalues --- 0.31668 0.32792 0.34207 0.35828 0.35833 Eigenvalues --- 0.35887 0.35897 0.36009 0.36041 0.37047 Eigenvalues --- 0.37081 0.41455 0.42465 0.43648 0.55072 Eigenvalues --- 0.56935 1.01272 1.023041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D71 1 0.54066 0.50873 0.20092 0.16608 0.15520 D55 D6 D8 D78 D60 1 -0.14828 0.13011 -0.12784 -0.12732 0.12628 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05154 0.01225 0.00021 -0.07025 2 R2 0.05308 0.00690 -0.00005 0.00054 3 R3 0.00371 -0.00437 -0.00021 0.00254 4 R4 0.02622 -0.10554 0.00055 0.00655 5 R5 0.00587 -0.00574 0.00042 0.01074 6 R6 -0.34609 0.50873 0.00048 0.01679 7 R7 0.00365 -0.00540 0.00012 0.01816 8 R8 0.00451 -0.00308 0.00024 0.01934 9 R9 -0.38811 0.54066 0.00039 0.02128 10 R10 0.00542 -0.00218 0.00013 0.02213 11 R11 0.00507 -0.00248 0.00001 0.02384 12 R12 0.29152 0.03173 -0.00007 0.02974 13 R13 0.27143 0.03780 -0.00007 0.03077 14 R14 0.04674 -0.08791 -0.00027 0.03203 15 R15 0.00122 -0.00173 0.00013 0.03401 16 R16 0.00596 -0.00496 -0.00017 0.03592 17 R17 -0.23282 0.20092 0.00023 0.03785 18 R18 -0.00036 0.00281 -0.00029 0.04758 19 R19 0.04996 -0.10403 0.00000 0.04858 20 R20 -0.00037 0.00380 -0.00033 0.05212 21 R21 0.00121 -0.00328 -0.00038 0.05343 22 R22 0.00921 0.00618 -0.00024 0.06440 23 R23 -0.00093 -0.00092 0.00020 0.06888 24 R24 -0.00076 0.00251 -0.00003 0.07081 25 R25 -0.17351 0.03486 0.00024 0.07141 26 R26 -0.00408 0.00011 0.00009 0.07432 27 R27 -0.00075 0.00283 0.00016 0.07959 28 A1 0.03684 -0.02826 0.00033 0.08601 29 A2 0.02799 0.04342 -0.00006 0.09463 30 A3 -0.10457 -0.00395 0.00029 0.09529 31 A4 -0.00039 -0.08794 0.00029 0.10856 32 A5 0.01985 0.01959 -0.00010 0.10904 33 A6 0.03977 -0.00891 0.00006 0.11787 34 A7 0.07556 -0.02691 -0.00005 0.14566 35 A8 0.02339 0.03928 0.00008 0.15460 36 A9 0.02221 0.01094 0.00025 0.16040 37 A10 0.00972 -0.00147 0.00001 0.18489 38 A11 -0.10031 0.00640 -0.00007 0.19084 39 A12 0.01875 -0.08457 0.00011 0.19379 40 A13 0.08349 -0.03279 -0.00057 0.19623 41 A14 -0.04908 0.00237 0.00013 0.23688 42 A15 0.04803 -0.01600 -0.00011 0.23828 43 A16 -0.00003 0.01353 0.00069 0.26030 44 A17 -0.04854 -0.00033 -0.00004 0.27785 45 A18 0.04670 -0.00937 0.00025 0.29436 46 A19 -0.00054 0.00935 -0.00211 0.31668 47 A20 -0.07661 0.03780 0.00025 0.32792 48 A21 -0.05905 0.03390 0.00046 0.34207 49 A22 0.02783 -0.05099 -0.00018 0.35828 50 A23 0.02713 -0.00401 -0.00018 0.35833 51 A24 0.02746 -0.07328 -0.00038 0.35887 52 A25 0.05025 0.01261 -0.00031 0.35897 53 A26 -0.11834 0.03473 -0.00007 0.36009 54 A27 0.03400 0.00507 -0.00016 0.36041 55 A28 0.04156 0.00950 -0.00027 0.37047 56 A29 -0.01492 -0.00013 -0.00008 0.37081 57 A30 -0.02299 -0.01428 0.00363 0.41455 58 A31 0.04423 0.01661 -0.00059 0.42465 59 A32 -0.02368 -0.01456 -0.00122 0.43648 60 A33 -0.01630 -0.00401 -0.00005 0.55072 61 A34 0.01076 -0.04876 0.00022 0.56935 62 A35 0.05963 -0.02111 -0.00029 1.01272 63 A36 0.01457 -0.06834 -0.00097 1.02304 64 A37 0.05071 0.00611 0.000001000.00000 65 A38 -0.12144 0.03547 0.000001000.00000 66 A39 0.03562 0.01502 0.000001000.00000 67 A40 0.00264 -0.00571 0.000001000.00000 68 A41 -0.00194 -0.02201 0.000001000.00000 69 A42 0.03393 0.02310 0.000001000.00000 70 A43 0.00584 0.00132 0.000001000.00000 71 A44 -0.04156 -0.00040 0.000001000.00000 72 A45 0.00183 0.00138 0.000001000.00000 73 A46 -0.07129 0.06780 0.000001000.00000 74 A47 0.03234 0.02652 0.000001000.00000 75 A48 0.00267 -0.00940 0.000001000.00000 76 A49 0.00052 -0.01262 0.000001000.00000 77 A50 -0.03951 0.00025 0.000001000.00000 78 A51 0.00117 -0.00742 0.000001000.00000 79 A52 0.00320 0.00026 0.000001000.00000 80 A53 -0.07904 0.06798 0.000001000.00000 81 D1 -0.14012 0.03384 0.000001000.00000 82 D2 -0.07303 0.04023 0.000001000.00000 83 D3 0.14234 -0.03374 0.000001000.00000 84 D4 0.07495 -0.04358 0.000001000.00000 85 D5 -0.00190 0.00193 0.000001000.00000 86 D6 -0.15330 0.13011 0.000001000.00000 87 D7 -0.04722 0.09701 0.000001000.00000 88 D8 0.15465 -0.12784 0.000001000.00000 89 D9 0.00325 0.00034 0.000001000.00000 90 D10 0.10934 -0.03276 0.000001000.00000 91 D11 0.04555 -0.10181 0.000001000.00000 92 D12 -0.10585 0.02637 0.000001000.00000 93 D13 0.00023 -0.00673 0.000001000.00000 94 D14 0.01884 -0.11556 0.000001000.00000 95 D15 0.09331 -0.10402 0.000001000.00000 96 D16 -0.08627 0.01822 0.000001000.00000 97 D17 -0.01180 0.02976 0.000001000.00000 98 D18 -0.00926 0.00286 0.000001000.00000 99 D19 0.06521 0.01441 0.000001000.00000 100 D20 0.10329 0.00425 0.000001000.00000 101 D21 0.03847 0.01210 0.000001000.00000 102 D22 -0.01640 0.01792 0.000001000.00000 103 D23 0.06280 -0.00416 0.000001000.00000 104 D24 -0.00203 0.00370 0.000001000.00000 105 D25 -0.05690 0.00952 0.000001000.00000 106 D26 0.00288 -0.01278 0.000001000.00000 107 D27 -0.06194 -0.00493 0.000001000.00000 108 D28 -0.11682 0.00089 0.000001000.00000 109 D29 0.08037 -0.01883 0.000001000.00000 110 D30 0.00541 -0.02638 0.000001000.00000 111 D31 -0.02309 0.10932 0.000001000.00000 112 D32 -0.09804 0.10177 0.000001000.00000 113 D33 0.03261 -0.00713 0.000001000.00000 114 D34 -0.04235 -0.01468 0.000001000.00000 115 D35 -0.06087 0.01207 0.000001000.00000 116 D36 0.00109 0.01355 0.000001000.00000 117 D37 0.04976 0.00011 0.000001000.00000 118 D38 -0.09635 0.00449 0.000001000.00000 119 D39 -0.03439 0.00598 0.000001000.00000 120 D40 0.01428 -0.00747 0.000001000.00000 121 D41 -0.00390 0.01131 0.000001000.00000 122 D42 0.05806 0.01279 0.000001000.00000 123 D43 0.10672 -0.00065 0.000001000.00000 124 D44 -0.02988 0.00025 0.000001000.00000 125 D45 0.05578 0.00859 0.000001000.00000 126 D46 0.02107 0.00282 0.000001000.00000 127 D47 -0.06506 -0.01001 0.000001000.00000 128 D48 0.06939 0.02236 0.000001000.00000 129 D49 -0.05482 -0.02656 0.000001000.00000 130 D50 0.04101 -0.01377 0.000001000.00000 131 D51 0.05532 -0.03912 0.000001000.00000 132 D52 -0.01753 0.01952 0.000001000.00000 133 D53 -0.00321 -0.00583 0.000001000.00000 134 D54 0.06651 -0.12293 0.000001000.00000 135 D55 0.08083 -0.14828 0.000001000.00000 136 D56 -0.00806 0.01705 0.000001000.00000 137 D57 -0.01519 0.03077 0.000001000.00000 138 D58 -0.03483 0.03022 0.000001000.00000 139 D59 -0.02791 0.11256 0.000001000.00000 140 D60 -0.03504 0.12628 0.000001000.00000 141 D61 -0.05467 0.12573 0.000001000.00000 142 D62 0.04693 -0.02551 0.000001000.00000 143 D63 0.03980 -0.01179 0.000001000.00000 144 D64 0.02017 -0.01234 0.000001000.00000 145 D65 0.00092 -0.02189 0.000001000.00000 146 D66 0.01767 -0.03121 0.000001000.00000 147 D67 -0.01435 0.00138 0.000001000.00000 148 D68 0.00240 -0.00794 0.000001000.00000 149 D69 -0.06881 0.05337 0.000001000.00000 150 D70 0.01788 0.00025 0.000001000.00000 151 D71 -0.06769 0.15520 0.000001000.00000 152 D72 -0.08466 0.06425 0.000001000.00000 153 D73 0.00204 0.01113 0.000001000.00000 154 D74 -0.08354 0.16608 0.000001000.00000 155 D75 0.06521 -0.03754 0.000001000.00000 156 D76 0.03995 -0.02379 0.000001000.00000 157 D77 0.04538 -0.03534 0.000001000.00000 158 D78 0.05644 -0.12732 0.000001000.00000 159 D79 0.03119 -0.11357 0.000001000.00000 160 D80 0.03661 -0.12512 0.000001000.00000 161 D81 -0.02035 0.01934 0.000001000.00000 162 D82 -0.04561 0.03309 0.000001000.00000 163 D83 -0.04018 0.02154 0.000001000.00000 164 D84 -0.08260 0.05928 0.000001000.00000 165 D85 -0.08027 0.03105 0.000001000.00000 166 D86 -0.09721 0.03331 0.000001000.00000 167 D87 -0.00208 -0.00539 0.000001000.00000 168 D88 0.00036 -0.01411 0.000001000.00000 169 D89 0.01847 -0.01001 0.000001000.00000 170 D90 -0.00500 0.00505 0.000001000.00000 171 D91 -0.00256 -0.00367 0.000001000.00000 172 D92 0.01555 0.00043 0.000001000.00000 173 D93 -0.02076 0.00728 0.000001000.00000 174 D94 -0.01832 -0.00144 0.000001000.00000 175 D95 -0.00021 0.00266 0.000001000.00000 176 D96 0.05064 -0.04918 0.000001000.00000 177 D97 0.06482 -0.02105 0.000001000.00000 178 D98 0.04688 -0.02969 0.000001000.00000 RFO step: Lambda0=6.281290722D-07 Lambda=-1.81235918D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00960069 RMS(Int)= 0.00006354 Iteration 2 RMS(Cart)= 0.00007009 RMS(Int)= 0.00001495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63781 -0.00008 0.00000 0.00032 0.00033 2.63815 R2 2.63512 0.00023 0.00000 0.00123 0.00125 2.63638 R3 2.00929 0.00001 0.00000 0.00016 0.00016 2.00945 R4 2.59287 0.00052 0.00000 0.00181 0.00180 2.59467 R5 2.79981 0.00001 0.00000 0.00023 0.00024 2.80005 R6 4.26336 0.00092 0.00000 0.00509 0.00509 4.26845 R7 2.00990 -0.00030 0.00000 -0.00062 -0.00062 2.00928 R8 2.79859 0.00006 0.00000 0.00034 0.00033 2.79892 R9 4.28073 0.00057 0.00000 -0.00111 -0.00111 4.27962 R10 2.25178 -0.00094 0.00000 -0.00086 -0.00085 2.25093 R11 2.25116 -0.00009 0.00000 -0.00015 -0.00012 2.25104 R12 5.10401 0.00019 0.00000 -0.01707 -0.01706 5.08695 R13 4.96474 0.00071 0.00000 0.11174 0.11171 5.07646 R14 2.58480 0.00155 0.00000 0.00323 0.00324 2.58804 R15 2.02955 0.00001 0.00000 0.00005 0.00005 2.02959 R16 2.86821 0.00104 0.00000 0.00226 0.00225 2.87046 R17 2.64358 -0.00076 0.00000 -0.00263 -0.00261 2.64097 R18 2.02766 0.00008 0.00000 0.00020 0.00020 2.02786 R19 2.58085 0.00365 0.00000 0.00880 0.00881 2.58966 R20 2.02771 0.00019 0.00000 0.00029 0.00029 2.02800 R21 2.02964 -0.00004 0.00000 -0.00006 -0.00006 2.02959 R22 2.86811 0.00042 0.00000 0.00179 0.00180 2.86991 R23 2.03832 0.00020 0.00000 0.00044 0.00044 2.03876 R24 2.05037 -0.00018 0.00000 -0.00043 -0.00043 2.04994 R25 2.94796 -0.00034 0.00000 -0.00241 -0.00244 2.94553 R26 2.03951 -0.00002 0.00000 -0.00037 -0.00039 2.03913 R27 2.05031 -0.00012 0.00000 -0.00033 -0.00033 2.04998 A1 1.92210 0.00039 0.00000 0.00098 0.00099 1.92309 A2 2.20987 0.00007 0.00000 -0.00095 -0.00096 2.20892 A3 2.09133 -0.00009 0.00000 -0.00209 -0.00212 2.08921 A4 1.57423 0.00009 0.00000 0.00477 0.00479 1.57902 A5 1.88425 0.00005 0.00000 0.00031 0.00033 1.88458 A6 1.87937 -0.00011 0.00000 -0.00293 -0.00296 1.87640 A7 1.67936 -0.00009 0.00000 0.00376 0.00377 1.68313 A8 2.20989 0.00015 0.00000 -0.00049 -0.00050 2.20940 A9 1.88559 0.00001 0.00000 0.00001 0.00000 1.88559 A10 1.87024 0.00006 0.00000 0.00225 0.00223 1.87248 A11 2.09149 -0.00016 0.00000 -0.00127 -0.00126 2.09023 A12 1.58384 -0.00016 0.00000 -0.00376 -0.00375 1.58009 A13 1.67436 0.00010 0.00000 0.00606 0.00606 1.68042 A14 1.86195 -0.00018 0.00000 -0.00036 -0.00037 1.86158 A15 2.13175 0.00021 0.00000 0.00083 0.00086 2.13261 A16 2.28937 -0.00003 0.00000 -0.00049 -0.00052 2.28885 A17 1.86319 -0.00026 0.00000 -0.00099 -0.00103 1.86216 A18 2.13290 0.00010 0.00000 0.00054 0.00051 2.13341 A19 2.28651 0.00017 0.00000 0.00104 0.00096 2.28747 A20 1.11168 0.00019 0.00000 0.00876 0.00878 1.12046 A21 1.14860 -0.00008 0.00000 -0.02003 -0.02003 1.12857 A22 1.64170 0.00022 0.00000 0.00124 0.00124 1.64294 A23 1.71322 -0.00003 0.00000 0.00223 0.00223 1.71545 A24 1.71962 -0.00021 0.00000 -0.00044 -0.00044 1.71918 A25 2.09714 -0.00029 0.00000 -0.00190 -0.00190 2.09524 A26 2.08778 0.00023 0.00000 0.00078 0.00078 2.08856 A27 2.02409 0.00006 0.00000 -0.00012 -0.00013 2.02397 A28 2.07659 0.00005 0.00000 0.00046 0.00044 2.07703 A29 2.09642 0.00014 0.00000 -0.00067 -0.00069 2.09573 A30 2.08575 -0.00023 0.00000 -0.00196 -0.00198 2.08377 A31 2.07860 -0.00050 0.00000 -0.00201 -0.00201 2.07659 A32 2.08360 -0.00010 0.00000 -0.00003 -0.00004 2.08356 A33 2.09374 0.00060 0.00000 0.00214 0.00214 2.09588 A34 1.64819 -0.00001 0.00000 -0.00243 -0.00244 1.64574 A35 1.71194 0.00003 0.00000 0.00163 0.00163 1.71358 A36 1.71633 -0.00007 0.00000 0.00550 0.00551 1.72184 A37 2.09472 0.00003 0.00000 0.00018 0.00018 2.09490 A38 2.08773 0.00008 0.00000 -0.00107 -0.00107 2.08666 A39 2.02568 -0.00009 0.00000 -0.00098 -0.00099 2.02469 A40 1.94333 0.00006 0.00000 0.00092 0.00093 1.94426 A41 1.84792 0.00002 0.00000 0.00193 0.00192 1.84985 A42 1.96542 0.00013 0.00000 -0.00017 -0.00016 1.96526 A43 1.85575 -0.00002 0.00000 -0.00101 -0.00099 1.85476 A44 1.95027 -0.00012 0.00000 -0.00149 -0.00153 1.94874 A45 1.89410 -0.00007 0.00000 -0.00007 -0.00006 1.89404 A46 2.15831 -0.00022 0.00000 0.00379 0.00377 2.16209 A47 1.96448 0.00008 0.00000 0.00038 0.00037 1.96485 A48 1.94256 -0.00007 0.00000 0.00200 0.00204 1.94460 A49 1.85399 -0.00017 0.00000 -0.00431 -0.00432 1.84967 A50 1.95084 -0.00003 0.00000 -0.00157 -0.00162 1.94923 A51 1.89482 -0.00006 0.00000 -0.00083 -0.00082 1.89401 A52 1.85015 0.00027 0.00000 0.00436 0.00436 1.85452 A53 2.17440 0.00012 0.00000 -0.01460 -0.01459 2.15981 D1 -0.11741 0.00013 0.00000 0.00109 0.00110 -0.11631 D2 3.03920 0.00019 0.00000 0.00269 0.00269 3.04189 D3 0.11348 -0.00022 0.00000 0.00281 0.00281 0.11628 D4 -3.06109 0.00009 0.00000 0.01946 0.01945 -3.04164 D5 -0.01022 -0.00002 0.00000 0.00426 0.00426 -0.00596 D6 2.66639 -0.00008 0.00000 -0.00003 -0.00002 2.66636 D7 -1.83002 0.00007 0.00000 0.00767 0.00767 -1.82235 D8 -2.68330 -0.00007 0.00000 0.01089 0.01089 -2.67240 D9 -0.00669 -0.00013 0.00000 0.00660 0.00661 -0.00008 D10 1.78009 0.00001 0.00000 0.01430 0.01431 1.79440 D11 1.80434 0.00005 0.00000 0.00773 0.00772 1.81206 D12 -1.80224 -0.00001 0.00000 0.00344 0.00344 -1.79880 D13 -0.01546 0.00014 0.00000 0.01113 0.01113 -0.00432 D14 -2.77453 0.00014 0.00000 -0.00011 -0.00012 -2.77464 D15 0.40404 -0.00020 0.00000 -0.01876 -0.01877 0.38527 D16 -0.06394 0.00024 0.00000 -0.00591 -0.00591 -0.06984 D17 3.11463 -0.00011 0.00000 -0.02456 -0.02456 3.09007 D18 1.87135 0.00010 0.00000 -0.00753 -0.00756 1.86379 D19 -1.23327 -0.00024 0.00000 -0.02618 -0.02621 -1.25947 D20 1.25429 -0.00005 0.00000 -0.01080 -0.01081 1.24348 D21 -0.86083 -0.00008 0.00000 -0.01076 -0.01076 -0.87159 D22 -2.92016 0.00003 0.00000 -0.01145 -0.01146 -2.93162 D23 -0.99436 -0.00013 0.00000 -0.01098 -0.01097 -1.00532 D24 -3.10948 -0.00016 0.00000 -0.01093 -0.01092 -3.12040 D25 1.11438 -0.00006 0.00000 -0.01162 -0.01162 1.10275 D26 -2.93373 -0.00013 0.00000 -0.01205 -0.01205 -2.94578 D27 1.23434 -0.00016 0.00000 -0.01200 -0.01200 1.22233 D28 -0.82500 -0.00006 0.00000 -0.01269 -0.01270 -0.83770 D29 0.07489 -0.00001 0.00000 -0.00497 -0.00498 0.06991 D30 -3.08359 -0.00007 0.00000 -0.00675 -0.00675 -3.09034 D31 2.78866 0.00003 0.00000 -0.00871 -0.00871 2.77995 D32 -0.36982 -0.00003 0.00000 -0.01048 -0.01048 -0.38030 D33 -1.84894 -0.00012 0.00000 -0.00973 -0.00973 -1.85867 D34 1.27576 -0.00018 0.00000 -0.01150 -0.01150 1.26426 D35 1.02185 0.00028 0.00000 -0.00843 -0.00844 1.01341 D36 3.13830 0.00003 0.00000 -0.00974 -0.00975 3.12855 D37 -1.08610 0.00003 0.00000 -0.00942 -0.00944 -1.09553 D38 -1.22835 0.00017 0.00000 -0.00696 -0.00697 -1.23532 D39 0.88810 -0.00008 0.00000 -0.00827 -0.00827 0.87982 D40 2.94689 -0.00008 0.00000 -0.00796 -0.00796 2.93892 D41 2.95863 0.00035 0.00000 -0.00566 -0.00566 2.95297 D42 -1.20810 0.00010 0.00000 -0.00697 -0.00697 -1.21507 D43 0.85069 0.00010 0.00000 -0.00666 -0.00666 0.84403 D44 1.41599 -0.00013 0.00000 0.01107 0.01107 1.42705 D45 -1.70650 -0.00005 0.00000 0.01309 0.01309 -1.69342 D46 -1.42922 -0.00013 0.00000 -0.00607 -0.00608 -1.43529 D47 1.67053 0.00025 0.00000 0.01501 0.01502 1.68555 D48 0.94092 0.00016 0.00000 -0.00375 -0.00380 0.93712 D49 -0.92174 0.00009 0.00000 -0.00079 -0.00079 -0.92253 D50 -1.17580 -0.00006 0.00000 -0.00100 -0.00099 -1.17679 D51 1.72901 -0.00028 0.00000 -0.01162 -0.01162 1.71739 D52 -2.95392 -0.00011 0.00000 -0.00400 -0.00399 -2.95790 D53 -0.04911 -0.00033 0.00000 -0.01462 -0.01462 -0.06372 D54 0.60798 -0.00013 0.00000 -0.00062 -0.00062 0.60737 D55 -2.77039 -0.00035 0.00000 -0.01124 -0.01124 -2.78164 D56 -1.03496 0.00010 0.00000 0.00320 0.00321 -1.03175 D57 -3.04465 0.00009 0.00000 0.00284 0.00283 -3.04182 D58 1.17133 0.00009 0.00000 0.00181 0.00179 1.17311 D59 -2.77420 -0.00009 0.00000 0.00181 0.00183 -2.77237 D60 1.49929 -0.00010 0.00000 0.00145 0.00145 1.50074 D61 -0.56792 -0.00010 0.00000 0.00042 0.00040 -0.56752 D62 0.77068 -0.00003 0.00000 0.00548 0.00550 0.77617 D63 -1.23902 -0.00004 0.00000 0.00512 0.00512 -1.23390 D64 2.97696 -0.00004 0.00000 0.00409 0.00407 2.98103 D65 -0.00216 0.00003 0.00000 0.00221 0.00221 0.00005 D66 2.89078 0.00010 0.00000 0.00293 0.00293 2.89371 D67 -2.90844 0.00019 0.00000 0.01259 0.01259 -2.89585 D68 -0.01550 0.00027 0.00000 0.01331 0.01331 -0.00219 D69 1.17615 0.00000 0.00000 0.00129 0.00128 1.17743 D70 2.95623 0.00003 0.00000 0.00175 0.00175 2.95798 D71 -0.60766 0.00007 0.00000 -0.00347 -0.00348 -0.61113 D72 -1.71533 0.00002 0.00000 0.00088 0.00088 -1.71445 D73 0.06476 0.00006 0.00000 0.00135 0.00135 0.06610 D74 2.78405 0.00009 0.00000 -0.00387 -0.00388 2.78018 D75 -1.17012 -0.00004 0.00000 0.00347 0.00349 -1.16663 D76 1.03557 -0.00008 0.00000 0.00326 0.00325 1.03883 D77 3.04169 0.00010 0.00000 0.00700 0.00700 3.04869 D78 0.57477 -0.00007 0.00000 0.00365 0.00367 0.57843 D79 2.78046 -0.00011 0.00000 0.00345 0.00343 2.78389 D80 -1.49662 0.00007 0.00000 0.00718 0.00717 -1.48944 D81 -2.97295 -0.00001 0.00000 -0.00109 -0.00107 -2.97403 D82 -0.76726 -0.00005 0.00000 -0.00129 -0.00131 -0.76857 D83 1.23885 0.00013 0.00000 0.00244 0.00243 1.24129 D84 0.38781 0.00000 0.00000 0.00167 0.00168 0.38950 D85 2.39267 0.00004 0.00000 0.00386 0.00387 2.39654 D86 -1.82677 -0.00013 0.00000 0.00235 0.00236 -1.82441 D87 -0.00466 -0.00001 0.00000 -0.00226 -0.00226 -0.00692 D88 -2.20589 0.00005 0.00000 -0.00398 -0.00400 -2.20988 D89 2.04265 -0.00022 0.00000 -0.00789 -0.00789 2.03477 D90 2.19790 0.00008 0.00000 -0.00236 -0.00237 2.19553 D91 -0.00333 0.00014 0.00000 -0.00409 -0.00410 -0.00744 D92 -2.03798 -0.00013 0.00000 -0.00799 -0.00800 -2.04597 D93 -2.04458 -0.00007 0.00000 -0.00450 -0.00450 -2.04908 D94 2.03737 0.00000 0.00000 -0.00622 -0.00623 2.03114 D95 0.00273 -0.00027 0.00000 -0.01012 -0.01012 -0.00740 D96 -0.40074 -0.00005 0.00000 -0.00100 -0.00101 -0.40175 D97 1.81244 -0.00003 0.00000 -0.00015 -0.00018 1.81225 D98 -2.40923 0.00003 0.00000 0.00064 0.00061 -2.40862 Item Value Threshold Converged? Maximum Force 0.003653 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.073044 0.001800 NO RMS Displacement 0.009613 0.001200 NO Predicted change in Energy=-9.228324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.922763 0.042199 0.425870 2 6 0 0.302145 0.711811 -1.075685 3 1 0 -0.033115 1.350806 -1.856718 4 6 0 0.341110 -0.660431 -1.101549 5 1 0 0.037235 -1.288083 -1.904197 6 6 0 1.417309 -1.105965 -0.186655 7 6 0 1.353060 1.181676 -0.142780 8 8 0 1.831626 -2.194051 0.064806 9 8 0 1.705141 2.281484 0.149475 10 6 0 -1.383422 -1.406507 0.162623 11 6 0 -2.336119 -0.758624 -0.577804 12 6 0 -2.375598 0.638219 -0.558162 13 6 0 -1.459565 1.317713 0.201536 14 1 0 -1.226102 -2.460915 0.032303 15 1 0 -2.886144 -1.290492 -1.330214 16 1 0 -2.953847 1.159018 -1.297144 17 1 0 -1.362090 2.382566 0.101103 18 6 0 -0.948587 -0.829359 1.498708 19 1 0 0.020615 -1.201868 1.791687 20 1 0 -1.653670 -1.207527 2.231233 21 6 0 -0.997391 0.728397 1.522720 22 1 0 -0.055396 1.152010 1.835077 23 1 0 -1.729514 1.038842 2.260565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308560 0.000000 3 H 3.278432 1.063356 0.000000 4 C 2.308316 1.373039 2.180688 0.000000 5 H 3.279341 2.180869 2.640254 1.063265 0.000000 6 C 1.396049 2.310471 3.305838 1.481126 2.210819 7 C 1.395110 1.481724 2.210807 2.310116 3.306614 8 O 2.267043 3.476214 4.442468 2.435983 2.813821 9 O 2.266750 2.435834 2.812917 3.475702 4.443117 10 C 3.619241 2.976880 3.674758 2.264678 2.510784 11 C 4.448230 3.061127 3.374781 2.729744 2.769920 12 C 4.449659 2.728287 2.771508 3.059781 3.368118 13 C 3.621796 2.258768 2.504449 2.975485 3.669427 14 H 4.041760 3.691797 4.418239 2.642634 2.592602 15 H 5.290131 3.773486 3.923448 3.296124 2.979196 16 H 5.291256 3.294013 2.980031 3.769004 3.911954 17 H 4.046363 2.635513 2.581427 3.688779 4.410556 18 C 3.186729 3.250697 4.104886 2.907436 3.572399 19 H 2.651664 3.458793 4.453077 2.960858 3.696927 20 H 4.196668 4.294738 5.087496 3.922486 4.468493 21 C 3.193939 2.905301 3.569008 3.256871 4.108577 22 H 2.670329 2.965492 3.697210 3.473604 4.465960 23 H 4.206962 3.919840 4.463979 4.298699 5.087359 6 7 8 9 10 6 C 0.000000 7 C 2.288964 0.000000 8 O 1.191143 3.415794 0.000000 9 O 3.416233 1.191198 4.478123 0.000000 10 C 2.838382 3.778928 3.311545 4.810475 0.000000 11 C 3.789705 4.190948 4.454604 5.109107 1.369531 12 C 4.191222 3.790880 5.109851 4.455726 2.384292 13 C 3.781708 2.836885 4.814885 3.308614 2.725561 14 H 2.978498 4.466676 3.069523 5.576402 1.074015 15 H 4.456623 5.049006 5.001985 6.002366 2.121366 16 H 5.046815 4.458981 5.999894 5.005877 3.343512 17 H 4.469644 2.978868 5.580911 3.069277 3.789633 18 C 2.917948 3.469340 3.412923 4.305815 1.518982 19 H 2.423590 3.346469 2.691896 4.203359 2.160335 20 H 3.909912 4.514936 4.220654 5.271482 2.095657 21 C 3.481038 2.916157 4.320827 3.406106 2.560605 22 H 3.369675 2.428280 4.229755 2.686346 3.332681 23 H 4.526762 3.911359 5.287217 4.218733 3.240505 11 12 13 14 15 11 C 0.000000 12 C 1.397539 0.000000 13 C 2.384720 1.370390 0.000000 14 H 2.121830 3.357770 3.789613 0.000000 15 H 1.073095 2.139311 3.344267 2.445830 0.000000 16 H 2.139249 1.073172 2.122288 4.225689 2.450669 17 H 3.358083 2.122399 1.074012 4.845878 4.226437 18 C 2.498429 2.901871 2.560013 2.211183 3.459707 19 H 3.371224 3.827473 3.326831 2.496985 4.266541 20 H 2.925396 3.421795 3.245640 2.566922 3.769586 21 C 2.900969 2.497529 1.518691 3.527798 3.972723 22 H 3.830694 3.372671 2.160464 4.204018 4.898777 23 H 3.413970 2.919443 2.095290 4.179339 4.433654 16 17 18 19 20 16 H 0.000000 17 H 2.446601 0.000000 18 C 3.973852 3.527144 0.000000 19 H 4.895108 4.197394 1.078867 0.000000 20 H 4.443022 4.184644 1.084779 1.731030 0.000000 21 C 3.459015 2.211397 1.558705 2.198773 2.163444 22 H 4.267538 2.495673 2.199263 2.355505 2.877296 23 H 3.764403 2.569800 2.163434 2.881593 2.247840 21 22 23 21 C 0.000000 22 H 1.079060 0.000000 23 H 1.084802 1.731046 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.968400 -0.003840 0.392771 2 6 0 -0.384460 -0.685251 -1.142242 3 1 0 -0.075507 -1.317377 -1.939544 4 6 0 -0.388643 0.687781 -1.141618 5 1 0 -0.078943 1.322873 -1.936147 6 6 0 -1.441499 1.142733 -0.204468 7 6 0 -1.435223 -1.146222 -0.204741 8 8 0 -1.824658 2.235920 0.072935 9 8 0 -1.811608 -2.242183 0.071224 10 6 0 1.370176 1.365463 0.113798 11 6 0 2.296600 0.708034 -0.651147 12 6 0 2.300589 -0.689480 -0.658463 13 6 0 1.377113 -1.360055 0.100147 14 1 0 1.238243 2.425831 0.005525 15 1 0 2.850534 1.240188 -1.400480 16 1 0 2.855986 -1.210433 -1.414665 17 1 0 1.251182 -2.419967 -0.019139 18 6 0 0.937573 0.773897 1.444290 19 1 0 -0.018023 1.165125 1.756910 20 1 0 1.661258 1.119913 2.174563 21 6 0 0.946824 -0.784768 1.438176 22 1 0 -0.001691 -1.190322 1.754745 23 1 0 1.679995 -1.127804 2.160381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024277 0.9001944 0.6861659 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1782772577 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.004716 -0.001289 0.006841 Ang= 0.96 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603588592 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000192373 -0.000190734 0.000016001 2 6 0.000131199 -0.000149453 -0.000169282 3 1 -0.000059874 0.000017231 0.000053880 4 6 -0.000124775 0.000095763 0.000058146 5 1 -0.000038527 -0.000061995 0.000037832 6 6 0.000233336 0.000093565 0.000021259 7 6 0.000121292 0.000177768 -0.000145570 8 8 -0.000086699 0.000002284 0.000009043 9 8 -0.000065481 -0.000023450 0.000076889 10 6 0.000190781 -0.000172228 0.000232008 11 6 -0.000216273 -0.000012757 -0.000017395 12 6 0.000378280 0.000349998 0.000088488 13 6 -0.000433969 -0.000015439 -0.000187741 14 1 0.000081518 0.000037247 -0.000040796 15 1 0.000018231 0.000004832 -0.000070659 16 1 0.000002378 -0.000000831 0.000023863 17 1 0.000019578 -0.000018618 0.000036231 18 6 -0.000013031 -0.000064626 -0.000093592 19 1 0.000011254 -0.000051329 0.000081833 20 1 0.000024553 -0.000011707 0.000002695 21 6 0.000000118 0.000000757 0.000048101 22 1 -0.000000574 -0.000019327 -0.000051675 23 1 0.000019058 0.000013048 -0.000009560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433969 RMS 0.000123026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373412 RMS 0.000048103 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 27 28 30 31 32 34 35 39 40 41 45 46 48 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 --- -0.06909 0.00042 0.00240 0.00671 0.01040 Eigenvalues --- 0.01662 0.01774 0.01928 0.02110 0.02208 Eigenvalues --- 0.02365 0.02979 0.03053 0.03212 0.03412 Eigenvalues --- 0.03578 0.03804 0.04741 0.04854 0.05224 Eigenvalues --- 0.05326 0.06441 0.06880 0.07065 0.07132 Eigenvalues --- 0.07410 0.07949 0.08554 0.09453 0.09500 Eigenvalues --- 0.10851 0.10894 0.11813 0.14533 0.15443 Eigenvalues --- 0.16030 0.18498 0.19066 0.19293 0.19621 Eigenvalues --- 0.23686 0.23867 0.26055 0.27793 0.29447 Eigenvalues --- 0.31839 0.32821 0.34234 0.35828 0.35833 Eigenvalues --- 0.35888 0.35899 0.36009 0.36042 0.37049 Eigenvalues --- 0.37081 0.41763 0.42504 0.43894 0.55124 Eigenvalues --- 0.56941 1.01320 1.023421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D71 1 0.54145 0.51124 0.19872 0.16500 0.15846 D55 D6 D78 D80 D8 1 -0.14484 0.13216 -0.13050 -0.12800 -0.12368 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05121 0.01205 0.00012 -0.06909 2 R2 0.05222 0.00686 -0.00003 0.00042 3 R3 0.00383 -0.00435 0.00002 0.00240 4 R4 0.02754 -0.10503 -0.00002 0.00671 5 R5 0.00574 -0.00529 -0.00001 0.01040 6 R6 -0.35078 0.51124 -0.00001 0.01662 7 R7 0.00385 -0.00545 0.00003 0.01774 8 R8 0.00505 -0.00295 0.00000 0.01928 9 R9 -0.39101 0.54145 -0.00002 0.02110 10 R10 0.00532 -0.00201 -0.00001 0.02208 11 R11 0.00557 -0.00257 0.00000 0.02365 12 R12 0.29268 0.03025 0.00003 0.02979 13 R13 0.25838 0.04279 -0.00006 0.03053 14 R14 0.04742 -0.08711 0.00004 0.03212 15 R15 0.00126 -0.00168 0.00002 0.03412 16 R16 0.00590 -0.00435 -0.00003 0.03578 17 R17 -0.23162 0.19872 0.00002 0.03804 18 R18 -0.00040 0.00283 0.00005 0.04741 19 R19 0.04964 -0.10201 -0.00008 0.04854 20 R20 -0.00042 0.00384 0.00007 0.05224 21 R21 0.00126 -0.00320 -0.00003 0.05326 22 R22 0.00977 0.00610 0.00003 0.06441 23 R23 -0.00099 -0.00093 0.00002 0.06880 24 R24 -0.00074 0.00260 0.00001 0.07065 25 R25 -0.17176 0.03450 0.00000 0.07132 26 R26 -0.00386 0.00030 0.00002 0.07410 27 R27 -0.00074 0.00289 -0.00005 0.07949 28 A1 0.03654 -0.02773 0.00011 0.08554 29 A2 0.02673 0.04311 0.00010 0.09453 30 A3 -0.10450 -0.00224 -0.00010 0.09500 31 A4 0.00117 -0.08893 -0.00008 0.10851 32 A5 0.01970 0.01949 -0.00009 0.10894 33 A6 0.03982 -0.00938 -0.00007 0.11813 34 A7 0.07551 -0.02620 -0.00005 0.14533 35 A8 0.02237 0.03989 0.00000 0.15443 36 A9 0.02128 0.01102 0.00000 0.16030 37 A10 0.00963 -0.00133 0.00003 0.18498 38 A11 -0.09964 0.00497 0.00008 0.19066 39 A12 0.02042 -0.08385 0.00006 0.19293 40 A13 0.08363 -0.03111 -0.00003 0.19621 41 A14 -0.04821 0.00242 0.00002 0.23686 42 A15 0.04724 -0.01537 0.00009 0.23867 43 A16 -0.00022 0.01280 -0.00005 0.26055 44 A17 -0.04796 -0.00031 -0.00004 0.27793 45 A18 0.04685 -0.00918 0.00004 0.29447 46 A19 -0.00009 0.00933 0.00017 0.31839 47 A20 -0.07707 0.04273 0.00003 0.32821 48 A21 -0.05611 0.03179 -0.00002 0.34234 49 A22 0.02851 -0.05003 0.00000 0.35828 50 A23 0.02770 -0.00386 -0.00001 0.35833 51 A24 0.02810 -0.07282 0.00003 0.35888 52 A25 0.04953 0.01178 0.00001 0.35899 53 A26 -0.11824 0.03437 0.00002 0.36009 54 A27 0.03353 0.00603 -0.00003 0.36042 55 A28 0.04111 0.00931 0.00001 0.37049 56 A29 -0.01456 0.00008 0.00003 0.37081 57 A30 -0.02218 -0.01438 -0.00002 0.41763 58 A31 0.04362 0.01680 0.00031 0.42504 59 A32 -0.02290 -0.01459 0.00036 0.43894 60 A33 -0.01626 -0.00320 -0.00004 0.55124 61 A34 0.01223 -0.05011 0.00016 0.56941 62 A35 0.05968 -0.02144 -0.00002 1.01320 63 A36 0.01468 -0.06870 0.00000 1.02342 64 A37 0.04992 0.00712 0.000001000.00000 65 A38 -0.12123 0.03690 0.000001000.00000 66 A39 0.03510 0.01412 0.000001000.00000 67 A40 0.00229 -0.00374 0.000001000.00000 68 A41 -0.00184 -0.02208 0.000001000.00000 69 A42 0.03332 0.02313 0.000001000.00000 70 A43 0.00585 0.00122 0.000001000.00000 71 A44 -0.04087 -0.00140 0.000001000.00000 72 A45 0.00193 0.00052 0.000001000.00000 73 A46 -0.07180 0.06580 0.000001000.00000 74 A47 0.03196 0.02630 0.000001000.00000 75 A48 0.00263 -0.01075 0.000001000.00000 76 A49 0.00100 -0.01260 0.000001000.00000 77 A50 -0.03955 0.00093 0.000001000.00000 78 A51 0.00169 -0.00747 0.000001000.00000 79 A52 0.00289 0.00133 0.000001000.00000 80 A53 -0.07806 0.06956 0.000001000.00000 81 D1 -0.13871 0.03816 0.000001000.00000 82 D2 -0.07223 0.04632 0.000001000.00000 83 D3 0.14026 -0.03776 0.000001000.00000 84 D4 0.07205 -0.04648 0.000001000.00000 85 D5 -0.00227 0.00737 0.000001000.00000 86 D6 -0.15535 0.13216 0.000001000.00000 87 D7 -0.04919 0.10102 0.000001000.00000 88 D8 0.15558 -0.12368 0.000001000.00000 89 D9 0.00250 0.00110 0.000001000.00000 90 D10 0.10867 -0.03004 0.000001000.00000 91 D11 0.04663 -0.09819 0.000001000.00000 92 D12 -0.10645 0.02660 0.000001000.00000 93 D13 -0.00028 -0.00454 0.000001000.00000 94 D14 0.02187 -0.11439 0.000001000.00000 95 D15 0.09784 -0.10435 0.000001000.00000 96 D16 -0.08429 0.02006 0.000001000.00000 97 D17 -0.00832 0.03010 0.000001000.00000 98 D18 -0.00707 0.00447 0.000001000.00000 99 D19 0.06890 0.01451 0.000001000.00000 100 D20 0.10342 0.00057 0.000001000.00000 101 D21 0.03920 0.00771 0.000001000.00000 102 D22 -0.01576 0.01511 0.000001000.00000 103 D23 0.06349 -0.00696 0.000001000.00000 104 D24 -0.00073 0.00019 0.000001000.00000 105 D25 -0.05569 0.00758 0.000001000.00000 106 D26 0.00375 -0.01565 0.000001000.00000 107 D27 -0.06047 -0.00851 0.000001000.00000 108 D28 -0.11543 -0.00111 0.000001000.00000 109 D29 0.08011 -0.02195 0.000001000.00000 110 D30 0.00596 -0.03151 0.000001000.00000 111 D31 -0.02504 0.10371 0.000001000.00000 112 D32 -0.09919 0.09415 0.000001000.00000 113 D33 0.03211 -0.01106 0.000001000.00000 114 D34 -0.04204 -0.02062 0.000001000.00000 115 D35 -0.05960 0.00944 0.000001000.00000 116 D36 0.00207 0.01015 0.000001000.00000 117 D37 0.05064 -0.00232 0.000001000.00000 118 D38 -0.09458 0.00084 0.000001000.00000 119 D39 -0.03292 0.00155 0.000001000.00000 120 D40 0.01565 -0.01092 0.000001000.00000 121 D41 -0.00299 0.00925 0.000001000.00000 122 D42 0.05868 0.00996 0.000001000.00000 123 D43 0.10725 -0.00251 0.000001000.00000 124 D44 -0.02975 0.00375 0.000001000.00000 125 D45 0.05513 0.01435 0.000001000.00000 126 D46 0.01896 0.00144 0.000001000.00000 127 D47 -0.06799 -0.00980 0.000001000.00000 128 D48 0.06916 0.01936 0.000001000.00000 129 D49 -0.05439 -0.03093 0.000001000.00000 130 D50 0.04161 -0.01192 0.000001000.00000 131 D51 0.05842 -0.03666 0.000001000.00000 132 D52 -0.01793 0.02065 0.000001000.00000 133 D53 -0.00112 -0.00409 0.000001000.00000 134 D54 0.06814 -0.12010 0.000001000.00000 135 D55 0.08495 -0.14484 0.000001000.00000 136 D56 -0.00885 0.01538 0.000001000.00000 137 D57 -0.01589 0.02834 0.000001000.00000 138 D58 -0.03547 0.02883 0.000001000.00000 139 D59 -0.02990 0.10967 0.000001000.00000 140 D60 -0.03693 0.12263 0.000001000.00000 141 D61 -0.05652 0.12312 0.000001000.00000 142 D62 0.04705 -0.02652 0.000001000.00000 143 D63 0.04002 -0.01356 0.000001000.00000 144 D64 0.02043 -0.01307 0.000001000.00000 145 D65 0.00104 -0.02517 0.000001000.00000 146 D66 0.01873 -0.03006 0.000001000.00000 147 D67 -0.01667 -0.00265 0.000001000.00000 148 D68 0.00103 -0.00754 0.000001000.00000 149 D69 -0.06893 0.05580 0.000001000.00000 150 D70 0.01843 0.00168 0.000001000.00000 151 D71 -0.06884 0.15846 0.000001000.00000 152 D72 -0.08587 0.06234 0.000001000.00000 153 D73 0.00148 0.00823 0.000001000.00000 154 D74 -0.08578 0.16500 0.000001000.00000 155 D75 0.06495 -0.03948 0.000001000.00000 156 D76 0.03933 -0.02603 0.000001000.00000 157 D77 0.04465 -0.03699 0.000001000.00000 158 D78 0.05736 -0.13050 0.000001000.00000 159 D79 0.03174 -0.11704 0.000001000.00000 160 D80 0.03706 -0.12800 0.000001000.00000 161 D81 -0.02097 0.01820 0.000001000.00000 162 D82 -0.04659 0.03166 0.000001000.00000 163 D83 -0.04127 0.02070 0.000001000.00000 164 D84 -0.08286 0.06188 0.000001000.00000 165 D85 -0.08057 0.03448 0.000001000.00000 166 D86 -0.09691 0.03510 0.000001000.00000 167 D87 -0.00166 -0.00257 0.000001000.00000 168 D88 0.00122 -0.00984 0.000001000.00000 169 D89 0.01943 -0.00740 0.000001000.00000 170 D90 -0.00500 0.00970 0.000001000.00000 171 D91 -0.00212 0.00243 0.000001000.00000 172 D92 0.01609 0.00487 0.000001000.00000 173 D93 -0.02022 0.01071 0.000001000.00000 174 D94 -0.01734 0.00344 0.000001000.00000 175 D95 0.00087 0.00588 0.000001000.00000 176 D96 0.05031 -0.04559 0.000001000.00000 177 D97 0.06386 -0.01828 0.000001000.00000 178 D98 0.04615 -0.02597 0.000001000.00000 RFO step: Lambda0=1.963400021D-07 Lambda=-3.81431622D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00550780 RMS(Int)= 0.00002407 Iteration 2 RMS(Cart)= 0.00002554 RMS(Int)= 0.00000981 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63815 -0.00015 0.00000 -0.00029 -0.00028 2.63787 R2 2.63638 0.00007 0.00000 -0.00005 -0.00004 2.63634 R3 2.00945 -0.00001 0.00000 -0.00001 -0.00001 2.00944 R4 2.59467 -0.00001 0.00000 0.00012 0.00011 2.59478 R5 2.80005 0.00002 0.00000 0.00001 0.00001 2.80006 R6 4.26845 0.00007 0.00000 -0.00286 -0.00287 4.26558 R7 2.00928 0.00002 0.00000 0.00006 0.00006 2.00934 R8 2.79892 0.00003 0.00000 0.00016 0.00016 2.79909 R9 4.27962 -0.00007 0.00000 -0.00110 -0.00111 4.27852 R10 2.25093 -0.00001 0.00000 0.00003 0.00005 2.25098 R11 2.25104 -0.00002 0.00000 -0.00004 -0.00003 2.25101 R12 5.08695 -0.00003 0.00000 -0.01354 -0.01353 5.07341 R13 5.07646 0.00000 0.00000 0.00965 0.00965 5.08611 R14 2.58804 0.00022 0.00000 0.00085 0.00086 2.58890 R15 2.02959 -0.00002 0.00000 -0.00011 -0.00011 2.02948 R16 2.87046 -0.00007 0.00000 -0.00051 -0.00052 2.86994 R17 2.64097 0.00016 0.00000 0.00026 0.00027 2.64124 R18 2.02786 0.00004 0.00000 0.00013 0.00013 2.02799 R19 2.58966 -0.00037 0.00000 -0.00040 -0.00040 2.58927 R20 2.02800 -0.00002 0.00000 -0.00006 -0.00006 2.02795 R21 2.02959 -0.00002 0.00000 -0.00004 -0.00004 2.02955 R22 2.86991 0.00008 0.00000 0.00062 0.00062 2.87053 R23 2.03876 0.00002 0.00000 0.00017 0.00017 2.03893 R24 2.04994 -0.00001 0.00000 -0.00004 -0.00004 2.04990 R25 2.94553 0.00009 0.00000 0.00013 0.00012 2.94564 R26 2.03913 -0.00003 0.00000 -0.00024 -0.00024 2.03889 R27 2.04998 -0.00002 0.00000 -0.00010 -0.00010 2.04988 A1 1.92309 0.00006 0.00000 0.00026 0.00026 1.92335 A2 2.20892 0.00004 0.00000 0.00009 0.00009 2.20900 A3 2.08921 -0.00001 0.00000 -0.00006 -0.00005 2.08916 A4 1.57902 -0.00004 0.00000 0.00255 0.00256 1.58158 A5 1.88458 -0.00001 0.00000 0.00029 0.00029 1.88487 A6 1.87640 -0.00001 0.00000 -0.00069 -0.00071 1.87570 A7 1.68313 0.00000 0.00000 -0.00306 -0.00307 1.68007 A8 2.20940 0.00001 0.00000 0.00031 0.00031 2.20971 A9 1.88559 0.00001 0.00000 -0.00032 -0.00031 1.88528 A10 1.87248 0.00004 0.00000 0.00100 0.00099 1.87347 A11 2.09023 -0.00002 0.00000 -0.00011 -0.00011 2.09012 A12 1.58009 -0.00002 0.00000 -0.00239 -0.00238 1.57771 A13 1.68042 -0.00004 0.00000 0.00199 0.00199 1.68240 A14 1.86158 -0.00002 0.00000 0.00002 0.00001 1.86159 A15 2.13261 0.00005 0.00000 0.00007 0.00007 2.13268 A16 2.28885 -0.00003 0.00000 -0.00010 -0.00010 2.28875 A17 1.86216 -0.00006 0.00000 -0.00043 -0.00044 1.86172 A18 2.13341 0.00002 0.00000 0.00024 0.00025 2.13366 A19 2.28747 0.00003 0.00000 0.00017 0.00017 2.28764 A20 1.12046 0.00004 0.00000 0.00708 0.00706 1.12752 A21 1.12857 0.00002 0.00000 -0.00652 -0.00653 1.12204 A22 1.64294 -0.00008 0.00000 0.00079 0.00081 1.64375 A23 1.71545 -0.00002 0.00000 -0.00057 -0.00057 1.71488 A24 1.71918 0.00006 0.00000 0.00021 0.00019 1.71937 A25 2.09524 0.00004 0.00000 0.00013 0.00013 2.09537 A26 2.08856 -0.00002 0.00000 -0.00077 -0.00078 2.08778 A27 2.02397 0.00000 0.00000 0.00045 0.00045 2.02442 A28 2.07703 -0.00004 0.00000 -0.00027 -0.00027 2.07676 A29 2.09573 0.00003 0.00000 0.00024 0.00024 2.09598 A30 2.08377 0.00000 0.00000 -0.00015 -0.00015 2.08362 A31 2.07659 0.00005 0.00000 0.00010 0.00009 2.07668 A32 2.08356 -0.00001 0.00000 0.00010 0.00010 2.08366 A33 2.09588 -0.00003 0.00000 -0.00005 -0.00005 2.09583 A34 1.64574 -0.00003 0.00000 -0.00118 -0.00117 1.64457 A35 1.71358 0.00002 0.00000 0.00005 0.00005 1.71362 A36 1.72184 -0.00002 0.00000 0.00087 0.00085 1.72269 A37 2.09490 -0.00001 0.00000 0.00033 0.00033 2.09523 A38 2.08666 0.00002 0.00000 0.00044 0.00044 2.08710 A39 2.02469 0.00000 0.00000 -0.00064 -0.00064 2.02405 A40 1.94426 0.00000 0.00000 -0.00030 -0.00030 1.94396 A41 1.84985 0.00003 0.00000 0.00001 0.00001 1.84985 A42 1.96526 -0.00005 0.00000 -0.00027 -0.00028 1.96498 A43 1.85476 -0.00003 0.00000 -0.00002 -0.00001 1.85475 A44 1.94874 0.00004 0.00000 0.00038 0.00036 1.94911 A45 1.89404 0.00002 0.00000 0.00022 0.00023 1.89427 A46 2.16209 -0.00006 0.00000 0.00133 0.00129 2.16337 A47 1.96485 0.00005 0.00000 0.00027 0.00027 1.96512 A48 1.94460 -0.00002 0.00000 0.00022 0.00022 1.94482 A49 1.84967 -0.00003 0.00000 0.00014 0.00014 1.84981 A50 1.94923 -0.00004 0.00000 -0.00075 -0.00076 1.94847 A51 1.89401 0.00001 0.00000 0.00024 0.00025 1.89425 A52 1.85452 0.00002 0.00000 -0.00009 -0.00008 1.85444 A53 2.15981 0.00002 0.00000 -0.00193 -0.00198 2.15784 D1 -0.11631 -0.00005 0.00000 -0.00067 -0.00067 -0.11697 D2 3.04189 0.00000 0.00000 -0.00004 -0.00003 3.04186 D3 0.11628 0.00003 0.00000 0.00200 0.00199 0.11828 D4 -3.04164 -0.00002 0.00000 0.00053 0.00051 -3.04113 D5 -0.00596 0.00002 0.00000 0.00329 0.00329 -0.00267 D6 2.66636 0.00002 0.00000 0.00298 0.00299 2.66935 D7 -1.82235 0.00000 0.00000 0.00550 0.00550 -1.81685 D8 -2.67240 -0.00003 0.00000 0.00259 0.00258 -2.66983 D9 -0.00008 -0.00003 0.00000 0.00227 0.00227 0.00219 D10 1.79440 -0.00005 0.00000 0.00479 0.00478 1.79918 D11 1.81206 -0.00002 0.00000 0.00619 0.00619 1.81825 D12 -1.79880 -0.00001 0.00000 0.00587 0.00589 -1.79291 D13 -0.00432 -0.00004 0.00000 0.00840 0.00840 0.00407 D14 -2.77464 -0.00006 0.00000 -0.00334 -0.00335 -2.77799 D15 0.38527 0.00000 0.00000 -0.00169 -0.00169 0.38359 D16 -0.06984 0.00000 0.00000 -0.00265 -0.00265 -0.07249 D17 3.09007 0.00006 0.00000 -0.00100 -0.00099 3.08908 D18 1.86379 -0.00001 0.00000 -0.00452 -0.00453 1.85926 D19 -1.25947 0.00005 0.00000 -0.00287 -0.00287 -1.26235 D20 1.24348 -0.00002 0.00000 -0.00690 -0.00690 1.23658 D21 -0.87159 -0.00001 0.00000 -0.00700 -0.00700 -0.87859 D22 -2.93162 -0.00001 0.00000 -0.00656 -0.00655 -2.93818 D23 -1.00532 -0.00005 0.00000 -0.00787 -0.00786 -1.01318 D24 -3.12040 -0.00004 0.00000 -0.00796 -0.00796 -3.12836 D25 1.10275 -0.00003 0.00000 -0.00752 -0.00752 1.09524 D26 -2.94578 -0.00004 0.00000 -0.00684 -0.00684 -2.95262 D27 1.22233 -0.00003 0.00000 -0.00694 -0.00694 1.21539 D28 -0.83770 -0.00002 0.00000 -0.00650 -0.00649 -0.84419 D29 0.06991 0.00004 0.00000 -0.00108 -0.00108 0.06883 D30 -3.09034 0.00000 0.00000 -0.00179 -0.00180 -3.09214 D31 2.77995 0.00006 0.00000 -0.00123 -0.00123 2.77872 D32 -0.38030 0.00001 0.00000 -0.00194 -0.00194 -0.38224 D33 -1.85867 0.00001 0.00000 -0.00286 -0.00285 -1.86152 D34 1.26426 -0.00003 0.00000 -0.00357 -0.00356 1.26070 D35 1.01341 -0.00003 0.00000 -0.00758 -0.00758 1.00583 D36 3.12855 0.00000 0.00000 -0.00737 -0.00737 3.12118 D37 -1.09553 0.00001 0.00000 -0.00699 -0.00699 -1.10252 D38 -1.23532 -0.00004 0.00000 -0.00720 -0.00721 -1.24253 D39 0.87982 -0.00002 0.00000 -0.00700 -0.00700 0.87283 D40 2.93892 -0.00001 0.00000 -0.00662 -0.00662 2.93231 D41 2.95297 -0.00002 0.00000 -0.00692 -0.00693 2.94605 D42 -1.21507 0.00001 0.00000 -0.00672 -0.00672 -1.22179 D43 0.84403 0.00001 0.00000 -0.00634 -0.00634 0.83769 D44 1.42705 -0.00004 0.00000 0.00559 0.00558 1.43264 D45 -1.69342 0.00001 0.00000 0.00639 0.00639 -1.68702 D46 -1.43529 0.00004 0.00000 0.00885 0.00885 -1.42644 D47 1.68555 -0.00002 0.00000 0.00697 0.00697 1.69252 D48 0.93712 0.00002 0.00000 -0.01312 -0.01312 0.92399 D49 -0.92253 0.00002 0.00000 -0.01355 -0.01354 -0.93608 D50 -1.17679 -0.00001 0.00000 0.00090 0.00091 -1.17588 D51 1.71739 -0.00005 0.00000 0.00007 0.00008 1.71747 D52 -2.95790 0.00006 0.00000 0.00106 0.00106 -2.95684 D53 -0.06372 0.00002 0.00000 0.00023 0.00023 -0.06349 D54 0.60737 0.00001 0.00000 0.00147 0.00147 0.60883 D55 -2.78164 -0.00003 0.00000 0.00064 0.00063 -2.78100 D56 -1.03175 -0.00004 0.00000 -0.00487 -0.00485 -1.03659 D57 -3.04182 -0.00002 0.00000 -0.00470 -0.00469 -3.04651 D58 1.17311 -0.00003 0.00000 -0.00482 -0.00482 1.16829 D59 -2.77237 0.00002 0.00000 -0.00574 -0.00572 -2.77809 D60 1.50074 0.00004 0.00000 -0.00557 -0.00556 1.49517 D61 -0.56752 0.00003 0.00000 -0.00569 -0.00569 -0.57321 D62 0.77617 -0.00004 0.00000 -0.00528 -0.00527 0.77090 D63 -1.23390 -0.00001 0.00000 -0.00512 -0.00512 -1.23902 D64 2.98103 -0.00002 0.00000 -0.00524 -0.00524 2.97579 D65 0.00005 -0.00002 0.00000 0.00132 0.00132 0.00137 D66 2.89371 0.00000 0.00000 0.00198 0.00197 2.89569 D67 -2.89585 0.00001 0.00000 0.00209 0.00209 -2.89376 D68 -0.00219 0.00004 0.00000 0.00274 0.00274 0.00055 D69 1.17743 0.00002 0.00000 0.00088 0.00086 1.17829 D70 2.95798 0.00002 0.00000 0.00028 0.00027 2.95825 D71 -0.61113 0.00005 0.00000 0.00048 0.00048 -0.61065 D72 -1.71445 -0.00001 0.00000 0.00019 0.00018 -1.71426 D73 0.06610 -0.00001 0.00000 -0.00040 -0.00040 0.06570 D74 2.78018 0.00002 0.00000 -0.00020 -0.00020 2.77998 D75 -1.16663 0.00003 0.00000 -0.00397 -0.00397 -1.17060 D76 1.03883 0.00001 0.00000 -0.00458 -0.00460 1.03423 D77 3.04869 0.00001 0.00000 -0.00449 -0.00450 3.04419 D78 0.57843 0.00000 0.00000 -0.00472 -0.00472 0.57371 D79 2.78389 -0.00002 0.00000 -0.00533 -0.00535 2.77854 D80 -1.48944 -0.00003 0.00000 -0.00525 -0.00525 -1.49469 D81 -2.97403 0.00002 0.00000 -0.00431 -0.00431 -2.97833 D82 -0.76857 0.00000 0.00000 -0.00492 -0.00494 -0.77351 D83 1.24129 0.00000 0.00000 -0.00484 -0.00484 1.23645 D84 0.38950 -0.00001 0.00000 0.01170 0.01171 0.40121 D85 2.39654 0.00000 0.00000 0.01155 0.01157 2.40811 D86 -1.82441 0.00002 0.00000 0.01200 0.01203 -1.81238 D87 -0.00692 0.00002 0.00000 0.00687 0.00687 -0.00004 D88 -2.20988 0.00003 0.00000 0.00696 0.00697 -2.20291 D89 2.03477 0.00002 0.00000 0.00735 0.00736 2.04212 D90 2.19553 0.00001 0.00000 0.00656 0.00655 2.20208 D91 -0.00744 0.00002 0.00000 0.00664 0.00665 -0.00079 D92 -2.04597 0.00002 0.00000 0.00704 0.00703 -2.03894 D93 -2.04908 0.00000 0.00000 0.00688 0.00688 -2.04220 D94 2.03114 0.00001 0.00000 0.00697 0.00698 2.03812 D95 -0.00740 0.00001 0.00000 0.00736 0.00736 -0.00003 D96 -0.40175 -0.00002 0.00000 0.01310 0.01309 -0.38866 D97 1.81225 0.00001 0.00000 0.01305 0.01302 1.82528 D98 -2.40862 0.00001 0.00000 0.01288 0.01286 -2.39576 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.023399 0.001800 NO RMS Displacement 0.005508 0.001200 NO Predicted change in Energy=-1.795014D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.920723 0.051279 0.426751 2 6 0 0.300157 0.711014 -1.078632 3 1 0 -0.037591 1.346194 -1.861695 4 6 0 0.341930 -0.661299 -1.098964 5 1 0 0.040818 -1.293035 -1.899486 6 6 0 1.417836 -1.100588 -0.180572 7 6 0 1.350736 1.187236 -0.148566 8 8 0 1.833086 -2.186869 0.077188 9 8 0 1.701260 2.288971 0.138190 10 6 0 -1.385093 -1.407772 0.160514 11 6 0 -2.336865 -0.756891 -0.579313 12 6 0 -2.374017 0.640118 -0.556818 13 6 0 -1.456343 1.316572 0.203233 14 1 0 -1.228496 -2.461914 0.027681 15 1 0 -2.887002 -1.286168 -1.333565 16 1 0 -2.952533 1.163420 -1.293777 17 1 0 -1.357198 2.381476 0.105222 18 6 0 -0.952158 -0.833995 1.498355 19 1 0 0.014051 -1.212091 1.794371 20 1 0 -1.661822 -1.209016 2.228040 21 6 0 -0.992902 0.724046 1.522910 22 1 0 -0.047523 1.141940 1.832297 23 1 0 -1.720612 1.038289 2.263433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308173 0.000000 3 H 3.278534 1.063351 0.000000 4 C 2.308281 1.373099 2.180785 0.000000 5 H 3.279116 2.181117 2.640664 1.063295 0.000000 6 C 1.395899 2.310329 3.306234 1.481213 2.210855 7 C 1.395089 1.481731 2.210776 2.310416 3.306561 8 O 2.266976 3.476135 4.443111 2.436030 2.813966 9 O 2.266870 2.435917 2.812823 3.475977 4.442967 10 C 3.623276 2.977382 3.672795 2.264093 2.507986 11 C 4.448861 3.059077 3.369589 2.730406 2.771947 12 C 4.445102 2.725531 2.767695 3.060061 3.372131 13 C 3.613240 2.257249 2.505527 2.973462 3.670555 14 H 4.048824 3.691637 4.414712 2.641549 2.586777 15 H 5.291663 3.769842 3.915022 3.297196 2.982021 16 H 5.286369 3.291041 2.975369 3.771079 3.919337 17 H 4.034596 2.634156 2.584944 3.687218 4.413086 18 C 3.191472 3.255183 4.108479 2.906984 3.569601 19 H 2.664936 3.469055 4.462545 2.963488 3.694841 20 H 4.203286 4.297669 5.088532 3.922240 4.465705 21 C 3.184869 2.905202 3.571448 3.251950 4.104874 22 H 2.653128 2.963121 3.699648 3.463471 4.456805 23 H 4.196059 3.919186 4.465877 4.295159 5.086021 6 7 8 9 10 6 C 0.000000 7 C 2.289031 0.000000 8 O 1.191167 3.415876 0.000000 9 O 3.416292 1.191183 4.478196 0.000000 10 C 2.840266 3.783432 3.312192 4.815805 0.000000 11 C 3.791425 4.190891 4.456941 5.108673 1.369985 12 C 4.189244 3.786791 5.108183 4.450801 2.384615 13 C 3.775033 2.831993 4.807321 3.304579 2.725611 14 H 2.983228 4.472113 3.074311 5.582705 1.073957 15 H 4.460433 5.047808 5.008066 5.999985 2.121978 16 H 5.046294 4.453111 6.000511 4.997517 3.344078 17 H 4.461755 2.970441 5.572115 3.060033 3.789754 18 C 2.916632 3.478656 3.406989 4.317823 1.518707 19 H 2.425581 3.364298 2.684734 4.224576 2.159950 20 H 3.911197 4.523913 4.218619 5.283342 2.095410 21 C 3.470273 2.915650 4.306942 3.409538 2.560192 22 H 3.350798 2.425077 4.206906 2.691453 3.329411 23 H 4.516394 3.908082 5.273527 4.217828 3.243155 11 12 13 14 15 11 C 0.000000 12 C 1.397684 0.000000 13 C 2.384732 1.370180 0.000000 14 H 2.122269 3.358044 3.789418 0.000000 15 H 1.073164 2.139408 3.344068 2.446633 0.000000 16 H 2.139416 1.073142 2.122046 4.226299 2.450787 17 H 3.358226 2.122391 1.073991 4.845720 4.226348 18 C 2.498012 2.901453 2.560563 2.211191 3.459458 19 H 3.371704 3.829052 3.329853 2.495431 4.266800 20 H 2.922555 3.417887 3.243557 2.568872 3.767233 21 C 2.901509 2.497958 1.519017 3.527259 3.973415 22 H 3.829165 3.372280 2.160814 4.199893 4.897043 23 H 3.418134 2.922207 2.095639 4.182366 4.438689 16 17 18 19 20 16 H 0.000000 17 H 2.446620 0.000000 18 C 3.973307 3.527624 0.000000 19 H 4.896972 4.200866 1.078955 0.000000 20 H 4.438196 4.182199 1.084759 1.731078 0.000000 21 C 3.459325 2.211250 1.558768 2.199153 2.163653 22 H 4.267538 2.496895 2.198682 2.355142 2.879161 23 H 3.766568 2.567898 2.163634 2.879807 2.248352 21 22 23 21 C 0.000000 22 H 1.078933 0.000000 23 H 1.084751 1.730853 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.966975 0.004189 0.392898 2 6 0 -0.386904 -0.687528 -1.140910 3 1 0 -0.079282 -1.323057 -1.936011 4 6 0 -0.384916 0.685567 -1.143648 5 1 0 -0.073516 1.317597 -1.939992 6 6 0 -1.434886 1.147128 -0.206356 7 6 0 -1.440762 -1.141894 -0.203649 8 8 0 -1.811926 2.242703 0.070111 9 8 0 -1.822888 -2.235478 0.073789 10 6 0 1.380407 1.360356 0.103112 11 6 0 2.301717 0.688997 -0.656706 12 6 0 2.294345 -0.708660 -0.652054 13 6 0 1.364818 -1.365198 0.111052 14 1 0 1.256065 2.420574 -0.014617 15 1 0 2.859277 1.210092 -1.411204 16 1 0 2.846743 -1.240648 -1.402707 17 1 0 1.230402 -2.425052 0.001066 18 6 0 0.945685 0.783562 1.439074 19 1 0 -0.004221 1.188453 1.751942 20 1 0 1.675867 1.126364 2.164349 21 6 0 0.936767 -0.775174 1.443739 22 1 0 -0.017669 -1.166637 1.759815 23 1 0 1.663026 -1.121942 2.171052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023231 0.9008229 0.6865382 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2819775723 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002459 0.000097 0.002685 Ang= 0.42 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603590175 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000030907 -0.000113291 0.000047655 2 6 0.000113740 0.000040480 -0.000030667 3 1 -0.000019872 0.000005571 0.000018687 4 6 -0.000153096 -0.000133287 0.000061268 5 1 -0.000000540 -0.000006143 0.000008270 6 6 0.000078816 0.000074269 -0.000031547 7 6 -0.000041375 0.000098933 -0.000096819 8 8 -0.000050065 0.000013684 0.000010552 9 8 -0.000005085 -0.000033177 0.000027551 10 6 0.000034132 0.000073140 -0.000097204 11 6 0.000017840 0.000079118 0.000049070 12 6 -0.000014403 -0.000122739 0.000017049 13 6 -0.000074043 0.000033597 0.000068109 14 1 0.000019642 -0.000006921 -0.000011540 15 1 0.000026639 0.000013818 -0.000001964 16 1 0.000017690 -0.000005563 -0.000023147 17 1 0.000014421 0.000001756 -0.000001236 18 6 -0.000005863 -0.000003729 -0.000055284 19 1 0.000001933 -0.000020133 0.000050225 20 1 0.000000029 -0.000002246 0.000028688 21 6 0.000020722 -0.000011818 -0.000012543 22 1 0.000007784 0.000034706 -0.000008343 23 1 -0.000019955 -0.000010022 -0.000016829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153096 RMS 0.000051038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095348 RMS 0.000018268 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 27 28 30 31 32 34 35 40 41 45 46 48 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 --- -0.06797 0.00060 0.00292 0.00666 0.01017 Eigenvalues --- 0.01643 0.01768 0.01918 0.02092 0.02206 Eigenvalues --- 0.02355 0.02975 0.03037 0.03204 0.03409 Eigenvalues --- 0.03573 0.03808 0.04740 0.04853 0.05226 Eigenvalues --- 0.05303 0.06444 0.06882 0.07062 0.07131 Eigenvalues --- 0.07411 0.07944 0.08527 0.09434 0.09497 Eigenvalues --- 0.10851 0.10897 0.11803 0.14522 0.15443 Eigenvalues --- 0.16034 0.18510 0.19049 0.19284 0.19638 Eigenvalues --- 0.23685 0.23871 0.26067 0.27790 0.29449 Eigenvalues --- 0.31978 0.32820 0.34240 0.35828 0.35834 Eigenvalues --- 0.35889 0.35901 0.36009 0.36042 0.37050 Eigenvalues --- 0.37082 0.41972 0.42572 0.44149 0.55152 Eigenvalues --- 0.56942 1.01246 1.024091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D71 1 0.54338 0.51286 0.19649 0.16554 0.16022 D55 D6 D78 D80 D8 1 -0.14125 0.13245 -0.13074 -0.12812 -0.12251 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05146 0.01228 -0.00004 -0.06797 2 R2 0.05215 0.00650 -0.00001 0.00060 3 R3 0.00382 -0.00431 0.00001 0.00292 4 R4 0.02745 -0.10448 0.00000 0.00666 5 R5 0.00561 -0.00507 0.00004 0.01017 6 R6 -0.35074 0.51286 0.00001 0.01643 7 R7 0.00384 -0.00558 -0.00001 0.01768 8 R8 0.00504 -0.00291 0.00000 0.01918 9 R9 -0.39019 0.54338 0.00000 0.02092 10 R10 0.00504 -0.00188 -0.00003 0.02206 11 R11 0.00585 -0.00269 0.00000 0.02355 12 R12 0.29416 0.04209 0.00001 0.02975 13 R13 0.25743 0.03497 0.00000 0.03037 14 R14 0.04736 -0.08614 -0.00001 0.03204 15 R15 0.00127 -0.00158 0.00001 0.03409 16 R16 0.00588 -0.00355 0.00000 0.03573 17 R17 -0.23173 0.19649 0.00001 0.03808 18 R18 -0.00041 0.00280 0.00000 0.04740 19 R19 0.04952 -0.09921 -0.00002 0.04853 20 R20 -0.00041 0.00394 0.00002 0.05226 21 R21 0.00126 -0.00311 -0.00003 0.05303 22 R22 0.00978 0.00597 -0.00001 0.06444 23 R23 -0.00099 -0.00103 -0.00001 0.06882 24 R24 -0.00073 0.00254 0.00002 0.07062 25 R25 -0.17186 0.03436 0.00000 0.07131 26 R26 -0.00381 0.00069 0.00002 0.07411 27 R27 -0.00073 0.00301 -0.00002 0.07944 28 A1 0.03644 -0.02737 0.00005 0.08527 29 A2 0.02670 0.04268 0.00007 0.09434 30 A3 -0.10465 -0.00118 -0.00005 0.09497 31 A4 0.00076 -0.09033 -0.00003 0.10851 32 A5 0.02007 0.01917 -0.00001 0.10897 33 A6 0.04012 -0.00934 -0.00004 0.11803 34 A7 0.07540 -0.02535 0.00000 0.14522 35 A8 0.02249 0.04021 0.00001 0.15443 36 A9 0.02094 0.01127 -0.00001 0.16034 37 A10 0.00933 -0.00213 0.00003 0.18510 38 A11 -0.09947 0.00364 0.00008 0.19049 39 A12 0.02059 -0.08156 0.00001 0.19284 40 A13 0.08375 -0.03127 0.00006 0.19638 41 A14 -0.04810 0.00217 0.00003 0.23685 42 A15 0.04708 -0.01510 -0.00002 0.23871 43 A16 -0.00022 0.01279 0.00000 0.26067 44 A17 -0.04821 -0.00006 0.00000 0.27790 45 A18 0.04711 -0.00920 -0.00003 0.29449 46 A19 -0.00020 0.00910 -0.00008 0.31978 47 A20 -0.07805 0.04105 -0.00001 0.32820 48 A21 -0.05530 0.03396 0.00004 0.34240 49 A22 0.02833 -0.04899 0.00002 0.35828 50 A23 0.02792 -0.00385 0.00000 0.35834 51 A24 0.02795 -0.07231 0.00000 0.35889 52 A25 0.04948 0.01071 -0.00001 0.35901 53 A26 -0.11812 0.03449 -0.00001 0.36009 54 A27 0.03348 0.00639 0.00001 0.36042 55 A28 0.04126 0.00892 0.00000 0.37050 56 A29 -0.01463 0.00058 -0.00002 0.37082 57 A30 -0.02224 -0.01431 -0.00006 0.41972 58 A31 0.04351 0.01672 -0.00003 0.42572 59 A32 -0.02288 -0.01491 -0.00002 0.44149 60 A33 -0.01622 -0.00252 0.00004 0.55152 61 A34 0.01244 -0.04981 0.00010 0.56942 62 A35 0.05947 -0.02142 -0.00002 1.01246 63 A36 0.01460 -0.06903 -0.00002 1.02409 64 A37 0.05001 0.00716 0.000001000.00000 65 A38 -0.12136 0.03761 0.000001000.00000 66 A39 0.03521 0.01334 0.000001000.00000 67 A40 0.00230 -0.00257 0.000001000.00000 68 A41 -0.00149 -0.02269 0.000001000.00000 69 A42 0.03295 0.02343 0.000001000.00000 70 A43 0.00550 0.00200 0.000001000.00000 71 A44 -0.04050 -0.00216 0.000001000.00000 72 A45 0.00190 -0.00038 0.000001000.00000 73 A46 -0.07122 0.06319 0.000001000.00000 74 A47 0.03235 0.02540 0.000001000.00000 75 A48 0.00275 -0.01130 0.000001000.00000 76 A49 0.00059 -0.01183 0.000001000.00000 77 A50 -0.03998 0.00169 0.000001000.00000 78 A51 0.00168 -0.00757 0.000001000.00000 79 A52 0.00323 0.00143 0.000001000.00000 80 A53 -0.07839 0.07182 0.000001000.00000 81 D1 -0.13885 0.03967 0.000001000.00000 82 D2 -0.07233 0.04660 0.000001000.00000 83 D3 0.14000 -0.03986 0.000001000.00000 84 D4 0.07197 -0.04831 0.000001000.00000 85 D5 -0.00255 0.00979 0.000001000.00000 86 D6 -0.15563 0.13245 0.000001000.00000 87 D7 -0.04948 0.10091 0.000001000.00000 88 D8 0.15510 -0.12251 0.000001000.00000 89 D9 0.00202 0.00014 0.000001000.00000 90 D10 0.10817 -0.03140 0.000001000.00000 91 D11 0.04615 -0.09784 0.000001000.00000 92 D12 -0.10693 0.02481 0.000001000.00000 93 D13 -0.00078 -0.00673 0.000001000.00000 94 D14 0.02227 -0.11322 0.000001000.00000 95 D15 0.09799 -0.10346 0.000001000.00000 96 D16 -0.08374 0.02191 0.000001000.00000 97 D17 -0.00802 0.03166 0.000001000.00000 98 D18 -0.00636 0.00658 0.000001000.00000 99 D19 0.06936 0.01634 0.000001000.00000 100 D20 0.10431 0.00092 0.000001000.00000 101 D21 0.04008 0.00790 0.000001000.00000 102 D22 -0.01498 0.01624 0.000001000.00000 103 D23 0.06436 -0.00544 0.000001000.00000 104 D24 0.00014 0.00154 0.000001000.00000 105 D25 -0.05493 0.00987 0.000001000.00000 106 D26 0.00455 -0.01419 0.000001000.00000 107 D27 -0.05968 -0.00721 0.000001000.00000 108 D28 -0.11475 0.00112 0.000001000.00000 109 D29 0.08052 -0.02224 0.000001000.00000 110 D30 0.00635 -0.03043 0.000001000.00000 111 D31 -0.02457 0.10191 0.000001000.00000 112 D32 -0.09873 0.09373 0.000001000.00000 113 D33 0.03275 -0.01048 0.000001000.00000 114 D34 -0.04142 -0.01867 0.000001000.00000 115 D35 -0.05868 0.01114 0.000001000.00000 116 D36 0.00295 0.01097 0.000001000.00000 117 D37 0.05147 -0.00097 0.000001000.00000 118 D38 -0.09375 0.00143 0.000001000.00000 119 D39 -0.03212 0.00126 0.000001000.00000 120 D40 0.01640 -0.01068 0.000001000.00000 121 D41 -0.00224 0.01092 0.000001000.00000 122 D42 0.05939 0.01075 0.000001000.00000 123 D43 0.10791 -0.00120 0.000001000.00000 124 D44 -0.03080 0.00321 0.000001000.00000 125 D45 0.05413 0.01225 0.000001000.00000 126 D46 0.01777 -0.00155 0.000001000.00000 127 D47 -0.06900 -0.01248 0.000001000.00000 128 D48 0.07110 0.02025 0.000001000.00000 129 D49 -0.05252 -0.03032 0.000001000.00000 130 D50 0.04166 -0.01054 0.000001000.00000 131 D51 0.05852 -0.03440 0.000001000.00000 132 D52 -0.01808 0.02160 0.000001000.00000 133 D53 -0.00121 -0.00226 0.000001000.00000 134 D54 0.06780 -0.11739 0.000001000.00000 135 D55 0.08466 -0.14125 0.000001000.00000 136 D56 -0.00872 0.01576 0.000001000.00000 137 D57 -0.01555 0.02754 0.000001000.00000 138 D58 -0.03512 0.02934 0.000001000.00000 139 D59 -0.02941 0.10840 0.000001000.00000 140 D60 -0.03624 0.12018 0.000001000.00000 141 D61 -0.05581 0.12198 0.000001000.00000 142 D62 0.04737 -0.02579 0.000001000.00000 143 D63 0.04054 -0.01401 0.000001000.00000 144 D64 0.02097 -0.01221 0.000001000.00000 145 D65 0.00097 -0.02839 0.000001000.00000 146 D66 0.01849 -0.03192 0.000001000.00000 147 D67 -0.01679 -0.00682 0.000001000.00000 148 D68 0.00074 -0.01035 0.000001000.00000 149 D69 -0.06887 0.05743 0.000001000.00000 150 D70 0.01830 0.00350 0.000001000.00000 151 D71 -0.06889 0.16022 0.000001000.00000 152 D72 -0.08564 0.06275 0.000001000.00000 153 D73 0.00153 0.00882 0.000001000.00000 154 D74 -0.08566 0.16554 0.000001000.00000 155 D75 0.06527 -0.04003 0.000001000.00000 156 D76 0.03946 -0.02671 0.000001000.00000 157 D77 0.04501 -0.03740 0.000001000.00000 158 D78 0.05779 -0.13074 0.000001000.00000 159 D79 0.03198 -0.11743 0.000001000.00000 160 D80 0.03753 -0.12812 0.000001000.00000 161 D81 -0.02041 0.01799 0.000001000.00000 162 D82 -0.04622 0.03131 0.000001000.00000 163 D83 -0.04067 0.02061 0.000001000.00000 164 D84 -0.08472 0.06088 0.000001000.00000 165 D85 -0.08220 0.03379 0.000001000.00000 166 D86 -0.09860 0.03338 0.000001000.00000 167 D87 -0.00206 -0.00267 0.000001000.00000 168 D88 0.00073 -0.00907 0.000001000.00000 169 D89 0.01877 -0.00714 0.000001000.00000 170 D90 -0.00536 0.01079 0.000001000.00000 171 D91 -0.00257 0.00439 0.000001000.00000 172 D92 0.01547 0.00632 0.000001000.00000 173 D93 -0.02082 0.01176 0.000001000.00000 174 D94 -0.01804 0.00536 0.000001000.00000 175 D95 0.00001 0.00729 0.000001000.00000 176 D96 0.04832 -0.04635 0.000001000.00000 177 D97 0.06213 -0.02008 0.000001000.00000 178 D98 0.04440 -0.02742 0.000001000.00000 RFO step: Lambda0=2.333458540D-08 Lambda=-5.73662261D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095514 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 -0.00003 0.00000 -0.00009 -0.00009 2.63778 R2 2.63634 0.00009 0.00000 0.00017 0.00017 2.63650 R3 2.00944 0.00000 0.00000 -0.00001 -0.00001 2.00943 R4 2.59478 0.00005 0.00000 0.00008 0.00008 2.59486 R5 2.80006 -0.00002 0.00000 -0.00004 -0.00004 2.80003 R6 4.26558 0.00003 0.00000 0.00143 0.00143 4.26702 R7 2.00934 0.00000 0.00000 0.00000 0.00000 2.00934 R8 2.79909 0.00000 0.00000 0.00003 0.00003 2.79911 R9 4.27852 -0.00010 0.00000 -0.00089 -0.00089 4.27762 R10 2.25098 -0.00002 0.00000 -0.00002 -0.00002 2.25096 R11 2.25101 -0.00002 0.00000 -0.00002 -0.00002 2.25099 R12 5.07341 0.00000 0.00000 0.00298 0.00298 5.07639 R13 5.08611 0.00001 0.00000 -0.00229 -0.00229 5.08382 R14 2.58890 -0.00005 0.00000 -0.00013 -0.00013 2.58876 R15 2.02948 0.00001 0.00000 0.00003 0.00003 2.02951 R16 2.86994 0.00001 0.00000 0.00006 0.00006 2.87000 R17 2.64124 -0.00009 0.00000 -0.00012 -0.00012 2.64112 R18 2.02799 -0.00002 0.00000 -0.00004 -0.00004 2.02795 R19 2.58927 0.00001 0.00000 -0.00012 -0.00012 2.58915 R20 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R21 2.02955 0.00000 0.00000 0.00000 0.00000 2.02954 R22 2.87053 -0.00003 0.00000 -0.00013 -0.00013 2.87040 R23 2.03893 0.00002 0.00000 0.00001 0.00001 2.03894 R24 2.04990 0.00002 0.00000 0.00006 0.00006 2.04996 R25 2.94564 0.00000 0.00000 0.00013 0.00013 2.94578 R26 2.03889 0.00002 0.00000 0.00006 0.00006 2.03894 R27 2.04988 0.00000 0.00000 0.00000 0.00000 2.04989 A1 1.92335 -0.00002 0.00000 -0.00006 -0.00006 1.92329 A2 2.20900 0.00000 0.00000 0.00003 0.00003 2.20903 A3 2.08916 0.00000 0.00000 0.00009 0.00009 2.08925 A4 1.58158 0.00000 0.00000 -0.00067 -0.00067 1.58092 A5 1.88487 0.00001 0.00000 -0.00001 -0.00001 1.88486 A6 1.87570 -0.00003 0.00000 -0.00013 -0.00013 1.87557 A7 1.68007 0.00001 0.00000 0.00071 0.00071 1.68078 A8 2.20971 0.00001 0.00000 -0.00005 -0.00006 2.20965 A9 1.88528 -0.00002 0.00000 -0.00003 -0.00003 1.88524 A10 1.87347 0.00001 0.00000 0.00009 0.00009 1.87356 A11 2.09012 0.00001 0.00000 -0.00004 -0.00004 2.09008 A12 1.57771 -0.00001 0.00000 0.00041 0.00041 1.57812 A13 1.68240 0.00001 0.00000 -0.00029 -0.00029 1.68211 A14 1.86159 0.00003 0.00000 0.00011 0.00011 1.86170 A15 2.13268 0.00000 0.00000 0.00003 0.00003 2.13271 A16 2.28875 -0.00003 0.00000 -0.00014 -0.00014 2.28861 A17 1.86172 -0.00001 0.00000 0.00007 0.00007 1.86179 A18 2.13366 -0.00001 0.00000 -0.00017 -0.00016 2.13349 A19 2.28764 0.00001 0.00000 0.00009 0.00009 2.28773 A20 1.12752 0.00002 0.00000 -0.00056 -0.00056 1.12696 A21 1.12204 0.00001 0.00000 0.00128 0.00128 1.12331 A22 1.64375 -0.00001 0.00000 -0.00017 -0.00017 1.64357 A23 1.71488 -0.00002 0.00000 -0.00017 -0.00017 1.71471 A24 1.71937 0.00003 0.00000 0.00045 0.00045 1.71982 A25 2.09537 0.00001 0.00000 0.00005 0.00005 2.09542 A26 2.08778 -0.00001 0.00000 -0.00003 -0.00003 2.08775 A27 2.02442 0.00000 0.00000 -0.00006 -0.00006 2.02436 A28 2.07676 0.00003 0.00000 0.00008 0.00008 2.07683 A29 2.09598 -0.00002 0.00000 -0.00006 -0.00006 2.09591 A30 2.08362 -0.00001 0.00000 -0.00006 -0.00006 2.08356 A31 2.07668 0.00000 0.00000 0.00006 0.00006 2.07674 A32 2.08366 -0.00001 0.00000 -0.00009 -0.00009 2.08358 A33 2.09583 0.00000 0.00000 -0.00003 -0.00003 2.09580 A34 1.64457 -0.00002 0.00000 -0.00005 -0.00005 1.64453 A35 1.71362 0.00000 0.00000 0.00003 0.00003 1.71366 A36 1.72269 0.00001 0.00000 -0.00038 -0.00038 1.72230 A37 2.09523 0.00001 0.00000 0.00006 0.00006 2.09529 A38 2.08710 -0.00001 0.00000 0.00004 0.00004 2.08714 A39 2.02405 0.00000 0.00000 0.00007 0.00007 2.02411 A40 1.94396 0.00000 0.00000 0.00024 0.00024 1.94421 A41 1.84985 0.00002 0.00000 0.00002 0.00002 1.84987 A42 1.96498 -0.00002 0.00000 0.00001 0.00001 1.96499 A43 1.85475 -0.00002 0.00000 -0.00016 -0.00016 1.85459 A44 1.94911 0.00002 0.00000 -0.00005 -0.00005 1.94906 A45 1.89427 0.00000 0.00000 -0.00008 -0.00008 1.89419 A46 2.16337 -0.00004 0.00000 -0.00111 -0.00111 2.16226 A47 1.96512 0.00001 0.00000 -0.00003 -0.00003 1.96508 A48 1.94482 0.00000 0.00000 -0.00019 -0.00019 1.94463 A49 1.84981 -0.00001 0.00000 -0.00004 -0.00004 1.84977 A50 1.94847 0.00000 0.00000 0.00023 0.00023 1.94870 A51 1.89425 0.00000 0.00000 -0.00006 -0.00006 1.89419 A52 1.85444 0.00002 0.00000 0.00009 0.00009 1.85453 A53 2.15784 0.00000 0.00000 0.00090 0.00090 2.15874 D1 -0.11697 -0.00001 0.00000 0.00041 0.00041 -0.11656 D2 3.04186 0.00001 0.00000 0.00076 0.00076 3.04262 D3 0.11828 0.00000 0.00000 -0.00073 -0.00073 0.11754 D4 -3.04113 -0.00002 0.00000 -0.00065 -0.00065 -3.04178 D5 -0.00267 0.00001 0.00000 0.00002 0.00002 -0.00265 D6 2.66935 0.00001 0.00000 -0.00029 -0.00029 2.66907 D7 -1.81685 0.00002 0.00000 -0.00059 -0.00059 -1.81744 D8 -2.66983 -0.00001 0.00000 -0.00024 -0.00024 -2.67007 D9 0.00219 -0.00002 0.00000 -0.00054 -0.00054 0.00165 D10 1.79918 -0.00001 0.00000 -0.00084 -0.00084 1.79834 D11 1.81825 -0.00001 0.00000 -0.00098 -0.00098 1.81727 D12 -1.79291 -0.00001 0.00000 -0.00128 -0.00128 -1.79420 D13 0.00407 -0.00001 0.00000 -0.00159 -0.00159 0.00249 D14 -2.77799 -0.00001 0.00000 0.00057 0.00057 -2.77741 D15 0.38359 0.00000 0.00000 0.00048 0.00048 0.38407 D16 -0.07249 0.00001 0.00000 0.00079 0.00079 -0.07170 D17 3.08908 0.00003 0.00000 0.00070 0.00070 3.08978 D18 1.85926 -0.00001 0.00000 0.00092 0.00092 1.86019 D19 -1.26235 0.00000 0.00000 0.00083 0.00083 -1.26151 D20 1.23658 0.00001 0.00000 0.00118 0.00118 1.23777 D21 -0.87859 0.00000 0.00000 0.00113 0.00113 -0.87746 D22 -2.93818 0.00000 0.00000 0.00114 0.00114 -2.93704 D23 -1.01318 0.00002 0.00000 0.00147 0.00147 -1.01172 D24 -3.12836 0.00000 0.00000 0.00141 0.00141 -3.12695 D25 1.09524 0.00001 0.00000 0.00143 0.00143 1.09666 D26 -2.95262 0.00001 0.00000 0.00123 0.00123 -2.95138 D27 1.21539 0.00000 0.00000 0.00118 0.00118 1.21657 D28 -0.84419 0.00000 0.00000 0.00119 0.00119 -0.84300 D29 0.06883 0.00002 0.00000 0.00011 0.00011 0.06894 D30 -3.09214 0.00000 0.00000 -0.00028 -0.00028 -3.09242 D31 2.77872 0.00001 0.00000 -0.00017 -0.00017 2.77855 D32 -0.38224 -0.00001 0.00000 -0.00056 -0.00056 -0.38281 D33 -1.86152 0.00001 0.00000 0.00013 0.00013 -1.86139 D34 1.26070 -0.00001 0.00000 -0.00026 -0.00026 1.26044 D35 1.00583 0.00000 0.00000 0.00142 0.00142 1.00725 D36 3.12118 0.00000 0.00000 0.00141 0.00141 3.12260 D37 -1.10252 0.00000 0.00000 0.00142 0.00142 -1.10111 D38 -1.24253 -0.00001 0.00000 0.00129 0.00129 -1.24123 D39 0.87283 0.00000 0.00000 0.00128 0.00128 0.87411 D40 2.93231 0.00000 0.00000 0.00129 0.00129 2.93359 D41 2.94605 -0.00001 0.00000 0.00130 0.00130 2.94735 D42 -1.22179 -0.00001 0.00000 0.00129 0.00129 -1.22050 D43 0.83769 -0.00001 0.00000 0.00129 0.00129 0.83899 D44 1.43264 -0.00001 0.00000 -0.00090 -0.00090 1.43173 D45 -1.68702 0.00002 0.00000 -0.00046 -0.00046 -1.68748 D46 -1.42644 0.00000 0.00000 -0.00172 -0.00172 -1.42816 D47 1.69252 -0.00001 0.00000 -0.00162 -0.00162 1.69090 D48 0.92399 0.00001 0.00000 0.00205 0.00205 0.92604 D49 -0.93608 0.00003 0.00000 0.00227 0.00227 -0.93381 D50 -1.17588 -0.00003 0.00000 -0.00041 -0.00041 -1.17629 D51 1.71747 -0.00003 0.00000 -0.00064 -0.00064 1.71684 D52 -2.95684 0.00000 0.00000 -0.00012 -0.00012 -2.95696 D53 -0.06349 0.00000 0.00000 -0.00034 -0.00034 -0.06383 D54 0.60883 0.00000 0.00000 0.00000 0.00000 0.60883 D55 -2.78100 0.00000 0.00000 -0.00022 -0.00022 -2.78123 D56 -1.03659 0.00000 0.00000 0.00024 0.00024 -1.03635 D57 -3.04651 0.00000 0.00000 0.00030 0.00030 -3.04621 D58 1.16829 0.00001 0.00000 0.00038 0.00038 1.16867 D59 -2.77809 -0.00001 0.00000 0.00018 0.00018 -2.77791 D60 1.49517 0.00000 0.00000 0.00024 0.00024 1.49541 D61 -0.57321 0.00000 0.00000 0.00032 0.00032 -0.57289 D62 0.77090 -0.00001 0.00000 0.00027 0.00027 0.77117 D63 -1.23902 -0.00001 0.00000 0.00033 0.00033 -1.23869 D64 2.97579 0.00000 0.00000 0.00041 0.00041 2.97620 D65 0.00137 0.00000 0.00000 -0.00029 -0.00029 0.00108 D66 2.89569 -0.00001 0.00000 -0.00054 -0.00054 2.89514 D67 -2.89376 0.00001 0.00000 -0.00007 -0.00007 -2.89383 D68 0.00055 -0.00001 0.00000 -0.00032 -0.00032 0.00023 D69 1.17829 0.00000 0.00000 -0.00026 -0.00026 1.17803 D70 2.95825 -0.00001 0.00000 -0.00024 -0.00024 2.95801 D71 -0.61065 0.00001 0.00000 0.00021 0.00021 -0.61045 D72 -1.71426 0.00001 0.00000 0.00000 0.00000 -1.71426 D73 0.06570 0.00000 0.00000 0.00002 0.00002 0.06573 D74 2.77998 0.00002 0.00000 0.00047 0.00047 2.78045 D75 -1.17060 0.00000 0.00000 0.00035 0.00035 -1.17024 D76 1.03423 0.00000 0.00000 0.00049 0.00049 1.03472 D77 3.04419 0.00001 0.00000 0.00047 0.00047 3.04466 D78 0.57371 -0.00002 0.00000 0.00008 0.00008 0.57379 D79 2.77854 -0.00002 0.00000 0.00021 0.00021 2.77875 D80 -1.49469 -0.00001 0.00000 0.00020 0.00020 -1.49450 D81 -2.97833 0.00000 0.00000 0.00050 0.00050 -2.97783 D82 -0.77351 0.00000 0.00000 0.00064 0.00063 -0.77287 D83 1.23645 0.00001 0.00000 0.00062 0.00062 1.23707 D84 0.40121 -0.00001 0.00000 -0.00187 -0.00187 0.39934 D85 2.40811 0.00000 0.00000 -0.00182 -0.00182 2.40629 D86 -1.81238 0.00000 0.00000 -0.00204 -0.00204 -1.81441 D87 -0.00004 0.00001 0.00000 -0.00031 -0.00031 -0.00035 D88 -2.20291 0.00001 0.00000 -0.00021 -0.00021 -2.20312 D89 2.04212 -0.00001 0.00000 -0.00041 -0.00041 2.04171 D90 2.20208 0.00001 0.00000 -0.00001 -0.00001 2.20207 D91 -0.00079 0.00001 0.00000 0.00008 0.00008 -0.00071 D92 -2.03894 0.00000 0.00000 -0.00012 -0.00012 -2.03906 D93 -2.04220 0.00000 0.00000 -0.00028 -0.00028 -2.04248 D94 2.03812 0.00000 0.00000 -0.00019 -0.00019 2.03793 D95 -0.00003 -0.00001 0.00000 -0.00039 -0.00039 -0.00042 D96 -0.38866 -0.00002 0.00000 -0.00225 -0.00225 -0.39092 D97 1.82528 -0.00001 0.00000 -0.00226 -0.00226 1.82301 D98 -2.39576 -0.00001 0.00000 -0.00216 -0.00216 -2.39792 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003716 0.001800 NO RMS Displacement 0.000955 0.001200 YES Predicted change in Energy=-2.753741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.921497 0.049610 0.426096 2 6 0 0.300524 0.711201 -1.078212 3 1 0 -0.037061 1.347047 -1.860796 4 6 0 0.341558 -0.661163 -1.099372 5 1 0 0.039917 -1.292214 -1.900239 6 6 0 1.417729 -1.101521 -0.181782 7 6 0 1.351329 1.186278 -0.147849 8 8 0 1.832279 -2.188238 0.075222 9 8 0 1.702099 2.287610 0.140120 10 6 0 -1.384405 -1.407495 0.160794 11 6 0 -2.336441 -0.757219 -0.579095 12 6 0 -2.374315 0.639713 -0.556920 13 6 0 -1.457271 1.316842 0.203176 14 1 0 -1.227359 -2.461622 0.028267 15 1 0 -2.886159 -1.286882 -1.333351 16 1 0 -2.952739 1.162485 -1.294337 17 1 0 -1.358497 2.381745 0.104803 18 6 0 -0.951735 -0.833228 1.498547 19 1 0 0.014728 -1.210527 1.794774 20 1 0 -1.661086 -1.208641 2.228380 21 6 0 -0.993648 0.724855 1.522952 22 1 0 -0.048678 1.143728 1.832369 23 1 0 -1.721822 1.038555 2.263251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308289 0.000000 3 H 3.278592 1.063344 0.000000 4 C 2.308346 1.373141 2.180831 0.000000 5 H 3.279127 2.181127 2.640677 1.063297 0.000000 6 C 1.395851 2.310345 3.306204 1.481226 2.210843 7 C 1.395178 1.481710 2.210805 2.310427 3.306599 8 O 2.266944 3.476123 4.443066 2.435956 2.813871 9 O 2.266840 2.435941 2.813005 3.476014 4.443091 10 C 3.622503 2.977078 3.672827 2.263621 2.507956 11 C 4.448754 3.059241 3.370139 2.729760 2.771050 12 C 4.446183 2.726100 2.768244 3.059820 3.371256 13 C 3.615473 2.258007 2.505571 2.974041 3.670572 14 H 4.047203 3.691277 4.414898 2.640970 2.587014 15 H 5.291070 3.769930 3.915754 3.296122 2.980488 16 H 5.287396 3.291517 2.975923 3.770424 3.917736 17 H 4.037381 2.634879 2.584641 3.687752 4.412905 18 C 3.191397 3.254704 4.107969 2.907128 3.570124 19 H 2.664018 3.468251 4.461732 2.963900 3.696002 20 H 4.203132 4.297354 5.088256 3.922276 4.466082 21 C 3.187023 2.905360 3.570984 3.252754 4.105492 22 H 2.656367 2.963191 3.698775 3.464826 4.458029 23 H 4.198444 3.919492 4.465574 4.295790 5.086341 6 7 8 9 10 6 C 0.000000 7 C 2.289014 0.000000 8 O 1.191158 3.415909 0.000000 9 O 3.416240 1.191175 4.478211 0.000000 10 C 2.839531 3.782481 3.311184 4.814638 0.000000 11 C 3.790804 4.190799 4.455802 5.108626 1.369914 12 C 4.189538 3.787677 5.108067 4.451807 2.384553 13 C 3.776546 2.833461 4.808649 3.305751 2.725641 14 H 2.981692 4.470775 3.072187 5.581169 1.073970 15 H 4.459139 5.047597 5.006014 6.000018 2.121858 16 H 5.046235 4.454211 5.999953 4.999109 3.343931 17 H 4.463486 2.972563 5.573749 3.062247 3.789742 18 C 2.917164 3.477517 3.407732 4.315992 1.518739 19 H 2.426328 3.362285 2.686312 4.221619 2.160153 20 H 3.911452 4.522913 4.218922 5.281630 2.095472 21 C 3.472248 2.916059 4.309049 3.409029 2.560290 22 H 3.353848 2.425509 4.210411 2.690240 3.329725 23 H 4.518285 3.908898 5.275538 4.217945 3.243044 11 12 13 14 15 11 C 0.000000 12 C 1.397621 0.000000 13 C 2.384663 1.370117 0.000000 14 H 2.122249 3.358010 3.789492 0.000000 15 H 1.073143 2.139298 3.343951 2.446556 0.000000 16 H 2.139313 1.073149 2.121979 4.226153 2.450582 17 H 3.358152 2.122367 1.073989 4.845747 4.226211 18 C 2.497956 2.901419 2.560538 2.211189 3.459399 19 H 3.371756 3.829018 3.329799 2.495710 4.266866 20 H 2.922635 3.418041 3.243618 2.568770 3.767340 21 C 2.901420 2.497871 1.518949 3.527371 3.973305 22 H 3.829180 3.372139 2.160642 4.200313 4.897034 23 H 3.417819 2.922017 2.095553 4.182211 4.438342 16 17 18 19 20 16 H 0.000000 17 H 2.446588 0.000000 18 C 3.973297 3.527610 0.000000 19 H 4.896902 4.200734 1.078960 0.000000 20 H 4.438484 4.182345 1.084790 1.731003 0.000000 21 C 3.459288 2.211232 1.558838 2.199185 2.163680 22 H 4.267342 2.496557 2.198933 2.355409 2.879292 23 H 3.766556 2.568086 2.163650 2.879835 2.248287 21 22 23 21 C 0.000000 22 H 1.078963 0.000000 23 H 1.084753 1.730935 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.967603 0.002975 0.392582 2 6 0 -0.386625 -0.687189 -1.141164 3 1 0 -0.078598 -1.322160 -1.936546 4 6 0 -0.385398 0.685949 -1.143202 5 1 0 -0.074287 1.318512 -1.939238 6 6 0 -1.435985 1.146407 -0.206038 7 6 0 -1.440051 -1.142602 -0.203958 8 8 0 -1.813472 2.241688 0.070949 9 8 0 -1.821172 -2.236516 0.073526 10 6 0 1.378304 1.361138 0.104779 11 6 0 2.300521 0.692228 -0.655970 12 6 0 2.295388 -0.705381 -0.653211 13 6 0 1.367285 -1.364476 0.109309 14 1 0 1.252350 2.421347 -0.011433 15 1 0 2.857007 1.215172 -1.409952 16 1 0 2.848180 -1.235389 -1.404983 17 1 0 1.234370 -2.424358 -0.002213 18 6 0 0.944634 0.781879 1.440054 19 1 0 -0.005943 1.184596 1.753705 20 1 0 1.674243 1.125060 2.165772 21 6 0 0.938574 -0.776945 1.442808 22 1 0 -0.015015 -1.170790 1.758584 23 1 0 1.665785 -1.123209 2.169413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023076 0.9007179 0.6864768 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2598488173 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000427 -0.000043 -0.000431 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603590583 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000031622 -0.000099668 0.000019356 2 6 0.000115117 -0.000029604 -0.000052797 3 1 -0.000023726 0.000010987 0.000023071 4 6 -0.000113575 -0.000022063 0.000047087 5 1 -0.000002223 -0.000009124 0.000012913 6 6 0.000057122 0.000055093 0.000031023 7 6 -0.000020244 0.000070492 -0.000080840 8 8 -0.000021762 -0.000008873 -0.000004247 9 8 -0.000010106 -0.000011626 0.000020241 10 6 0.000065465 0.000019004 -0.000023524 11 6 -0.000022028 0.000034380 0.000015712 12 6 -0.000008642 -0.000037509 -0.000017563 13 6 -0.000060872 0.000033938 0.000067243 14 1 0.000020068 0.000002856 -0.000015171 15 1 0.000011824 0.000002711 -0.000011537 16 1 0.000007218 -0.000003589 -0.000010464 17 1 0.000011725 0.000000015 -0.000001317 18 6 -0.000006861 0.000019949 -0.000022187 19 1 0.000014382 -0.000018468 0.000016965 20 1 0.000004706 0.000005722 0.000003711 21 6 0.000024616 -0.000021839 -0.000012932 22 1 -0.000001805 0.000013382 -0.000000534 23 1 -0.000008776 -0.000006166 -0.000004210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115117 RMS 0.000035837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071425 RMS 0.000012028 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 30 31 32 34 35 39 40 41 45 46 48 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06703 0.00052 0.00281 0.00671 0.00956 Eigenvalues --- 0.01647 0.01747 0.01905 0.02063 0.02162 Eigenvalues --- 0.02346 0.02971 0.03021 0.03206 0.03403 Eigenvalues --- 0.03568 0.03814 0.04738 0.04843 0.05220 Eigenvalues --- 0.05281 0.06449 0.06880 0.07056 0.07127 Eigenvalues --- 0.07400 0.07927 0.08430 0.09308 0.09474 Eigenvalues --- 0.10830 0.10902 0.11785 0.14516 0.15439 Eigenvalues --- 0.16037 0.18511 0.18997 0.19282 0.19649 Eigenvalues --- 0.23683 0.23877 0.26077 0.27787 0.29451 Eigenvalues --- 0.32034 0.32821 0.34241 0.35828 0.35834 Eigenvalues --- 0.35889 0.35902 0.36009 0.36042 0.37051 Eigenvalues --- 0.37082 0.42130 0.42678 0.44371 0.55184 Eigenvalues --- 0.56870 1.01259 1.024031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D71 1 0.54624 0.51119 0.19478 0.16382 0.16109 D55 D6 D78 D80 D61 1 -0.14072 0.13438 -0.13084 -0.12807 0.12143 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05143 0.01248 -0.00002 -0.06703 2 R2 0.05214 0.00628 -0.00002 0.00052 3 R3 0.00383 -0.00427 0.00001 0.00281 4 R4 0.02745 -0.10427 0.00000 0.00671 5 R5 0.00565 -0.00500 0.00002 0.00956 6 R6 -0.35082 0.51119 -0.00001 0.01647 7 R7 0.00384 -0.00571 0.00000 0.01747 8 R8 0.00502 -0.00296 0.00000 0.01905 9 R9 -0.39022 0.54624 0.00002 0.02063 10 R10 0.00509 -0.00180 -0.00002 0.02162 11 R11 0.00580 -0.00276 0.00000 0.02346 12 R12 0.29383 0.03739 0.00001 0.02971 13 R13 0.25767 0.04132 0.00000 0.03021 14 R14 0.04736 -0.08525 0.00001 0.03206 15 R15 0.00127 -0.00151 0.00001 0.03403 16 R16 0.00590 -0.00323 0.00000 0.03568 17 R17 -0.23171 0.19478 0.00000 0.03814 18 R18 -0.00041 0.00281 0.00001 0.04738 19 R19 0.04956 -0.09728 -0.00001 0.04843 20 R20 -0.00041 0.00399 -0.00002 0.05220 21 R21 0.00126 -0.00302 0.00001 0.05281 22 R22 0.00978 0.00621 0.00001 0.06449 23 R23 -0.00099 -0.00100 -0.00001 0.06880 24 R24 -0.00074 0.00247 0.00002 0.07056 25 R25 -0.17185 0.03381 0.00000 0.07127 26 R26 -0.00383 0.00088 0.00002 0.07400 27 R27 -0.00073 0.00311 -0.00002 0.07927 28 A1 0.03648 -0.02727 -0.00006 0.08430 29 A2 0.02672 0.04247 -0.00006 0.09308 30 A3 -0.10462 -0.00067 -0.00002 0.09474 31 A4 0.00085 -0.08972 -0.00003 0.10830 32 A5 0.02002 0.01929 -0.00001 0.10902 33 A6 0.04010 -0.00937 -0.00002 0.11785 34 A7 0.07541 -0.02702 0.00001 0.14516 35 A8 0.02245 0.04094 0.00001 0.15439 36 A9 0.02101 0.01112 -0.00001 0.16037 37 A10 0.00935 -0.00257 0.00000 0.18511 38 A11 -0.09951 0.00300 0.00004 0.18997 39 A12 0.02057 -0.08195 0.00002 0.19282 40 A13 0.08370 -0.03019 -0.00001 0.19649 41 A14 -0.04811 0.00215 0.00001 0.23683 42 A15 0.04711 -0.01516 0.00000 0.23877 43 A16 -0.00025 0.01288 0.00000 0.26077 44 A17 -0.04816 -0.00022 0.00002 0.27787 45 A18 0.04706 -0.00876 -0.00001 0.29451 46 A19 -0.00019 0.00882 -0.00004 0.32034 47 A20 -0.07798 0.04213 0.00001 0.32821 48 A21 -0.05546 0.03174 0.00001 0.34241 49 A22 0.02839 -0.04800 0.00000 0.35828 50 A23 0.02791 -0.00378 0.00000 0.35834 51 A24 0.02792 -0.07333 0.00000 0.35889 52 A25 0.04948 0.00992 -0.00001 0.35902 53 A26 -0.11812 0.03477 0.00000 0.36009 54 A27 0.03348 0.00687 0.00000 0.36042 55 A28 0.04124 0.00881 0.00000 0.37051 56 A29 -0.01461 0.00071 0.00000 0.37082 57 A30 -0.02222 -0.01449 0.00000 0.42130 58 A31 0.04353 0.01642 0.00001 0.42678 59 A32 -0.02288 -0.01469 0.00000 0.44371 60 A33 -0.01622 -0.00187 0.00000 0.55184 61 A34 0.01241 -0.05022 0.00009 0.56870 62 A35 0.05950 -0.02175 0.00000 1.01259 63 A36 0.01463 -0.06778 0.00000 1.02403 64 A37 0.05000 0.00726 0.000001000.00000 65 A38 -0.12135 0.03790 0.000001000.00000 66 A39 0.03522 0.01269 0.000001000.00000 67 A40 0.00229 -0.00261 0.000001000.00000 68 A41 -0.00154 -0.02239 0.000001000.00000 69 A42 0.03301 0.02309 0.000001000.00000 70 A43 0.00558 0.00249 0.000001000.00000 71 A44 -0.04058 -0.00208 0.000001000.00000 72 A45 0.00192 -0.00083 0.000001000.00000 73 A46 -0.07119 0.06544 0.000001000.00000 74 A47 0.03229 0.02538 0.000001000.00000 75 A48 0.00274 -0.01096 0.000001000.00000 76 A49 0.00065 -0.01179 0.000001000.00000 77 A50 -0.03992 0.00122 0.000001000.00000 78 A51 0.00168 -0.00770 0.000001000.00000 79 A52 0.00317 0.00169 0.000001000.00000 80 A53 -0.07841 0.06957 0.000001000.00000 81 D1 -0.13886 0.03912 0.000001000.00000 82 D2 -0.07237 0.04520 0.000001000.00000 83 D3 0.14009 -0.03884 0.000001000.00000 84 D4 0.07206 -0.04725 0.000001000.00000 85 D5 -0.00255 0.01220 0.000001000.00000 86 D6 -0.15559 0.13438 0.000001000.00000 87 D7 -0.04947 0.10382 0.000001000.00000 88 D8 0.15517 -0.12127 0.000001000.00000 89 D9 0.00213 0.00092 0.000001000.00000 90 D10 0.10825 -0.02964 0.000001000.00000 91 D11 0.04622 -0.09476 0.000001000.00000 92 D12 -0.10682 0.02743 0.000001000.00000 93 D13 -0.00070 -0.00313 0.000001000.00000 94 D14 0.02221 -0.11516 0.000001000.00000 95 D15 0.09795 -0.10546 0.000001000.00000 96 D16 -0.08389 0.02081 0.000001000.00000 97 D17 -0.00815 0.03051 0.000001000.00000 98 D18 -0.00649 0.00484 0.000001000.00000 99 D19 0.06925 0.01454 0.000001000.00000 100 D20 0.10416 -0.00241 0.000001000.00000 101 D21 0.03994 0.00461 0.000001000.00000 102 D22 -0.01512 0.01337 0.000001000.00000 103 D23 0.06420 -0.00886 0.000001000.00000 104 D24 -0.00001 -0.00184 0.000001000.00000 105 D25 -0.05507 0.00692 0.000001000.00000 106 D26 0.00440 -0.01709 0.000001000.00000 107 D27 -0.05981 -0.01007 0.000001000.00000 108 D28 -0.11488 -0.00131 0.000001000.00000 109 D29 0.08046 -0.02243 0.000001000.00000 110 D30 0.00635 -0.02968 0.000001000.00000 111 D31 -0.02457 0.10173 0.000001000.00000 112 D32 -0.09868 0.09448 0.000001000.00000 113 D33 0.03270 -0.01059 0.000001000.00000 114 D34 -0.04141 -0.01784 0.000001000.00000 115 D35 -0.05884 0.00806 0.000001000.00000 116 D36 0.00277 0.00732 0.000001000.00000 117 D37 0.05131 -0.00436 0.000001000.00000 118 D38 -0.09389 -0.00214 0.000001000.00000 119 D39 -0.03227 -0.00287 0.000001000.00000 120 D40 0.01626 -0.01455 0.000001000.00000 121 D41 -0.00235 0.00797 0.000001000.00000 122 D42 0.05926 0.00724 0.000001000.00000 123 D43 0.10780 -0.00444 0.000001000.00000 124 D44 -0.03063 0.00529 0.000001000.00000 125 D45 0.05425 0.01327 0.000001000.00000 126 D46 0.01802 0.00172 0.000001000.00000 127 D47 -0.06876 -0.00914 0.000001000.00000 128 D48 0.07078 0.01653 0.000001000.00000 129 D49 -0.05284 -0.03445 0.000001000.00000 130 D50 0.04169 -0.00870 0.000001000.00000 131 D51 0.05857 -0.03333 0.000001000.00000 132 D52 -0.01805 0.02292 0.000001000.00000 133 D53 -0.00117 -0.00171 0.000001000.00000 134 D54 0.06782 -0.11609 0.000001000.00000 135 D55 0.08470 -0.14072 0.000001000.00000 136 D56 -0.00869 0.01602 0.000001000.00000 137 D57 -0.01557 0.02708 0.000001000.00000 138 D58 -0.03515 0.02942 0.000001000.00000 139 D59 -0.02937 0.10803 0.000001000.00000 140 D60 -0.03624 0.11909 0.000001000.00000 141 D61 -0.05582 0.12143 0.000001000.00000 142 D62 0.04739 -0.02587 0.000001000.00000 143 D63 0.04051 -0.01481 0.000001000.00000 144 D64 0.02093 -0.01247 0.000001000.00000 145 D65 0.00096 -0.02981 0.000001000.00000 146 D66 0.01854 -0.03070 0.000001000.00000 147 D67 -0.01682 -0.00752 0.000001000.00000 148 D68 0.00077 -0.00841 0.000001000.00000 149 D69 -0.06884 0.05957 0.000001000.00000 150 D70 0.01835 0.00502 0.000001000.00000 151 D71 -0.06893 0.16109 0.000001000.00000 152 D72 -0.08567 0.06229 0.000001000.00000 153 D73 0.00153 0.00775 0.000001000.00000 154 D74 -0.08575 0.16382 0.000001000.00000 155 D75 0.06524 -0.04046 0.000001000.00000 156 D76 0.03947 -0.02751 0.000001000.00000 157 D77 0.04497 -0.03769 0.000001000.00000 158 D78 0.05782 -0.13084 0.000001000.00000 159 D79 0.03205 -0.11790 0.000001000.00000 160 D80 0.03755 -0.12807 0.000001000.00000 161 D81 -0.02048 0.01744 0.000001000.00000 162 D82 -0.04625 0.03039 0.000001000.00000 163 D83 -0.04075 0.02021 0.000001000.00000 164 D84 -0.08442 0.06424 0.000001000.00000 165 D85 -0.08193 0.03778 0.000001000.00000 166 D86 -0.09829 0.03716 0.000001000.00000 167 D87 -0.00207 -0.00279 0.000001000.00000 168 D88 0.00071 -0.00926 0.000001000.00000 169 D89 0.01879 -0.00730 0.000001000.00000 170 D90 -0.00541 0.01041 0.000001000.00000 171 D91 -0.00263 0.00394 0.000001000.00000 172 D92 0.01546 0.00590 0.000001000.00000 173 D93 -0.02081 0.01175 0.000001000.00000 174 D94 -0.01803 0.00528 0.000001000.00000 175 D95 0.00006 0.00723 0.000001000.00000 176 D96 0.04866 -0.04213 0.000001000.00000 177 D97 0.06244 -0.01599 0.000001000.00000 178 D98 0.04471 -0.02357 0.000001000.00000 RFO step: Lambda0=4.354737015D-09 Lambda=-1.10309733D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00362948 RMS(Int)= 0.00001216 Iteration 2 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63778 -0.00006 0.00000 -0.00044 -0.00044 2.63734 R2 2.63650 0.00006 0.00000 0.00048 0.00048 2.63698 R3 2.00943 0.00000 0.00000 -0.00005 -0.00005 2.00938 R4 2.59486 0.00000 0.00000 -0.00027 -0.00028 2.59458 R5 2.80003 -0.00003 0.00000 -0.00035 -0.00034 2.79968 R6 4.26702 0.00003 0.00000 0.00396 0.00396 4.27097 R7 2.00934 0.00000 0.00000 -0.00004 -0.00004 2.00930 R8 2.79911 0.00001 0.00000 0.00011 0.00011 2.79922 R9 4.27762 -0.00007 0.00000 -0.00345 -0.00345 4.27417 R10 2.25096 0.00000 0.00000 0.00003 0.00004 2.25100 R11 2.25099 0.00000 0.00000 -0.00001 0.00000 2.25099 R12 5.07639 -0.00002 0.00000 0.00957 0.00957 5.08596 R13 5.08382 0.00000 0.00000 -0.01079 -0.01079 5.07303 R14 2.58876 0.00001 0.00000 0.00019 0.00020 2.58896 R15 2.02951 0.00000 0.00000 0.00001 0.00001 2.02952 R16 2.87000 0.00000 0.00000 0.00015 0.00014 2.87014 R17 2.64112 -0.00003 0.00000 -0.00004 -0.00004 2.64108 R18 2.02795 0.00000 0.00000 0.00003 0.00003 2.02798 R19 2.58915 0.00002 0.00000 -0.00002 -0.00001 2.58913 R20 2.02796 0.00000 0.00000 0.00002 0.00002 2.02797 R21 2.02954 0.00000 0.00000 -0.00002 -0.00002 2.02953 R22 2.87040 -0.00001 0.00000 -0.00030 -0.00031 2.87009 R23 2.03894 0.00001 0.00000 0.00004 0.00004 2.03897 R24 2.04996 0.00000 0.00000 -0.00006 -0.00006 2.04990 R25 2.94578 -0.00001 0.00000 -0.00012 -0.00013 2.94565 R26 2.03894 0.00000 0.00000 0.00006 0.00005 2.03900 R27 2.04989 0.00000 0.00000 0.00005 0.00005 2.04993 A1 1.92329 0.00001 0.00000 0.00006 0.00006 1.92334 A2 2.20903 0.00001 0.00000 0.00054 0.00054 2.20957 A3 2.08925 -0.00001 0.00000 0.00031 0.00031 2.08956 A4 1.58092 -0.00001 0.00000 -0.00252 -0.00252 1.57840 A5 1.88486 0.00001 0.00000 -0.00006 -0.00006 1.88480 A6 1.87557 -0.00002 0.00000 -0.00026 -0.00027 1.87530 A7 1.68078 0.00000 0.00000 0.00149 0.00149 1.68226 A8 2.20965 0.00000 0.00000 -0.00002 -0.00002 2.20963 A9 1.88524 0.00000 0.00000 0.00024 0.00024 1.88548 A10 1.87356 0.00001 0.00000 0.00031 0.00031 1.87386 A11 2.09008 0.00000 0.00000 -0.00037 -0.00037 2.08971 A12 1.57812 -0.00001 0.00000 0.00170 0.00170 1.57982 A13 1.68211 0.00000 0.00000 -0.00206 -0.00206 1.68005 A14 1.86170 0.00000 0.00000 -0.00025 -0.00025 1.86145 A15 2.13271 0.00001 0.00000 0.00051 0.00051 2.13323 A16 2.28861 -0.00002 0.00000 -0.00026 -0.00027 2.28834 A17 1.86179 -0.00001 0.00000 -0.00002 -0.00003 1.86176 A18 2.13349 0.00000 0.00000 -0.00023 -0.00022 2.13327 A19 2.28773 0.00001 0.00000 0.00024 0.00024 2.28797 A20 1.12696 0.00000 0.00000 -0.00437 -0.00438 1.12258 A21 1.12331 0.00001 0.00000 0.00488 0.00488 1.12819 A22 1.64357 -0.00001 0.00000 -0.00044 -0.00044 1.64314 A23 1.71471 -0.00001 0.00000 -0.00097 -0.00097 1.71374 A24 1.71982 0.00001 0.00000 0.00116 0.00115 1.72097 A25 2.09542 0.00000 0.00000 0.00010 0.00010 2.09553 A26 2.08775 0.00000 0.00000 0.00007 0.00007 2.08782 A27 2.02436 0.00000 0.00000 -0.00006 -0.00006 2.02430 A28 2.07683 0.00001 0.00000 0.00000 -0.00001 2.07682 A29 2.09591 -0.00001 0.00000 -0.00013 -0.00013 2.09579 A30 2.08356 0.00000 0.00000 -0.00006 -0.00006 2.08350 A31 2.07674 -0.00001 0.00000 0.00000 0.00000 2.07674 A32 2.08358 0.00000 0.00000 -0.00013 -0.00013 2.08345 A33 2.09580 0.00001 0.00000 0.00013 0.00013 2.09593 A34 1.64453 -0.00001 0.00000 -0.00001 0.00000 1.64453 A35 1.71366 0.00000 0.00000 0.00002 0.00002 1.71368 A36 1.72230 0.00000 0.00000 -0.00110 -0.00111 1.72120 A37 2.09529 0.00000 0.00000 0.00013 0.00013 2.09542 A38 2.08714 0.00000 0.00000 0.00007 0.00007 2.08721 A39 2.02411 0.00000 0.00000 0.00024 0.00024 2.02435 A40 1.94421 -0.00001 0.00000 0.00042 0.00042 1.94463 A41 1.84987 0.00001 0.00000 -0.00023 -0.00023 1.84964 A42 1.96499 -0.00001 0.00000 0.00018 0.00018 1.96517 A43 1.85459 -0.00001 0.00000 -0.00008 -0.00008 1.85451 A44 1.94906 0.00002 0.00000 -0.00012 -0.00013 1.94893 A45 1.89419 0.00000 0.00000 -0.00021 -0.00020 1.89399 A46 2.16226 -0.00001 0.00000 -0.00284 -0.00285 2.15941 A47 1.96508 0.00001 0.00000 -0.00010 -0.00009 1.96499 A48 1.94463 0.00000 0.00000 -0.00045 -0.00045 1.94419 A49 1.84977 -0.00001 0.00000 0.00007 0.00006 1.84984 A50 1.94870 -0.00001 0.00000 0.00058 0.00057 1.94926 A51 1.89419 0.00000 0.00000 -0.00012 -0.00011 1.89407 A52 1.85453 0.00001 0.00000 0.00000 0.00001 1.85454 A53 2.15874 0.00000 0.00000 0.00247 0.00245 2.16119 D1 -0.11656 -0.00001 0.00000 -0.00094 -0.00094 -0.11750 D2 3.04262 0.00000 0.00000 -0.00089 -0.00088 3.04174 D3 0.11754 0.00000 0.00000 -0.00033 -0.00033 0.11721 D4 -3.04178 -0.00001 0.00000 -0.00093 -0.00094 -3.04272 D5 -0.00265 0.00001 0.00000 0.00007 0.00008 -0.00258 D6 2.66907 0.00001 0.00000 -0.00037 -0.00036 2.66870 D7 -1.81744 0.00001 0.00000 -0.00246 -0.00246 -1.81990 D8 -2.67007 -0.00001 0.00000 -0.00172 -0.00173 -2.67179 D9 0.00165 -0.00001 0.00000 -0.00217 -0.00217 -0.00051 D10 1.79834 -0.00001 0.00000 -0.00426 -0.00426 1.79407 D11 1.81727 0.00000 0.00000 -0.00327 -0.00327 1.81400 D12 -1.79420 -0.00001 0.00000 -0.00371 -0.00371 -1.79790 D13 0.00249 0.00000 0.00000 -0.00580 -0.00580 -0.00332 D14 -2.77741 -0.00002 0.00000 -0.00012 -0.00012 -2.77754 D15 0.38407 0.00000 0.00000 0.00057 0.00057 0.38464 D16 -0.07170 0.00001 0.00000 0.00161 0.00162 -0.07009 D17 3.08978 0.00002 0.00000 0.00230 0.00231 3.09209 D18 1.86019 -0.00001 0.00000 0.00190 0.00189 1.86208 D19 -1.26151 0.00001 0.00000 0.00258 0.00258 -1.25893 D20 1.23777 0.00000 0.00000 0.00460 0.00460 1.24237 D21 -0.87746 0.00000 0.00000 0.00447 0.00447 -0.87300 D22 -2.93704 0.00000 0.00000 0.00448 0.00448 -2.93255 D23 -1.01172 0.00000 0.00000 0.00513 0.00513 -1.00659 D24 -3.12695 0.00000 0.00000 0.00499 0.00499 -3.12196 D25 1.09666 0.00000 0.00000 0.00501 0.00501 1.10167 D26 -2.95138 -0.00001 0.00000 0.00469 0.00469 -2.94669 D27 1.21657 -0.00001 0.00000 0.00455 0.00455 1.22113 D28 -0.84300 -0.00001 0.00000 0.00457 0.00457 -0.83843 D29 0.06894 0.00002 0.00000 0.00198 0.00198 0.07092 D30 -3.09242 0.00001 0.00000 0.00193 0.00193 -3.09049 D31 2.77855 0.00001 0.00000 0.00167 0.00167 2.78023 D32 -0.38281 0.00001 0.00000 0.00162 0.00162 -0.38118 D33 -1.86139 0.00000 0.00000 0.00239 0.00239 -1.85900 D34 1.26044 -0.00001 0.00000 0.00234 0.00234 1.26278 D35 1.00725 0.00000 0.00000 0.00530 0.00530 1.01256 D36 3.12260 0.00000 0.00000 0.00515 0.00515 3.12774 D37 -1.10111 0.00000 0.00000 0.00512 0.00512 -1.09598 D38 -1.24123 0.00000 0.00000 0.00455 0.00455 -1.23668 D39 0.87411 0.00000 0.00000 0.00440 0.00440 0.87850 D40 2.93359 0.00000 0.00000 0.00437 0.00437 2.93796 D41 2.94735 0.00000 0.00000 0.00486 0.00485 2.95220 D42 -1.22050 0.00000 0.00000 0.00470 0.00470 -1.21580 D43 0.83899 0.00000 0.00000 0.00468 0.00468 0.84366 D44 1.43173 -0.00001 0.00000 -0.00492 -0.00493 1.42681 D45 -1.68748 0.00000 0.00000 -0.00486 -0.00486 -1.69234 D46 -1.42816 0.00002 0.00000 -0.00384 -0.00384 -1.43200 D47 1.69090 0.00000 0.00000 -0.00462 -0.00462 1.68628 D48 0.92604 0.00001 0.00000 0.00827 0.00826 0.93430 D49 -0.93381 0.00001 0.00000 0.00864 0.00865 -0.92516 D50 -1.17629 -0.00001 0.00000 -0.00092 -0.00091 -1.17720 D51 1.71684 -0.00002 0.00000 -0.00179 -0.00179 1.71505 D52 -2.95696 0.00001 0.00000 0.00047 0.00047 -2.95649 D53 -0.06383 0.00000 0.00000 -0.00041 -0.00040 -0.06424 D54 0.60883 0.00000 0.00000 0.00018 0.00018 0.60901 D55 -2.78123 -0.00001 0.00000 -0.00069 -0.00069 -2.78192 D56 -1.03635 -0.00001 0.00000 0.00179 0.00180 -1.03455 D57 -3.04621 0.00000 0.00000 0.00181 0.00182 -3.04440 D58 1.16867 0.00000 0.00000 0.00211 0.00211 1.17078 D59 -2.77791 -0.00001 0.00000 0.00160 0.00161 -2.77631 D60 1.49541 0.00000 0.00000 0.00162 0.00162 1.49703 D61 -0.57289 0.00000 0.00000 0.00192 0.00191 -0.57097 D62 0.77117 -0.00002 0.00000 0.00128 0.00129 0.77247 D63 -1.23869 -0.00001 0.00000 0.00131 0.00131 -1.23738 D64 2.97620 -0.00001 0.00000 0.00160 0.00160 2.97780 D65 0.00108 0.00000 0.00000 -0.00156 -0.00156 -0.00048 D66 2.89514 -0.00001 0.00000 -0.00154 -0.00154 2.89360 D67 -2.89383 0.00000 0.00000 -0.00068 -0.00068 -2.89451 D68 0.00023 0.00000 0.00000 -0.00066 -0.00066 -0.00043 D69 1.17803 0.00000 0.00000 -0.00067 -0.00068 1.17735 D70 2.95801 -0.00001 0.00000 -0.00062 -0.00063 2.95739 D71 -0.61045 0.00001 0.00000 0.00060 0.00060 -0.60985 D72 -1.71426 0.00000 0.00000 -0.00066 -0.00067 -1.71493 D73 0.06573 0.00000 0.00000 -0.00061 -0.00061 0.06511 D74 2.78045 0.00001 0.00000 0.00061 0.00061 2.78106 D75 -1.17024 0.00001 0.00000 0.00221 0.00221 -1.16804 D76 1.03472 0.00001 0.00000 0.00254 0.00253 1.03725 D77 3.04466 0.00001 0.00000 0.00236 0.00236 3.04701 D78 0.57379 -0.00001 0.00000 0.00155 0.00155 0.57534 D79 2.77875 -0.00001 0.00000 0.00189 0.00188 2.78063 D80 -1.49450 -0.00001 0.00000 0.00171 0.00170 -1.49279 D81 -2.97783 0.00000 0.00000 0.00270 0.00271 -2.97512 D82 -0.77287 0.00000 0.00000 0.00304 0.00303 -0.76984 D83 1.23707 0.00001 0.00000 0.00286 0.00286 1.23993 D84 0.39934 -0.00001 0.00000 -0.00780 -0.00779 0.39155 D85 2.40629 0.00000 0.00000 -0.00791 -0.00790 2.39839 D86 -1.81441 -0.00001 0.00000 -0.00827 -0.00826 -1.82267 D87 -0.00035 0.00001 0.00000 -0.00251 -0.00251 -0.00286 D88 -2.20312 0.00001 0.00000 -0.00230 -0.00229 -2.20542 D89 2.04171 0.00000 0.00000 -0.00256 -0.00256 2.03915 D90 2.20207 0.00001 0.00000 -0.00191 -0.00191 2.20016 D91 -0.00071 0.00001 0.00000 -0.00169 -0.00169 -0.00240 D92 -2.03906 0.00000 0.00000 -0.00195 -0.00196 -2.04102 D93 -2.04248 0.00000 0.00000 -0.00220 -0.00220 -2.04468 D94 2.03793 0.00000 0.00000 -0.00199 -0.00198 2.03595 D95 -0.00042 0.00000 0.00000 -0.00225 -0.00225 -0.00268 D96 -0.39092 -0.00001 0.00000 -0.00835 -0.00836 -0.39928 D97 1.82301 -0.00001 0.00000 -0.00838 -0.00839 1.81462 D98 -2.39792 -0.00001 0.00000 -0.00820 -0.00822 -2.40614 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.015281 0.001800 NO RMS Displacement 0.003630 0.001200 NO Predicted change in Energy=-5.419277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.921159 0.043015 0.426120 2 6 0 0.301817 0.711571 -1.076909 3 1 0 -0.034931 1.350167 -1.857574 4 6 0 0.340152 -0.660676 -1.100992 5 1 0 0.036797 -1.289409 -1.903002 6 6 0 1.416385 -1.105410 -0.185496 7 6 0 1.352409 1.182407 -0.144442 8 8 0 1.829837 -2.193592 0.067135 9 8 0 1.703894 2.282313 0.148063 10 6 0 -1.381699 -1.406338 0.161912 11 6 0 -2.335249 -0.758372 -0.578244 12 6 0 -2.375234 0.638507 -0.557747 13 6 0 -1.459930 1.317893 0.202417 14 1 0 -1.222746 -2.460307 0.030343 15 1 0 -2.883995 -1.289715 -1.332050 16 1 0 -2.953797 1.159431 -1.296373 17 1 0 -1.362151 2.382742 0.102572 18 6 0 -0.949170 -0.829956 1.498887 19 1 0 0.018765 -1.203930 1.794588 20 1 0 -1.656627 -1.207193 2.229572 21 6 0 -0.996069 0.727924 1.522828 22 1 0 -0.052955 1.150460 1.833024 23 1 0 -1.726218 1.039385 2.262164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308318 0.000000 3 H 3.278749 1.063316 0.000000 4 C 2.307994 1.372993 2.180961 0.000000 5 H 3.278870 2.180960 2.640941 1.063274 0.000000 6 C 1.395619 2.310476 3.306360 1.481282 2.210644 7 C 1.395432 1.481528 2.210809 2.310109 3.306546 8 O 2.267073 3.476155 4.442982 2.435881 2.813180 9 O 2.266930 2.435899 2.813358 3.475789 4.443341 10 C 3.616531 2.975641 3.672931 2.261793 2.507922 11 C 4.446120 3.059986 3.372548 2.727743 2.768319 12 C 4.447651 2.727906 2.770023 3.058809 3.368155 13 C 3.620375 2.260100 2.505040 2.975551 3.670287 14 H 4.038243 3.689324 4.415297 2.638417 2.587523 15 H 5.287423 3.770894 3.919479 3.293054 2.976074 16 H 5.289477 3.293595 2.978440 3.768430 3.912604 17 H 4.044642 2.636812 2.582614 3.689010 4.411811 18 C 3.186172 3.252076 4.105434 2.906953 3.571565 19 H 2.654558 3.463345 4.456970 2.963579 3.698623 20 H 4.197143 4.295344 5.086723 3.921538 4.466835 21 C 3.190938 2.905754 3.569046 3.255476 4.107646 22 H 2.665134 2.964152 3.696041 3.470331 4.463061 23 H 4.203233 3.920433 4.464221 4.297779 5.087250 6 7 8 9 10 6 C 0.000000 7 C 2.289079 0.000000 8 O 1.191178 3.416148 0.000000 9 O 3.416224 1.191173 4.478407 0.000000 10 C 2.835581 3.777671 3.307977 4.809076 0.000000 11 C 3.788066 4.189705 4.452451 5.107637 1.370018 12 C 4.190011 3.789720 5.108218 4.454162 2.384620 13 C 3.781013 2.836885 4.813668 3.307996 2.725655 14 H 2.974449 4.464453 3.064434 5.574184 1.073978 15 H 4.454416 5.046674 4.999493 5.999903 2.121890 16 H 5.045993 4.457677 5.998756 5.004133 3.343839 17 H 4.468831 2.978365 5.579685 3.068027 3.789595 18 C 2.916997 3.470936 3.410615 4.306935 1.518815 19 H 2.425651 3.351574 2.691376 4.207683 2.160532 20 H 3.909772 4.516683 4.219544 5.272801 2.095343 21 C 3.478422 2.915766 4.317412 3.405276 2.560444 22 H 3.364868 2.426199 4.224447 2.684530 3.330975 23 H 4.524062 3.910262 5.283542 4.216629 3.242115 11 12 13 14 15 11 C 0.000000 12 C 1.397601 0.000000 13 C 2.384637 1.370109 0.000000 14 H 2.122410 3.358084 3.789547 0.000000 15 H 1.073159 2.139257 3.343975 2.446661 0.000000 16 H 2.139224 1.073157 2.122056 4.226017 2.450400 17 H 3.358128 2.122431 1.073980 4.845594 4.226238 18 C 2.498161 2.901686 2.560266 2.211224 3.459643 19 H 3.371979 3.828745 3.328835 2.496477 4.267229 20 H 2.923320 3.419379 3.244088 2.568104 3.768076 21 C 2.901203 2.497776 1.518787 3.527565 3.973091 22 H 3.829715 3.372071 2.160206 4.201870 4.897646 23 H 3.416250 2.921271 2.095479 4.181191 4.436612 16 17 18 19 20 16 H 0.000000 17 H 2.446809 0.000000 18 C 3.973621 3.527276 0.000000 19 H 4.896493 4.199294 1.078979 0.000000 20 H 4.440253 4.183118 1.084760 1.730942 0.000000 21 C 3.459305 2.211236 1.558769 2.199046 2.163447 22 H 4.267094 2.495391 2.199295 2.355797 2.878809 23 H 3.766238 2.569239 2.163523 2.880288 2.247892 21 22 23 21 C 0.000000 22 H 1.078992 0.000000 23 H 1.084778 1.730984 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.967181 -0.003068 0.392705 2 6 0 -0.384690 -0.685644 -1.142920 3 1 0 -0.074479 -1.318321 -1.939243 4 6 0 -0.387473 0.687346 -1.141793 5 1 0 -0.077811 1.322616 -1.936206 6 6 0 -1.440242 1.142928 -0.204606 7 6 0 -1.435528 -1.146146 -0.205582 8 8 0 -1.821959 2.236632 0.072900 9 8 0 -1.811948 -2.241764 0.071588 10 6 0 1.368854 1.364908 0.111975 11 6 0 2.295868 0.706157 -0.651989 12 6 0 2.299613 -0.691429 -0.657166 13 6 0 1.376414 -1.360720 0.102408 14 1 0 1.235854 2.424874 0.001470 15 1 0 2.848875 1.236850 -1.403134 16 1 0 2.855133 -1.213523 -1.412467 17 1 0 1.249625 -2.420671 -0.015323 18 6 0 0.938100 0.775497 1.443833 19 1 0 -0.015982 1.168917 1.758704 20 1 0 1.664210 1.120835 2.171989 21 6 0 0.944594 -0.783251 1.439111 22 1 0 -0.005297 -1.186851 1.753811 23 1 0 1.675509 -1.127011 2.163222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022240 0.9009047 0.6865906 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2882725066 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001703 0.000005 -0.002020 Ang= -0.30 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603590909 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000056657 -0.000032984 0.000034582 2 6 0.000084667 0.000050118 -0.000079818 3 1 -0.000004636 -0.000012101 -0.000006374 4 6 -0.000060390 -0.000100509 -0.000004317 5 1 -0.000012067 -0.000011120 -0.000015869 6 6 0.000043279 0.000046128 -0.000009738 7 6 -0.000074382 0.000016098 0.000030608 8 8 -0.000024568 0.000048716 0.000015904 9 8 0.000034290 -0.000014434 -0.000004988 10 6 -0.000008894 0.000024179 -0.000058436 11 6 0.000030263 -0.000053192 0.000025936 12 6 0.000069405 0.000086636 0.000055398 13 6 -0.000123316 -0.000023420 -0.000021791 14 1 -0.000009296 -0.000001335 0.000003602 15 1 0.000008048 0.000000013 0.000006208 16 1 0.000003253 0.000004590 0.000009289 17 1 -0.000007481 -0.000001138 0.000004869 18 6 0.000002739 -0.000036395 0.000009455 19 1 -0.000010915 -0.000001795 -0.000004402 20 1 0.000003509 -0.000005521 0.000017393 21 6 -0.000004409 0.000027906 -0.000010243 22 1 0.000004290 -0.000015281 0.000006935 23 1 -0.000000047 0.000004842 -0.000004201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123316 RMS 0.000037141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097572 RMS 0.000014880 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 30 31 32 34 35 39 40 41 45 46 48 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06631 0.00057 0.00320 0.00694 0.00817 Eigenvalues --- 0.01506 0.01734 0.01853 0.01890 0.02139 Eigenvalues --- 0.02339 0.02927 0.03003 0.03199 0.03386 Eigenvalues --- 0.03565 0.03816 0.04674 0.04785 0.05153 Eigenvalues --- 0.05265 0.06423 0.06866 0.06944 0.07121 Eigenvalues --- 0.07252 0.07679 0.08007 0.09049 0.09458 Eigenvalues --- 0.10776 0.10901 0.11749 0.14508 0.15423 Eigenvalues --- 0.16037 0.18501 0.18861 0.19274 0.19653 Eigenvalues --- 0.23673 0.23886 0.26087 0.27773 0.29451 Eigenvalues --- 0.32121 0.32817 0.34241 0.35828 0.35834 Eigenvalues --- 0.35889 0.35903 0.36009 0.36043 0.37051 Eigenvalues --- 0.37082 0.42236 0.42845 0.44563 0.55209 Eigenvalues --- 0.56488 1.01304 1.023601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D74 D71 1 0.55038 0.51022 0.19326 0.16210 0.16109 D55 D6 D78 D80 D61 1 -0.13958 0.13371 -0.12804 -0.12503 0.12394 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05137 0.01305 0.00005 -0.06631 2 R2 0.05218 0.00565 -0.00001 0.00057 3 R3 0.00384 -0.00421 0.00001 0.00320 4 R4 0.02748 -0.10418 0.00000 0.00694 5 R5 0.00578 -0.00461 0.00002 0.00817 6 R6 -0.35098 0.51022 0.00000 0.01506 7 R7 0.00385 -0.00582 0.00000 0.01734 8 R8 0.00494 -0.00323 0.00000 0.01853 9 R9 -0.39034 0.55038 0.00001 0.01890 10 R10 0.00527 -0.00177 0.00000 0.02139 11 R11 0.00560 -0.00276 0.00000 0.02339 12 R12 0.29280 0.04456 -0.00001 0.02927 13 R13 0.25883 0.04062 0.00001 0.03003 14 R14 0.04728 -0.08454 0.00002 0.03199 15 R15 0.00127 -0.00144 0.00000 0.03386 16 R16 0.00595 -0.00271 -0.00001 0.03565 17 R17 -0.23167 0.19326 -0.00002 0.03816 18 R18 -0.00041 0.00281 0.00000 0.04674 19 R19 0.04968 -0.09549 0.00001 0.04785 20 R20 -0.00041 0.00404 -0.00001 0.05153 21 R21 0.00127 -0.00293 0.00001 0.05265 22 R22 0.00974 0.00643 0.00000 0.06423 23 R23 -0.00097 -0.00107 -0.00001 0.06866 24 R24 -0.00073 0.00241 0.00001 0.06944 25 R25 -0.17181 0.03340 0.00000 0.07121 26 R26 -0.00387 0.00100 0.00002 0.07252 27 R27 -0.00073 0.00322 0.00000 0.07679 28 A1 0.03646 -0.02710 0.00003 0.08007 29 A2 0.02681 0.04179 -0.00003 0.09049 30 A3 -0.10444 -0.00032 0.00005 0.09458 31 A4 0.00114 -0.09054 0.00000 0.10776 32 A5 0.01981 0.01908 0.00002 0.10901 33 A6 0.04003 -0.00858 -0.00003 0.11749 34 A7 0.07556 -0.02612 0.00002 0.14508 35 A8 0.02234 0.04128 0.00001 0.15423 36 A9 0.02119 0.01136 0.00000 0.16037 37 A10 0.00941 -0.00387 0.00004 0.18501 38 A11 -0.09956 0.00220 -0.00003 0.18861 39 A12 0.02042 -0.08043 0.00000 0.19274 40 A13 0.08365 -0.03011 0.00007 0.19653 41 A14 -0.04821 0.00199 0.00001 0.23673 42 A15 0.04722 -0.01535 -0.00004 0.23886 43 A16 -0.00027 0.01326 0.00001 0.26087 44 A17 -0.04805 -0.00012 -0.00001 0.27773 45 A18 0.04689 -0.00838 0.00000 0.29451 46 A19 -0.00018 0.00836 0.00009 0.32121 47 A20 -0.07739 0.03906 -0.00001 0.32817 48 A21 -0.05610 0.03365 -0.00001 0.34241 49 A22 0.02854 -0.04770 0.00001 0.35828 50 A23 0.02791 -0.00278 0.00000 0.35834 51 A24 0.02788 -0.07428 0.00002 0.35889 52 A25 0.04953 0.00892 0.00002 0.35903 53 A26 -0.11817 0.03534 0.00000 0.36009 54 A27 0.03349 0.00711 0.00000 0.36043 55 A28 0.04114 0.00881 0.00000 0.37051 56 A29 -0.01457 0.00083 0.00000 0.37082 57 A30 -0.02213 -0.01444 -0.00003 0.42236 58 A31 0.04360 0.01607 -0.00008 0.42845 59 A32 -0.02290 -0.01453 -0.00002 0.44563 60 A33 -0.01625 -0.00130 0.00003 0.55209 61 A34 0.01233 -0.04958 0.00003 0.56488 62 A35 0.05964 -0.02205 -0.00002 1.01304 63 A36 0.01470 -0.06705 -0.00004 1.02360 64 A37 0.04998 0.00713 0.000001000.00000 65 A38 -0.12130 0.03781 0.000001000.00000 66 A39 0.03522 0.01231 0.000001000.00000 67 A40 0.00230 -0.00205 0.000001000.00000 68 A41 -0.00173 -0.02223 0.000001000.00000 69 A42 0.03323 0.02292 0.000001000.00000 70 A43 0.00581 0.00282 0.000001000.00000 71 A44 -0.04089 -0.00251 0.000001000.00000 72 A45 0.00196 -0.00125 0.000001000.00000 73 A46 -0.07127 0.06578 0.000001000.00000 74 A47 0.03205 0.02520 0.000001000.00000 75 A48 0.00271 -0.01136 0.000001000.00000 76 A49 0.00087 -0.01162 0.000001000.00000 77 A50 -0.03966 0.00138 0.000001000.00000 78 A51 0.00169 -0.00791 0.000001000.00000 79 A52 0.00296 0.00221 0.000001000.00000 80 A53 -0.07832 0.06972 0.000001000.00000 81 D1 -0.13862 0.04015 0.000001000.00000 82 D2 -0.07215 0.04484 0.000001000.00000 83 D3 0.14019 -0.03998 0.000001000.00000 84 D4 0.07223 -0.04715 0.000001000.00000 85 D5 -0.00257 0.01232 0.000001000.00000 86 D6 -0.15551 0.13371 0.000001000.00000 87 D7 -0.04937 0.10280 0.000001000.00000 88 D8 0.15548 -0.12074 0.000001000.00000 89 D9 0.00254 0.00066 0.000001000.00000 90 D10 0.10868 -0.03025 0.000001000.00000 91 D11 0.04644 -0.09547 0.000001000.00000 92 D12 -0.10650 0.02592 0.000001000.00000 93 D13 -0.00036 -0.00499 0.000001000.00000 94 D14 0.02230 -0.11354 0.000001000.00000 95 D15 0.09797 -0.10523 0.000001000.00000 96 D16 -0.08424 0.02166 0.000001000.00000 97 D17 -0.00857 0.02997 0.000001000.00000 98 D18 -0.00682 0.00685 0.000001000.00000 99 D19 0.06885 0.01516 0.000001000.00000 100 D20 0.10359 -0.00114 0.000001000.00000 101 D21 0.03939 0.00593 0.000001000.00000 102 D22 -0.01563 0.01493 0.000001000.00000 103 D23 0.06363 -0.00696 0.000001000.00000 104 D24 -0.00057 0.00011 0.000001000.00000 105 D25 -0.05560 0.00911 0.000001000.00000 106 D26 0.00391 -0.01548 0.000001000.00000 107 D27 -0.06029 -0.00841 0.000001000.00000 108 D28 -0.11531 0.00059 0.000001000.00000 109 D29 0.08001 -0.02289 0.000001000.00000 110 D30 0.00597 -0.02858 0.000001000.00000 111 D31 -0.02491 0.10085 0.000001000.00000 112 D32 -0.09895 0.09516 0.000001000.00000 113 D33 0.03227 -0.00972 0.000001000.00000 114 D34 -0.04178 -0.01541 0.000001000.00000 115 D35 -0.05944 0.01004 0.000001000.00000 116 D36 0.00217 0.00858 0.000001000.00000 117 D37 0.05071 -0.00279 0.000001000.00000 118 D38 -0.09440 -0.00065 0.000001000.00000 119 D39 -0.03280 -0.00211 0.000001000.00000 120 D40 0.01575 -0.01348 0.000001000.00000 121 D41 -0.00284 0.00996 0.000001000.00000 122 D42 0.05877 0.00850 0.000001000.00000 123 D43 0.10731 -0.00288 0.000001000.00000 124 D44 -0.02981 0.00458 0.000001000.00000 125 D45 0.05504 0.01080 0.000001000.00000 126 D46 0.01865 -0.00189 0.000001000.00000 127 D47 -0.06807 -0.01118 0.000001000.00000 128 D48 0.06950 0.02154 0.000001000.00000 129 D49 -0.05405 -0.02975 0.000001000.00000 130 D50 0.04171 -0.00758 0.000001000.00000 131 D51 0.05869 -0.03135 0.000001000.00000 132 D52 -0.01805 0.02287 0.000001000.00000 133 D53 -0.00108 -0.00090 0.000001000.00000 134 D54 0.06786 -0.11581 0.000001000.00000 135 D55 0.08483 -0.13958 0.000001000.00000 136 D56 -0.00864 0.01869 0.000001000.00000 137 D57 -0.01569 0.02900 0.000001000.00000 138 D58 -0.03532 0.03186 0.000001000.00000 139 D59 -0.02932 0.11077 0.000001000.00000 140 D60 -0.03637 0.12108 0.000001000.00000 141 D61 -0.05600 0.12394 0.000001000.00000 142 D62 0.04746 -0.02249 0.000001000.00000 143 D63 0.04041 -0.01218 0.000001000.00000 144 D64 0.02078 -0.00933 0.000001000.00000 145 D65 0.00101 -0.03140 0.000001000.00000 146 D66 0.01868 -0.03052 0.000001000.00000 147 D67 -0.01685 -0.00998 0.000001000.00000 148 D68 0.00081 -0.00910 0.000001000.00000 149 D69 -0.06881 0.06077 0.000001000.00000 150 D70 0.01852 0.00622 0.000001000.00000 151 D71 -0.06902 0.16109 0.000001000.00000 152 D72 -0.08572 0.06178 0.000001000.00000 153 D73 0.00160 0.00723 0.000001000.00000 154 D74 -0.08594 0.16210 0.000001000.00000 155 D75 0.06507 -0.03881 0.000001000.00000 156 D76 0.03942 -0.02613 0.000001000.00000 157 D77 0.04478 -0.03579 0.000001000.00000 158 D78 0.05778 -0.12804 0.000001000.00000 159 D79 0.03214 -0.11537 0.000001000.00000 160 D80 0.03749 -0.12503 0.000001000.00000 161 D81 -0.02079 0.01915 0.000001000.00000 162 D82 -0.04644 0.03183 0.000001000.00000 163 D83 -0.04108 0.02217 0.000001000.00000 164 D84 -0.08318 0.06019 0.000001000.00000 165 D85 -0.08077 0.03438 0.000001000.00000 166 D86 -0.09709 0.03321 0.000001000.00000 167 D87 -0.00199 -0.00668 0.000001000.00000 168 D88 0.00080 -0.01260 0.000001000.00000 169 D89 0.01900 -0.01123 0.000001000.00000 170 D90 -0.00540 0.00682 0.000001000.00000 171 D91 -0.00261 0.00090 0.000001000.00000 172 D92 0.01559 0.00227 0.000001000.00000 173 D93 -0.02065 0.00804 0.000001000.00000 174 D94 -0.01786 0.00212 0.000001000.00000 175 D95 0.00035 0.00349 0.000001000.00000 176 D96 0.04994 -0.04601 0.000001000.00000 177 D97 0.06359 -0.02030 0.000001000.00000 178 D98 0.04586 -0.02775 0.000001000.00000 RFO step: Lambda0=3.265477034D-08 Lambda=-4.78294402D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158538 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63734 -0.00001 0.00000 -0.00005 -0.00005 2.63729 R2 2.63698 0.00003 0.00000 0.00004 0.00005 2.63703 R3 2.00938 0.00000 0.00000 0.00000 0.00000 2.00938 R4 2.59458 0.00004 0.00000 0.00028 0.00028 2.59486 R5 2.79968 0.00002 0.00000 0.00006 0.00006 2.79974 R6 4.27097 0.00006 0.00000 -0.00001 -0.00001 4.27096 R7 2.00930 0.00002 0.00000 0.00007 0.00007 2.00936 R8 2.79922 0.00002 0.00000 0.00014 0.00015 2.79936 R9 4.27417 -0.00001 0.00000 -0.00064 -0.00064 4.27353 R10 2.25100 -0.00004 0.00000 -0.00003 -0.00002 2.25098 R11 2.25099 -0.00001 0.00000 -0.00002 -0.00001 2.25098 R12 5.08596 -0.00001 0.00000 -0.00344 -0.00344 5.08252 R13 5.07303 0.00001 0.00000 0.00394 0.00394 5.07697 R14 2.58896 -0.00004 0.00000 -0.00005 -0.00005 2.58891 R15 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R16 2.87014 0.00001 0.00000 -0.00004 -0.00004 2.87011 R17 2.64108 0.00006 0.00000 -0.00003 -0.00003 2.64106 R18 2.02798 -0.00001 0.00000 -0.00003 -0.00003 2.02795 R19 2.58913 -0.00010 0.00000 -0.00015 -0.00015 2.58898 R20 2.02797 -0.00001 0.00000 -0.00001 -0.00001 2.02796 R21 2.02953 0.00000 0.00000 0.00001 0.00001 2.02953 R22 2.87009 0.00000 0.00000 0.00010 0.00009 2.87019 R23 2.03897 -0.00001 0.00000 0.00001 0.00001 2.03899 R24 2.04990 0.00001 0.00000 0.00005 0.00005 2.04995 R25 2.94565 0.00002 0.00000 0.00013 0.00013 2.94577 R26 2.03900 0.00001 0.00000 -0.00003 -0.00003 2.03897 R27 2.04993 0.00000 0.00000 -0.00003 -0.00003 2.04991 A1 1.92334 -0.00003 0.00000 -0.00011 -0.00011 1.92323 A2 2.20957 0.00000 0.00000 -0.00014 -0.00014 2.20942 A3 2.08956 0.00001 0.00000 0.00009 0.00009 2.08965 A4 1.57840 0.00001 0.00000 0.00078 0.00078 1.57917 A5 1.88480 0.00000 0.00000 0.00009 0.00009 1.88489 A6 1.87530 -0.00001 0.00000 -0.00037 -0.00037 1.87493 A7 1.68226 -0.00001 0.00000 -0.00059 -0.00059 1.68168 A8 2.20963 0.00000 0.00000 -0.00003 -0.00003 2.20960 A9 1.88548 -0.00003 0.00000 -0.00028 -0.00028 1.88520 A10 1.87386 0.00000 0.00000 0.00034 0.00034 1.87420 A11 2.08971 0.00002 0.00000 0.00008 0.00008 2.08979 A12 1.57982 0.00000 0.00000 -0.00047 -0.00047 1.57935 A13 1.68005 0.00001 0.00000 0.00076 0.00076 1.68081 A14 1.86145 0.00004 0.00000 0.00028 0.00028 1.86173 A15 2.13323 -0.00003 0.00000 -0.00016 -0.00016 2.13307 A16 2.28834 -0.00001 0.00000 -0.00013 -0.00013 2.28821 A17 1.86176 0.00002 0.00000 0.00005 0.00004 1.86181 A18 2.13327 -0.00003 0.00000 -0.00014 -0.00014 2.13313 A19 2.28797 0.00001 0.00000 0.00010 0.00010 2.28807 A20 1.12258 0.00002 0.00000 0.00243 0.00243 1.12501 A21 1.12819 0.00000 0.00000 -0.00219 -0.00219 1.12600 A22 1.64314 0.00000 0.00000 0.00034 0.00034 1.64347 A23 1.71374 -0.00001 0.00000 0.00009 0.00009 1.71383 A24 1.72097 0.00001 0.00000 0.00025 0.00025 1.72122 A25 2.09553 0.00001 0.00000 -0.00003 -0.00003 2.09550 A26 2.08782 -0.00001 0.00000 -0.00030 -0.00030 2.08752 A27 2.02430 0.00000 0.00000 0.00004 0.00004 2.02434 A28 2.07682 0.00000 0.00000 -0.00001 -0.00001 2.07682 A29 2.09579 -0.00001 0.00000 0.00001 0.00001 2.09580 A30 2.08350 0.00000 0.00000 -0.00001 -0.00001 2.08350 A31 2.07674 0.00001 0.00000 0.00002 0.00002 2.07676 A32 2.08345 0.00000 0.00000 0.00005 0.00005 2.08350 A33 2.09593 -0.00001 0.00000 -0.00009 -0.00009 2.09585 A34 1.64453 0.00000 0.00000 -0.00028 -0.00027 1.64425 A35 1.71368 0.00000 0.00000 0.00008 0.00008 1.71376 A36 1.72120 0.00000 0.00000 0.00006 0.00006 1.72125 A37 2.09542 0.00000 0.00000 -0.00001 0.00000 2.09542 A38 2.08721 0.00000 0.00000 0.00018 0.00018 2.08740 A39 2.02435 0.00000 0.00000 -0.00011 -0.00011 2.02424 A40 1.94463 0.00001 0.00000 0.00005 0.00005 1.94468 A41 1.84964 0.00001 0.00000 0.00004 0.00004 1.84968 A42 1.96517 -0.00001 0.00000 -0.00009 -0.00009 1.96508 A43 1.85451 0.00000 0.00000 -0.00004 -0.00004 1.85447 A44 1.94893 0.00000 0.00000 0.00003 0.00003 1.94895 A45 1.89399 0.00000 0.00000 0.00002 0.00002 1.89401 A46 2.15941 0.00000 0.00000 0.00004 0.00004 2.15945 A47 1.96499 0.00001 0.00000 0.00001 0.00001 1.96500 A48 1.94419 0.00001 0.00000 0.00010 0.00010 1.94429 A49 1.84984 -0.00001 0.00000 0.00003 0.00003 1.84987 A50 1.94926 -0.00002 0.00000 -0.00014 -0.00014 1.94912 A51 1.89407 0.00000 0.00000 0.00002 0.00002 1.89410 A52 1.85454 0.00001 0.00000 -0.00002 -0.00002 1.85452 A53 2.16119 0.00001 0.00000 -0.00029 -0.00029 2.16090 D1 -0.11750 0.00000 0.00000 0.00030 0.00030 -0.11720 D2 3.04174 0.00001 0.00000 0.00073 0.00073 3.04247 D3 0.11721 -0.00001 0.00000 0.00004 0.00004 0.11726 D4 -3.04272 0.00000 0.00000 0.00035 0.00035 -3.04237 D5 -0.00258 0.00000 0.00000 0.00124 0.00124 -0.00133 D6 2.66870 0.00000 0.00000 0.00073 0.00073 2.66943 D7 -1.81990 0.00000 0.00000 0.00161 0.00161 -1.81829 D8 -2.67179 -0.00001 0.00000 0.00112 0.00112 -2.67067 D9 -0.00051 -0.00002 0.00000 0.00061 0.00061 0.00009 D10 1.79407 -0.00002 0.00000 0.00149 0.00149 1.79556 D11 1.81400 0.00000 0.00000 0.00190 0.00190 1.81590 D12 -1.79790 0.00000 0.00000 0.00138 0.00138 -1.79652 D13 -0.00332 0.00000 0.00000 0.00226 0.00226 -0.00105 D14 -2.77754 0.00001 0.00000 -0.00046 -0.00046 -2.77800 D15 0.38464 -0.00001 0.00000 -0.00080 -0.00080 0.38384 D16 -0.07009 0.00002 0.00000 -0.00042 -0.00042 -0.07051 D17 3.09209 0.00000 0.00000 -0.00076 -0.00076 3.09133 D18 1.86208 0.00000 0.00000 -0.00103 -0.00103 1.86104 D19 -1.25893 -0.00001 0.00000 -0.00137 -0.00137 -1.26030 D20 1.24237 0.00000 0.00000 -0.00195 -0.00195 1.24042 D21 -0.87300 -0.00001 0.00000 -0.00190 -0.00190 -0.87490 D22 -2.93255 0.00000 0.00000 -0.00182 -0.00182 -2.93437 D23 -1.00659 0.00000 0.00000 -0.00202 -0.00202 -1.00861 D24 -3.12196 0.00000 0.00000 -0.00197 -0.00197 -3.12393 D25 1.10167 0.00000 0.00000 -0.00188 -0.00188 1.09979 D26 -2.94669 0.00001 0.00000 -0.00180 -0.00180 -2.94849 D27 1.22113 0.00001 0.00000 -0.00175 -0.00175 1.21938 D28 -0.83843 0.00001 0.00000 -0.00167 -0.00167 -0.84009 D29 0.07092 0.00001 0.00000 -0.00057 -0.00057 0.07035 D30 -3.09049 0.00000 0.00000 -0.00105 -0.00105 -3.09155 D31 2.78023 0.00000 0.00000 -0.00107 -0.00107 2.77915 D32 -0.38118 -0.00001 0.00000 -0.00155 -0.00155 -0.38274 D33 -1.85900 0.00001 0.00000 -0.00116 -0.00116 -1.86016 D34 1.26278 0.00000 0.00000 -0.00165 -0.00164 1.26114 D35 1.01256 -0.00001 0.00000 -0.00205 -0.00205 1.01051 D36 3.12774 0.00000 0.00000 -0.00199 -0.00199 3.12576 D37 -1.09598 0.00000 0.00000 -0.00186 -0.00186 -1.09785 D38 -1.23668 -0.00001 0.00000 -0.00191 -0.00191 -1.23859 D39 0.87850 0.00000 0.00000 -0.00185 -0.00185 0.87666 D40 2.93796 0.00000 0.00000 -0.00172 -0.00172 2.93624 D41 2.95220 -0.00003 0.00000 -0.00198 -0.00198 2.95022 D42 -1.21580 -0.00002 0.00000 -0.00192 -0.00192 -1.21772 D43 0.84366 -0.00002 0.00000 -0.00180 -0.00180 0.84186 D44 1.42681 0.00000 0.00000 0.00186 0.00186 1.42867 D45 -1.69234 0.00001 0.00000 0.00241 0.00241 -1.68994 D46 -1.43200 -0.00001 0.00000 0.00167 0.00167 -1.43034 D47 1.68628 0.00001 0.00000 0.00205 0.00205 1.68833 D48 0.93430 0.00000 0.00000 -0.00375 -0.00375 0.93054 D49 -0.92516 0.00001 0.00000 -0.00364 -0.00364 -0.92880 D50 -1.17720 -0.00001 0.00000 -0.00002 -0.00002 -1.17722 D51 1.71505 -0.00001 0.00000 -0.00001 -0.00001 1.71504 D52 -2.95649 -0.00001 0.00000 -0.00032 -0.00032 -2.95681 D53 -0.06424 0.00000 0.00000 -0.00031 -0.00031 -0.06455 D54 0.60901 0.00000 0.00000 0.00042 0.00042 0.60943 D55 -2.78192 0.00000 0.00000 0.00043 0.00043 -2.78149 D56 -1.03455 0.00001 0.00000 -0.00150 -0.00150 -1.03605 D57 -3.04440 0.00001 0.00000 -0.00150 -0.00150 -3.04590 D58 1.17078 0.00000 0.00000 -0.00150 -0.00150 1.16928 D59 -2.77631 0.00001 0.00000 -0.00198 -0.00198 -2.77828 D60 1.49703 0.00000 0.00000 -0.00198 -0.00198 1.49505 D61 -0.57097 0.00000 0.00000 -0.00197 -0.00197 -0.57295 D62 0.77247 0.00001 0.00000 -0.00125 -0.00125 0.77121 D63 -1.23738 0.00001 0.00000 -0.00126 -0.00126 -1.23864 D64 2.97780 0.00000 0.00000 -0.00125 -0.00125 2.97655 D65 -0.00048 0.00000 0.00000 0.00057 0.00057 0.00009 D66 2.89360 0.00000 0.00000 0.00048 0.00048 2.89409 D67 -2.89451 0.00000 0.00000 0.00056 0.00056 -2.89395 D68 -0.00043 0.00000 0.00000 0.00047 0.00047 0.00004 D69 1.17735 0.00000 0.00000 -0.00001 -0.00001 1.17733 D70 2.95739 0.00000 0.00000 -0.00009 -0.00009 2.95730 D71 -0.60985 0.00000 0.00000 0.00005 0.00005 -0.60980 D72 -1.71493 -0.00001 0.00000 0.00006 0.00006 -1.71487 D73 0.06511 0.00000 0.00000 -0.00002 -0.00002 0.06509 D74 2.78106 0.00000 0.00000 0.00012 0.00012 2.78118 D75 -1.16804 0.00000 0.00000 -0.00142 -0.00142 -1.16946 D76 1.03725 -0.00001 0.00000 -0.00152 -0.00152 1.03572 D77 3.04701 0.00000 0.00000 -0.00147 -0.00147 3.04554 D78 0.57534 0.00000 0.00000 -0.00166 -0.00166 0.57368 D79 2.78063 -0.00001 0.00000 -0.00176 -0.00177 2.77886 D80 -1.49279 0.00000 0.00000 -0.00172 -0.00172 -1.49451 D81 -2.97512 0.00000 0.00000 -0.00151 -0.00151 -2.97663 D82 -0.76984 -0.00001 0.00000 -0.00161 -0.00161 -0.77145 D83 1.23993 0.00000 0.00000 -0.00156 -0.00156 1.23837 D84 0.39155 0.00000 0.00000 0.00332 0.00332 0.39488 D85 2.39839 0.00001 0.00000 0.00337 0.00337 2.40177 D86 -1.82267 0.00001 0.00000 0.00339 0.00339 -1.81928 D87 -0.00286 0.00001 0.00000 0.00243 0.00243 -0.00043 D88 -2.20542 0.00000 0.00000 0.00240 0.00240 -2.20301 D89 2.03915 0.00000 0.00000 0.00249 0.00249 2.04164 D90 2.20016 0.00001 0.00000 0.00245 0.00245 2.20260 D91 -0.00240 0.00000 0.00000 0.00241 0.00241 0.00002 D92 -2.04102 0.00000 0.00000 0.00250 0.00250 -2.03852 D93 -2.04468 0.00000 0.00000 0.00243 0.00243 -2.04226 D94 2.03595 0.00000 0.00000 0.00240 0.00240 2.03834 D95 -0.00268 0.00000 0.00000 0.00249 0.00249 -0.00019 D96 -0.39928 0.00000 0.00000 0.00344 0.00344 -0.39583 D97 1.81462 0.00000 0.00000 0.00343 0.00342 1.81804 D98 -2.40614 0.00000 0.00000 0.00337 0.00337 -2.40278 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007012 0.001800 NO RMS Displacement 0.001585 0.001200 NO Predicted change in Energy=-2.230325D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.921327 0.045584 0.426020 2 6 0 0.301401 0.711460 -1.077698 3 1 0 -0.036055 1.348907 -1.858998 4 6 0 0.340386 -0.660943 -1.100275 5 1 0 0.037913 -1.290670 -1.901886 6 6 0 1.416739 -1.103798 -0.183886 7 6 0 1.352087 1.183964 -0.146131 8 8 0 1.830131 -2.191499 0.070846 9 8 0 1.703612 2.284336 0.144533 10 6 0 -1.382096 -1.406640 0.161142 11 6 0 -2.335349 -0.757944 -0.578706 12 6 0 -2.375036 0.638914 -0.557187 13 6 0 -1.459371 1.317551 0.203071 14 1 0 -1.223564 -2.460603 0.029023 15 1 0 -2.884068 -1.288600 -1.332996 16 1 0 -2.953686 1.160534 -1.295242 17 1 0 -1.361376 2.382444 0.103880 18 6 0 -0.950391 -0.831288 1.498804 19 1 0 0.016569 -1.206847 1.795712 20 1 0 -1.659392 -1.207570 2.228525 21 6 0 -0.994898 0.726726 1.522941 22 1 0 -0.050759 1.147652 1.832147 23 1 0 -1.723678 1.039249 2.263159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308401 0.000000 3 H 3.278918 1.063319 0.000000 4 C 2.308274 1.373142 2.181024 0.000000 5 H 3.279019 2.181109 2.640962 1.063309 0.000000 6 C 1.395591 2.310420 3.306414 1.481359 2.210792 7 C 1.395456 1.481559 2.210896 2.310327 3.306591 8 O 2.266938 3.476110 4.443132 2.435871 2.813398 9 O 2.266858 2.435977 2.813469 3.476004 4.443316 10 C 3.618248 2.975775 3.672307 2.261456 2.507182 11 C 4.446844 3.059508 3.371160 2.727820 2.768930 12 C 4.447187 2.727547 2.769411 3.059100 3.369545 13 C 3.618940 2.260096 2.505782 2.975277 3.670902 14 H 4.040905 3.689489 4.414427 2.638187 2.586208 15 H 5.288289 3.769964 3.917180 3.293207 2.976846 16 H 5.288819 3.293112 2.977562 3.769178 3.914854 17 H 4.042378 2.636880 2.584098 3.688927 4.412807 18 C 3.188501 3.253524 4.106592 2.906946 3.571060 19 H 2.659463 3.466628 4.459995 2.964728 3.698609 20 H 4.200115 4.296335 5.087105 3.921584 4.466323 21 C 3.189288 2.905847 3.569875 3.254208 4.106826 22 H 2.660990 2.963355 3.696657 3.467435 4.460524 23 H 4.201013 3.920422 4.464990 4.296940 5.087172 6 7 8 9 10 6 C 0.000000 7 C 2.288987 0.000000 8 O 1.191165 3.416044 0.000000 9 O 3.416081 1.191165 4.478230 0.000000 10 C 2.836236 3.779074 3.307954 4.810944 0.000000 11 C 3.788623 4.189906 4.452889 5.108009 1.369991 12 C 4.189744 3.789129 5.107749 4.453673 2.384580 13 C 3.779507 2.836209 4.811626 3.307955 2.725610 14 H 2.976146 4.466265 3.065814 5.576392 1.073977 15 H 4.455507 5.046507 5.000966 5.999648 2.121863 16 H 5.046080 4.456533 5.998936 5.002630 3.343851 17 H 4.467058 2.976867 5.577433 3.066827 3.789573 18 C 2.917021 3.473968 3.408892 4.311021 1.518795 19 H 2.426912 3.357132 2.689556 4.214364 2.160555 20 H 3.910636 4.519671 4.219060 5.276952 2.095374 21 C 3.475639 2.916026 4.313398 3.407069 2.560404 22 H 3.359608 2.425464 4.217803 2.686617 3.330033 23 H 4.521382 3.909725 5.279539 4.217243 3.243073 11 12 13 14 15 11 C 0.000000 12 C 1.397587 0.000000 13 C 2.384574 1.370031 0.000000 14 H 2.122369 3.358055 3.789505 0.000000 15 H 1.073145 2.139230 3.343843 2.446622 0.000000 16 H 2.139234 1.073149 2.121927 4.226066 2.450415 17 H 3.358062 2.122360 1.073982 4.845585 4.226082 18 C 2.497907 2.901415 2.560370 2.211232 3.459383 19 H 3.372075 3.829196 3.329788 2.496202 4.267222 20 H 2.922264 3.417871 3.243255 2.568628 3.767071 21 C 2.901375 2.497884 1.518837 3.527484 3.973270 22 H 3.829211 3.371942 2.160310 4.200742 4.897049 23 H 3.417636 2.922137 2.095536 4.182157 4.438210 16 17 18 19 20 16 H 0.000000 17 H 2.446642 0.000000 18 C 3.973316 3.527435 0.000000 19 H 4.897030 4.200480 1.078985 0.000000 20 H 4.438474 4.182239 1.084786 1.730945 0.000000 21 C 3.459364 2.211209 1.558836 2.199130 2.163538 22 H 4.267049 2.495863 2.199241 2.355743 2.879563 23 H 3.766941 2.568642 2.163589 2.879568 2.248005 21 22 23 21 C 0.000000 22 H 1.078974 0.000000 23 H 1.084764 1.730948 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.967385 -0.000335 0.392616 2 6 0 -0.385680 -0.686374 -1.142401 3 1 0 -0.076052 -1.320047 -1.938162 4 6 0 -0.386274 0.686768 -1.142346 5 1 0 -0.076176 1.320915 -1.937534 6 6 0 -1.438248 1.144384 -0.205137 7 6 0 -1.437591 -1.144603 -0.205103 8 8 0 -1.817643 2.238873 0.072405 9 8 0 -1.816327 -2.239357 0.072291 10 6 0 1.372080 1.363132 0.108617 11 6 0 2.297410 0.700317 -0.653821 12 6 0 2.298005 -0.697270 -0.655337 13 6 0 1.373114 -1.362475 0.105624 14 1 0 1.241663 2.423149 -0.004440 15 1 0 2.851435 1.227781 -1.406470 16 1 0 2.852511 -1.222633 -1.409104 17 1 0 1.243939 -2.422433 -0.009450 18 6 0 0.941008 0.778113 1.442284 19 1 0 -0.011224 1.175616 1.757649 20 1 0 1.669345 1.122351 2.168775 21 6 0 0.941914 -0.780722 1.440726 22 1 0 -0.009788 -1.180126 1.755252 23 1 0 1.670751 -1.125652 2.166351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022507 0.9008748 0.6865883 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2838096455 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000709 -0.000006 0.000881 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591144 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000022115 -0.000024303 -0.000025121 2 6 0.000063578 -0.000036377 -0.000022026 3 1 0.000002294 0.000002066 0.000004202 4 6 -0.000024672 0.000020507 0.000021703 5 1 0.000003039 0.000001823 0.000004354 6 6 -0.000002369 -0.000002454 0.000043539 7 6 -0.000023179 0.000018200 -0.000011603 8 8 0.000005999 -0.000002112 -0.000005324 9 8 -0.000000851 0.000007923 -0.000006022 10 6 0.000033506 -0.000003792 -0.000014394 11 6 -0.000006967 -0.000008608 -0.000014123 12 6 -0.000006291 0.000010271 -0.000004520 13 6 -0.000016999 0.000020983 0.000037730 14 1 -0.000003287 0.000000331 0.000001092 15 1 -0.000004993 -0.000002517 0.000000438 16 1 -0.000001906 0.000000538 0.000001093 17 1 -0.000002211 -0.000000944 0.000000779 18 6 -0.000005425 0.000010260 0.000026072 19 1 0.000008095 -0.000008344 -0.000030310 20 1 0.000007167 0.000000005 0.000000334 21 6 0.000003371 0.000004149 -0.000019840 22 1 0.000000629 -0.000008908 0.000013312 23 1 -0.000006414 0.000001302 -0.000001365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063578 RMS 0.000016543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032259 RMS 0.000006233 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 30 31 32 34 35 39 40 41 45 46 48 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06554 0.00039 0.00286 0.00677 0.00745 Eigenvalues --- 0.01409 0.01725 0.01828 0.01879 0.02119 Eigenvalues --- 0.02333 0.02917 0.02995 0.03198 0.03384 Eigenvalues --- 0.03562 0.03818 0.04618 0.04776 0.05134 Eigenvalues --- 0.05260 0.06370 0.06729 0.06897 0.07116 Eigenvalues --- 0.07193 0.07607 0.07977 0.09006 0.09446 Eigenvalues --- 0.10774 0.10906 0.11743 0.14493 0.15418 Eigenvalues --- 0.16040 0.18505 0.18832 0.19268 0.19673 Eigenvalues --- 0.23665 0.23891 0.26097 0.27760 0.29451 Eigenvalues --- 0.32153 0.32817 0.34242 0.35828 0.35834 Eigenvalues --- 0.35889 0.35904 0.36010 0.36043 0.37052 Eigenvalues --- 0.37082 0.42295 0.43013 0.44713 0.55237 Eigenvalues --- 0.56385 1.01285 1.023831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D71 D74 1 0.54896 0.51243 0.19171 0.16175 0.16150 D55 D6 D78 D80 D61 1 -0.13857 0.13478 -0.12914 -0.12576 0.12294 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05143 0.01248 0.00001 -0.06554 2 R2 0.05214 0.00631 0.00000 0.00039 3 R3 0.00383 -0.00422 0.00000 0.00286 4 R4 0.02744 -0.10367 0.00000 0.00677 5 R5 0.00574 -0.00471 -0.00001 0.00745 6 R6 -0.35107 0.51243 -0.00001 0.01409 7 R7 0.00384 -0.00578 0.00000 0.01725 8 R8 0.00493 -0.00285 0.00000 0.01828 9 R9 -0.39010 0.54896 0.00000 0.01879 10 R10 0.00520 -0.00176 0.00000 0.02119 11 R11 0.00569 -0.00286 0.00000 0.02333 12 R12 0.29317 0.04919 0.00000 0.02917 13 R13 0.25841 0.03644 0.00000 0.02995 14 R14 0.04731 -0.08414 0.00000 0.03198 15 R15 0.00127 -0.00135 0.00000 0.03384 16 R16 0.00594 -0.00233 0.00000 0.03562 17 R17 -0.23167 0.19171 0.00000 0.03818 18 R18 -0.00041 0.00274 0.00000 0.04618 19 R19 0.04966 -0.09452 0.00000 0.04776 20 R20 -0.00041 0.00408 0.00000 0.05134 21 R21 0.00126 -0.00286 0.00000 0.05260 22 R22 0.00975 0.00635 0.00002 0.06370 23 R23 -0.00096 -0.00091 -0.00002 0.06729 24 R24 -0.00074 0.00244 0.00001 0.06897 25 R25 -0.17183 0.03312 0.00001 0.07116 26 R26 -0.00386 0.00117 0.00001 0.07193 27 R27 -0.00073 0.00329 0.00001 0.07607 28 A1 0.03648 -0.02730 0.00002 0.07977 29 A2 0.02681 0.04176 -0.00001 0.09006 30 A3 -0.10451 0.00051 0.00002 0.09446 31 A4 0.00104 -0.09133 0.00001 0.10774 32 A5 0.01992 0.01926 0.00000 0.10906 33 A6 0.04012 -0.00912 0.00000 0.11743 34 A7 0.07551 -0.02677 0.00001 0.14493 35 A8 0.02236 0.04186 0.00001 0.15418 36 A9 0.02112 0.01087 0.00000 0.16040 37 A10 0.00931 -0.00375 -0.00001 0.18505 38 A11 -0.09956 0.00148 0.00001 0.18832 39 A12 0.02047 -0.07983 0.00001 0.19268 40 A13 0.08366 -0.02940 -0.00004 0.19673 41 A14 -0.04818 0.00254 0.00002 0.23665 42 A15 0.04718 -0.01524 0.00001 0.23891 43 A16 -0.00029 0.01261 0.00000 0.26097 44 A17 -0.04811 -0.00002 0.00003 0.27760 45 A18 0.04698 -0.00875 -0.00001 0.29451 46 A19 -0.00019 0.00862 -0.00001 0.32153 47 A20 -0.07772 0.03946 0.00000 0.32817 48 A21 -0.05581 0.03460 -0.00001 0.34242 49 A22 0.02850 -0.04752 -0.00001 0.35828 50 A23 0.02794 -0.00348 0.00000 0.35834 51 A24 0.02782 -0.07344 0.00000 0.35889 52 A25 0.04949 0.00826 -0.00001 0.35904 53 A26 -0.11813 0.03534 0.00000 0.36010 54 A27 0.03346 0.00772 0.00000 0.36043 55 A28 0.04118 0.00905 0.00000 0.37052 56 A29 -0.01458 0.00071 0.00000 0.37082 57 A30 -0.02216 -0.01448 0.00002 0.42295 58 A31 0.04357 0.01580 0.00000 0.43013 59 A32 -0.02289 -0.01443 0.00000 0.44713 60 A33 -0.01623 -0.00086 -0.00001 0.55237 61 A34 0.01237 -0.05012 0.00002 0.56385 62 A35 0.05958 -0.02206 0.00001 1.01285 63 A36 0.01472 -0.06720 0.00001 1.02383 64 A37 0.05001 0.00749 0.000001000.00000 65 A38 -0.12135 0.03829 0.000001000.00000 66 A39 0.03525 0.01175 0.000001000.00000 67 A40 0.00229 -0.00145 0.000001000.00000 68 A41 -0.00163 -0.02182 0.000001000.00000 69 A42 0.03313 0.02271 0.000001000.00000 70 A43 0.00571 0.00262 0.000001000.00000 71 A44 -0.04077 -0.00238 0.000001000.00000 72 A45 0.00196 -0.00201 0.000001000.00000 73 A46 -0.07106 0.06414 0.000001000.00000 74 A47 0.03217 0.02511 0.000001000.00000 75 A48 0.00273 -0.01164 0.000001000.00000 76 A49 0.00076 -0.01176 0.000001000.00000 77 A50 -0.03978 0.00151 0.000001000.00000 78 A51 0.00169 -0.00810 0.000001000.00000 79 A52 0.00305 0.00279 0.000001000.00000 80 A53 -0.07846 0.07057 0.000001000.00000 81 D1 -0.13870 0.04070 0.000001000.00000 82 D2 -0.07224 0.04536 0.000001000.00000 83 D3 0.14016 -0.04136 0.000001000.00000 84 D4 0.07219 -0.04891 0.000001000.00000 85 D5 -0.00267 0.01526 0.000001000.00000 86 D6 -0.15558 0.13478 0.000001000.00000 87 D7 -0.04947 0.10453 0.000001000.00000 88 D8 0.15533 -0.12020 0.000001000.00000 89 D9 0.00242 -0.00069 0.000001000.00000 90 D10 0.10853 -0.03093 0.000001000.00000 91 D11 0.04630 -0.09406 0.000001000.00000 92 D12 -0.10661 0.02546 0.000001000.00000 93 D13 -0.00050 -0.00479 0.000001000.00000 94 D14 0.02236 -0.11382 0.000001000.00000 95 D15 0.09807 -0.10508 0.000001000.00000 96 D16 -0.08414 0.02336 0.000001000.00000 97 D17 -0.00843 0.03210 0.000001000.00000 98 D18 -0.00665 0.00776 0.000001000.00000 99 D19 0.06905 0.01649 0.000001000.00000 100 D20 0.10384 -0.00219 0.000001000.00000 101 D21 0.03962 0.00462 0.000001000.00000 102 D22 -0.01542 0.01425 0.000001000.00000 103 D23 0.06386 -0.00748 0.000001000.00000 104 D24 -0.00035 -0.00067 0.000001000.00000 105 D25 -0.05540 0.00895 0.000001000.00000 106 D26 0.00412 -0.01584 0.000001000.00000 107 D27 -0.06010 -0.00903 0.000001000.00000 108 D28 -0.11514 0.00060 0.000001000.00000 109 D29 0.08016 -0.02234 0.000001000.00000 110 D30 0.00614 -0.02800 0.000001000.00000 111 D31 -0.02468 0.10011 0.000001000.00000 112 D32 -0.09871 0.09446 0.000001000.00000 113 D33 0.03250 -0.00947 0.000001000.00000 114 D34 -0.04153 -0.01513 0.000001000.00000 115 D35 -0.05919 0.00983 0.000001000.00000 116 D36 0.00240 0.00760 0.000001000.00000 117 D37 0.05092 -0.00313 0.000001000.00000 118 D38 -0.09417 -0.00176 0.000001000.00000 119 D39 -0.03258 -0.00399 0.000001000.00000 120 D40 0.01595 -0.01473 0.000001000.00000 121 D41 -0.00261 0.00950 0.000001000.00000 122 D42 0.05898 0.00726 0.000001000.00000 123 D43 0.10751 -0.00347 0.000001000.00000 124 D44 -0.03014 0.00513 0.000001000.00000 125 D45 0.05470 0.01130 0.000001000.00000 126 D46 0.01838 -0.00186 0.000001000.00000 127 D47 -0.06835 -0.01163 0.000001000.00000 128 D48 0.07004 0.02005 0.000001000.00000 129 D49 -0.05356 -0.03088 0.000001000.00000 130 D50 0.04177 -0.00809 0.000001000.00000 131 D51 0.05874 -0.03148 0.000001000.00000 132 D52 -0.01803 0.02322 0.000001000.00000 133 D53 -0.00107 -0.00018 0.000001000.00000 134 D54 0.06776 -0.11518 0.000001000.00000 135 D55 0.08473 -0.13857 0.000001000.00000 136 D56 -0.00859 0.01796 0.000001000.00000 137 D57 -0.01558 0.02798 0.000001000.00000 138 D58 -0.03521 0.03162 0.000001000.00000 139 D59 -0.02914 0.10928 0.000001000.00000 140 D60 -0.03613 0.11930 0.000001000.00000 141 D61 -0.05575 0.12294 0.000001000.00000 142 D62 0.04752 -0.02342 0.000001000.00000 143 D63 0.04053 -0.01340 0.000001000.00000 144 D64 0.02091 -0.00977 0.000001000.00000 145 D65 0.00096 -0.03184 0.000001000.00000 146 D66 0.01861 -0.02966 0.000001000.00000 147 D67 -0.01690 -0.01078 0.000001000.00000 148 D68 0.00076 -0.00861 0.000001000.00000 149 D69 -0.06876 0.06100 0.000001000.00000 150 D70 0.01850 0.00620 0.000001000.00000 151 D71 -0.06904 0.16175 0.000001000.00000 152 D72 -0.08566 0.06075 0.000001000.00000 153 D73 0.00160 0.00594 0.000001000.00000 154 D74 -0.08595 0.16150 0.000001000.00000 155 D75 0.06517 -0.03928 0.000001000.00000 156 D76 0.03948 -0.02671 0.000001000.00000 157 D77 0.04489 -0.03590 0.000001000.00000 158 D78 0.05795 -0.12914 0.000001000.00000 159 D79 0.03225 -0.11657 0.000001000.00000 160 D80 0.03767 -0.12576 0.000001000.00000 161 D81 -0.02062 0.01892 0.000001000.00000 162 D82 -0.04631 0.03149 0.000001000.00000 163 D83 -0.04090 0.02230 0.000001000.00000 164 D84 -0.08370 0.06140 0.000001000.00000 165 D85 -0.08123 0.03625 0.000001000.00000 166 D86 -0.09755 0.03412 0.000001000.00000 167 D87 -0.00216 -0.00542 0.000001000.00000 168 D88 0.00061 -0.01100 0.000001000.00000 169 D89 0.01876 -0.01031 0.000001000.00000 170 D90 -0.00557 0.00882 0.000001000.00000 171 D91 -0.00280 0.00324 0.000001000.00000 172 D92 0.01536 0.00393 0.000001000.00000 173 D93 -0.02087 0.00941 0.000001000.00000 174 D94 -0.01810 0.00382 0.000001000.00000 175 D95 0.00005 0.00452 0.000001000.00000 176 D96 0.04941 -0.04498 0.000001000.00000 177 D97 0.06314 -0.01950 0.000001000.00000 178 D98 0.04540 -0.02674 0.000001000.00000 RFO step: Lambda0=6.452561055D-10 Lambda=-1.19018925D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094454 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63729 -0.00002 0.00000 -0.00004 -0.00004 2.63725 R2 2.63703 0.00001 0.00000 0.00000 0.00000 2.63703 R3 2.00938 0.00000 0.00000 -0.00001 -0.00001 2.00937 R4 2.59486 -0.00001 0.00000 -0.00009 -0.00009 2.59477 R5 2.79974 -0.00003 0.00000 -0.00014 -0.00014 2.79960 R6 4.27096 0.00003 0.00000 0.00001 0.00001 4.27097 R7 2.00936 -0.00001 0.00000 -0.00003 -0.00003 2.00934 R8 2.79936 0.00000 0.00000 -0.00001 -0.00001 2.79935 R9 4.27353 -0.00002 0.00000 -0.00024 -0.00024 4.27329 R10 2.25098 0.00001 0.00000 0.00001 0.00001 2.25099 R11 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R12 5.08252 -0.00002 0.00000 -0.00371 -0.00371 5.07881 R13 5.07697 0.00000 0.00000 0.00289 0.00289 5.07986 R14 2.58891 0.00001 0.00000 0.00005 0.00005 2.58896 R15 2.02952 0.00000 0.00000 -0.00001 -0.00001 2.02952 R16 2.87011 0.00001 0.00000 -0.00002 -0.00002 2.87008 R17 2.64106 0.00001 0.00000 0.00002 0.00003 2.64108 R18 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R19 2.58898 0.00001 0.00000 0.00010 0.00010 2.58908 R20 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R21 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R22 2.87019 -0.00001 0.00000 0.00003 0.00003 2.87021 R23 2.03899 0.00000 0.00000 0.00003 0.00003 2.03901 R24 2.04995 0.00000 0.00000 -0.00001 -0.00001 2.04994 R25 2.94577 0.00000 0.00000 -0.00003 -0.00003 2.94574 R26 2.03897 0.00000 0.00000 -0.00002 -0.00002 2.03895 R27 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 A1 1.92323 0.00002 0.00000 0.00009 0.00009 1.92332 A2 2.20942 0.00000 0.00000 0.00005 0.00005 2.20947 A3 2.08965 -0.00001 0.00000 -0.00008 -0.00008 2.08956 A4 1.57917 0.00000 0.00000 0.00039 0.00039 1.57957 A5 1.88489 0.00001 0.00000 0.00011 0.00011 1.88500 A6 1.87493 0.00000 0.00000 -0.00018 -0.00018 1.87475 A7 1.68168 -0.00001 0.00000 -0.00047 -0.00047 1.68121 A8 2.20960 0.00000 0.00000 0.00002 0.00002 2.20962 A9 1.88520 0.00000 0.00000 -0.00002 -0.00002 1.88518 A10 1.87420 0.00001 0.00000 0.00023 0.00023 1.87443 A11 2.08979 0.00000 0.00000 -0.00005 -0.00005 2.08973 A12 1.57935 0.00000 0.00000 -0.00035 -0.00035 1.57901 A13 1.68081 0.00000 0.00000 0.00029 0.00029 1.68110 A14 1.86173 -0.00002 0.00000 -0.00007 -0.00007 1.86166 A15 2.13307 0.00001 0.00000 0.00005 0.00005 2.13312 A16 2.28821 0.00000 0.00000 0.00002 0.00002 2.28823 A17 1.86181 -0.00001 0.00000 -0.00012 -0.00012 1.86169 A18 2.13313 0.00001 0.00000 0.00009 0.00009 2.13323 A19 2.28807 0.00000 0.00000 0.00002 0.00002 2.28809 A20 1.12501 -0.00001 0.00000 0.00115 0.00115 1.12615 A21 1.12600 0.00000 0.00000 -0.00126 -0.00126 1.12474 A22 1.64347 0.00001 0.00000 0.00027 0.00027 1.64374 A23 1.71383 0.00000 0.00000 0.00006 0.00006 1.71389 A24 1.72122 0.00000 0.00000 -0.00015 -0.00015 1.72107 A25 2.09550 0.00000 0.00000 -0.00001 -0.00001 2.09549 A26 2.08752 0.00000 0.00000 -0.00009 -0.00009 2.08744 A27 2.02434 0.00000 0.00000 0.00002 0.00002 2.02436 A28 2.07682 0.00000 0.00000 -0.00002 -0.00002 2.07680 A29 2.09580 0.00000 0.00000 0.00004 0.00004 2.09584 A30 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A31 2.07676 0.00000 0.00000 0.00000 0.00000 2.07676 A32 2.08350 0.00000 0.00000 0.00001 0.00001 2.08350 A33 2.09585 0.00000 0.00000 -0.00002 -0.00002 2.09583 A34 1.64425 0.00000 0.00000 -0.00021 -0.00021 1.64405 A35 1.71376 0.00001 0.00000 -0.00002 -0.00002 1.71374 A36 1.72125 -0.00001 0.00000 0.00007 0.00007 1.72133 A37 2.09542 0.00000 0.00000 0.00003 0.00003 2.09544 A38 2.08740 0.00000 0.00000 0.00005 0.00005 2.08745 A39 2.02424 0.00000 0.00000 -0.00001 -0.00001 2.02423 A40 1.94468 -0.00001 0.00000 -0.00015 -0.00015 1.94453 A41 1.84968 0.00000 0.00000 0.00001 0.00001 1.84968 A42 1.96508 0.00000 0.00000 -0.00002 -0.00002 1.96506 A43 1.85447 0.00000 0.00000 0.00002 0.00002 1.85449 A44 1.94895 0.00001 0.00000 0.00010 0.00010 1.94905 A45 1.89401 0.00000 0.00000 0.00004 0.00004 1.89405 A46 2.15945 0.00001 0.00000 0.00062 0.00062 2.16007 A47 1.96500 0.00000 0.00000 0.00005 0.00005 1.96504 A48 1.94429 0.00000 0.00000 0.00006 0.00006 1.94435 A49 1.84987 0.00000 0.00000 -0.00004 -0.00004 1.84983 A50 1.94912 0.00000 0.00000 -0.00009 -0.00009 1.94903 A51 1.89410 0.00000 0.00000 0.00001 0.00001 1.89411 A52 1.85452 0.00000 0.00000 0.00002 0.00002 1.85454 A53 2.16090 -0.00001 0.00000 -0.00051 -0.00051 2.16038 D1 -0.11720 0.00000 0.00000 0.00013 0.00013 -0.11707 D2 3.04247 -0.00001 0.00000 0.00003 0.00003 3.04250 D3 0.11726 0.00000 0.00000 0.00020 0.00020 0.11746 D4 -3.04237 0.00000 0.00000 0.00018 0.00018 -3.04219 D5 -0.00133 0.00000 0.00000 0.00085 0.00085 -0.00048 D6 2.66943 0.00000 0.00000 0.00071 0.00071 2.67014 D7 -1.81829 0.00000 0.00000 0.00112 0.00112 -1.81717 D8 -2.67067 0.00000 0.00000 0.00070 0.00070 -2.66997 D9 0.00009 -0.00001 0.00000 0.00056 0.00056 0.00065 D10 1.79556 0.00000 0.00000 0.00097 0.00097 1.79653 D11 1.81590 0.00000 0.00000 0.00126 0.00126 1.81716 D12 -1.79652 0.00000 0.00000 0.00111 0.00111 -1.79541 D13 -0.00105 0.00000 0.00000 0.00152 0.00152 0.00047 D14 -2.77800 0.00000 0.00000 -0.00065 -0.00065 -2.77865 D15 0.38384 0.00000 0.00000 -0.00063 -0.00063 0.38321 D16 -0.07051 0.00001 0.00000 -0.00048 -0.00048 -0.07099 D17 3.09133 0.00000 0.00000 -0.00046 -0.00046 3.09088 D18 1.86104 0.00000 0.00000 -0.00082 -0.00083 1.86022 D19 -1.26030 0.00000 0.00000 -0.00080 -0.00080 -1.26110 D20 1.24042 0.00000 0.00000 -0.00118 -0.00118 1.23924 D21 -0.87490 0.00000 0.00000 -0.00116 -0.00116 -0.87606 D22 -2.93437 0.00000 0.00000 -0.00116 -0.00116 -2.93553 D23 -1.00861 0.00000 0.00000 -0.00135 -0.00135 -1.00996 D24 -3.12393 0.00000 0.00000 -0.00133 -0.00133 -3.12526 D25 1.09979 0.00000 0.00000 -0.00133 -0.00133 1.09846 D26 -2.94849 -0.00001 0.00000 -0.00125 -0.00125 -2.94974 D27 1.21938 -0.00001 0.00000 -0.00123 -0.00123 1.21815 D28 -0.84009 -0.00001 0.00000 -0.00123 -0.00123 -0.84132 D29 0.07035 0.00000 0.00000 -0.00044 -0.00044 0.06991 D30 -3.09155 0.00001 0.00000 -0.00033 -0.00033 -3.09188 D31 2.77915 0.00000 0.00000 -0.00055 -0.00055 2.77860 D32 -0.38274 0.00001 0.00000 -0.00044 -0.00044 -0.38318 D33 -1.86016 -0.00001 0.00000 -0.00079 -0.00079 -1.86095 D34 1.26114 0.00000 0.00000 -0.00068 -0.00068 1.26045 D35 1.01051 0.00000 0.00000 -0.00137 -0.00137 1.00914 D36 3.12576 0.00000 0.00000 -0.00132 -0.00132 3.12444 D37 -1.09785 0.00000 0.00000 -0.00131 -0.00131 -1.09916 D38 -1.23859 0.00000 0.00000 -0.00131 -0.00131 -1.23990 D39 0.87666 0.00000 0.00000 -0.00125 -0.00125 0.87540 D40 2.93624 0.00000 0.00000 -0.00125 -0.00125 2.93499 D41 2.95022 0.00000 0.00000 -0.00123 -0.00123 2.94899 D42 -1.21772 0.00000 0.00000 -0.00117 -0.00117 -1.21889 D43 0.84186 0.00000 0.00000 -0.00117 -0.00117 0.84070 D44 1.42867 0.00001 0.00000 0.00115 0.00115 1.42982 D45 -1.68994 0.00000 0.00000 0.00103 0.00103 -1.68891 D46 -1.43034 0.00001 0.00000 0.00135 0.00135 -1.42898 D47 1.68833 0.00001 0.00000 0.00132 0.00132 1.68965 D48 0.93054 0.00000 0.00000 -0.00195 -0.00195 0.92859 D49 -0.92880 -0.00001 0.00000 -0.00206 -0.00206 -0.93086 D50 -1.17722 0.00000 0.00000 0.00014 0.00014 -1.17708 D51 1.71504 0.00000 0.00000 0.00022 0.00022 1.71526 D52 -2.95681 0.00000 0.00000 -0.00010 -0.00010 -2.95691 D53 -0.06455 0.00000 0.00000 -0.00001 -0.00001 -0.06457 D54 0.60943 0.00000 0.00000 0.00010 0.00010 0.60954 D55 -2.78149 0.00000 0.00000 0.00019 0.00019 -2.78130 D56 -1.03605 0.00000 0.00000 -0.00053 -0.00053 -1.03658 D57 -3.04590 0.00000 0.00000 -0.00048 -0.00048 -3.04638 D58 1.16928 0.00000 0.00000 -0.00053 -0.00053 1.16875 D59 -2.77828 -0.00001 0.00000 -0.00073 -0.00073 -2.77901 D60 1.49505 0.00000 0.00000 -0.00069 -0.00069 1.49437 D61 -0.57295 0.00000 0.00000 -0.00073 -0.00073 -0.57368 D62 0.77121 0.00000 0.00000 -0.00053 -0.00053 0.77068 D63 -1.23864 0.00000 0.00000 -0.00049 -0.00049 -1.23912 D64 2.97655 0.00000 0.00000 -0.00053 -0.00053 2.97601 D65 0.00009 0.00000 0.00000 0.00024 0.00024 0.00033 D66 2.89409 0.00000 0.00000 0.00019 0.00019 2.89428 D67 -2.89395 0.00000 0.00000 0.00015 0.00015 -2.89380 D68 0.00004 0.00000 0.00000 0.00010 0.00010 0.00015 D69 1.17733 -0.00001 0.00000 0.00004 0.00004 1.17738 D70 2.95730 0.00000 0.00000 -0.00010 -0.00010 2.95720 D71 -0.60980 0.00000 0.00000 0.00007 0.00007 -0.60973 D72 -1.71487 -0.00001 0.00000 0.00009 0.00009 -1.71479 D73 0.06509 0.00000 0.00000 -0.00006 -0.00006 0.06503 D74 2.78118 0.00000 0.00000 0.00011 0.00011 2.78129 D75 -1.16946 0.00000 0.00000 -0.00050 -0.00050 -1.16996 D76 1.03572 0.00000 0.00000 -0.00054 -0.00054 1.03519 D77 3.04554 0.00000 0.00000 -0.00051 -0.00051 3.04503 D78 0.57368 0.00000 0.00000 -0.00069 -0.00069 0.57299 D79 2.77886 0.00000 0.00000 -0.00072 -0.00073 2.77813 D80 -1.49451 0.00000 0.00000 -0.00070 -0.00070 -1.49521 D81 -2.97663 0.00000 0.00000 -0.00051 -0.00051 -2.97714 D82 -0.77145 0.00000 0.00000 -0.00055 -0.00055 -0.77200 D83 1.23837 0.00000 0.00000 -0.00052 -0.00052 1.23785 D84 0.39488 0.00000 0.00000 0.00168 0.00168 0.39656 D85 2.40177 0.00000 0.00000 0.00163 0.00163 2.40339 D86 -1.81928 0.00000 0.00000 0.00174 0.00175 -1.81754 D87 -0.00043 0.00000 0.00000 0.00094 0.00094 0.00050 D88 -2.20301 0.00000 0.00000 0.00089 0.00089 -2.20212 D89 2.04164 0.00000 0.00000 0.00092 0.00092 2.04256 D90 2.20260 0.00000 0.00000 0.00080 0.00080 2.20341 D91 0.00002 -0.00001 0.00000 0.00076 0.00076 0.00078 D92 -2.03852 0.00000 0.00000 0.00079 0.00079 -2.03773 D93 -2.04226 0.00000 0.00000 0.00091 0.00091 -2.04135 D94 2.03834 0.00000 0.00000 0.00087 0.00087 2.03921 D95 -0.00019 0.00000 0.00000 0.00090 0.00090 0.00071 D96 -0.39583 0.00000 0.00000 0.00181 0.00181 -0.39402 D97 1.81804 0.00000 0.00000 0.00185 0.00185 1.81989 D98 -2.40278 0.00000 0.00000 0.00182 0.00182 -2.40096 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004638 0.001800 NO RMS Displacement 0.000945 0.001200 YES Predicted change in Energy=-5.905746D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.921052 0.047159 0.426142 2 6 0 0.301196 0.711288 -1.078174 3 1 0 -0.036696 1.348092 -1.859805 4 6 0 0.340594 -0.661072 -1.099747 5 1 0 0.038737 -1.291467 -1.901045 6 6 0 1.416729 -1.102920 -0.182624 7 6 0 1.351806 1.184929 -0.147217 8 8 0 1.830180 -2.190324 0.073300 9 8 0 1.703247 2.285655 0.142209 10 6 0 -1.382434 -1.406819 0.160664 11 6 0 -2.335528 -0.757620 -0.578999 12 6 0 -2.374906 0.639251 -0.556909 13 6 0 -1.458922 1.317410 0.203489 14 1 0 -1.224183 -2.460777 0.028189 15 1 0 -2.884388 -1.287853 -1.333492 16 1 0 -2.953537 1.161304 -1.294676 17 1 0 -1.360626 2.382307 0.104660 18 6 0 -0.950877 -0.832064 1.498615 19 1 0 0.015690 -1.208502 1.795738 20 1 0 -1.660443 -1.207989 2.227962 21 6 0 -0.994225 0.725963 1.523018 22 1 0 -0.049606 1.146050 1.831862 23 1 0 -1.722414 1.038915 2.263638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308239 0.000000 3 H 3.278835 1.063315 0.000000 4 C 2.308198 1.373094 2.181003 0.000000 5 H 3.278846 2.181062 2.640960 1.063295 0.000000 6 C 1.395571 2.310362 3.306485 1.481354 2.210743 7 C 1.395458 1.481485 2.210773 2.310320 3.306448 8 O 2.266955 3.476066 4.443255 2.435882 2.813406 9 O 2.266919 2.435921 2.813269 3.475985 4.443116 10 C 3.619053 2.975854 3.671899 2.261327 2.506726 11 C 4.447072 3.059278 3.370329 2.728027 2.769465 12 C 4.446596 2.727348 2.768974 3.059322 3.370467 13 C 3.617643 2.260103 2.506163 2.975075 3.671279 14 H 4.042352 3.689555 4.413857 2.638126 2.585382 15 H 5.288745 3.769575 3.915937 3.293631 2.977716 16 H 5.288115 3.292822 2.976948 3.769662 3.916309 17 H 4.040505 2.636865 2.584862 3.688753 4.413354 18 C 3.189233 3.254146 4.107042 2.906652 3.570445 19 H 2.661368 3.467921 4.461156 2.964638 3.697786 20 H 4.201078 4.296765 5.087234 3.921342 4.465746 21 C 3.187907 2.905948 3.570350 3.253384 4.106245 22 H 2.658402 2.963172 3.697214 3.465873 4.459136 23 H 4.199383 3.920466 4.465425 4.296315 5.086937 6 7 8 9 10 6 C 0.000000 7 C 2.289044 0.000000 8 O 1.191171 3.416109 0.000000 9 O 3.416145 1.191166 4.478308 0.000000 10 C 2.836461 3.779949 3.307930 4.812081 0.000000 11 C 3.788902 4.190031 4.453230 5.108166 1.370018 12 C 4.189480 3.788666 5.107486 4.453172 2.384600 13 C 3.778419 2.835619 4.810337 3.307653 2.725639 14 H 2.977017 4.467399 3.066645 5.577765 1.073974 15 H 4.456266 5.046507 5.002067 5.999504 2.121915 16 H 5.046047 4.455693 5.999060 5.001444 3.343895 17 H 4.465763 2.975642 5.575947 3.065627 3.789603 18 C 2.916417 3.475539 3.407444 4.313280 1.518782 19 H 2.426514 3.359880 2.687591 4.217954 2.160450 20 H 3.910365 4.521192 4.218057 5.279235 2.095363 21 C 3.473719 2.916195 4.310879 3.408171 2.560366 22 H 3.356509 2.425328 4.213969 2.688144 3.329636 23 H 4.519499 3.909523 5.276978 4.217817 3.243409 11 12 13 14 15 11 C 0.000000 12 C 1.397601 0.000000 13 C 2.384633 1.370084 0.000000 14 H 2.122383 3.358077 3.789529 0.000000 15 H 1.073151 2.139248 3.343899 2.446673 0.000000 16 H 2.139252 1.073151 2.121967 4.226122 2.450440 17 H 3.358119 2.122423 1.073981 4.845609 4.226134 18 C 2.497856 2.901346 2.560410 2.211234 3.459341 19 H 3.372076 3.829371 3.330160 2.495937 4.267180 20 H 2.921918 3.417347 3.242952 2.568813 3.766746 21 C 2.901481 2.497978 1.518851 3.527422 3.973389 22 H 3.829053 3.371956 2.160355 4.200246 4.896870 23 H 3.418192 2.922493 2.095519 4.182500 4.438849 16 17 18 19 20 16 H 0.000000 17 H 2.446703 0.000000 18 C 3.973240 3.527491 0.000000 19 H 4.897239 4.200941 1.078999 0.000000 20 H 4.437862 4.181929 1.084781 1.730965 0.000000 21 C 3.459455 2.211214 1.558821 2.199195 2.163553 22 H 4.267117 2.496063 2.199154 2.355735 2.879791 23 H 3.767259 2.568420 2.163583 2.879379 2.248041 21 22 23 21 C 0.000000 22 H 1.078964 0.000000 23 H 1.084766 1.730953 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.967208 0.001277 0.392607 2 6 0 -0.386293 -0.686838 -1.142051 3 1 0 -0.076947 -1.321246 -1.937331 4 6 0 -0.385627 0.686255 -1.142705 5 1 0 -0.075319 1.319713 -1.938341 6 6 0 -1.436890 1.145292 -0.205399 7 6 0 -1.438764 -1.143751 -0.204856 8 8 0 -1.815025 2.240272 0.071944 9 8 0 -1.818778 -2.238035 0.072646 10 6 0 1.374023 1.362104 0.106478 11 6 0 2.298414 0.696715 -0.654909 12 6 0 2.297014 -0.700884 -0.654102 13 6 0 1.370983 -1.363533 0.107800 14 1 0 1.245173 2.422128 -0.008268 15 1 0 2.853236 1.222142 -1.408402 16 1 0 2.850890 -1.228296 -1.406904 17 1 0 1.240235 -2.423478 -0.005588 18 6 0 0.942356 0.779864 1.441153 19 1 0 -0.008987 1.179777 1.756201 20 1 0 1.671627 1.123761 2.166859 21 6 0 0.940219 -0.778956 1.441825 22 1 0 -0.012439 -1.175955 1.756464 23 1 0 1.668009 -1.124277 2.168318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022433 0.9009493 0.6866200 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2968524667 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000467 0.000016 0.000521 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591195 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000026127 -0.000016586 0.000020531 2 6 0.000031446 0.000025088 -0.000025174 3 1 0.000000815 -0.000004234 -0.000005343 4 6 -0.000039794 -0.000048640 0.000004799 5 1 -0.000007523 -0.000002120 -0.000008027 6 6 0.000013948 0.000020302 0.000007070 7 6 -0.000027436 0.000001686 0.000000556 8 8 0.000003910 0.000008701 0.000001732 9 8 0.000006148 -0.000003770 0.000001276 10 6 0.000014936 0.000015425 -0.000024490 11 6 0.000005006 0.000003606 -0.000002930 12 6 0.000015861 0.000008906 0.000015779 13 6 -0.000033604 -0.000014188 0.000000242 14 1 -0.000002823 -0.000000973 0.000001732 15 1 -0.000000832 0.000000378 0.000002835 16 1 -0.000000225 0.000000868 0.000003440 17 1 -0.000004418 -0.000000299 -0.000000339 18 6 -0.000003040 -0.000001849 0.000021079 19 1 -0.000003269 -0.000000139 -0.000020251 20 1 0.000004658 0.000001366 0.000005234 21 6 0.000001463 0.000012736 -0.000017304 22 1 0.000000676 -0.000004707 0.000017673 23 1 -0.000002029 -0.000001557 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048640 RMS 0.000014316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023463 RMS 0.000005465 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 30 31 32 34 35 39 40 41 45 46 48 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06490 0.00052 0.00293 0.00665 0.00711 Eigenvalues --- 0.01340 0.01715 0.01812 0.01871 0.02117 Eigenvalues --- 0.02327 0.02912 0.02988 0.03199 0.03382 Eigenvalues --- 0.03557 0.03815 0.04588 0.04770 0.05125 Eigenvalues --- 0.05255 0.06276 0.06643 0.06894 0.07113 Eigenvalues --- 0.07174 0.07586 0.07947 0.08976 0.09429 Eigenvalues --- 0.10771 0.10912 0.11742 0.14477 0.15413 Eigenvalues --- 0.16042 0.18508 0.18822 0.19265 0.19697 Eigenvalues --- 0.23659 0.23896 0.26106 0.27741 0.29452 Eigenvalues --- 0.32195 0.32817 0.34245 0.35828 0.35835 Eigenvalues --- 0.35889 0.35905 0.36010 0.36043 0.37052 Eigenvalues --- 0.37083 0.42323 0.43183 0.44854 0.55261 Eigenvalues --- 0.56341 1.01275 1.023911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D71 D74 1 0.54857 0.51367 0.19041 0.16188 0.16062 D55 D6 D78 D80 D61 1 -0.13799 0.13570 -0.12914 -0.12548 0.12285 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05147 0.01220 0.00000 -0.06490 2 R2 0.05212 0.00653 0.00000 0.00052 3 R3 0.00383 -0.00425 0.00000 0.00293 4 R4 0.02743 -0.10362 0.00001 0.00665 5 R5 0.00573 -0.00503 -0.00001 0.00711 6 R6 -0.35108 0.51367 0.00000 0.01340 7 R7 0.00384 -0.00589 0.00000 0.01715 8 R8 0.00494 -0.00278 0.00000 0.01812 9 R9 -0.38992 0.54857 0.00000 0.01871 10 R10 0.00515 -0.00171 0.00000 0.02117 11 R11 0.00574 -0.00293 0.00000 0.02327 12 R12 0.29360 0.05241 0.00000 0.02912 13 R13 0.25810 0.03414 0.00000 0.02988 14 R14 0.04731 -0.08359 0.00001 0.03199 15 R15 0.00127 -0.00129 0.00000 0.03382 16 R16 0.00592 -0.00196 0.00000 0.03557 17 R17 -0.23170 0.19041 -0.00001 0.03815 18 R18 -0.00041 0.00272 -0.00001 0.04588 19 R19 0.04960 -0.09338 0.00000 0.04770 20 R20 -0.00041 0.00412 0.00000 0.05125 21 R21 0.00126 -0.00280 0.00000 0.05255 22 R22 0.00977 0.00624 -0.00002 0.06276 23 R23 -0.00097 -0.00086 -0.00001 0.06643 24 R24 -0.00074 0.00241 0.00000 0.06894 25 R25 -0.17186 0.03287 0.00000 0.07113 26 R26 -0.00385 0.00138 0.00001 0.07174 27 R27 -0.00073 0.00341 0.00000 0.07586 28 A1 0.03647 -0.02718 0.00001 0.07947 29 A2 0.02681 0.04180 -0.00002 0.08976 30 A3 -0.10454 0.00095 0.00002 0.09429 31 A4 0.00098 -0.09204 0.00000 0.10771 32 A5 0.01998 0.01943 0.00001 0.10912 33 A6 0.04017 -0.00930 -0.00001 0.11742 34 A7 0.07548 -0.02727 0.00002 0.14477 35 A8 0.02238 0.04226 0.00001 0.15413 36 A9 0.02106 0.01076 0.00000 0.16042 37 A10 0.00926 -0.00382 0.00000 0.18508 38 A11 -0.09953 0.00081 -0.00001 0.18822 39 A12 0.02047 -0.07921 0.00000 0.19265 40 A13 0.08368 -0.02922 0.00003 0.19697 41 A14 -0.04815 0.00249 0.00000 0.23659 42 A15 0.04715 -0.01500 -0.00003 0.23896 43 A16 -0.00029 0.01243 0.00001 0.26106 44 A17 -0.04815 -0.00015 0.00001 0.27741 45 A18 0.04702 -0.00864 0.00001 0.29452 46 A19 -0.00019 0.00864 0.00002 0.32195 47 A20 -0.07788 0.03866 0.00000 0.32817 48 A21 -0.05566 0.03535 0.00000 0.34245 49 A22 0.02845 -0.04728 0.00000 0.35828 50 A23 0.02795 -0.00385 0.00000 0.35835 51 A24 0.02781 -0.07320 -0.00001 0.35889 52 A25 0.04948 0.00772 0.00001 0.35905 53 A26 -0.11812 0.03546 0.00000 0.36010 54 A27 0.03346 0.00810 0.00000 0.36043 55 A28 0.04121 0.00910 0.00000 0.37052 56 A29 -0.01460 0.00074 0.00000 0.37083 57 A30 -0.02218 -0.01448 -0.00001 0.42323 58 A31 0.04356 0.01564 -0.00001 0.43183 59 A32 -0.02289 -0.01437 -0.00001 0.44854 60 A33 -0.01623 -0.00054 0.00001 0.55261 61 A34 0.01239 -0.05028 0.00001 0.56341 62 A35 0.05954 -0.02211 0.00000 1.01275 63 A36 0.01471 -0.06719 -0.00001 1.02391 64 A37 0.05004 0.00764 0.000001000.00000 65 A38 -0.12137 0.03850 0.000001000.00000 66 A39 0.03527 0.01146 0.000001000.00000 67 A40 0.00229 -0.00126 0.000001000.00000 68 A41 -0.00158 -0.02162 0.000001000.00000 69 A42 0.03307 0.02261 0.000001000.00000 70 A43 0.00566 0.00270 0.000001000.00000 71 A44 -0.04071 -0.00225 0.000001000.00000 72 A45 0.00195 -0.00252 0.000001000.00000 73 A46 -0.07102 0.06372 0.000001000.00000 74 A47 0.03224 0.02499 0.000001000.00000 75 A48 0.00274 -0.01173 0.000001000.00000 76 A49 0.00070 -0.01174 0.000001000.00000 77 A50 -0.03985 0.00165 0.000001000.00000 78 A51 0.00169 -0.00829 0.000001000.00000 79 A52 0.00310 0.00305 0.000001000.00000 80 A53 -0.07849 0.07062 0.000001000.00000 81 D1 -0.13877 0.04047 0.000001000.00000 82 D2 -0.07227 0.04443 0.000001000.00000 83 D3 0.14015 -0.04159 0.000001000.00000 84 D4 0.07218 -0.04941 0.000001000.00000 85 D5 -0.00275 0.01727 0.000001000.00000 86 D6 -0.15563 0.13570 0.000001000.00000 87 D7 -0.04952 0.10558 0.000001000.00000 88 D8 0.15520 -0.11985 0.000001000.00000 89 D9 0.00232 -0.00142 0.000001000.00000 90 D10 0.10843 -0.03155 0.000001000.00000 91 D11 0.04618 -0.09314 0.000001000.00000 92 D12 -0.10669 0.02529 0.000001000.00000 93 D13 -0.00059 -0.00484 0.000001000.00000 94 D14 0.02241 -0.11459 0.000001000.00000 95 D15 0.09811 -0.10554 0.000001000.00000 96 D16 -0.08405 0.02398 0.000001000.00000 97 D17 -0.00835 0.03303 0.000001000.00000 98 D18 -0.00654 0.00802 0.000001000.00000 99 D19 0.06916 0.01707 0.000001000.00000 100 D20 0.10400 -0.00259 0.000001000.00000 101 D21 0.03978 0.00409 0.000001000.00000 102 D22 -0.01528 0.01403 0.000001000.00000 103 D23 0.06402 -0.00758 0.000001000.00000 104 D24 -0.00021 -0.00090 0.000001000.00000 105 D25 -0.05527 0.00904 0.000001000.00000 106 D26 0.00426 -0.01590 0.000001000.00000 107 D27 -0.05996 -0.00922 0.000001000.00000 108 D28 -0.11502 0.00072 0.000001000.00000 109 D29 0.08027 -0.02172 0.000001000.00000 110 D30 0.00621 -0.02658 0.000001000.00000 111 D31 -0.02453 0.10005 0.000001000.00000 112 D32 -0.09859 0.09520 0.000001000.00000 113 D33 0.03265 -0.00882 0.000001000.00000 114 D34 -0.04142 -0.01368 0.000001000.00000 115 D35 -0.05904 0.00990 0.000001000.00000 116 D36 0.00255 0.00710 0.000001000.00000 117 D37 0.05108 -0.00327 0.000001000.00000 118 D38 -0.09403 -0.00235 0.000001000.00000 119 D39 -0.03244 -0.00516 0.000001000.00000 120 D40 0.01608 -0.01552 0.000001000.00000 121 D41 -0.00248 0.00949 0.000001000.00000 122 D42 0.05911 0.00668 0.000001000.00000 123 D43 0.10763 -0.00369 0.000001000.00000 124 D44 -0.03036 0.00517 0.000001000.00000 125 D45 0.05452 0.01044 0.000001000.00000 126 D46 0.01820 -0.00157 0.000001000.00000 127 D47 -0.06854 -0.01169 0.000001000.00000 128 D48 0.07034 0.01968 0.000001000.00000 129 D49 -0.05329 -0.03099 0.000001000.00000 130 D50 0.04179 -0.00830 0.000001000.00000 131 D51 0.05872 -0.03136 0.000001000.00000 132 D52 -0.01802 0.02339 0.000001000.00000 133 D53 -0.00108 0.00033 0.000001000.00000 134 D54 0.06770 -0.11493 0.000001000.00000 135 D55 0.08464 -0.13799 0.000001000.00000 136 D56 -0.00860 0.01810 0.000001000.00000 137 D57 -0.01555 0.02781 0.000001000.00000 138 D58 -0.03517 0.03200 0.000001000.00000 139 D59 -0.02908 0.10895 0.000001000.00000 140 D60 -0.03603 0.11866 0.000001000.00000 141 D61 -0.05565 0.12285 0.000001000.00000 142 D62 0.04752 -0.02347 0.000001000.00000 143 D63 0.04057 -0.01376 0.000001000.00000 144 D64 0.02095 -0.00957 0.000001000.00000 145 D65 0.00095 -0.03215 0.000001000.00000 146 D66 0.01858 -0.02893 0.000001000.00000 147 D67 -0.01688 -0.01143 0.000001000.00000 148 D68 0.00075 -0.00821 0.000001000.00000 149 D69 -0.06873 0.06109 0.000001000.00000 150 D70 0.01848 0.00615 0.000001000.00000 151 D71 -0.06904 0.16188 0.000001000.00000 152 D72 -0.08561 0.05982 0.000001000.00000 153 D73 0.00160 0.00488 0.000001000.00000 154 D74 -0.08591 0.16062 0.000001000.00000 155 D75 0.06520 -0.03915 0.000001000.00000 156 D76 0.03948 -0.02657 0.000001000.00000 157 D77 0.04492 -0.03549 0.000001000.00000 158 D78 0.05799 -0.12914 0.000001000.00000 159 D79 0.03227 -0.11656 0.000001000.00000 160 D80 0.03771 -0.12548 0.000001000.00000 161 D81 -0.02055 0.01918 0.000001000.00000 162 D82 -0.04627 0.03177 0.000001000.00000 163 D83 -0.04083 0.02285 0.000001000.00000 164 D84 -0.08399 0.06153 0.000001000.00000 165 D85 -0.08149 0.03678 0.000001000.00000 166 D86 -0.09783 0.03415 0.000001000.00000 167 D87 -0.00221 -0.00544 0.000001000.00000 168 D88 0.00055 -0.01091 0.000001000.00000 169 D89 0.01868 -0.01050 0.000001000.00000 170 D90 -0.00560 0.00907 0.000001000.00000 171 D91 -0.00285 0.00360 0.000001000.00000 172 D92 0.01529 0.00401 0.000001000.00000 173 D93 -0.02095 0.00952 0.000001000.00000 174 D94 -0.01819 0.00405 0.000001000.00000 175 D95 -0.00005 0.00446 0.000001000.00000 176 D96 0.04912 -0.04501 0.000001000.00000 177 D97 0.06289 -0.01965 0.000001000.00000 178 D98 0.04514 -0.02689 0.000001000.00000 RFO step: Lambda0=6.551509335D-12 Lambda=-4.83993367D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008784 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00000 0.00000 -0.00004 -0.00004 2.63721 R2 2.63703 0.00002 0.00000 0.00006 0.00006 2.63710 R3 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R4 2.59477 0.00002 0.00000 0.00008 0.00008 2.59485 R5 2.79960 0.00000 0.00000 0.00001 0.00001 2.79961 R6 4.27097 0.00002 0.00000 0.00051 0.00051 4.27149 R7 2.00934 0.00001 0.00000 0.00003 0.00003 2.00937 R8 2.79935 0.00002 0.00000 0.00009 0.00009 2.79945 R9 4.27329 -0.00002 0.00000 -0.00049 -0.00049 4.27280 R10 2.25099 -0.00001 0.00000 -0.00001 -0.00001 2.25098 R11 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R12 5.07881 0.00000 0.00000 -0.00037 -0.00037 5.07844 R13 5.07986 0.00000 0.00000 0.00043 0.00043 5.08029 R14 2.58896 0.00000 0.00000 0.00000 0.00000 2.58896 R15 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R16 2.87008 0.00001 0.00000 0.00002 0.00002 2.87010 R17 2.64108 0.00000 0.00000 -0.00002 -0.00002 2.64107 R18 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R19 2.58908 -0.00002 0.00000 -0.00009 -0.00009 2.58899 R20 2.02796 0.00000 0.00000 -0.00001 -0.00001 2.02796 R21 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R22 2.87021 0.00000 0.00000 -0.00001 -0.00001 2.87021 R23 2.03901 -0.00001 0.00000 -0.00001 -0.00001 2.03900 R24 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R25 2.94574 0.00000 0.00000 0.00001 0.00001 2.94575 R26 2.03895 0.00000 0.00000 0.00000 0.00000 2.03894 R27 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 A1 1.92332 -0.00001 0.00000 -0.00006 -0.00006 1.92326 A2 2.20947 0.00000 0.00000 0.00000 0.00000 2.20948 A3 2.08956 0.00001 0.00000 0.00009 0.00009 2.08965 A4 1.57957 0.00000 0.00000 -0.00007 -0.00007 1.57950 A5 1.88500 0.00000 0.00000 0.00002 0.00002 1.88502 A6 1.87475 -0.00001 0.00000 -0.00014 -0.00014 1.87461 A7 1.68121 0.00000 0.00000 -0.00002 -0.00002 1.68119 A8 2.20962 0.00000 0.00000 -0.00002 -0.00002 2.20959 A9 1.88518 -0.00001 0.00000 -0.00009 -0.00009 1.88509 A10 1.87443 0.00000 0.00000 0.00011 0.00011 1.87453 A11 2.08973 0.00001 0.00000 0.00003 0.00003 2.08976 A12 1.57901 0.00000 0.00000 0.00006 0.00006 1.57907 A13 1.68110 0.00001 0.00000 0.00003 0.00003 1.68113 A14 1.86166 0.00001 0.00000 0.00009 0.00009 1.86175 A15 2.13312 -0.00001 0.00000 -0.00004 -0.00004 2.13308 A16 2.28823 0.00000 0.00000 -0.00006 -0.00006 2.28817 A17 1.86169 0.00001 0.00000 0.00004 0.00004 1.86173 A18 2.13323 -0.00001 0.00000 -0.00008 -0.00008 2.13315 A19 2.28809 0.00000 0.00000 0.00004 0.00004 2.28813 A20 1.12615 0.00000 0.00000 0.00005 0.00005 1.12620 A21 1.12474 0.00000 0.00000 -0.00001 -0.00001 1.12473 A22 1.64374 0.00000 0.00000 0.00007 0.00007 1.64381 A23 1.71389 0.00000 0.00000 -0.00004 -0.00004 1.71385 A24 1.72107 0.00000 0.00000 0.00009 0.00009 1.72116 A25 2.09549 0.00000 0.00000 -0.00002 -0.00002 2.09547 A26 2.08744 0.00000 0.00000 -0.00002 -0.00002 2.08742 A27 2.02436 0.00000 0.00000 -0.00002 -0.00002 2.02434 A28 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A29 2.09584 0.00000 0.00000 -0.00001 -0.00001 2.09583 A30 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A31 2.07676 0.00000 0.00000 0.00000 0.00000 2.07677 A32 2.08350 0.00000 0.00000 0.00001 0.00001 2.08351 A33 2.09583 0.00000 0.00000 -0.00001 -0.00001 2.09582 A34 1.64405 0.00000 0.00000 -0.00006 -0.00006 1.64398 A35 1.71374 0.00000 0.00000 0.00003 0.00003 1.71377 A36 1.72133 0.00000 0.00000 -0.00006 -0.00006 1.72127 A37 2.09544 0.00000 0.00000 -0.00001 -0.00001 2.09543 A38 2.08745 0.00000 0.00000 0.00004 0.00004 2.08748 A39 2.02423 0.00000 0.00000 0.00001 0.00001 2.02424 A40 1.94453 0.00000 0.00000 -0.00001 -0.00001 1.94452 A41 1.84968 0.00000 0.00000 0.00005 0.00005 1.84973 A42 1.96506 0.00000 0.00000 -0.00002 -0.00002 1.96504 A43 1.85449 0.00000 0.00000 -0.00001 -0.00001 1.85448 A44 1.94905 0.00000 0.00000 0.00001 0.00001 1.94906 A45 1.89405 0.00000 0.00000 -0.00001 -0.00001 1.89404 A46 2.16007 0.00001 0.00000 0.00002 0.00002 2.16010 A47 1.96504 0.00000 0.00000 0.00000 0.00000 1.96504 A48 1.94435 0.00001 0.00000 0.00005 0.00005 1.94440 A49 1.84983 0.00000 0.00000 0.00000 0.00000 1.84982 A50 1.94903 -0.00001 0.00000 -0.00001 -0.00001 1.94902 A51 1.89411 0.00000 0.00000 -0.00003 -0.00003 1.89408 A52 1.85454 0.00000 0.00000 -0.00002 -0.00002 1.85452 A53 2.16038 0.00000 0.00000 -0.00003 -0.00003 2.16035 D1 -0.11707 0.00000 0.00000 -0.00007 -0.00007 -0.11714 D2 3.04250 0.00000 0.00000 0.00009 0.00009 3.04260 D3 0.11746 0.00000 0.00000 -0.00002 -0.00002 0.11744 D4 -3.04219 0.00000 0.00000 0.00010 0.00010 -3.04209 D5 -0.00048 0.00000 0.00000 0.00033 0.00033 -0.00016 D6 2.67014 0.00000 0.00000 0.00013 0.00013 2.67027 D7 -1.81717 0.00000 0.00000 0.00017 0.00017 -1.81700 D8 -2.66997 0.00000 0.00000 0.00005 0.00005 -2.66992 D9 0.00065 -0.00001 0.00000 -0.00015 -0.00015 0.00050 D10 1.79653 -0.00001 0.00000 -0.00011 -0.00011 1.79642 D11 1.81716 0.00000 0.00000 0.00012 0.00012 1.81728 D12 -1.79541 0.00000 0.00000 -0.00008 -0.00008 -1.79549 D13 0.00047 0.00000 0.00000 -0.00004 -0.00004 0.00043 D14 -2.77865 0.00000 0.00000 -0.00012 -0.00012 -2.77877 D15 0.38321 0.00000 0.00000 -0.00026 -0.00026 0.38296 D16 -0.07099 0.00001 0.00000 0.00011 0.00011 -0.07088 D17 3.09088 0.00000 0.00000 -0.00003 -0.00003 3.09085 D18 1.86022 0.00000 0.00000 -0.00004 -0.00004 1.86017 D19 -1.26110 0.00000 0.00000 -0.00018 -0.00018 -1.26128 D20 1.23924 0.00000 0.00000 -0.00004 -0.00004 1.23920 D21 -0.87606 0.00000 0.00000 -0.00002 -0.00002 -0.87608 D22 -2.93553 0.00000 0.00000 -0.00003 -0.00003 -2.93556 D23 -1.00996 0.00000 0.00000 0.00002 0.00002 -1.00994 D24 -3.12526 0.00000 0.00000 0.00004 0.00004 -3.12522 D25 1.09846 0.00000 0.00000 0.00003 0.00003 1.09849 D26 -2.94974 0.00000 0.00000 0.00004 0.00004 -2.94970 D27 1.21815 0.00000 0.00000 0.00006 0.00006 1.21821 D28 -0.84132 0.00001 0.00000 0.00005 0.00005 -0.84127 D29 0.06991 0.00001 0.00000 0.00014 0.00014 0.07005 D30 -3.09188 0.00000 0.00000 -0.00004 -0.00004 -3.09191 D31 2.77860 0.00000 0.00000 -0.00006 -0.00006 2.77855 D32 -0.38318 0.00000 0.00000 -0.00024 -0.00024 -0.38341 D33 -1.86095 0.00001 0.00000 0.00004 0.00004 -1.86092 D34 1.26045 0.00000 0.00000 -0.00014 -0.00014 1.26031 D35 1.00914 0.00000 0.00000 0.00003 0.00003 1.00916 D36 3.12444 0.00000 0.00000 0.00002 0.00002 3.12446 D37 -1.09916 0.00000 0.00000 0.00001 0.00001 -1.09915 D38 -1.23990 0.00000 0.00000 0.00000 0.00000 -1.23990 D39 0.87540 0.00000 0.00000 -0.00001 -0.00001 0.87539 D40 2.93499 0.00000 0.00000 -0.00002 -0.00002 2.93498 D41 2.94899 -0.00001 0.00000 -0.00004 -0.00004 2.94895 D42 -1.21889 -0.00001 0.00000 -0.00005 -0.00005 -1.21894 D43 0.84070 -0.00001 0.00000 -0.00005 -0.00005 0.84064 D44 1.42982 0.00000 0.00000 -0.00009 -0.00009 1.42973 D45 -1.68891 0.00001 0.00000 0.00011 0.00011 -1.68879 D46 -1.42898 0.00000 0.00000 -0.00006 -0.00006 -1.42905 D47 1.68965 0.00000 0.00000 0.00009 0.00009 1.68974 D48 0.92859 0.00000 0.00000 0.00014 0.00014 0.92873 D49 -0.93086 0.00000 0.00000 0.00021 0.00021 -0.93065 D50 -1.17708 -0.00001 0.00000 -0.00009 -0.00009 -1.17717 D51 1.71526 0.00000 0.00000 -0.00013 -0.00013 1.71513 D52 -2.95691 0.00000 0.00000 -0.00007 -0.00007 -2.95698 D53 -0.06457 0.00000 0.00000 -0.00012 -0.00012 -0.06468 D54 0.60954 0.00000 0.00000 0.00006 0.00006 0.60960 D55 -2.78130 0.00000 0.00000 0.00002 0.00002 -2.78129 D56 -1.03658 0.00001 0.00000 0.00011 0.00011 -1.03647 D57 -3.04638 0.00000 0.00000 0.00009 0.00009 -3.04629 D58 1.16875 0.00001 0.00000 0.00009 0.00009 1.16884 D59 -2.77901 0.00000 0.00000 -0.00003 -0.00003 -2.77904 D60 1.49437 0.00000 0.00000 -0.00004 -0.00004 1.49433 D61 -0.57368 0.00000 0.00000 -0.00004 -0.00004 -0.57372 D62 0.77068 0.00000 0.00000 0.00010 0.00010 0.77078 D63 -1.23912 0.00000 0.00000 0.00009 0.00009 -1.23903 D64 2.97601 0.00000 0.00000 0.00009 0.00009 2.97610 D65 0.00033 0.00000 0.00000 -0.00007 -0.00007 0.00026 D66 2.89428 0.00000 0.00000 -0.00004 -0.00004 2.89423 D67 -2.89380 0.00000 0.00000 -0.00002 -0.00002 -2.89382 D68 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D69 1.17738 0.00000 0.00000 -0.00005 -0.00005 1.17733 D70 2.95720 0.00000 0.00000 -0.00005 -0.00005 2.95714 D71 -0.60973 0.00000 0.00000 0.00005 0.00005 -0.60968 D72 -1.71479 0.00000 0.00000 -0.00007 -0.00007 -1.71486 D73 0.06503 0.00000 0.00000 -0.00008 -0.00008 0.06495 D74 2.78129 0.00000 0.00000 0.00002 0.00002 2.78132 D75 -1.16996 0.00000 0.00000 0.00006 0.00006 -1.16990 D76 1.03519 0.00000 0.00000 0.00009 0.00009 1.03528 D77 3.04503 0.00000 0.00000 0.00010 0.00010 3.04513 D78 0.57299 0.00000 0.00000 -0.00004 -0.00004 0.57295 D79 2.77813 0.00000 0.00000 -0.00001 -0.00001 2.77813 D80 -1.49521 0.00000 0.00000 0.00000 0.00000 -1.49521 D81 -2.97714 0.00000 0.00000 0.00005 0.00005 -2.97709 D82 -0.77200 0.00000 0.00000 0.00008 0.00008 -0.77191 D83 1.23785 0.00000 0.00000 0.00009 0.00009 1.23794 D84 0.39656 0.00000 0.00000 -0.00022 -0.00022 0.39634 D85 2.40339 0.00000 0.00000 -0.00017 -0.00017 2.40322 D86 -1.81754 0.00000 0.00000 -0.00019 -0.00019 -1.81772 D87 0.00050 0.00000 0.00000 0.00004 0.00004 0.00055 D88 -2.20212 0.00000 0.00000 -0.00002 -0.00002 -2.20214 D89 2.04256 0.00000 0.00000 0.00002 0.00002 2.04258 D90 2.20341 0.00000 0.00000 0.00002 0.00002 2.20342 D91 0.00078 -0.00001 0.00000 -0.00005 -0.00005 0.00073 D92 -2.03773 0.00000 0.00000 -0.00001 -0.00001 -2.03773 D93 -2.04135 0.00000 0.00000 0.00000 0.00000 -2.04134 D94 2.03921 -0.00001 0.00000 -0.00006 -0.00006 2.03915 D95 0.00071 0.00000 0.00000 -0.00002 -0.00002 0.00069 D96 -0.39402 0.00000 0.00000 -0.00026 -0.00026 -0.39428 D97 1.81989 0.00000 0.00000 -0.00023 -0.00023 1.81966 D98 -2.40096 0.00000 0.00000 -0.00028 -0.00028 -2.40123 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000367 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-2.419616D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3956 1.2622 1.3841 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3955 1.2622 1.3841 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0633 1.0809 1.0809 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3731 1.5353 1.5353 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4815 1.5161 1.5161 -DE/DX = 0.0 ! ! R6 R(2,13) 2.2601 2.1168 1.5529 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0633 1.0809 1.0809 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4814 1.5161 1.5161 -DE/DX = 0.0 ! ! R9 R(4,10) 2.2613 2.2 1.5528 -DE/DX = 0.0 ! ! R10 R(6,8) 1.1912 1.1894 1.1894 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1912 1.1894 1.1894 -DE/DX = 0.0 ! ! R12 R(8,19) 2.6876 2.1669 2.8741 -DE/DX = 0.0 ! ! R13 R(9,22) 2.6881 2.2485 2.8742 -DE/DX = 0.0 ! ! R14 R(10,11) 1.37 1.4779 1.5164 -DE/DX = 0.0 ! ! R15 R(10,14) 1.074 1.0798 1.0798 -DE/DX = 0.0 ! ! R16 R(10,18) 1.5188 1.5525 1.5525 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3976 1.9285 1.3194 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0732 1.0713 1.0713 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3701 1.4779 1.5164 -DE/DX = 0.0 ! ! R20 R(12,16) 1.0732 1.0713 1.0713 -DE/DX = 0.0 ! ! R21 R(13,17) 1.074 1.0798 1.0798 -DE/DX = 0.0 ! ! R22 R(13,21) 1.5189 1.5524 1.5524 -DE/DX = 0.0 ! ! R23 R(18,19) 1.079 1.0832 1.0832 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0848 1.0814 1.0814 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5588 2.0061 1.5586 -DE/DX = 0.0 ! ! R26 R(21,22) 1.079 1.0832 1.0832 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0848 1.0814 1.0814 -DE/DX = 0.0 ! ! A1 A(6,1,7) 110.1982 95.9866 112.8111 -DE/DX = 0.0 ! ! A2 A(3,2,4) 126.5936 105.2085 112.5762 -DE/DX = 0.0 ! ! A3 A(3,2,7) 119.7231 140.0 108.7485 -DE/DX = 0.0 ! ! A4 A(3,2,13) 90.5025 112.8331 109.5935 -DE/DX = 0.0 ! ! A5 A(4,2,7) 108.0027 96.449 104.7233 -DE/DX = 0.0 ! ! A6 A(4,2,13) 107.4153 99.1783 109.8039 -DE/DX = 0.0 ! ! A7 A(7,2,13) 96.3261 95.9445 111.3298 -DE/DX = 0.0 ! ! A8 A(2,4,5) 126.6016 105.2075 112.575 -DE/DX = 0.0 ! ! A9 A(2,4,6) 108.0129 96.4482 104.7224 -DE/DX = 0.0 ! ! A10 A(2,4,10) 107.3968 108.9542 109.8046 -DE/DX = 0.0 ! ! A11 A(5,4,6) 119.7328 140.0 108.7461 -DE/DX = 0.0 ! ! A12 A(5,4,10) 90.4704 109.073 109.5956 -DE/DX = 0.0 ! ! A13 A(6,4,10) 96.3199 94.5765 111.3313 -DE/DX = 0.0 ! ! A14 A(1,6,4) 106.6654 116.038 108.8715 -DE/DX = 0.0 ! ! A15 A(1,6,8) 122.2186 111.1929 122.0084 -DE/DX = 0.0 ! ! A16 A(4,6,8) 131.1061 129.1096 129.1096 -DE/DX = 0.0 ! ! A17 A(1,7,2) 106.667 116.0392 108.8716 -DE/DX = 0.0 ! ! A18 A(1,7,9) 122.2249 111.193 122.0081 -DE/DX = 0.0 ! ! A19 A(2,7,9) 131.098 129.1097 129.1097 -DE/DX = 0.0 ! ! A20 A(6,8,19) 64.5238 84.2453 63.04 -DE/DX = 0.0 ! ! A21 A(7,9,22) 64.4429 76.2827 63.0417 -DE/DX = 0.0 ! ! A22 A(4,10,11) 94.1795 98.3523 106.6659 -DE/DX = 0.0 ! ! A23 A(4,10,14) 98.1989 108.7056 109.8551 -DE/DX = 0.0 ! ! A24 A(4,10,18) 98.6099 103.9377 108.5989 -DE/DX = 0.0 ! ! A25 A(11,10,14) 120.0625 101.0173 113.0141 -DE/DX = 0.0 ! ! A26 A(11,10,18) 119.6013 140.0 107.5119 -DE/DX = 0.0 ! ! A27 A(14,10,18) 115.9874 102.63 111.0057 -DE/DX = 0.0 ! ! A28 A(10,11,12) 118.9916 102.8838 114.7178 -DE/DX = 0.0 ! ! A29 A(10,11,15) 120.0829 124.5039 121.0346 -DE/DX = 0.0 ! ! A30 A(12,11,15) 119.3757 132.4003 124.2434 -DE/DX = 0.0 ! ! A31 A(11,12,13) 118.9897 102.8839 114.717 -DE/DX = 0.0 ! ! A32 A(11,12,16) 119.376 132.3997 124.2438 -DE/DX = 0.0 ! ! A33 A(13,12,16) 120.0822 124.5044 121.035 -DE/DX = 0.0 ! ! A34 A(2,13,12) 94.1969 100.9397 106.6642 -DE/DX = 0.0 ! ! A35 A(2,13,17) 98.1899 99.3283 109.8512 -DE/DX = 0.0 ! ! A36 A(2,13,21) 98.6247 106.4488 108.5999 -DE/DX = 0.0 ! ! A37 A(12,13,17) 120.06 101.0187 113.016 -DE/DX = 0.0 ! ! A38 A(12,13,21) 119.6018 140.0 107.5128 -DE/DX = 0.0 ! ! A39 A(17,13,21) 115.9798 102.631 111.0073 -DE/DX = 0.0 ! ! A40 A(10,18,19) 111.4134 110.1188 110.1188 -DE/DX = 0.0 ! ! A41 A(10,18,20) 105.9791 108.5458 108.5458 -DE/DX = 0.0 ! ! A42 A(10,18,21) 112.5896 100.7921 109.3531 -DE/DX = 0.0 ! ! A43 A(19,18,20) 106.2547 107.2875 107.2875 -DE/DX = 0.0 ! ! A44 A(19,18,21) 111.6724 118.4401 111.1658 -DE/DX = 0.0 ! ! A45 A(20,18,21) 108.521 111.2474 110.3174 -DE/DX = 0.0 ! ! A46 A(8,19,18) 123.7629 128.2515 114.9401 -DE/DX = 0.0 ! ! A47 A(13,21,18) 112.5887 100.7931 109.3535 -DE/DX = 0.0 ! ! A48 A(13,21,22) 111.4028 110.1204 110.1204 -DE/DX = 0.0 ! ! A49 A(13,21,23) 105.9872 108.5455 108.5455 -DE/DX = 0.0 ! ! A50 A(18,21,22) 111.6713 118.4397 111.166 -DE/DX = 0.0 ! ! A51 A(18,21,23) 108.5242 111.2464 110.3161 -DE/DX = 0.0 ! ! A52 A(22,21,23) 106.2572 107.2867 107.2867 -DE/DX = 0.0 ! ! A53 A(9,22,21) 123.7807 132.5755 114.9363 -DE/DX = 0.0 ! ! D1 D(7,1,6,4) -6.7077 43.1754 0.121 -DE/DX = 0.0 ! ! D2 D(7,1,6,8) 174.3226 -156.3631 -178.7998 -DE/DX = 0.0 ! ! D3 D(6,1,7,2) 6.7299 -43.1745 -0.121 -DE/DX = 0.0 ! ! D4 D(6,1,7,9) -174.3047 156.3603 178.798 -DE/DX = 0.0 ! ! D5 D(3,2,4,5) -0.0277 0.0026 0.0041 -DE/DX = 0.0 ! ! D6 D(3,2,4,6) 152.9876 146.0623 117.98 -DE/DX = 0.0 ! ! D7 D(3,2,4,10) -104.1163 -116.831 -122.3914 -DE/DX = 0.0 ! ! D8 D(7,2,4,5) -152.978 -146.0582 -117.9759 -DE/DX = 0.0 ! ! D9 D(7,2,4,6) 0.0373 0.0015 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,4,10) 102.9334 97.1081 119.6287 -DE/DX = 0.0 ! ! D11 D(13,2,4,5) 104.1155 116.828 122.397 -DE/DX = 0.0 ! ! D12 D(13,2,4,6) -102.8692 -97.1123 -119.627 -DE/DX = 0.0 ! ! D13 D(13,2,4,10) 0.0269 -0.0057 0.0016 -DE/DX = 0.0 ! ! D14 D(3,2,7,1) -159.205 -95.6154 -120.487 -DE/DX = 0.0 ! ! D15 D(3,2,7,9) 21.9565 60.6944 60.6944 -DE/DX = 0.0 ! ! D16 D(4,2,7,1) -4.0672 27.4383 0.0692 -DE/DX = 0.0 ! ! D17 D(4,2,7,9) 177.0942 -176.2519 -178.7495 -DE/DX = 0.0 ! ! D18 D(13,2,7,1) 106.5826 127.41 118.6681 -DE/DX = 0.0 ! ! D19 D(13,2,7,9) -72.2559 -76.2802 -60.1506 -DE/DX = 0.0 ! ! D20 D(3,2,13,12) 71.003 36.076 69.0144 -DE/DX = 0.0 ! ! D21 D(3,2,13,17) -50.1945 -67.1637 -53.8043 -DE/DX = 0.0 ! ! D22 D(3,2,13,21) -168.1936 -173.3974 -175.381 -DE/DX = 0.0 ! ! D23 D(4,2,13,12) -57.8665 -74.8007 -55.1316 -DE/DX = 0.0 ! ! D24 D(4,2,13,17) -179.064 -178.0404 -177.9504 -DE/DX = 0.0 ! ! D25 D(4,2,13,21) 62.9369 75.7259 60.473 -DE/DX = 0.0 ! ! D26 D(7,2,13,12) -169.0077 -172.3406 -170.6375 -DE/DX = 0.0 ! ! D27 D(7,2,13,17) 69.7948 84.4197 66.5438 -DE/DX = 0.0 ! ! D28 D(7,2,13,21) -48.2043 -21.8139 -55.0329 -DE/DX = 0.0 ! ! D29 D(2,4,6,1) 4.0053 -27.4408 -0.0692 -DE/DX = 0.0 ! ! D30 D(2,4,6,8) -177.1514 176.2538 178.7514 -DE/DX = 0.0 ! ! D31 D(5,4,6,1) 159.2023 95.6098 120.4838 -DE/DX = 0.0 ! ! D32 D(5,4,6,8) -21.9545 -60.6956 -60.6956 -DE/DX = 0.0 ! ! D33 D(10,4,6,1) -106.6247 -137.1334 -118.6692 -DE/DX = 0.0 ! ! D34 D(10,4,6,8) 72.2186 66.5612 60.1514 -DE/DX = 0.0 ! ! D35 D(2,4,10,11) 57.8193 73.2753 55.129 -DE/DX = 0.0 ! ! D36 D(2,4,10,14) 179.0172 177.9681 177.9486 -DE/DX = 0.0 ! ! D37 D(2,4,10,18) -62.9771 -73.2552 -60.4749 -DE/DX = 0.0 ! ! D38 D(5,4,10,11) -71.0409 -41.0683 -69.0174 -DE/DX = 0.0 ! ! D39 D(5,4,10,14) 50.157 63.6245 53.8022 -DE/DX = 0.0 ! ! D40 D(5,4,10,18) 168.1627 172.4012 175.3786 -DE/DX = 0.0 ! ! D41 D(6,4,10,11) 168.9647 171.706 170.635 -DE/DX = 0.0 ! ! D42 D(6,4,10,14) -69.8374 -83.6011 -66.5453 -DE/DX = 0.0 ! ! D43 D(6,4,10,18) 48.1683 25.1755 55.0311 -DE/DX = 0.0 ! ! D44 D(1,6,8,19) 81.9228 117.3098 98.1679 -DE/DX = 0.0 ! ! D45 D(4,6,8,19) -96.7673 -85.4746 -80.516 -DE/DX = 0.0 ! ! D46 D(1,7,9,22) -81.8748 -111.9853 -98.1664 -DE/DX = 0.0 ! ! D47 D(2,7,9,22) 96.8099 90.7947 80.5153 -DE/DX = 0.0 ! ! D48 D(6,8,19,18) 53.2043 25.4575 49.6925 -DE/DX = 0.0 ! ! D49 D(7,9,22,21) -53.3345 -31.4171 -49.6906 -DE/DX = 0.0 ! ! D50 D(4,10,11,12) -67.4418 -68.4724 -58.188 -DE/DX = 0.0 ! ! D51 D(4,10,11,15) 98.2772 116.2503 122.5255 -DE/DX = 0.0 ! ! D52 D(14,10,11,12) -169.4184 -179.4998 -179.0087 -DE/DX = 0.0 ! ! D53 D(14,10,11,15) -3.6994 5.2229 1.7048 -DE/DX = 0.0 ! ! D54 D(18,10,11,12) 34.924 55.1494 58.1435 -DE/DX = 0.0 ! ! D55 D(18,10,11,15) -159.357 -120.1279 -121.143 -DE/DX = 0.0 ! ! D56 D(4,10,18,19) -59.3916 -58.4994 -62.2334 -DE/DX = 0.0 ! ! D57 D(4,10,18,20) -174.545 -175.6742 -179.4082 -DE/DX = 0.0 ! ! D58 D(4,10,18,21) 66.9646 67.3845 60.1936 -DE/DX = 0.0 ! ! D59 D(11,10,18,19) -159.2257 179.5897 -177.2878 -DE/DX = 0.0 ! ! D60 D(11,10,18,20) 85.6209 62.4149 65.5374 -DE/DX = 0.0 ! ! D61 D(11,10,18,21) -32.8695 -54.5264 -54.8608 -DE/DX = 0.0 ! ! D62 D(14,10,18,19) 44.1568 54.719 58.6359 -DE/DX = 0.0 ! ! D63 D(14,10,18,20) -70.9966 -62.4557 -58.5388 -DE/DX = 0.0 ! ! D64 D(14,10,18,21) 170.513 -179.397 -178.937 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) 0.0187 -0.0004 -0.0009 -DE/DX = 0.0 ! ! D66 D(10,11,12,16) 165.8298 -174.7278 -179.2599 -DE/DX = 0.0 ! ! D67 D(15,11,12,13) -165.8027 174.7278 179.2596 -DE/DX = 0.0 ! ! D68 D(15,11,12,16) 0.0084 0.0004 0.0006 -DE/DX = 0.0 ! ! D69 D(11,12,13,2) 67.4588 77.617 58.1887 -DE/DX = 0.0 ! ! D70 D(11,12,13,17) 169.4348 179.495 179.0047 -DE/DX = 0.0 ! ! D71 D(11,12,13,21) -34.9348 -55.1502 -58.1435 -DE/DX = 0.0 ! ! D72 D(16,12,13,2) -98.25 -107.1064 -122.5262 -DE/DX = 0.0 ! ! D73 D(16,12,13,17) 3.726 -5.2285 -1.7102 -DE/DX = 0.0 ! ! D74 D(16,12,13,21) 159.3565 120.1264 121.1416 -DE/DX = 0.0 ! ! D75 D(2,13,21,18) -67.0337 -76.7479 -60.1912 -DE/DX = 0.0 ! ! D76 D(2,13,21,22) 59.3118 49.137 62.2375 -DE/DX = 0.0 ! ! D77 D(2,13,21,23) 174.4674 166.3116 179.4121 -DE/DX = 0.0 ! ! D78 D(12,13,21,18) 32.8299 54.5285 54.8623 -DE/DX = 0.0 ! ! D79 D(12,13,21,22) 159.1754 -179.5866 177.2909 -DE/DX = 0.0 ! ! D80 D(12,13,21,23) -85.669 -62.412 -65.5345 -DE/DX = 0.0 ! ! D81 D(17,13,21,18) -170.5776 179.4032 178.9426 -DE/DX = 0.0 ! ! D82 D(17,13,21,22) -44.2322 -54.7118 -58.6288 -DE/DX = 0.0 ! ! D83 D(17,13,21,23) 70.9235 62.4628 58.5458 -DE/DX = 0.0 ! ! D84 D(10,18,19,8) 22.7212 40.7027 16.3757 -DE/DX = 0.0 ! ! D85 D(20,18,19,8) 137.7044 158.6569 134.3299 -DE/DX = 0.0 ! ! D86 D(21,18,19,8) -104.1371 -74.4594 -104.9759 -DE/DX = 0.0 ! ! D87 D(10,18,21,13) 0.0289 -0.0009 -0.0007 -DE/DX = 0.0 ! ! D88 D(10,18,21,22) -126.1722 -120.1 -121.8017 -DE/DX = 0.0 ! ! D89 D(10,18,21,23) 117.0298 114.9295 119.3078 -DE/DX = 0.0 ! ! D90 D(19,18,21,13) 126.2459 120.0955 121.7979 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 0.0448 -0.0035 -0.0031 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -116.7532 -124.974 -118.8937 -DE/DX = 0.0 ! ! D93 D(20,18,21,13) -116.9605 -114.9316 -119.3099 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 116.8384 124.9694 118.8891 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) 0.0404 -0.0011 -0.0015 -DE/DX = 0.0 ! ! D96 D(13,21,22,9) -22.5758 -30.1218 -16.3785 -DE/DX = 0.0 ! ! D97 D(18,21,22,9) 104.2721 85.0427 104.9749 -DE/DX = 0.0 ! ! D98 D(23,21,22,9) -137.5647 -148.0761 -134.3328 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.921052 0.047159 0.426142 2 6 0 0.301196 0.711288 -1.078174 3 1 0 -0.036696 1.348092 -1.859805 4 6 0 0.340594 -0.661072 -1.099747 5 1 0 0.038737 -1.291467 -1.901045 6 6 0 1.416729 -1.102920 -0.182624 7 6 0 1.351806 1.184929 -0.147217 8 8 0 1.830180 -2.190324 0.073300 9 8 0 1.703247 2.285655 0.142209 10 6 0 -1.382434 -1.406819 0.160664 11 6 0 -2.335528 -0.757620 -0.578999 12 6 0 -2.374906 0.639251 -0.556909 13 6 0 -1.458922 1.317410 0.203489 14 1 0 -1.224183 -2.460777 0.028189 15 1 0 -2.884388 -1.287853 -1.333492 16 1 0 -2.953537 1.161304 -1.294676 17 1 0 -1.360626 2.382307 0.104660 18 6 0 -0.950877 -0.832064 1.498615 19 1 0 0.015690 -1.208502 1.795738 20 1 0 -1.660443 -1.207989 2.227962 21 6 0 -0.994225 0.725963 1.523018 22 1 0 -0.049606 1.146050 1.831862 23 1 0 -1.722414 1.038915 2.263638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308239 0.000000 3 H 3.278835 1.063315 0.000000 4 C 2.308198 1.373094 2.181003 0.000000 5 H 3.278846 2.181062 2.640960 1.063295 0.000000 6 C 1.395571 2.310362 3.306485 1.481354 2.210743 7 C 1.395458 1.481485 2.210773 2.310320 3.306448 8 O 2.266955 3.476066 4.443255 2.435882 2.813406 9 O 2.266919 2.435921 2.813269 3.475985 4.443116 10 C 3.619053 2.975854 3.671899 2.261327 2.506726 11 C 4.447072 3.059278 3.370329 2.728027 2.769465 12 C 4.446596 2.727348 2.768974 3.059322 3.370467 13 C 3.617643 2.260103 2.506163 2.975075 3.671279 14 H 4.042352 3.689555 4.413857 2.638126 2.585382 15 H 5.288745 3.769575 3.915937 3.293631 2.977716 16 H 5.288115 3.292822 2.976948 3.769662 3.916309 17 H 4.040505 2.636865 2.584862 3.688753 4.413354 18 C 3.189233 3.254146 4.107042 2.906652 3.570445 19 H 2.661368 3.467921 4.461156 2.964638 3.697786 20 H 4.201078 4.296765 5.087234 3.921342 4.465746 21 C 3.187907 2.905948 3.570350 3.253384 4.106245 22 H 2.658402 2.963172 3.697214 3.465873 4.459136 23 H 4.199383 3.920466 4.465425 4.296315 5.086937 6 7 8 9 10 6 C 0.000000 7 C 2.289044 0.000000 8 O 1.191171 3.416109 0.000000 9 O 3.416145 1.191166 4.478308 0.000000 10 C 2.836461 3.779949 3.307930 4.812081 0.000000 11 C 3.788902 4.190031 4.453230 5.108166 1.370018 12 C 4.189480 3.788666 5.107486 4.453172 2.384600 13 C 3.778419 2.835619 4.810337 3.307653 2.725639 14 H 2.977017 4.467399 3.066645 5.577765 1.073974 15 H 4.456266 5.046507 5.002067 5.999504 2.121915 16 H 5.046047 4.455693 5.999060 5.001444 3.343895 17 H 4.465763 2.975642 5.575947 3.065627 3.789603 18 C 2.916417 3.475539 3.407444 4.313280 1.518782 19 H 2.426514 3.359880 2.687591 4.217954 2.160450 20 H 3.910365 4.521192 4.218057 5.279235 2.095363 21 C 3.473719 2.916195 4.310879 3.408171 2.560366 22 H 3.356509 2.425328 4.213969 2.688144 3.329636 23 H 4.519499 3.909523 5.276978 4.217817 3.243409 11 12 13 14 15 11 C 0.000000 12 C 1.397601 0.000000 13 C 2.384633 1.370084 0.000000 14 H 2.122383 3.358077 3.789529 0.000000 15 H 1.073151 2.139248 3.343899 2.446673 0.000000 16 H 2.139252 1.073151 2.121967 4.226122 2.450440 17 H 3.358119 2.122423 1.073981 4.845609 4.226134 18 C 2.497856 2.901346 2.560410 2.211234 3.459341 19 H 3.372076 3.829371 3.330160 2.495937 4.267180 20 H 2.921918 3.417347 3.242952 2.568813 3.766746 21 C 2.901481 2.497978 1.518851 3.527422 3.973389 22 H 3.829053 3.371956 2.160355 4.200246 4.896870 23 H 3.418192 2.922493 2.095519 4.182500 4.438849 16 17 18 19 20 16 H 0.000000 17 H 2.446703 0.000000 18 C 3.973240 3.527491 0.000000 19 H 4.897239 4.200941 1.078999 0.000000 20 H 4.437862 4.181929 1.084781 1.730965 0.000000 21 C 3.459455 2.211214 1.558821 2.199195 2.163553 22 H 4.267117 2.496063 2.199154 2.355735 2.879791 23 H 3.767259 2.568420 2.163583 2.879379 2.248041 21 22 23 21 C 0.000000 22 H 1.078964 0.000000 23 H 1.084766 1.730953 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.967208 0.001277 0.392607 2 6 0 -0.386293 -0.686838 -1.142051 3 1 0 -0.076947 -1.321246 -1.937331 4 6 0 -0.385627 0.686255 -1.142705 5 1 0 -0.075319 1.319713 -1.938341 6 6 0 -1.436890 1.145292 -0.205399 7 6 0 -1.438764 -1.143751 -0.204856 8 8 0 -1.815025 2.240272 0.071944 9 8 0 -1.818778 -2.238035 0.072646 10 6 0 1.374023 1.362104 0.106478 11 6 0 2.298414 0.696715 -0.654909 12 6 0 2.297014 -0.700884 -0.654102 13 6 0 1.370983 -1.363533 0.107800 14 1 0 1.245173 2.422128 -0.008268 15 1 0 2.853236 1.222142 -1.408402 16 1 0 2.850890 -1.228296 -1.406904 17 1 0 1.240235 -2.423478 -0.005588 18 6 0 0.942356 0.779864 1.441153 19 1 0 -0.008987 1.179777 1.756201 20 1 0 1.671627 1.123761 2.166859 21 6 0 0.940219 -0.778956 1.441825 22 1 0 -0.012439 -1.175955 1.756464 23 1 0 1.668009 -1.124277 2.168318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022433 0.9009493 0.6866200 ********************************************************************** 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) (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) (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) (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 -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22300 -11.22230 -11.22168 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11762 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94136 -0.87697 -0.84842 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73201 -0.70684 -0.69605 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63647 -0.63098 -0.61805 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51824 -0.51784 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28344 0.28733 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35536 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38938 0.40578 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49055 0.56541 0.57762 0.64788 Alpha virt. eigenvalues -- 0.67557 0.68332 0.72615 0.83611 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90479 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00143 1.01704 1.03183 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07855 1.07983 1.10522 1.11755 Alpha virt. eigenvalues -- 1.13162 1.16326 1.18562 1.21675 1.23286 Alpha virt. eigenvalues -- 1.26239 1.26631 1.29434 1.29751 1.30149 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34171 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42168 1.43183 1.50875 1.54294 Alpha virt. eigenvalues -- 1.60818 1.64328 1.70223 1.76961 1.77252 Alpha virt. eigenvalues -- 1.82424 1.88870 1.90565 1.93182 1.93626 Alpha virt. eigenvalues -- 1.96265 1.96586 2.00682 2.02863 2.09144 Alpha virt. eigenvalues -- 2.14255 2.16493 2.32314 2.43098 2.51574 Alpha virt. eigenvalues -- 2.64002 3.29741 3.57298 3.74205 3.96337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.640050 -0.104362 0.001395 -0.104371 0.001395 0.185120 2 C -0.104362 5.966879 0.395173 0.187421 -0.024576 -0.075644 3 H 0.001395 0.395173 0.378484 -0.024587 -0.000122 0.002257 4 C -0.104371 0.187421 -0.024587 5.966674 0.395168 0.145254 5 H 0.001395 -0.024576 -0.000122 0.395168 0.378419 -0.025842 6 C 0.185120 -0.075644 0.002257 0.145254 -0.025842 4.406580 7 C 0.185049 0.145189 -0.025843 -0.075607 0.002257 -0.082154 8 O -0.045008 0.003662 -0.000003 -0.082101 -0.000913 0.565228 9 O -0.045011 -0.082100 -0.000910 0.003663 -0.000003 -0.001273 10 C -0.000440 -0.019589 0.000604 0.046101 -0.009568 -0.005665 11 C -0.000014 -0.030586 -0.000014 -0.026752 -0.005083 0.000027 12 C -0.000014 -0.026829 -0.005102 -0.030604 -0.000015 0.000285 13 C -0.000444 0.046060 -0.009619 -0.019672 0.000603 0.001201 14 H 0.000022 0.000444 -0.000007 -0.009895 0.000216 0.000759 15 H 0.000000 -0.000005 0.000000 0.000893 0.000138 -0.000020 16 H 0.000000 0.000893 0.000138 -0.000005 0.000000 0.000002 17 H 0.000022 -0.009938 0.000215 0.000447 -0.000007 -0.000021 18 C 0.000844 -0.002599 0.000012 -0.015540 0.000204 -0.018079 19 H 0.000573 0.000567 -0.000008 -0.004765 0.000034 0.002842 20 H 0.000026 -0.000019 0.000001 0.001201 0.000001 0.000035 21 C 0.000846 -0.015616 0.000206 -0.002614 0.000012 0.002127 22 H 0.000602 -0.004782 0.000035 0.000575 -0.000008 -0.000186 23 H 0.000026 0.001203 0.000001 -0.000019 0.000001 0.000004 7 8 9 10 11 12 1 O 0.185049 -0.045008 -0.045011 -0.000440 -0.000014 -0.000014 2 C 0.145189 0.003662 -0.082100 -0.019589 -0.030586 -0.026829 3 H -0.025843 -0.000003 -0.000910 0.000604 -0.000014 -0.005102 4 C -0.075607 -0.082101 0.003663 0.046101 -0.026752 -0.030604 5 H 0.002257 -0.000913 -0.000003 -0.009568 -0.005083 -0.000015 6 C -0.082154 0.565228 -0.001273 -0.005665 0.000027 0.000285 7 C 4.406670 -0.001272 0.565254 0.001195 0.000286 0.000026 8 O -0.001272 8.142193 -0.000001 -0.000238 0.000031 0.000002 9 O 0.565254 -0.000001 8.142111 0.000001 0.000002 0.000031 10 C 0.001195 -0.000238 0.000001 5.465954 0.441578 -0.103379 11 C 0.000286 0.000031 0.000002 0.441578 5.267128 0.421987 12 C 0.000026 0.000002 0.000031 -0.103379 0.421987 5.267080 13 C -0.005710 0.000001 -0.000238 -0.041938 -0.103381 0.441525 14 H -0.000021 0.001404 0.000000 0.397126 -0.036368 0.003160 15 H 0.000002 0.000000 0.000000 -0.036914 0.404823 -0.034950 16 H -0.000020 0.000000 0.000000 0.002528 -0.034950 0.404823 17 H 0.000764 0.000000 0.001412 0.000028 0.003161 -0.036358 18 C 0.002130 -0.002751 0.000035 0.263959 -0.105632 0.009929 19 H -0.000182 0.003024 -0.000009 -0.042809 0.003845 -0.000265 20 H 0.000004 -0.000020 0.000000 -0.053608 -0.001976 0.000169 21 C -0.018060 0.000035 -0.002742 -0.063635 0.009939 -0.105593 22 H 0.002819 -0.000009 0.002993 0.002905 -0.000265 0.003845 23 H 0.000034 0.000000 -0.000020 0.003719 0.000165 -0.001966 13 14 15 16 17 18 1 O -0.000444 0.000022 0.000000 0.000000 0.000022 0.000844 2 C 0.046060 0.000444 -0.000005 0.000893 -0.009938 -0.002599 3 H -0.009619 -0.000007 0.000000 0.000138 0.000215 0.000012 4 C -0.019672 -0.009895 0.000893 -0.000005 0.000447 -0.015540 5 H 0.000603 0.000216 0.000138 0.000000 -0.000007 0.000204 6 C 0.001201 0.000759 -0.000020 0.000002 -0.000021 -0.018079 7 C -0.005710 -0.000021 0.000002 -0.000020 0.000764 0.002130 8 O 0.000001 0.001404 0.000000 0.000000 0.000000 -0.002751 9 O -0.000238 0.000000 0.000000 0.000000 0.001412 0.000035 10 C -0.041938 0.397126 -0.036914 0.002528 0.000028 0.263959 11 C -0.103381 -0.036368 0.404823 -0.034950 0.003161 -0.105632 12 C 0.441525 0.003160 -0.034950 0.404823 -0.036358 0.009929 13 C 5.466530 0.000028 0.002527 -0.036917 0.397106 -0.063628 14 H 0.000028 0.415075 -0.002020 -0.000032 0.000001 -0.033029 15 H 0.002527 -0.002020 0.422458 -0.001636 -0.000032 0.001921 16 H -0.036917 -0.000032 -0.001636 0.422461 -0.002020 -0.000001 17 H 0.397106 0.000001 -0.000032 -0.002020 0.415096 0.002203 18 C -0.063628 -0.033029 0.001921 -0.000001 0.002203 5.494969 19 H 0.002906 -0.000603 -0.000026 0.000001 -0.000038 0.380054 20 H 0.003718 -0.000866 -0.000026 -0.000006 -0.000021 0.396850 21 C 0.263954 0.002202 -0.000001 0.001921 -0.033036 0.219270 22 H -0.042843 -0.000038 0.000001 -0.000026 -0.000599 -0.032880 23 H -0.053565 -0.000021 -0.000006 -0.000026 -0.000872 -0.043397 19 20 21 22 23 1 O 0.000573 0.000026 0.000846 0.000602 0.000026 2 C 0.000567 -0.000019 -0.015616 -0.004782 0.001203 3 H -0.000008 0.000001 0.000206 0.000035 0.000001 4 C -0.004765 0.001201 -0.002614 0.000575 -0.000019 5 H 0.000034 0.000001 0.000012 -0.000008 0.000001 6 C 0.002842 0.000035 0.002127 -0.000186 0.000004 7 C -0.000182 0.000004 -0.018060 0.002819 0.000034 8 O 0.003024 -0.000020 0.000035 -0.000009 0.000000 9 O -0.000009 0.000000 -0.002742 0.002993 -0.000020 10 C -0.042809 -0.053608 -0.063635 0.002905 0.003719 11 C 0.003845 -0.001976 0.009939 -0.000265 0.000165 12 C -0.000265 0.000169 -0.105593 0.003845 -0.001966 13 C 0.002906 0.003718 0.263954 -0.042843 -0.053565 14 H -0.000603 -0.000866 0.002202 -0.000038 -0.000021 15 H -0.000026 -0.000026 -0.000001 0.000001 -0.000006 16 H 0.000001 -0.000006 0.001921 -0.000026 -0.000026 17 H -0.000038 -0.000021 -0.033036 -0.000599 -0.000872 18 C 0.380054 0.396850 0.219270 -0.032880 -0.043397 19 H 0.457484 -0.025165 -0.032864 -0.004041 0.001856 20 H -0.025165 0.472139 -0.043405 0.001860 -0.006038 21 C -0.032864 -0.043405 5.494890 0.380066 0.396838 22 H -0.004041 0.001860 0.380066 0.457515 -0.025156 23 H 0.001856 -0.006038 0.396838 -0.025156 0.472101 Mulliken charges: 1 1 O -0.716308 2 C -0.350848 3 H 0.287692 4 C -0.350864 5 H 0.287687 6 C 0.897162 7 C 0.897191 8 O -0.583264 9 O -0.583195 10 C -0.247913 11 C -0.207951 12 C -0.207785 13 C -0.248202 14 H 0.262463 15 H 0.242871 16 H 0.242871 17 H 0.262485 18 C -0.454846 19 H 0.257589 20 H 0.255147 21 C -0.454740 22 H 0.257619 23 H 0.255138 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.716308 2 C -0.063155 4 C -0.063177 6 C 0.897162 7 C 0.897191 8 O -0.583264 9 O -0.583195 10 C 0.014550 11 C 0.034920 12 C 0.035086 13 C 0.014283 18 C 0.057889 21 C 0.058017 Electronic spatial extent (au): = 1847.4292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5108 Y= -0.0046 Z= -2.2075 Tot= 5.9365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0084 YY= -84.6385 ZZ= -70.1067 XY= 0.0007 XZ= 2.0895 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7572 YY= -4.3873 ZZ= 10.1445 XY= 0.0007 XZ= 2.0895 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5813 YYY= -0.0605 ZZZ= 1.6718 XYY= 30.7222 XXY= 0.0525 XXZ= -14.3762 XZZ= 0.5407 YZZ= 0.0019 YYZ= -5.9684 XYZ= 0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5131 YYYY= -857.6399 ZZZZ= -408.7495 XXXY= -0.0803 XXXZ= -12.8935 YYYX= 0.0525 YYYZ= 0.0166 ZZZX= -7.5808 ZZZY= -0.0078 XXYY= -375.4107 XXZZ= -245.9111 YYZZ= -186.0780 XXYZ= 0.0271 YYXZ= -0.9429 ZZXY= 0.0034 N-N= 8.242968524667D+02 E-N=-3.065714870527D+03 KE= 6.044422520245D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RHF|3-21G|C10H10O3|JO1213|14-Dec-20 15|0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|O,1.9210520137,0.0471587177,0.4261423831| C,0.3011963938,0.7112876574,-1.0781743154|H,-0.0366962291,1.3480924809 ,-1.8598048661|C,0.3405941332,-0.6610715245,-1.0997472764|H,0.03873697 88,-1.2914674919,-1.9010453724|C,1.4167286354,-1.1029199206,-0.1826237 86|C,1.3518055174,1.1849288714,-0.147217116|O,1.8301802529,-2.19032426 34,0.0732996605|O,1.7032472191,2.2856545499,0.1422087974|C,-1.38243367 44,-1.4068190109,0.1606636991|C,-2.3355279972,-0.7576196673,-0.5789992 409|C,-2.3749055861,0.6392514737,-0.5569090751|C,-1.4589221375,1.31740 99904,0.2034894251|H,-1.2241829682,-2.4607767784,0.0281894785|H,-2.884 3881967,-1.2878525947,-1.3334919588|H,-2.9535371935,1.1613040501,-1.29 4676113|H,-1.3606261423,2.3823074289,0.104659568|C,-0.9508771505,-0.83 2063796,1.4986153544|H,0.0156897211,-1.2085020441,1.7957377333|H,-1.66 04434265,-1.2079886228,2.2279623472|C,-0.9942247304,0.7259632099,1.523 0181605|H,-0.0496058389,1.1460504908,1.8318615729|H,-1.7224144541,1.03 89152236,2.2636382102||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6035 912|RMSD=8.373e-009|RMSF=1.432e-005|Dipole=-2.1781856,-0.0489735,-0.84 14936|Quadrupole=-4.3173652,-3.2588814,7.5762465,-0.008971,-1.4011229, -0.207717|PG=C01 [X(C10H10O3)]||@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 8 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 12:49:08 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.9210520137,0.0471587177,0.4261423831 C,0,0.3011963938,0.7112876574,-1.0781743154 H,0,-0.0366962291,1.3480924809,-1.8598048661 C,0,0.3405941332,-0.6610715245,-1.0997472764 H,0,0.0387369788,-1.2914674919,-1.9010453724 C,0,1.4167286354,-1.1029199206,-0.182623786 C,0,1.3518055174,1.1849288714,-0.147217116 O,0,1.8301802529,-2.1903242634,0.0732996605 O,0,1.7032472191,2.2856545499,0.1422087974 C,0,-1.3824336744,-1.4068190109,0.1606636991 C,0,-2.3355279972,-0.7576196673,-0.5789992409 C,0,-2.3749055861,0.6392514737,-0.5569090751 C,0,-1.4589221375,1.3174099904,0.2034894251 H,0,-1.2241829682,-2.4607767784,0.0281894785 H,0,-2.8843881967,-1.2878525947,-1.3334919588 H,0,-2.9535371935,1.1613040501,-1.294676113 H,0,-1.3606261423,2.3823074289,0.104659568 C,0,-0.9508771505,-0.832063796,1.4986153544 H,0,0.0156897211,-1.2085020441,1.7957377333 H,0,-1.6604434265,-1.2079886228,2.2279623472 C,0,-0.9942247304,0.7259632099,1.5230181605 H,0,-0.0496058389,1.1460504908,1.8318615729 H,0,-1.7224144541,1.0389152236,2.2636382102 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.3955 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0633 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3731 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4815 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.2601 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0633 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4814 calculate D2E/DX2 analytically ! ! R9 R(4,10) 2.2613 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.1912 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1912 calculate D2E/DX2 analytically ! ! R12 R(8,19) 2.6876 calculate D2E/DX2 analytically ! ! R13 R(9,22) 2.6881 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.37 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.074 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.5188 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3976 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0732 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3701 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(13,17) 1.074 calculate D2E/DX2 analytically ! ! R22 R(13,21) 1.5189 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.079 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0848 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5588 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.079 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0848 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 110.1982 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 126.5936 calculate D2E/DX2 analytically ! ! A3 A(3,2,7) 119.7231 calculate D2E/DX2 analytically ! ! A4 A(3,2,13) 90.5025 calculate D2E/DX2 analytically ! ! A5 A(4,2,7) 108.0027 calculate D2E/DX2 analytically ! ! A6 A(4,2,13) 107.4153 calculate D2E/DX2 analytically ! ! A7 A(7,2,13) 96.3261 calculate D2E/DX2 analytically ! ! A8 A(2,4,5) 126.6016 calculate D2E/DX2 analytically ! ! A9 A(2,4,6) 108.0129 calculate D2E/DX2 analytically ! ! A10 A(2,4,10) 107.3968 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 119.7328 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 90.4704 calculate D2E/DX2 analytically ! ! A13 A(6,4,10) 96.3199 calculate D2E/DX2 analytically ! ! A14 A(1,6,4) 106.6654 calculate D2E/DX2 analytically ! ! A15 A(1,6,8) 122.2186 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 131.1061 calculate D2E/DX2 analytically ! ! A17 A(1,7,2) 106.667 calculate D2E/DX2 analytically ! ! A18 A(1,7,9) 122.2249 calculate D2E/DX2 analytically ! ! A19 A(2,7,9) 131.098 calculate D2E/DX2 analytically ! ! A20 A(6,8,19) 64.5238 calculate D2E/DX2 analytically ! ! A21 A(7,9,22) 64.4429 calculate D2E/DX2 analytically ! ! A22 A(4,10,11) 94.1795 calculate D2E/DX2 analytically ! ! A23 A(4,10,14) 98.1989 calculate D2E/DX2 analytically ! ! A24 A(4,10,18) 98.6099 calculate D2E/DX2 analytically ! ! A25 A(11,10,14) 120.0625 calculate D2E/DX2 analytically ! ! A26 A(11,10,18) 119.6013 calculate D2E/DX2 analytically ! ! A27 A(14,10,18) 115.9874 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 118.9916 calculate D2E/DX2 analytically ! ! A29 A(10,11,15) 120.0829 calculate D2E/DX2 analytically ! ! A30 A(12,11,15) 119.3757 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 118.9897 calculate D2E/DX2 analytically ! ! A32 A(11,12,16) 119.376 calculate D2E/DX2 analytically ! ! A33 A(13,12,16) 120.0822 calculate D2E/DX2 analytically ! ! A34 A(2,13,12) 94.1969 calculate D2E/DX2 analytically ! ! A35 A(2,13,17) 98.1899 calculate D2E/DX2 analytically ! ! A36 A(2,13,21) 98.6247 calculate D2E/DX2 analytically ! ! A37 A(12,13,17) 120.06 calculate D2E/DX2 analytically ! ! A38 A(12,13,21) 119.6018 calculate D2E/DX2 analytically ! ! A39 A(17,13,21) 115.9798 calculate D2E/DX2 analytically ! ! A40 A(10,18,19) 111.4134 calculate D2E/DX2 analytically ! ! A41 A(10,18,20) 105.9791 calculate D2E/DX2 analytically ! ! A42 A(10,18,21) 112.5896 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 106.2547 calculate D2E/DX2 analytically ! ! A44 A(19,18,21) 111.6724 calculate D2E/DX2 analytically ! ! A45 A(20,18,21) 108.521 calculate D2E/DX2 analytically ! ! A46 A(8,19,18) 123.7629 calculate D2E/DX2 analytically ! ! A47 A(13,21,18) 112.5887 calculate D2E/DX2 analytically ! ! A48 A(13,21,22) 111.4028 calculate D2E/DX2 analytically ! ! A49 A(13,21,23) 105.9872 calculate D2E/DX2 analytically ! ! A50 A(18,21,22) 111.6713 calculate D2E/DX2 analytically ! ! A51 A(18,21,23) 108.5242 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 106.2572 calculate D2E/DX2 analytically ! ! A53 A(9,22,21) 123.7807 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,4) -6.7077 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,8) 174.3226 calculate D2E/DX2 analytically ! ! D3 D(6,1,7,2) 6.7299 calculate D2E/DX2 analytically ! ! D4 D(6,1,7,9) -174.3047 calculate D2E/DX2 analytically ! ! D5 D(3,2,4,5) -0.0277 calculate D2E/DX2 analytically ! ! D6 D(3,2,4,6) 152.9876 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,10) -104.1163 calculate D2E/DX2 analytically ! ! D8 D(7,2,4,5) -152.978 calculate D2E/DX2 analytically ! ! D9 D(7,2,4,6) 0.0373 calculate D2E/DX2 analytically ! ! D10 D(7,2,4,10) 102.9334 calculate D2E/DX2 analytically ! ! D11 D(13,2,4,5) 104.1155 calculate D2E/DX2 analytically ! ! D12 D(13,2,4,6) -102.8692 calculate D2E/DX2 analytically ! ! D13 D(13,2,4,10) 0.0269 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,1) -159.205 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,9) 21.9565 calculate D2E/DX2 analytically ! ! D16 D(4,2,7,1) -4.0672 calculate D2E/DX2 analytically ! ! D17 D(4,2,7,9) 177.0942 calculate D2E/DX2 analytically ! ! D18 D(13,2,7,1) 106.5826 calculate D2E/DX2 analytically ! ! D19 D(13,2,7,9) -72.2559 calculate D2E/DX2 analytically ! ! D20 D(3,2,13,12) 71.003 calculate D2E/DX2 analytically ! ! D21 D(3,2,13,17) -50.1945 calculate D2E/DX2 analytically ! ! D22 D(3,2,13,21) -168.1936 calculate D2E/DX2 analytically ! ! D23 D(4,2,13,12) -57.8665 calculate D2E/DX2 analytically ! ! D24 D(4,2,13,17) -179.064 calculate D2E/DX2 analytically ! ! D25 D(4,2,13,21) 62.9369 calculate D2E/DX2 analytically ! ! D26 D(7,2,13,12) -169.0077 calculate D2E/DX2 analytically ! ! D27 D(7,2,13,17) 69.7948 calculate D2E/DX2 analytically ! ! D28 D(7,2,13,21) -48.2043 calculate D2E/DX2 analytically ! ! D29 D(2,4,6,1) 4.0053 calculate D2E/DX2 analytically ! ! D30 D(2,4,6,8) -177.1514 calculate D2E/DX2 analytically ! ! D31 D(5,4,6,1) 159.2023 calculate D2E/DX2 analytically ! ! D32 D(5,4,6,8) -21.9545 calculate D2E/DX2 analytically ! ! D33 D(10,4,6,1) -106.6247 calculate D2E/DX2 analytically ! ! D34 D(10,4,6,8) 72.2186 calculate D2E/DX2 analytically ! ! D35 D(2,4,10,11) 57.8193 calculate D2E/DX2 analytically ! ! D36 D(2,4,10,14) 179.0172 calculate D2E/DX2 analytically ! ! D37 D(2,4,10,18) -62.9771 calculate D2E/DX2 analytically ! ! D38 D(5,4,10,11) -71.0409 calculate D2E/DX2 analytically ! ! D39 D(5,4,10,14) 50.157 calculate D2E/DX2 analytically ! ! D40 D(5,4,10,18) 168.1627 calculate D2E/DX2 analytically ! ! D41 D(6,4,10,11) 168.9647 calculate D2E/DX2 analytically ! ! D42 D(6,4,10,14) -69.8374 calculate D2E/DX2 analytically ! ! D43 D(6,4,10,18) 48.1683 calculate D2E/DX2 analytically ! ! D44 D(1,6,8,19) 81.9228 calculate D2E/DX2 analytically ! ! D45 D(4,6,8,19) -96.7673 calculate D2E/DX2 analytically ! ! D46 D(1,7,9,22) -81.8748 calculate D2E/DX2 analytically ! ! D47 D(2,7,9,22) 96.8099 calculate D2E/DX2 analytically ! ! D48 D(6,8,19,18) 53.2043 calculate D2E/DX2 analytically ! ! D49 D(7,9,22,21) -53.3345 calculate D2E/DX2 analytically ! ! D50 D(4,10,11,12) -67.4418 calculate D2E/DX2 analytically ! ! D51 D(4,10,11,15) 98.2772 calculate D2E/DX2 analytically ! ! D52 D(14,10,11,12) -169.4184 calculate D2E/DX2 analytically ! ! D53 D(14,10,11,15) -3.6994 calculate D2E/DX2 analytically ! ! D54 D(18,10,11,12) 34.924 calculate D2E/DX2 analytically ! ! D55 D(18,10,11,15) -159.357 calculate D2E/DX2 analytically ! ! D56 D(4,10,18,19) -59.3916 calculate D2E/DX2 analytically ! ! D57 D(4,10,18,20) -174.545 calculate D2E/DX2 analytically ! ! D58 D(4,10,18,21) 66.9646 calculate D2E/DX2 analytically ! ! D59 D(11,10,18,19) -159.2257 calculate D2E/DX2 analytically ! ! D60 D(11,10,18,20) 85.6209 calculate D2E/DX2 analytically ! ! D61 D(11,10,18,21) -32.8695 calculate D2E/DX2 analytically ! ! D62 D(14,10,18,19) 44.1568 calculate D2E/DX2 analytically ! ! D63 D(14,10,18,20) -70.9966 calculate D2E/DX2 analytically ! ! D64 D(14,10,18,21) 170.513 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,13) 0.0187 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,16) 165.8298 calculate D2E/DX2 analytically ! ! D67 D(15,11,12,13) -165.8027 calculate D2E/DX2 analytically ! ! D68 D(15,11,12,16) 0.0084 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,2) 67.4588 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,17) 169.4348 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,21) -34.9348 calculate D2E/DX2 analytically ! ! D72 D(16,12,13,2) -98.25 calculate D2E/DX2 analytically ! ! D73 D(16,12,13,17) 3.726 calculate D2E/DX2 analytically ! ! D74 D(16,12,13,21) 159.3565 calculate D2E/DX2 analytically ! ! D75 D(2,13,21,18) -67.0337 calculate D2E/DX2 analytically ! ! D76 D(2,13,21,22) 59.3118 calculate D2E/DX2 analytically ! ! D77 D(2,13,21,23) 174.4674 calculate D2E/DX2 analytically ! ! D78 D(12,13,21,18) 32.8299 calculate D2E/DX2 analytically ! ! D79 D(12,13,21,22) 159.1754 calculate D2E/DX2 analytically ! ! D80 D(12,13,21,23) -85.669 calculate D2E/DX2 analytically ! ! D81 D(17,13,21,18) -170.5776 calculate D2E/DX2 analytically ! ! D82 D(17,13,21,22) -44.2322 calculate D2E/DX2 analytically ! ! D83 D(17,13,21,23) 70.9235 calculate D2E/DX2 analytically ! ! D84 D(10,18,19,8) 22.7212 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,8) 137.7044 calculate D2E/DX2 analytically ! ! D86 D(21,18,19,8) -104.1371 calculate D2E/DX2 analytically ! ! D87 D(10,18,21,13) 0.0289 calculate D2E/DX2 analytically ! ! D88 D(10,18,21,22) -126.1722 calculate D2E/DX2 analytically ! ! D89 D(10,18,21,23) 117.0298 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,13) 126.2459 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 0.0448 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -116.7532 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,13) -116.9605 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 116.8384 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) 0.0404 calculate D2E/DX2 analytically ! ! D96 D(13,21,22,9) -22.5758 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,9) 104.2721 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,9) -137.5647 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.921052 0.047159 0.426142 2 6 0 0.301196 0.711288 -1.078174 3 1 0 -0.036696 1.348092 -1.859805 4 6 0 0.340594 -0.661072 -1.099747 5 1 0 0.038737 -1.291467 -1.901045 6 6 0 1.416729 -1.102920 -0.182624 7 6 0 1.351806 1.184929 -0.147217 8 8 0 1.830180 -2.190324 0.073300 9 8 0 1.703247 2.285655 0.142209 10 6 0 -1.382434 -1.406819 0.160664 11 6 0 -2.335528 -0.757620 -0.578999 12 6 0 -2.374906 0.639251 -0.556909 13 6 0 -1.458922 1.317410 0.203489 14 1 0 -1.224183 -2.460777 0.028189 15 1 0 -2.884388 -1.287853 -1.333492 16 1 0 -2.953537 1.161304 -1.294676 17 1 0 -1.360626 2.382307 0.104660 18 6 0 -0.950877 -0.832064 1.498615 19 1 0 0.015690 -1.208502 1.795738 20 1 0 -1.660443 -1.207989 2.227962 21 6 0 -0.994225 0.725963 1.523018 22 1 0 -0.049606 1.146050 1.831862 23 1 0 -1.722414 1.038915 2.263638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308239 0.000000 3 H 3.278835 1.063315 0.000000 4 C 2.308198 1.373094 2.181003 0.000000 5 H 3.278846 2.181062 2.640960 1.063295 0.000000 6 C 1.395571 2.310362 3.306485 1.481354 2.210743 7 C 1.395458 1.481485 2.210773 2.310320 3.306448 8 O 2.266955 3.476066 4.443255 2.435882 2.813406 9 O 2.266919 2.435921 2.813269 3.475985 4.443116 10 C 3.619053 2.975854 3.671899 2.261327 2.506726 11 C 4.447072 3.059278 3.370329 2.728027 2.769465 12 C 4.446596 2.727348 2.768974 3.059322 3.370467 13 C 3.617643 2.260103 2.506163 2.975075 3.671279 14 H 4.042352 3.689555 4.413857 2.638126 2.585382 15 H 5.288745 3.769575 3.915937 3.293631 2.977716 16 H 5.288115 3.292822 2.976948 3.769662 3.916309 17 H 4.040505 2.636865 2.584862 3.688753 4.413354 18 C 3.189233 3.254146 4.107042 2.906652 3.570445 19 H 2.661368 3.467921 4.461156 2.964638 3.697786 20 H 4.201078 4.296765 5.087234 3.921342 4.465746 21 C 3.187907 2.905948 3.570350 3.253384 4.106245 22 H 2.658402 2.963172 3.697214 3.465873 4.459136 23 H 4.199383 3.920466 4.465425 4.296315 5.086937 6 7 8 9 10 6 C 0.000000 7 C 2.289044 0.000000 8 O 1.191171 3.416109 0.000000 9 O 3.416145 1.191166 4.478308 0.000000 10 C 2.836461 3.779949 3.307930 4.812081 0.000000 11 C 3.788902 4.190031 4.453230 5.108166 1.370018 12 C 4.189480 3.788666 5.107486 4.453172 2.384600 13 C 3.778419 2.835619 4.810337 3.307653 2.725639 14 H 2.977017 4.467399 3.066645 5.577765 1.073974 15 H 4.456266 5.046507 5.002067 5.999504 2.121915 16 H 5.046047 4.455693 5.999060 5.001444 3.343895 17 H 4.465763 2.975642 5.575947 3.065627 3.789603 18 C 2.916417 3.475539 3.407444 4.313280 1.518782 19 H 2.426514 3.359880 2.687591 4.217954 2.160450 20 H 3.910365 4.521192 4.218057 5.279235 2.095363 21 C 3.473719 2.916195 4.310879 3.408171 2.560366 22 H 3.356509 2.425328 4.213969 2.688144 3.329636 23 H 4.519499 3.909523 5.276978 4.217817 3.243409 11 12 13 14 15 11 C 0.000000 12 C 1.397601 0.000000 13 C 2.384633 1.370084 0.000000 14 H 2.122383 3.358077 3.789529 0.000000 15 H 1.073151 2.139248 3.343899 2.446673 0.000000 16 H 2.139252 1.073151 2.121967 4.226122 2.450440 17 H 3.358119 2.122423 1.073981 4.845609 4.226134 18 C 2.497856 2.901346 2.560410 2.211234 3.459341 19 H 3.372076 3.829371 3.330160 2.495937 4.267180 20 H 2.921918 3.417347 3.242952 2.568813 3.766746 21 C 2.901481 2.497978 1.518851 3.527422 3.973389 22 H 3.829053 3.371956 2.160355 4.200246 4.896870 23 H 3.418192 2.922493 2.095519 4.182500 4.438849 16 17 18 19 20 16 H 0.000000 17 H 2.446703 0.000000 18 C 3.973240 3.527491 0.000000 19 H 4.897239 4.200941 1.078999 0.000000 20 H 4.437862 4.181929 1.084781 1.730965 0.000000 21 C 3.459455 2.211214 1.558821 2.199195 2.163553 22 H 4.267117 2.496063 2.199154 2.355735 2.879791 23 H 3.767259 2.568420 2.163583 2.879379 2.248041 21 22 23 21 C 0.000000 22 H 1.078964 0.000000 23 H 1.084766 1.730953 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.967208 0.001277 0.392607 2 6 0 -0.386293 -0.686838 -1.142051 3 1 0 -0.076947 -1.321246 -1.937331 4 6 0 -0.385627 0.686255 -1.142705 5 1 0 -0.075319 1.319713 -1.938341 6 6 0 -1.436890 1.145292 -0.205399 7 6 0 -1.438764 -1.143751 -0.204856 8 8 0 -1.815025 2.240272 0.071944 9 8 0 -1.818778 -2.238035 0.072646 10 6 0 1.374023 1.362104 0.106478 11 6 0 2.298414 0.696715 -0.654909 12 6 0 2.297014 -0.700884 -0.654102 13 6 0 1.370983 -1.363533 0.107800 14 1 0 1.245173 2.422128 -0.008268 15 1 0 2.853236 1.222142 -1.408402 16 1 0 2.850890 -1.228296 -1.406904 17 1 0 1.240235 -2.423478 -0.005588 18 6 0 0.942356 0.779864 1.441153 19 1 0 -0.008987 1.179777 1.756201 20 1 0 1.671627 1.123761 2.166859 21 6 0 0.940219 -0.778956 1.441825 22 1 0 -0.012439 -1.175955 1.756464 23 1 0 1.668009 -1.124277 2.168318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022433 0.9009493 0.6866200 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2968524667 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\end_altered_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591195 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.83D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.52D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.64D-10 2.77D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.26D-11 6.45D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.67D-13 2.54D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.57D-14 5.38D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 40 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.32D+00 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.51D-02 6.80D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.56D-03 1.84D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-04 2.31D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.65D-06 2.59D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-08 2.10D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-10 2.11D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.16D-13 1.29D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.61D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 473 with 72 vectors. Isotropic polarizability for W= 0.000000 96.30 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) (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) (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) (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 -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22300 -11.22230 -11.22168 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11762 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94136 -0.87697 -0.84842 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73201 -0.70684 -0.69605 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63647 -0.63098 -0.61805 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51824 -0.51784 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28344 0.28733 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35536 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38938 0.40578 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49055 0.56541 0.57762 0.64788 Alpha virt. eigenvalues -- 0.67557 0.68332 0.72615 0.83611 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90479 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00143 1.01704 1.03183 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07855 1.07983 1.10522 1.11755 Alpha virt. eigenvalues -- 1.13162 1.16326 1.18562 1.21675 1.23286 Alpha virt. eigenvalues -- 1.26239 1.26631 1.29434 1.29751 1.30149 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34171 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42168 1.43183 1.50875 1.54294 Alpha virt. eigenvalues -- 1.60818 1.64328 1.70223 1.76961 1.77252 Alpha virt. eigenvalues -- 1.82424 1.88870 1.90565 1.93182 1.93626 Alpha virt. eigenvalues -- 1.96265 1.96586 2.00682 2.02863 2.09144 Alpha virt. eigenvalues -- 2.14255 2.16493 2.32314 2.43098 2.51574 Alpha virt. eigenvalues -- 2.64002 3.29741 3.57298 3.74205 3.96337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.640050 -0.104362 0.001395 -0.104371 0.001395 0.185120 2 C -0.104362 5.966879 0.395173 0.187421 -0.024576 -0.075644 3 H 0.001395 0.395173 0.378484 -0.024587 -0.000122 0.002257 4 C -0.104371 0.187421 -0.024587 5.966674 0.395168 0.145254 5 H 0.001395 -0.024576 -0.000122 0.395168 0.378419 -0.025842 6 C 0.185120 -0.075644 0.002257 0.145254 -0.025842 4.406580 7 C 0.185049 0.145189 -0.025843 -0.075607 0.002257 -0.082154 8 O -0.045008 0.003662 -0.000003 -0.082101 -0.000913 0.565228 9 O -0.045011 -0.082100 -0.000910 0.003663 -0.000003 -0.001273 10 C -0.000440 -0.019589 0.000604 0.046101 -0.009568 -0.005665 11 C -0.000014 -0.030586 -0.000014 -0.026752 -0.005083 0.000027 12 C -0.000014 -0.026829 -0.005102 -0.030604 -0.000015 0.000285 13 C -0.000444 0.046060 -0.009619 -0.019672 0.000603 0.001201 14 H 0.000022 0.000444 -0.000007 -0.009895 0.000216 0.000759 15 H 0.000000 -0.000005 0.000000 0.000893 0.000138 -0.000020 16 H 0.000000 0.000893 0.000138 -0.000005 0.000000 0.000002 17 H 0.000022 -0.009938 0.000215 0.000447 -0.000007 -0.000021 18 C 0.000844 -0.002599 0.000012 -0.015540 0.000204 -0.018079 19 H 0.000573 0.000567 -0.000008 -0.004765 0.000034 0.002842 20 H 0.000026 -0.000019 0.000001 0.001201 0.000001 0.000035 21 C 0.000846 -0.015616 0.000206 -0.002614 0.000012 0.002127 22 H 0.000602 -0.004782 0.000035 0.000575 -0.000008 -0.000186 23 H 0.000026 0.001203 0.000001 -0.000019 0.000001 0.000004 7 8 9 10 11 12 1 O 0.185049 -0.045008 -0.045011 -0.000440 -0.000014 -0.000014 2 C 0.145189 0.003662 -0.082100 -0.019589 -0.030586 -0.026829 3 H -0.025843 -0.000003 -0.000910 0.000604 -0.000014 -0.005102 4 C -0.075607 -0.082101 0.003663 0.046101 -0.026752 -0.030604 5 H 0.002257 -0.000913 -0.000003 -0.009568 -0.005083 -0.000015 6 C -0.082154 0.565228 -0.001273 -0.005665 0.000027 0.000285 7 C 4.406670 -0.001272 0.565254 0.001195 0.000286 0.000026 8 O -0.001272 8.142193 -0.000001 -0.000238 0.000031 0.000002 9 O 0.565254 -0.000001 8.142111 0.000001 0.000002 0.000031 10 C 0.001195 -0.000238 0.000001 5.465954 0.441577 -0.103379 11 C 0.000286 0.000031 0.000002 0.441577 5.267128 0.421987 12 C 0.000026 0.000002 0.000031 -0.103379 0.421987 5.267080 13 C -0.005710 0.000001 -0.000238 -0.041938 -0.103381 0.441525 14 H -0.000021 0.001404 0.000000 0.397126 -0.036368 0.003160 15 H 0.000002 0.000000 0.000000 -0.036914 0.404823 -0.034950 16 H -0.000020 0.000000 0.000000 0.002528 -0.034950 0.404823 17 H 0.000764 0.000000 0.001412 0.000028 0.003161 -0.036358 18 C 0.002130 -0.002751 0.000035 0.263959 -0.105632 0.009929 19 H -0.000182 0.003024 -0.000009 -0.042809 0.003845 -0.000265 20 H 0.000004 -0.000020 0.000000 -0.053608 -0.001976 0.000169 21 C -0.018060 0.000035 -0.002742 -0.063635 0.009939 -0.105593 22 H 0.002819 -0.000009 0.002993 0.002905 -0.000265 0.003845 23 H 0.000034 0.000000 -0.000020 0.003719 0.000165 -0.001966 13 14 15 16 17 18 1 O -0.000444 0.000022 0.000000 0.000000 0.000022 0.000844 2 C 0.046060 0.000444 -0.000005 0.000893 -0.009938 -0.002599 3 H -0.009619 -0.000007 0.000000 0.000138 0.000215 0.000012 4 C -0.019672 -0.009895 0.000893 -0.000005 0.000447 -0.015540 5 H 0.000603 0.000216 0.000138 0.000000 -0.000007 0.000204 6 C 0.001201 0.000759 -0.000020 0.000002 -0.000021 -0.018079 7 C -0.005710 -0.000021 0.000002 -0.000020 0.000764 0.002130 8 O 0.000001 0.001404 0.000000 0.000000 0.000000 -0.002751 9 O -0.000238 0.000000 0.000000 0.000000 0.001412 0.000035 10 C -0.041938 0.397126 -0.036914 0.002528 0.000028 0.263959 11 C -0.103381 -0.036368 0.404823 -0.034950 0.003161 -0.105632 12 C 0.441525 0.003160 -0.034950 0.404823 -0.036358 0.009929 13 C 5.466530 0.000028 0.002527 -0.036917 0.397106 -0.063628 14 H 0.000028 0.415075 -0.002020 -0.000032 0.000001 -0.033029 15 H 0.002527 -0.002020 0.422458 -0.001636 -0.000032 0.001921 16 H -0.036917 -0.000032 -0.001636 0.422461 -0.002020 -0.000001 17 H 0.397106 0.000001 -0.000032 -0.002020 0.415096 0.002203 18 C -0.063628 -0.033029 0.001921 -0.000001 0.002203 5.494969 19 H 0.002906 -0.000603 -0.000026 0.000001 -0.000038 0.380054 20 H 0.003718 -0.000866 -0.000026 -0.000006 -0.000021 0.396850 21 C 0.263954 0.002202 -0.000001 0.001921 -0.033036 0.219270 22 H -0.042843 -0.000038 0.000001 -0.000026 -0.000599 -0.032880 23 H -0.053565 -0.000021 -0.000006 -0.000026 -0.000872 -0.043397 19 20 21 22 23 1 O 0.000573 0.000026 0.000846 0.000602 0.000026 2 C 0.000567 -0.000019 -0.015616 -0.004782 0.001203 3 H -0.000008 0.000001 0.000206 0.000035 0.000001 4 C -0.004765 0.001201 -0.002614 0.000575 -0.000019 5 H 0.000034 0.000001 0.000012 -0.000008 0.000001 6 C 0.002842 0.000035 0.002127 -0.000186 0.000004 7 C -0.000182 0.000004 -0.018060 0.002819 0.000034 8 O 0.003024 -0.000020 0.000035 -0.000009 0.000000 9 O -0.000009 0.000000 -0.002742 0.002993 -0.000020 10 C -0.042809 -0.053608 -0.063635 0.002905 0.003719 11 C 0.003845 -0.001976 0.009939 -0.000265 0.000165 12 C -0.000265 0.000169 -0.105593 0.003845 -0.001966 13 C 0.002906 0.003718 0.263954 -0.042843 -0.053565 14 H -0.000603 -0.000866 0.002202 -0.000038 -0.000021 15 H -0.000026 -0.000026 -0.000001 0.000001 -0.000006 16 H 0.000001 -0.000006 0.001921 -0.000026 -0.000026 17 H -0.000038 -0.000021 -0.033036 -0.000599 -0.000872 18 C 0.380054 0.396850 0.219270 -0.032880 -0.043397 19 H 0.457484 -0.025165 -0.032864 -0.004041 0.001856 20 H -0.025165 0.472139 -0.043405 0.001860 -0.006038 21 C -0.032864 -0.043405 5.494890 0.380066 0.396838 22 H -0.004041 0.001860 0.380066 0.457515 -0.025156 23 H 0.001856 -0.006038 0.396838 -0.025156 0.472101 Mulliken charges: 1 1 O -0.716308 2 C -0.350848 3 H 0.287692 4 C -0.350864 5 H 0.287687 6 C 0.897163 7 C 0.897191 8 O -0.583264 9 O -0.583195 10 C -0.247913 11 C -0.207951 12 C -0.207785 13 C -0.248202 14 H 0.262463 15 H 0.242871 16 H 0.242871 17 H 0.262485 18 C -0.454846 19 H 0.257589 20 H 0.255147 21 C -0.454740 22 H 0.257619 23 H 0.255138 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.716308 2 C -0.063155 4 C -0.063177 6 C 0.897163 7 C 0.897191 8 O -0.583264 9 O -0.583195 10 C 0.014550 11 C 0.034920 12 C 0.035086 13 C 0.014283 18 C 0.057889 21 C 0.058017 APT charges: 1 1 O -0.869365 2 C -0.089518 3 H 0.039168 4 C -0.090977 5 H 0.039350 6 C 1.222494 7 C 1.222098 8 O -0.765610 9 O -0.765472 10 C -0.059174 11 C -0.094474 12 C -0.094047 13 C -0.060202 14 H 0.038172 15 H 0.058604 16 H 0.058611 17 H 0.038299 18 C 0.048964 19 H 0.028703 20 H 0.008257 21 C 0.049142 22 H 0.028702 23 H 0.008273 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.869365 2 C -0.050349 4 C -0.051628 6 C 1.222494 7 C 1.222098 8 O -0.765610 9 O -0.765472 10 C -0.021002 11 C -0.035870 12 C -0.035436 13 C -0.021903 18 C 0.085924 21 C 0.086117 Electronic spatial extent (au): = 1847.4292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5108 Y= -0.0046 Z= -2.2075 Tot= 5.9365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0084 YY= -84.6385 ZZ= -70.1067 XY= 0.0007 XZ= 2.0895 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7572 YY= -4.3873 ZZ= 10.1445 XY= 0.0007 XZ= 2.0895 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5813 YYY= -0.0605 ZZZ= 1.6718 XYY= 30.7222 XXY= 0.0525 XXZ= -14.3762 XZZ= 0.5407 YZZ= 0.0019 YYZ= -5.9684 XYZ= 0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5132 YYYY= -857.6399 ZZZZ= -408.7495 XXXY= -0.0803 XXXZ= -12.8935 YYYX= 0.0526 YYYZ= 0.0166 ZZZX= -7.5808 ZZZY= -0.0078 XXYY= -375.4107 XXZZ= -245.9111 YYZZ= -186.0780 XXYZ= 0.0271 YYXZ= -0.9429 ZZXY= 0.0034 N-N= 8.242968524667D+02 E-N=-3.065714870948D+03 KE= 6.044422520346D+02 Exact polarizability: 102.626 0.005 111.380 -5.203 0.000 74.906 Approx polarizability: 99.853 0.006 122.586 -7.897 -0.003 70.676 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 --- -647.4237 -1.7128 -0.0005 0.0006 0.0010 0.1319 Low frequencies --- 0.6092 42.4442 131.4415 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.9151937 19.1258619 8.9221373 Diagonal vibrational hyperpolarizability: 322.6196059 -0.0902005 -9.9909695 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 -- -647.4237 42.4441 131.4415 Red. masses -- 7.8761 4.4548 6.9192 Frc consts -- 1.9451 0.0047 0.0704 IR Inten -- 67.5299 0.5154 0.0051 Raman Activ -- 122.9930 0.4898 3.1645 Depolar (P) -- 0.5616 0.7500 0.7500 Depolar (U) -- 0.7192 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.03 0.00 -0.09 0.00 0.00 0.00 0.00 2 6 0.29 -0.11 0.23 0.02 0.02 -0.03 0.02 0.15 -0.04 3 1 -0.21 0.04 -0.10 0.05 0.07 -0.04 0.00 0.20 -0.08 4 6 0.29 0.11 0.23 -0.02 0.02 0.03 -0.02 0.15 0.04 5 1 -0.21 -0.04 -0.10 -0.05 0.07 0.04 0.00 0.20 0.08 6 6 0.03 0.01 0.00 0.00 -0.05 0.08 -0.11 0.06 -0.02 7 6 0.03 -0.01 0.00 0.00 -0.05 -0.08 0.11 0.06 0.02 8 8 -0.02 0.00 0.00 0.01 -0.07 0.18 -0.32 0.01 -0.11 9 8 -0.02 0.00 0.00 -0.01 -0.07 -0.18 0.32 0.01 0.11 10 6 -0.33 -0.09 -0.17 0.11 0.04 -0.11 0.19 -0.04 0.06 11 6 0.04 -0.10 -0.04 0.05 -0.09 -0.07 0.10 -0.14 0.04 12 6 0.04 0.10 -0.04 -0.05 -0.09 0.07 -0.10 -0.14 -0.04 13 6 -0.33 0.09 -0.17 -0.11 0.04 0.11 -0.19 -0.04 -0.06 14 1 -0.13 -0.06 -0.07 0.17 0.04 -0.20 0.35 -0.02 0.09 15 1 0.21 0.00 0.15 0.07 -0.19 -0.12 0.18 -0.18 0.07 16 1 0.21 0.00 0.15 -0.07 -0.19 0.12 -0.18 -0.18 -0.07 17 1 -0.13 0.06 -0.07 -0.17 0.04 0.20 -0.35 -0.02 -0.09 18 6 -0.01 0.00 0.00 0.11 0.19 -0.05 0.04 -0.03 0.01 19 1 0.02 -0.01 0.10 0.18 0.34 -0.03 0.03 0.01 -0.07 20 1 0.10 0.03 -0.13 0.19 0.14 -0.11 -0.01 -0.08 0.09 21 6 -0.01 0.00 0.00 -0.11 0.19 0.05 -0.04 -0.03 -0.01 22 1 0.02 0.01 0.10 -0.18 0.35 0.02 -0.03 0.01 0.07 23 1 0.10 -0.03 -0.13 -0.19 0.14 0.11 0.01 -0.08 -0.09 4 5 6 A A A Frequencies -- 155.0527 192.6233 230.1428 Red. masses -- 8.9832 13.6537 5.5484 Frc consts -- 0.1272 0.2985 0.1731 IR Inten -- 6.3324 0.2321 0.8699 Raman Activ -- 1.5743 0.1580 2.2010 Depolar (P) -- 0.4319 0.7496 0.7499 Depolar (U) -- 0.6032 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.11 0.00 -0.04 0.60 0.00 0.50 0.00 0.05 0.00 2 6 -0.05 0.00 -0.19 -0.02 0.00 -0.10 -0.04 0.12 -0.06 3 1 -0.05 -0.01 -0.17 -0.09 0.00 -0.13 0.08 0.15 -0.02 4 6 -0.05 0.00 -0.19 -0.02 0.00 -0.10 0.04 0.12 0.06 5 1 -0.05 0.02 -0.17 -0.09 0.00 -0.13 -0.08 0.15 0.02 6 6 0.12 0.01 -0.03 0.13 -0.01 0.04 -0.04 0.07 0.06 7 6 0.12 -0.01 -0.03 0.13 0.01 0.04 0.04 0.07 -0.06 8 8 0.33 0.02 0.19 -0.15 -0.04 -0.23 -0.10 0.05 0.06 9 8 0.33 -0.02 0.19 -0.15 0.04 -0.23 0.10 0.05 -0.06 10 6 -0.18 0.00 -0.02 -0.08 0.00 0.01 -0.23 -0.13 -0.19 11 6 -0.12 0.00 0.05 -0.07 0.00 0.03 -0.10 -0.10 -0.09 12 6 -0.12 0.00 0.05 -0.07 0.00 0.03 0.10 -0.10 0.09 13 6 -0.18 0.00 -0.02 -0.08 0.00 0.01 0.23 -0.13 0.19 14 1 -0.20 -0.01 -0.04 -0.07 0.00 0.00 -0.25 -0.14 -0.23 15 1 -0.07 0.00 0.08 -0.05 0.00 0.04 -0.16 -0.12 -0.15 16 1 -0.07 0.00 0.08 -0.05 0.00 0.04 0.16 -0.12 0.15 17 1 -0.20 0.01 -0.04 -0.08 0.00 0.01 0.25 -0.14 0.22 18 6 -0.23 0.00 -0.03 -0.12 0.00 0.00 -0.08 -0.05 -0.09 19 1 -0.22 0.02 -0.04 -0.12 -0.02 0.01 -0.09 -0.12 -0.04 20 1 -0.24 -0.01 -0.02 -0.12 0.00 0.00 -0.05 0.10 -0.20 21 6 -0.23 0.00 -0.03 -0.12 0.00 0.00 0.08 -0.05 0.09 22 1 -0.22 -0.02 -0.04 -0.12 0.02 0.01 0.09 -0.13 0.04 23 1 -0.24 0.01 -0.02 -0.12 0.01 0.00 0.05 0.10 0.20 7 8 9 A A A Frequencies -- 263.2810 265.2264 403.2949 Red. masses -- 1.9110 3.7204 3.4718 Frc consts -- 0.0780 0.1542 0.3327 IR Inten -- 0.0324 3.6589 5.7822 Raman Activ -- 0.8108 4.9040 12.2004 Depolar (P) -- 0.7498 0.7459 0.4465 Depolar (U) -- 0.8570 0.8545 0.6173 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 -0.01 0.00 0.05 -0.05 0.00 0.04 2 6 -0.01 0.00 -0.02 -0.03 0.00 0.01 0.09 0.01 0.15 3 1 0.00 0.00 -0.01 -0.05 0.00 0.00 0.10 0.00 0.17 4 6 0.02 0.00 0.01 -0.03 0.00 0.02 0.09 -0.01 0.15 5 1 0.00 0.00 0.01 -0.05 0.00 0.01 0.10 0.00 0.17 6 6 0.00 0.00 0.00 -0.03 0.00 0.05 0.03 0.00 0.06 7 6 0.00 0.00 -0.01 -0.03 0.00 0.05 0.03 0.00 0.06 8 8 -0.02 0.01 -0.05 -0.05 -0.01 0.07 0.06 0.04 -0.07 9 8 0.03 0.00 0.04 -0.05 0.02 0.08 0.06 -0.04 -0.07 10 6 -0.05 0.00 0.00 0.06 0.00 -0.09 0.10 0.02 0.04 11 6 -0.06 0.04 -0.04 0.20 0.01 0.07 -0.08 0.00 -0.13 12 6 0.04 0.04 0.03 0.21 0.00 0.08 -0.08 0.00 -0.13 13 6 0.04 0.00 0.01 0.07 0.00 -0.09 0.10 -0.02 0.04 14 1 -0.11 -0.01 0.01 0.09 0.00 -0.11 0.16 0.03 0.08 15 1 -0.13 0.04 -0.10 0.37 0.01 0.20 -0.21 0.01 -0.22 16 1 0.09 0.04 0.07 0.40 0.00 0.22 -0.21 -0.01 -0.22 17 1 0.10 -0.01 0.00 0.11 -0.01 -0.11 0.16 -0.03 0.08 18 6 0.17 -0.03 0.06 -0.12 0.00 -0.16 -0.15 -0.01 -0.05 19 1 0.31 0.12 0.31 -0.13 0.02 -0.24 -0.20 0.00 -0.25 20 1 0.42 -0.23 -0.11 -0.20 -0.04 -0.06 -0.32 -0.01 0.13 21 6 -0.15 -0.03 -0.04 -0.15 0.00 -0.17 -0.15 0.01 -0.05 22 1 -0.29 0.13 -0.28 -0.19 0.00 -0.30 -0.20 0.00 -0.25 23 1 -0.40 -0.23 0.11 -0.28 0.00 -0.04 -0.32 0.01 0.13 10 11 12 A A A Frequencies -- 436.1763 483.7989 588.0766 Red. masses -- 8.3133 6.0042 4.1032 Frc consts -- 0.9319 0.8280 0.8361 IR Inten -- 11.0832 0.3516 0.2497 Raman Activ -- 1.5562 10.4185 5.7874 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.19 0.00 0.22 0.00 0.06 0.00 0.00 -0.03 0.00 2 6 -0.18 0.03 0.07 0.24 -0.04 0.27 -0.02 0.03 -0.02 3 1 -0.23 -0.01 0.08 0.21 -0.19 0.38 0.04 0.06 -0.02 4 6 -0.18 -0.03 0.07 -0.24 -0.04 -0.27 0.02 0.03 0.02 5 1 -0.23 0.01 0.07 -0.21 -0.19 -0.38 -0.04 0.06 0.02 6 6 -0.07 0.01 0.08 -0.13 0.07 -0.14 0.02 -0.02 0.01 7 6 -0.07 -0.01 0.08 0.13 0.07 0.14 -0.02 -0.02 -0.01 8 8 0.22 0.20 -0.24 -0.03 0.04 0.14 0.02 -0.02 -0.03 9 8 0.22 -0.20 -0.24 0.03 0.04 -0.14 -0.02 -0.02 0.03 10 6 -0.07 0.00 -0.06 0.05 0.00 -0.02 0.02 0.03 -0.15 11 6 0.07 0.01 0.10 -0.02 0.02 -0.08 0.20 0.14 0.00 12 6 0.07 -0.01 0.10 0.02 0.02 0.08 -0.20 0.14 0.00 13 6 -0.07 0.00 -0.06 -0.05 0.00 0.02 -0.02 0.03 0.15 14 1 -0.15 -0.02 -0.12 -0.03 -0.01 0.03 -0.03 0.05 0.07 15 1 0.20 -0.01 0.18 -0.05 -0.03 -0.13 0.47 0.06 0.14 16 1 0.20 0.01 0.18 0.05 -0.03 0.13 -0.47 0.06 -0.14 17 1 -0.15 0.02 -0.12 0.03 -0.01 -0.03 0.03 0.05 -0.07 18 6 0.07 0.01 -0.02 0.03 -0.11 -0.04 0.03 -0.15 -0.16 19 1 0.11 0.00 0.11 0.06 -0.06 -0.03 0.08 -0.09 -0.11 20 1 0.17 -0.01 -0.12 0.06 -0.12 -0.06 0.09 -0.09 -0.25 21 6 0.07 -0.01 -0.02 -0.03 -0.11 0.04 -0.03 -0.15 0.16 22 1 0.11 0.00 0.11 -0.06 -0.06 0.03 -0.08 -0.09 0.11 23 1 0.17 0.01 -0.12 -0.06 -0.12 0.06 -0.09 -0.09 0.25 13 14 15 A A A Frequencies -- 619.4147 635.2683 648.8555 Red. masses -- 3.0794 5.8161 4.5369 Frc consts -- 0.6961 1.3829 1.1254 IR Inten -- 0.5143 0.0778 11.1451 Raman Activ -- 3.9469 16.4149 1.2347 Depolar (P) -- 0.7500 0.2756 0.7499 Depolar (U) -- 0.8571 0.4322 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.06 0.00 -0.03 0.00 -0.03 0.00 -0.10 0.00 2 6 -0.05 -0.07 0.05 0.06 0.02 0.05 0.20 0.12 -0.01 3 1 -0.11 -0.19 0.13 0.11 0.00 0.10 0.36 0.28 -0.07 4 6 0.05 -0.07 -0.05 0.06 -0.03 0.05 -0.20 0.12 0.01 5 1 0.11 -0.19 -0.13 0.12 0.00 0.10 -0.36 0.28 0.08 6 6 0.01 0.05 -0.06 0.06 -0.05 0.05 -0.15 -0.09 0.05 7 6 -0.01 0.05 0.06 0.06 0.05 0.05 0.15 -0.09 -0.05 8 8 -0.06 -0.01 0.07 -0.01 -0.07 -0.01 0.12 0.05 -0.09 9 8 0.06 -0.01 -0.07 -0.01 0.07 -0.02 -0.12 0.05 0.09 10 6 -0.12 -0.04 -0.02 -0.03 0.30 -0.02 -0.08 -0.04 0.00 11 6 0.09 -0.04 0.18 -0.15 0.04 0.18 0.02 -0.06 0.12 12 6 -0.09 -0.04 -0.18 -0.15 -0.03 0.18 -0.03 -0.06 -0.12 13 6 0.12 -0.04 0.02 -0.03 -0.30 -0.02 0.08 -0.04 0.00 14 1 -0.02 -0.03 -0.05 -0.10 0.28 -0.14 0.02 -0.03 -0.03 15 1 0.28 0.06 0.39 -0.08 -0.20 0.06 0.13 0.01 0.25 16 1 -0.28 0.06 -0.39 -0.08 0.20 0.06 -0.13 0.01 -0.25 17 1 0.02 -0.03 0.05 -0.10 -0.28 -0.14 -0.02 -0.03 0.03 18 6 0.00 0.07 0.04 0.07 0.06 -0.20 -0.01 0.05 0.03 19 1 0.07 0.10 0.22 0.11 -0.02 0.05 0.04 0.07 0.16 20 1 0.18 0.04 -0.12 0.16 -0.12 -0.22 0.12 0.02 -0.08 21 6 0.00 0.07 -0.04 0.07 -0.06 -0.20 0.01 0.05 -0.03 22 1 -0.07 0.10 -0.22 0.11 0.02 0.05 -0.04 0.07 -0.16 23 1 -0.18 0.04 0.12 0.16 0.12 -0.22 -0.12 0.02 0.08 16 17 18 A A A Frequencies -- 685.7606 791.5462 810.4024 Red. masses -- 10.5918 8.3405 3.4309 Frc consts -- 2.9347 3.0789 1.3276 IR Inten -- 1.7444 20.7632 3.5312 Raman Activ -- 10.3087 0.4409 5.9604 Depolar (P) -- 0.1273 0.7500 0.3478 Depolar (U) -- 0.2259 0.8571 0.5161 Atom AN X Y Z X Y Z X Y Z 1 8 0.21 0.00 -0.13 0.00 -0.03 0.00 -0.04 0.00 -0.13 2 6 0.00 -0.05 0.05 -0.12 0.35 0.15 -0.04 0.03 -0.02 3 1 0.20 0.21 -0.08 -0.03 0.30 0.24 -0.06 0.03 -0.03 4 6 0.00 0.05 0.05 0.12 0.35 -0.15 -0.04 -0.03 -0.02 5 1 0.20 -0.21 -0.08 0.03 0.30 -0.24 -0.06 -0.03 -0.03 6 6 -0.03 0.36 -0.06 0.13 -0.04 -0.28 0.20 0.05 0.19 7 6 -0.03 -0.36 -0.06 -0.13 -0.04 0.28 0.20 -0.05 0.19 8 8 -0.10 0.39 0.09 0.08 -0.21 -0.01 -0.06 0.02 -0.04 9 8 -0.10 -0.39 0.09 -0.08 -0.21 0.01 -0.06 -0.02 -0.04 10 6 0.02 0.11 0.01 -0.04 0.00 0.00 -0.01 -0.06 -0.02 11 6 -0.05 0.00 0.03 -0.04 -0.03 0.01 0.05 0.02 0.03 12 6 -0.05 0.00 0.03 0.04 -0.03 -0.01 0.05 -0.02 0.03 13 6 0.02 -0.11 0.01 0.04 0.00 0.00 -0.01 0.06 -0.02 14 1 0.13 0.13 0.05 0.11 0.03 0.06 -0.37 -0.14 -0.25 15 1 0.03 -0.06 0.04 -0.07 -0.01 0.01 -0.30 0.00 -0.25 16 1 0.03 0.06 0.04 0.06 -0.01 -0.01 -0.30 0.00 -0.25 17 1 0.13 -0.13 0.05 -0.11 0.03 -0.06 -0.37 0.14 -0.25 18 6 0.02 0.02 -0.05 -0.01 0.00 0.01 -0.03 0.01 0.00 19 1 0.00 -0.06 -0.04 0.01 0.00 0.09 0.03 0.09 0.07 20 1 -0.01 -0.01 -0.01 0.07 -0.01 -0.05 0.04 -0.05 -0.04 21 6 0.02 -0.02 -0.05 0.01 0.00 -0.01 -0.03 -0.01 0.00 22 1 0.00 0.06 -0.04 -0.01 0.01 -0.09 0.02 -0.09 0.07 23 1 -0.01 0.01 -0.01 -0.07 -0.01 0.05 0.04 0.05 -0.04 19 20 21 A A A Frequencies -- 819.3809 847.7793 861.3147 Red. masses -- 1.4489 6.5405 3.5397 Frc consts -- 0.5731 2.7697 1.5472 IR Inten -- 131.1621 1.6529 12.2355 Raman Activ -- 7.8790 10.2419 16.5633 Depolar (P) -- 0.2207 0.7500 0.0223 Depolar (U) -- 0.3616 0.8571 0.0436 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.02 2 6 0.02 0.02 0.03 0.14 0.02 0.17 0.02 -0.01 0.00 3 1 0.29 -0.01 0.16 0.33 0.03 0.25 -0.10 0.03 -0.09 4 6 0.02 -0.02 0.03 -0.14 0.02 -0.17 0.02 0.01 0.00 5 1 0.29 0.01 0.16 -0.33 0.03 -0.25 -0.10 -0.03 -0.09 6 6 -0.07 -0.01 -0.06 0.33 0.03 0.26 -0.03 0.00 -0.02 7 6 -0.07 0.01 -0.06 -0.33 0.03 -0.26 -0.03 0.00 -0.02 8 8 0.01 0.00 0.02 -0.07 -0.04 -0.07 0.01 0.00 0.01 9 8 0.01 0.00 0.02 0.07 -0.04 0.07 0.01 0.00 0.01 10 6 -0.01 -0.04 0.01 -0.02 0.04 -0.01 0.03 0.14 -0.10 11 6 0.04 0.02 0.05 -0.04 -0.04 0.02 0.07 0.01 -0.04 12 6 0.04 -0.02 0.05 0.04 -0.04 -0.02 0.07 -0.01 -0.04 13 6 -0.01 0.04 0.01 0.02 0.04 0.01 0.03 -0.14 -0.10 14 1 -0.37 -0.12 -0.21 0.16 0.07 0.04 -0.07 0.11 -0.40 15 1 -0.31 -0.04 -0.25 0.05 -0.01 0.11 -0.05 -0.11 -0.21 16 1 -0.31 0.04 -0.25 -0.05 -0.01 -0.11 -0.05 0.11 -0.21 17 1 -0.37 0.12 -0.21 -0.17 0.07 -0.04 -0.07 -0.11 -0.40 18 6 0.02 0.00 -0.04 -0.04 -0.01 0.00 -0.05 0.21 0.17 19 1 -0.02 -0.05 -0.10 0.00 -0.04 0.16 -0.08 0.21 0.09 20 1 -0.04 0.01 0.02 0.04 -0.01 -0.08 -0.06 0.17 0.19 21 6 0.02 0.00 -0.04 0.04 -0.01 0.00 -0.05 -0.21 0.17 22 1 -0.02 0.05 -0.10 0.00 -0.04 -0.16 -0.09 -0.21 0.09 23 1 -0.04 -0.01 0.02 -0.04 -0.01 0.08 -0.06 -0.17 0.20 22 23 24 A A A Frequencies -- 897.3129 926.2979 937.8726 Red. masses -- 1.1941 7.1374 1.7698 Frc consts -- 0.5665 3.6082 0.9172 IR Inten -- 4.4184 1.1664 0.9747 Raman Activ -- 10.1602 4.0381 16.0169 Depolar (P) -- 0.4458 0.5377 0.7500 Depolar (U) -- 0.6167 0.6993 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.00 0.28 0.00 -0.27 0.00 0.01 0.00 2 6 -0.01 0.02 0.02 -0.27 0.03 0.28 0.05 0.02 0.01 3 1 0.24 -0.02 0.16 -0.15 0.14 0.27 -0.09 0.09 -0.10 4 6 -0.01 -0.02 0.02 -0.27 -0.03 0.28 -0.05 0.02 -0.01 5 1 0.24 0.02 0.16 -0.15 -0.14 0.27 0.09 0.09 0.10 6 6 -0.01 0.00 -0.01 0.01 -0.06 -0.06 0.05 0.01 0.00 7 6 -0.01 0.00 -0.01 0.01 0.06 -0.06 -0.05 0.01 0.00 8 8 0.00 0.00 0.00 0.05 -0.09 -0.03 -0.01 -0.01 0.00 9 8 0.00 0.00 0.00 0.05 0.09 -0.03 0.01 -0.01 0.00 10 6 0.01 -0.02 0.00 -0.01 0.01 -0.03 0.03 -0.11 0.05 11 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.08 0.05 0.02 12 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.08 0.05 -0.02 13 6 0.01 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.12 -0.04 14 1 0.04 -0.02 0.00 -0.09 -0.01 -0.07 -0.50 -0.21 -0.20 15 1 0.05 0.06 0.05 0.19 0.03 0.13 -0.16 0.06 -0.14 16 1 0.05 -0.06 0.05 0.19 -0.03 0.13 0.16 0.06 0.14 17 1 0.04 0.02 -0.01 -0.08 0.01 -0.07 0.50 -0.21 0.20 18 6 -0.07 0.02 0.00 0.03 0.01 0.02 0.04 0.04 -0.01 19 1 0.15 0.34 0.28 -0.07 -0.11 -0.11 0.01 0.09 -0.17 20 1 0.27 -0.26 -0.21 -0.11 0.14 0.10 -0.06 0.09 0.07 21 6 -0.07 -0.02 0.00 0.03 -0.01 0.02 -0.04 0.04 0.01 22 1 0.15 -0.34 0.28 -0.07 0.11 -0.11 -0.01 0.09 0.18 23 1 0.27 0.26 -0.21 -0.11 -0.14 0.10 0.06 0.09 -0.07 25 26 27 A A A Frequencies -- 952.8268 973.9050 1009.9033 Red. masses -- 2.3856 1.2461 7.6792 Frc consts -- 1.2761 0.6964 4.6145 IR Inten -- 3.4045 21.5764 101.7155 Raman Activ -- 1.4830 23.2867 0.1496 Depolar (P) -- 0.7500 0.5497 0.7500 Depolar (U) -- 0.8571 0.7094 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 -0.02 0.00 0.01 0.00 0.55 0.00 2 6 -0.01 0.01 0.01 0.00 0.02 -0.03 0.14 -0.04 -0.14 3 1 0.07 -0.02 0.06 0.46 -0.09 0.26 0.27 0.25 -0.33 4 6 0.01 0.01 -0.01 0.00 -0.02 -0.03 -0.14 -0.04 0.14 5 1 -0.07 -0.02 -0.06 0.46 0.09 0.26 -0.27 0.25 0.33 6 6 0.00 0.00 0.00 0.03 0.01 0.03 0.00 -0.12 -0.04 7 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.00 -0.12 0.04 8 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 9 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 10 6 0.00 0.07 -0.09 -0.02 0.01 -0.04 0.00 0.03 -0.02 11 6 0.10 -0.01 -0.04 -0.03 0.02 -0.04 -0.01 -0.01 -0.01 12 6 -0.10 -0.01 0.04 -0.03 -0.02 -0.04 0.01 -0.01 0.01 13 6 0.00 0.07 0.09 -0.02 -0.01 -0.04 0.00 0.03 0.02 14 1 -0.22 0.02 -0.33 -0.09 0.00 -0.07 0.05 0.04 0.01 15 1 0.12 -0.20 -0.16 0.27 0.07 0.21 0.09 -0.03 0.05 16 1 -0.12 -0.20 0.16 0.27 -0.07 0.21 -0.09 -0.03 -0.05 17 1 0.22 0.02 0.33 -0.09 0.00 -0.07 -0.05 0.04 -0.01 18 6 -0.03 -0.02 0.19 0.02 0.00 0.04 -0.01 -0.01 0.01 19 1 -0.11 -0.21 0.18 -0.07 -0.14 -0.05 -0.01 -0.02 0.03 20 1 -0.08 -0.12 0.28 -0.09 0.16 0.06 0.01 -0.03 0.00 21 6 0.03 -0.02 -0.19 0.02 0.00 0.04 0.01 -0.01 -0.01 22 1 0.11 -0.21 -0.18 -0.07 0.14 -0.05 0.01 -0.02 -0.03 23 1 0.08 -0.12 -0.28 -0.09 -0.16 0.06 -0.01 -0.03 0.00 28 29 30 A A A Frequencies -- 1066.0807 1067.3627 1097.1592 Red. masses -- 2.6865 1.7610 2.2152 Frc consts -- 1.7989 1.1820 1.5711 IR Inten -- 7.2049 4.6953 22.3315 Raman Activ -- 10.1476 14.9279 2.8587 Depolar (P) -- 0.2234 0.7500 0.7500 Depolar (U) -- 0.3652 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 0.04 0.00 2 6 -0.02 -0.01 -0.01 -0.09 0.03 0.03 -0.05 0.01 0.01 3 1 0.10 -0.09 0.10 0.41 -0.18 0.41 0.14 -0.10 0.18 4 6 -0.02 0.01 -0.01 0.10 0.03 -0.03 0.05 0.01 -0.01 5 1 0.09 0.09 0.10 -0.41 -0.18 -0.41 -0.14 -0.10 -0.18 6 6 0.01 0.00 0.02 -0.06 -0.05 0.07 -0.04 -0.03 0.03 7 6 0.01 0.00 0.01 0.06 -0.05 -0.07 0.04 -0.03 -0.03 8 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.01 -0.14 -0.01 0.00 -0.07 0.02 0.01 0.11 0.02 11 6 -0.08 -0.12 0.08 0.02 0.04 -0.04 0.02 -0.05 0.15 12 6 -0.08 0.12 0.08 -0.02 0.03 0.04 -0.02 -0.05 -0.15 13 6 0.01 0.13 -0.01 0.00 -0.07 -0.02 -0.01 0.11 -0.02 14 1 0.43 -0.10 -0.13 0.03 -0.05 0.13 -0.18 0.06 -0.19 15 1 -0.11 -0.13 0.07 0.07 0.08 0.03 -0.46 -0.12 -0.26 16 1 -0.11 0.13 0.07 -0.07 0.07 -0.03 0.46 -0.12 0.26 17 1 0.43 0.10 -0.13 -0.04 -0.06 -0.13 0.18 0.07 0.19 18 6 0.04 0.16 -0.05 0.04 0.02 0.03 0.02 -0.04 -0.08 19 1 0.00 0.20 -0.22 -0.01 0.05 -0.17 0.03 -0.05 -0.03 20 1 -0.03 0.25 -0.02 -0.09 0.07 0.14 0.00 -0.07 -0.05 21 6 0.04 -0.16 -0.05 -0.04 0.03 -0.03 -0.02 -0.04 0.08 22 1 0.00 -0.20 -0.21 0.01 0.05 0.17 -0.03 -0.05 0.03 23 1 -0.02 -0.25 -0.02 0.09 0.07 -0.14 0.00 -0.07 0.06 31 32 33 A A A Frequencies -- 1116.5072 1149.0989 1161.0517 Red. masses -- 1.4136 1.5519 2.1294 Frc consts -- 1.0382 1.2074 1.6913 IR Inten -- 2.4915 0.1708 27.5878 Raman Activ -- 2.0288 0.2583 0.7486 Depolar (P) -- 0.6958 0.7492 0.7495 Depolar (U) -- 0.8206 0.8566 0.8568 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 -0.07 0.00 2 6 -0.03 -0.02 -0.01 0.01 -0.02 -0.04 0.03 -0.04 -0.10 3 1 0.14 -0.22 0.21 0.23 0.00 0.03 0.57 0.07 0.03 4 6 -0.02 0.02 -0.01 -0.01 -0.02 0.04 -0.03 -0.04 0.10 5 1 0.14 0.21 0.21 -0.23 0.00 -0.03 -0.56 0.07 -0.03 6 6 0.00 -0.01 0.02 0.02 0.02 -0.03 0.08 0.08 -0.10 7 6 0.00 0.01 0.02 -0.02 0.02 0.03 -0.08 0.08 0.10 8 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 10 6 -0.04 0.03 -0.07 -0.01 -0.06 -0.01 -0.02 0.02 -0.02 11 6 0.05 -0.01 0.04 0.09 0.04 0.00 -0.03 -0.02 0.03 12 6 0.05 0.01 0.04 -0.09 0.04 0.00 0.03 -0.02 -0.03 13 6 -0.04 -0.03 -0.07 0.01 -0.06 0.00 0.02 0.02 0.02 14 1 0.39 0.11 0.15 0.28 0.00 0.20 0.01 0.02 -0.04 15 1 -0.24 -0.14 -0.27 -0.30 -0.03 -0.34 0.02 0.03 0.11 16 1 -0.23 0.14 -0.27 0.30 -0.03 0.34 -0.02 0.03 -0.11 17 1 0.39 -0.11 0.15 -0.28 0.00 -0.20 0.00 0.02 0.04 18 6 -0.02 -0.06 0.03 -0.08 0.02 0.02 0.09 -0.01 0.00 19 1 -0.03 -0.15 0.11 0.00 0.07 0.21 -0.02 -0.09 -0.22 20 1 0.01 0.01 -0.03 0.12 -0.01 -0.16 -0.13 0.05 0.18 21 6 -0.02 0.06 0.03 0.08 0.02 -0.02 -0.09 -0.01 0.00 22 1 -0.03 0.15 0.11 0.00 0.07 -0.21 0.01 -0.09 0.23 23 1 0.01 -0.01 -0.03 -0.12 -0.01 0.16 0.13 0.05 -0.18 34 35 36 A A A Frequencies -- 1166.1661 1182.1434 1189.0937 Red. masses -- 1.5247 1.5743 1.6788 Frc consts -- 1.2217 1.2962 1.3986 IR Inten -- 27.6646 15.4059 2.5879 Raman Activ -- 29.1413 1.6044 8.9060 Depolar (P) -- 0.2225 0.7500 0.4800 Depolar (U) -- 0.3640 0.8571 0.6486 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.00 0.04 0.00 -0.01 0.00 -0.02 0.00 0.02 2 6 -0.02 0.08 0.03 -0.03 0.00 -0.04 -0.02 0.03 0.01 3 1 0.20 0.54 -0.24 0.28 -0.04 0.12 0.14 0.24 -0.09 4 6 -0.02 -0.08 0.03 0.03 0.00 0.04 -0.02 -0.03 0.01 5 1 0.20 -0.54 -0.24 -0.28 -0.03 -0.12 0.13 -0.24 -0.09 6 6 0.04 0.02 -0.04 0.00 0.01 -0.02 0.02 0.01 -0.01 7 6 0.04 -0.02 -0.04 0.00 0.01 0.02 0.02 -0.01 -0.01 8 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 9 8 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 6 0.02 -0.01 -0.05 0.07 0.01 0.07 -0.07 0.00 0.02 11 6 -0.02 -0.04 0.03 -0.03 -0.02 -0.05 0.06 0.10 -0.01 12 6 -0.02 0.04 0.03 0.03 -0.01 0.05 0.06 -0.10 -0.01 13 6 0.02 0.01 -0.05 -0.07 0.01 -0.07 -0.07 0.00 0.02 14 1 0.16 -0.01 -0.14 -0.34 -0.07 -0.20 0.13 0.07 0.38 15 1 -0.01 -0.14 -0.03 0.20 0.01 0.14 -0.18 0.33 -0.04 16 1 -0.01 0.14 -0.03 -0.19 0.02 -0.14 -0.19 -0.33 -0.04 17 1 0.16 0.01 -0.14 0.34 -0.07 0.19 0.14 -0.07 0.39 18 6 -0.01 -0.05 0.03 -0.10 0.00 -0.03 0.01 0.09 -0.03 19 1 -0.01 -0.10 0.08 0.04 0.11 0.24 -0.01 0.04 -0.04 20 1 0.02 -0.02 -0.02 0.16 -0.09 -0.23 0.01 0.24 -0.09 21 6 -0.01 0.05 0.03 0.10 0.00 0.03 0.01 -0.09 -0.03 22 1 -0.01 0.10 0.08 -0.04 0.11 -0.24 -0.01 -0.04 -0.05 23 1 0.02 0.02 -0.02 -0.16 -0.09 0.23 0.01 -0.24 -0.09 37 38 39 A A A Frequencies -- 1294.3200 1303.3247 1317.5005 Red. masses -- 1.2204 2.0896 1.5896 Frc consts -- 1.2046 2.0913 1.6257 IR Inten -- 1.1551 220.7841 115.2784 Raman Activ -- 9.8175 61.1748 10.9191 Depolar (P) -- 0.7500 0.2229 0.2186 Depolar (U) -- 0.8571 0.3646 0.3587 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 -0.08 0.00 0.07 0.05 0.00 -0.05 2 6 0.00 0.00 0.00 -0.07 -0.05 0.02 0.02 0.03 -0.03 3 1 0.01 0.02 -0.02 0.04 -0.10 0.11 0.15 0.21 -0.11 4 6 0.00 0.00 0.00 -0.07 0.05 0.02 0.02 -0.03 -0.03 5 1 -0.01 0.02 0.02 0.04 0.10 0.11 0.15 -0.21 -0.11 6 6 0.01 0.00 0.00 0.12 0.06 -0.10 -0.08 -0.05 0.09 7 6 -0.01 0.00 0.00 0.12 -0.06 -0.10 -0.08 0.05 0.09 8 8 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.01 -0.01 9 8 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.01 -0.01 10 6 -0.05 0.04 0.05 -0.02 0.02 0.03 -0.02 0.00 -0.01 11 6 0.03 -0.04 -0.02 0.03 -0.05 -0.02 0.00 -0.02 0.00 12 6 -0.03 -0.04 0.02 0.03 0.05 -0.02 0.00 0.02 0.00 13 6 0.05 0.04 -0.05 -0.02 -0.02 0.03 -0.02 0.00 -0.01 14 1 -0.29 0.06 0.47 -0.20 0.03 0.32 -0.16 0.03 0.34 15 1 0.17 -0.35 -0.14 0.17 -0.41 -0.17 0.15 -0.34 -0.13 16 1 -0.17 -0.35 0.14 0.17 0.41 -0.17 0.15 0.34 -0.13 17 1 0.29 0.06 -0.47 -0.19 -0.03 0.31 -0.16 -0.03 0.34 18 6 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.01 19 1 0.01 0.03 -0.03 0.04 0.19 -0.14 0.05 0.25 -0.17 20 1 -0.01 0.09 -0.02 -0.02 -0.05 0.05 -0.04 0.04 0.04 21 6 -0.01 0.01 0.01 0.01 -0.02 -0.01 0.01 0.01 0.01 22 1 -0.01 0.03 0.03 0.04 -0.19 -0.14 0.05 -0.25 -0.17 23 1 0.01 0.09 0.02 -0.02 0.06 0.05 -0.04 -0.04 0.04 40 41 42 A A A Frequencies -- 1380.0551 1407.6355 1419.9713 Red. masses -- 1.1121 1.8136 1.0864 Frc consts -- 1.2479 2.1172 1.2907 IR Inten -- 4.9927 21.8825 1.5985 Raman Activ -- 8.5982 31.5770 3.9264 Depolar (P) -- 0.5576 0.2893 0.7499 Depolar (U) -- 0.7159 0.4487 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.00 -0.01 3 1 -0.08 -0.04 0.01 0.17 0.12 -0.06 -0.01 -0.04 0.02 4 6 0.01 -0.01 0.01 -0.02 0.03 -0.02 0.00 0.00 0.01 5 1 -0.08 0.04 0.01 0.17 -0.12 -0.06 0.01 -0.04 -0.02 6 6 -0.01 0.00 0.00 -0.02 -0.02 0.04 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 -0.02 0.02 0.04 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 10 6 0.04 -0.01 0.02 -0.05 0.00 0.09 0.03 0.00 0.02 11 6 0.00 -0.01 -0.01 0.05 -0.07 -0.06 0.00 0.00 -0.01 12 6 0.00 0.01 -0.01 0.05 0.07 -0.06 0.00 0.00 0.01 13 6 0.04 0.01 0.02 -0.05 0.00 0.09 -0.03 0.00 -0.02 14 1 -0.13 -0.03 0.08 0.04 0.00 -0.05 -0.01 -0.01 -0.01 15 1 0.08 -0.17 -0.06 0.07 -0.11 -0.07 -0.02 0.04 0.01 16 1 0.08 0.17 -0.06 0.07 0.11 -0.07 0.02 0.04 0.00 17 1 -0.13 0.03 0.08 0.04 0.00 -0.05 0.01 -0.01 0.02 18 6 -0.04 0.01 -0.01 0.01 0.09 -0.06 0.05 0.01 0.00 19 1 -0.07 -0.23 0.22 -0.10 -0.43 0.30 -0.09 -0.48 0.19 20 1 0.13 0.42 -0.35 -0.04 -0.28 0.16 0.06 0.42 -0.20 21 6 -0.04 -0.01 -0.01 0.01 -0.09 -0.06 -0.05 0.01 0.00 22 1 -0.07 0.23 0.22 -0.09 0.43 0.29 0.09 -0.48 -0.19 23 1 0.13 -0.42 -0.35 -0.04 0.29 0.16 -0.06 0.42 0.20 43 44 45 A A A Frequencies -- 1465.3667 1515.0432 1529.0194 Red. masses -- 1.5289 1.3793 1.4034 Frc consts -- 1.9343 1.8653 1.9331 IR Inten -- 4.8824 7.4913 1.1145 Raman Activ -- 1.6436 0.3270 0.3156 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.23 0.58 -0.28 0.00 0.01 -0.01 -0.01 0.00 0.00 4 6 0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.23 0.58 0.28 0.00 0.01 0.01 0.01 0.00 0.00 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.00 0.02 0.00 0.06 0.02 -0.09 11 6 0.00 0.00 0.00 -0.02 0.01 0.02 0.01 -0.06 0.00 12 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.01 -0.06 0.00 13 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.02 0.09 14 1 -0.01 0.00 -0.02 0.05 0.02 -0.11 -0.27 0.03 0.38 15 1 -0.02 0.03 0.00 0.02 -0.08 -0.02 -0.23 0.42 0.16 16 1 0.02 0.03 0.00 -0.02 -0.08 0.02 0.23 0.42 -0.16 17 1 0.01 0.00 0.02 -0.05 0.02 0.11 0.27 0.03 -0.38 18 6 0.00 0.00 0.00 -0.01 -0.09 0.08 -0.02 0.00 0.04 19 1 -0.01 -0.05 0.02 0.07 0.36 -0.23 -0.01 0.06 -0.02 20 1 0.01 0.02 -0.02 0.06 0.46 -0.24 0.03 0.04 -0.03 21 6 0.00 0.00 0.00 0.01 -0.09 -0.08 0.02 0.00 -0.04 22 1 0.01 -0.05 -0.02 -0.07 0.36 0.23 0.01 0.06 0.02 23 1 -0.01 0.02 0.02 -0.06 0.46 0.24 -0.03 0.04 0.02 46 47 48 A A A Frequencies -- 1545.5867 1600.9161 1655.5459 Red. masses -- 2.3407 1.7031 3.6757 Frc consts -- 3.2945 2.5718 5.9358 IR Inten -- 31.3294 4.0288 7.2356 Raman Activ -- 92.8844 5.2852 5.9540 Depolar (P) -- 0.2791 0.4942 0.7431 Depolar (U) -- 0.4364 0.6615 0.8526 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.19 0.00 0.01 0.05 0.00 -0.01 -0.21 0.02 3 1 -0.30 -0.16 0.17 -0.05 -0.02 0.04 0.13 0.10 -0.21 4 6 0.05 -0.19 0.00 0.01 -0.05 0.00 -0.01 0.21 0.02 5 1 -0.30 0.16 0.17 -0.05 0.02 0.04 0.13 -0.10 -0.21 6 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 7 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 8 8 -0.01 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 9 8 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 0.02 -0.01 10 6 0.00 -0.06 -0.06 -0.08 0.00 0.11 0.05 -0.09 -0.05 11 6 -0.03 0.08 0.02 0.02 0.09 -0.03 -0.07 0.22 0.05 12 6 -0.03 -0.08 0.02 0.02 -0.09 -0.03 -0.08 -0.22 0.05 13 6 0.00 0.06 -0.06 -0.08 0.00 0.11 0.05 0.09 -0.05 14 1 0.02 -0.03 0.22 0.31 0.00 -0.42 0.07 -0.09 0.00 15 1 0.11 -0.19 -0.06 0.20 -0.26 -0.17 0.19 -0.28 -0.12 16 1 0.12 0.19 -0.06 0.21 0.26 -0.17 0.19 0.28 -0.12 17 1 0.02 0.03 0.22 0.31 0.00 -0.42 0.07 0.09 0.00 18 6 0.01 0.07 0.00 0.01 -0.04 -0.01 -0.01 0.05 0.02 19 1 -0.07 -0.21 0.10 0.06 0.15 -0.10 -0.15 -0.22 -0.10 20 1 -0.02 -0.31 0.19 -0.01 0.13 -0.07 0.17 -0.23 -0.04 21 6 0.01 -0.07 0.00 0.01 0.04 -0.01 -0.01 -0.05 0.02 22 1 -0.07 0.21 0.10 0.06 -0.15 -0.10 -0.15 0.22 -0.10 23 1 -0.02 0.31 0.19 -0.01 -0.13 -0.07 0.17 0.23 -0.05 49 50 51 A A A Frequencies -- 1669.4351 1702.8739 1725.2102 Red. masses -- 1.1684 1.1368 2.6356 Frc consts -- 1.9186 1.9423 4.6218 IR Inten -- 17.5010 6.2573 14.1845 Raman Activ -- 14.0458 19.3602 12.3443 Depolar (P) -- 0.7500 0.7006 0.7500 Depolar (U) -- 0.8571 0.8240 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.01 0.01 -0.03 0.02 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.01 -0.02 0.01 -0.02 -0.02 0.11 -0.07 -0.12 11 6 -0.03 0.03 0.03 -0.01 0.03 0.01 -0.13 0.10 0.12 12 6 0.03 0.03 -0.03 -0.01 -0.03 0.01 0.13 0.10 -0.12 13 6 -0.02 -0.01 0.02 0.01 0.02 -0.02 -0.11 -0.07 0.12 14 1 -0.03 -0.02 0.04 0.00 -0.02 0.01 -0.12 -0.09 0.20 15 1 0.03 -0.13 -0.02 0.03 -0.04 -0.01 0.10 -0.42 -0.05 16 1 -0.03 -0.13 0.02 0.03 0.04 -0.01 -0.10 -0.42 0.05 17 1 0.03 -0.02 -0.04 0.00 0.02 0.01 0.12 -0.09 -0.20 18 6 -0.01 0.04 0.04 0.01 -0.02 -0.05 -0.01 0.00 0.00 19 1 -0.23 -0.19 -0.40 0.21 0.16 0.44 0.09 0.03 0.32 20 1 0.35 -0.23 -0.23 -0.35 0.19 0.25 -0.18 0.09 0.15 21 6 0.01 0.04 -0.04 0.01 0.02 -0.05 0.01 0.00 0.00 22 1 0.22 -0.19 0.40 0.21 -0.16 0.44 -0.09 0.03 -0.32 23 1 -0.35 -0.23 0.23 -0.35 -0.19 0.25 0.18 0.09 -0.15 52 53 54 A A A Frequencies -- 1980.6596 2064.4871 3206.8293 Red. masses -- 12.7055 12.3336 1.0742 Frc consts -- 29.3672 30.9716 6.5087 IR Inten -- 637.9616 229.8822 9.0421 Raman Activ -- 34.3179 96.4422 54.1760 Depolar (P) -- 0.7500 0.1211 0.7499 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 2 6 -0.02 -0.05 0.02 0.03 0.04 -0.02 0.00 0.00 0.00 3 1 0.05 0.09 -0.05 -0.08 -0.13 0.03 0.00 0.00 0.00 4 6 0.02 -0.05 -0.02 0.03 -0.04 -0.02 0.00 0.00 0.00 5 1 -0.05 0.09 0.05 -0.08 0.13 0.03 0.00 0.00 0.00 6 6 -0.22 0.51 0.16 -0.19 0.54 0.14 0.00 0.00 0.00 7 6 0.22 0.51 -0.16 -0.19 -0.54 0.14 0.00 0.00 0.00 8 8 0.13 -0.34 -0.09 0.11 -0.32 -0.08 0.00 0.00 0.00 9 8 -0.13 -0.34 0.09 0.11 0.32 -0.08 0.00 0.00 0.00 10 6 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 14 1 -0.04 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 17 1 0.04 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 19 1 -0.01 0.03 -0.04 0.01 0.04 -0.02 -0.10 0.03 0.01 20 1 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.48 0.21 0.47 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 22 1 0.01 0.03 0.04 0.01 -0.04 -0.02 0.10 0.03 -0.01 23 1 -0.02 -0.01 0.03 0.00 -0.01 -0.01 -0.47 0.21 -0.46 55 56 57 A A A Frequencies -- 3228.0398 3290.0250 3304.6555 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5742 6.9401 7.0224 IR Inten -- 20.7224 3.3022 7.8829 Raman Activ -- 182.1535 18.4223 38.7060 Depolar (P) -- 0.1831 0.7499 0.5741 Depolar (U) -- 0.3096 0.8571 0.7294 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 0.01 0.04 0.00 0.01 0.05 0.00 18 6 0.03 0.02 0.04 -0.06 0.02 0.01 0.06 -0.02 -0.01 19 1 0.15 -0.05 -0.03 0.63 -0.25 -0.19 -0.61 0.24 0.18 20 1 -0.47 -0.20 -0.45 0.05 0.03 0.06 -0.09 -0.05 -0.10 21 6 0.03 -0.02 0.04 0.06 0.02 -0.01 0.06 0.02 -0.01 22 1 0.15 0.05 -0.03 -0.62 -0.24 0.19 -0.62 -0.25 0.19 23 1 -0.47 0.20 -0.46 -0.05 0.03 -0.06 -0.09 0.05 -0.10 58 59 60 A A A Frequencies -- 3339.3765 3350.3944 3362.7647 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1942 7.2865 IR Inten -- 1.1719 4.1031 10.0499 Raman Activ -- 48.9796 88.7381 19.6739 Depolar (P) -- 0.7500 0.7499 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.03 0.00 0.01 -0.05 0.01 0.01 -0.05 0.00 11 6 -0.03 -0.03 0.04 0.02 0.02 -0.03 -0.02 -0.01 0.02 12 6 0.03 -0.03 -0.04 0.02 -0.02 -0.03 0.02 -0.01 -0.02 13 6 0.00 0.03 0.00 0.01 0.05 0.01 -0.01 -0.05 0.00 14 1 0.04 -0.32 0.04 -0.07 0.54 -0.06 -0.08 0.62 -0.07 15 1 0.33 0.30 -0.44 -0.23 -0.22 0.31 0.17 0.15 -0.23 16 1 -0.33 0.31 0.44 -0.23 0.22 0.31 -0.17 0.16 0.23 17 1 -0.04 -0.32 -0.04 -0.07 -0.54 -0.06 0.08 0.61 0.07 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 -0.01 -0.01 -0.04 0.02 0.01 -0.03 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 0.01 -0.04 -0.02 0.01 0.03 0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3372.9919 3470.0636 3487.6768 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3629 7.7397 7.8863 IR Inten -- 13.0546 0.1234 1.2543 Raman Activ -- 212.3992 42.8304 73.3456 Depolar (P) -- 0.1480 0.7499 0.1018 Depolar (U) -- 0.2579 0.8571 0.1847 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 3 1 0.00 0.00 0.00 -0.22 0.42 0.53 -0.22 0.42 0.52 4 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 5 1 0.00 0.00 0.00 0.22 0.41 -0.52 -0.22 -0.42 0.52 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 0.44 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 15 1 0.28 0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.28 -0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 -0.43 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.01 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 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.144702003.155032628.44252 X 1.00000 0.00003 -0.00152 Y -0.00003 1.00000 0.00003 Z 0.00152 -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) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20224 0.90095 0.68662 1 imaginary frequencies ignored. Zero-point vibrational energy 513161.1 (Joules/Mol) 122.64844 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.07 189.11 223.09 277.14 331.12 (Kelvin) 378.80 381.60 580.25 627.56 696.08 846.11 891.20 914.01 933.56 986.66 1138.86 1165.99 1178.90 1219.76 1239.24 1291.03 1332.73 1349.39 1370.90 1401.23 1453.02 1533.85 1535.69 1578.57 1606.40 1653.29 1670.49 1677.85 1700.84 1710.84 1862.24 1875.19 1895.59 1985.59 2025.27 2043.02 2108.33 2179.81 2199.92 2223.75 2303.36 2381.96 2401.94 2450.05 2482.19 2849.72 2970.33 4613.91 4644.42 4733.61 4754.66 4804.61 4820.46 4838.26 4852.98 4992.64 5017.98 Zero-point correction= 0.195453 (Hartree/Particle) Thermal correction to Energy= 0.204913 Thermal correction to Enthalpy= 0.205857 Thermal correction to Gibbs Free Energy= 0.159903 Sum of electronic and zero-point Energies= -605.408138 Sum of electronic and thermal Energies= -605.398679 Sum of electronic and thermal Enthalpies= -605.397734 Sum of electronic and thermal Free Energies= -605.443688 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.585 37.054 96.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.807 31.092 24.832 Vibration 1 0.595 1.980 5.142 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.609 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.281715D-73 -73.550190 -169.355571 Total V=0 0.224716D+17 16.351633 37.651027 Vib (Bot) 0.299730D-87 -87.523270 -201.529776 Vib (Bot) 1 0.487378D+01 0.687866 1.583869 Vib (Bot) 2 0.155043D+01 0.190453 0.438535 Vib (Bot) 3 0.130581D+01 0.115878 0.266820 Vib (Bot) 4 0.103803D+01 0.016209 0.037322 Vib (Bot) 5 0.855756D+00 -0.067650 -0.155770 Vib (Bot) 6 0.736539D+00 -0.132804 -0.305793 Vib (Bot) 7 0.730427D+00 -0.136423 -0.314127 Vib (Bot) 8 0.440882D+00 -0.355678 -0.818978 Vib (Bot) 9 0.397537D+00 -0.400623 -0.922468 Vib (Bot) 10 0.344566D+00 -0.462727 -1.065469 Vib (Bot) 11 0.257021D+00 -0.590032 -1.358599 Vib (Bot) 12 0.236241D+00 -0.626645 -1.442903 Vib (V=0) 0.239086D+03 2.378553 5.476821 Vib (V=0) 1 0.539936D+01 0.732342 1.686280 Vib (V=0) 2 0.212906D+01 0.328188 0.755682 Vib (V=0) 3 0.189826D+01 0.278355 0.640937 Vib (V=0) 4 0.165217D+01 0.218055 0.502091 Vib (V=0) 5 0.149112D+01 0.173513 0.399527 Vib (V=0) 6 0.139022D+01 0.143083 0.329461 Vib (V=0) 7 0.138517D+01 0.141503 0.325822 Vib (V=0) 8 0.116662D+01 0.066928 0.154107 Vib (V=0) 9 0.113878D+01 0.056438 0.129954 Vib (V=0) 10 0.110723D+01 0.044237 0.101860 Vib (V=0) 11 0.106219D+01 0.026203 0.060334 Vib (V=0) 12 0.105300D+01 0.022429 0.051644 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100639D+07 6.002764 13.821875 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000026114 -0.000016605 0.000020548 2 6 0.000031422 0.000025110 -0.000025144 3 1 0.000000819 -0.000004228 -0.000005353 4 6 -0.000039797 -0.000048690 0.000004835 5 1 -0.000007519 -0.000002117 -0.000008032 6 6 0.000013948 0.000020294 0.000007034 7 6 -0.000027442 0.000001741 0.000000545 8 8 0.000003903 0.000008708 0.000001740 9 8 0.000006147 -0.000003786 0.000001274 10 6 0.000014981 0.000015403 -0.000024491 11 6 0.000004982 0.000003649 -0.000002951 12 6 0.000015841 0.000008853 0.000015760 13 6 -0.000033543 -0.000014180 0.000000239 14 1 -0.000002826 -0.000000958 0.000001736 15 1 -0.000000836 0.000000382 0.000002840 16 1 -0.000000225 0.000000870 0.000003439 17 1 -0.000004417 -0.000000294 -0.000000339 18 6 -0.000003045 -0.000001863 0.000021080 19 1 -0.000003268 -0.000000137 -0.000020249 20 1 0.000004662 0.000001371 0.000005234 21 6 0.000001449 0.000012736 -0.000017303 22 1 0.000000681 -0.000004702 0.000017674 23 1 -0.000002029 -0.000001556 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048690 RMS 0.000014315 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023428 RMS 0.000005464 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 --- -0.04721 0.00057 0.00294 0.00628 0.00651 Eigenvalues --- 0.00888 0.01296 0.01358 0.01794 0.01948 Eigenvalues --- 0.02104 0.02318 0.02469 0.02516 0.03015 Eigenvalues --- 0.03095 0.03382 0.03625 0.03805 0.04119 Eigenvalues --- 0.04310 0.04768 0.04827 0.05271 0.05816 Eigenvalues --- 0.06071 0.06157 0.06322 0.06734 0.07562 Eigenvalues --- 0.08116 0.10460 0.12401 0.12774 0.14041 Eigenvalues --- 0.14152 0.15173 0.17367 0.18138 0.20065 Eigenvalues --- 0.24209 0.24414 0.25608 0.26181 0.26941 Eigenvalues --- 0.33029 0.33981 0.34292 0.36108 0.36744 Eigenvalues --- 0.37255 0.37732 0.39649 0.39728 0.39775 Eigenvalues --- 0.39796 0.42442 0.42616 0.47029 0.47794 Eigenvalues --- 0.51048 0.93408 0.93657 Eigenvectors required to have negative eigenvalues: R6 R9 D8 D6 R17 1 0.56008 0.55984 -0.14095 0.14095 0.12934 R4 D71 D54 D78 D61 1 -0.12892 0.12558 -0.12555 -0.11794 0.11788 Angle between quadratic step and forces= 73.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044358 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00000 0.00000 -0.00010 -0.00010 2.63715 R2 2.63703 0.00002 0.00000 0.00012 0.00012 2.63715 R3 2.00937 0.00000 0.00000 -0.00001 -0.00001 2.00937 R4 2.59477 0.00002 0.00000 0.00007 0.00007 2.59484 R5 2.79960 0.00000 0.00000 -0.00009 -0.00009 2.79951 R6 4.27097 0.00002 0.00000 0.00118 0.00118 4.27215 R7 2.00934 0.00001 0.00000 0.00003 0.00003 2.00937 R8 2.79935 0.00002 0.00000 0.00016 0.00016 2.79951 R9 4.27329 -0.00002 0.00000 -0.00114 -0.00114 4.27215 R10 2.25099 -0.00001 0.00000 -0.00001 -0.00001 2.25098 R11 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R12 5.07881 0.00000 0.00000 0.00049 0.00049 5.07930 R13 5.07986 0.00000 0.00000 -0.00055 -0.00055 5.07931 R14 2.58896 0.00000 0.00000 0.00003 0.00003 2.58899 R15 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 R16 2.87008 0.00001 0.00000 0.00007 0.00007 2.87016 R17 2.64108 0.00000 0.00000 -0.00002 -0.00002 2.64107 R18 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R19 2.58908 -0.00002 0.00000 -0.00009 -0.00009 2.58899 R20 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R21 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02953 R22 2.87021 0.00000 0.00000 -0.00006 -0.00006 2.87016 R23 2.03901 -0.00001 0.00000 -0.00004 -0.00004 2.03897 R24 2.04994 0.00000 0.00000 -0.00001 -0.00001 2.04993 R25 2.94574 0.00000 0.00000 0.00001 0.00001 2.94575 R26 2.03895 0.00000 0.00000 0.00003 0.00003 2.03897 R27 2.04991 0.00000 0.00000 0.00001 0.00001 2.04993 A1 1.92332 -0.00001 0.00000 -0.00004 -0.00004 1.92328 A2 2.20947 0.00000 0.00000 0.00004 0.00004 2.20951 A3 2.08956 0.00001 0.00000 0.00013 0.00013 2.08969 A4 1.57957 0.00000 0.00000 -0.00024 -0.00024 1.57932 A5 1.88500 0.00000 0.00000 0.00006 0.00006 1.88507 A6 1.87475 -0.00001 0.00000 -0.00018 -0.00018 1.87457 A7 1.68121 0.00000 0.00000 -0.00004 -0.00004 1.68117 A8 2.20962 0.00000 0.00000 -0.00010 -0.00010 2.20951 A9 1.88518 -0.00001 0.00000 -0.00011 -0.00011 1.88507 A10 1.87443 0.00000 0.00000 0.00015 0.00015 1.87457 A11 2.08973 0.00001 0.00000 -0.00004 -0.00004 2.08969 A12 1.57901 0.00000 0.00000 0.00032 0.00032 1.57932 A13 1.68110 0.00001 0.00000 0.00007 0.00007 1.68117 A14 1.86166 0.00001 0.00000 0.00006 0.00006 1.86172 A15 2.13312 -0.00001 0.00000 0.00001 0.00001 2.13313 A16 2.28823 0.00000 0.00000 -0.00007 -0.00007 2.28816 A17 1.86169 0.00001 0.00000 0.00003 0.00003 1.86172 A18 2.13323 -0.00001 0.00000 -0.00010 -0.00010 2.13313 A19 2.28809 0.00000 0.00000 0.00007 0.00007 2.28816 A20 1.12615 0.00000 0.00000 -0.00075 -0.00075 1.12540 A21 1.12474 0.00000 0.00000 0.00066 0.00066 1.12540 A22 1.64374 0.00000 0.00000 0.00018 0.00018 1.64393 A23 1.71389 0.00000 0.00000 -0.00003 -0.00003 1.71387 A24 1.72107 0.00000 0.00000 0.00011 0.00011 1.72118 A25 2.09549 0.00000 0.00000 -0.00005 -0.00005 2.09544 A26 2.08744 0.00000 0.00000 0.00002 0.00002 2.08745 A27 2.02436 0.00000 0.00000 -0.00008 -0.00008 2.02428 A28 2.07680 0.00000 0.00000 -0.00002 -0.00002 2.07678 A29 2.09584 0.00000 0.00000 -0.00001 -0.00001 2.09583 A30 2.08350 0.00000 0.00000 0.00002 0.00002 2.08352 A31 2.07676 0.00000 0.00000 0.00002 0.00002 2.07678 A32 2.08350 0.00000 0.00000 0.00001 0.00001 2.08352 A33 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A34 1.64405 0.00000 0.00000 -0.00012 -0.00012 1.64393 A35 1.71374 0.00000 0.00000 0.00013 0.00013 1.71387 A36 1.72133 0.00000 0.00000 -0.00015 -0.00015 1.72118 A37 2.09544 0.00000 0.00000 -0.00001 -0.00001 2.09544 A38 2.08745 0.00000 0.00000 0.00001 0.00001 2.08745 A39 2.02423 0.00000 0.00000 0.00005 0.00005 2.02428 A40 1.94453 0.00000 0.00000 -0.00009 -0.00009 1.94444 A41 1.84968 0.00000 0.00000 0.00010 0.00010 1.84978 A42 1.96506 0.00000 0.00000 -0.00002 -0.00002 1.96504 A43 1.85449 0.00000 0.00000 0.00002 0.00002 1.85452 A44 1.94905 0.00000 0.00000 -0.00002 -0.00002 1.94903 A45 1.89405 0.00000 0.00000 0.00003 0.00003 1.89408 A46 2.16007 0.00001 0.00000 0.00022 0.00022 2.16029 A47 1.96504 0.00000 0.00000 0.00000 0.00000 1.96504 A48 1.94435 0.00001 0.00000 0.00009 0.00009 1.94444 A49 1.84983 0.00000 0.00000 -0.00004 -0.00004 1.84978 A50 1.94903 -0.00001 0.00000 0.00000 0.00000 1.94903 A51 1.89411 0.00000 0.00000 -0.00003 -0.00003 1.89408 A52 1.85454 0.00000 0.00000 -0.00002 -0.00002 1.85452 A53 2.16038 0.00000 0.00000 -0.00009 -0.00010 2.16029 D1 -0.11707 0.00000 0.00000 -0.00021 -0.00021 -0.11728 D2 3.04250 0.00000 0.00000 -0.00021 -0.00021 3.04229 D3 0.11746 0.00000 0.00000 -0.00018 -0.00018 0.11728 D4 -3.04219 0.00000 0.00000 -0.00010 -0.00010 -3.04229 D5 -0.00048 0.00000 0.00000 0.00048 0.00048 0.00000 D6 2.67014 0.00000 0.00000 -0.00010 -0.00010 2.67004 D7 -1.81717 0.00000 0.00000 -0.00001 -0.00001 -1.81718 D8 -2.66997 0.00000 0.00000 -0.00007 -0.00007 -2.67004 D9 0.00065 -0.00001 0.00000 -0.00065 -0.00065 0.00000 D10 1.79653 -0.00001 0.00000 -0.00056 -0.00056 1.79597 D11 1.81716 0.00000 0.00000 0.00002 0.00002 1.81718 D12 -1.79541 0.00000 0.00000 -0.00056 -0.00056 -1.79596 D13 0.00047 0.00000 0.00000 -0.00047 -0.00047 0.00000 D14 -2.77865 0.00000 0.00000 0.00005 0.00005 -2.77860 D15 0.38321 0.00000 0.00000 -0.00003 -0.00003 0.38318 D16 -0.07099 0.00001 0.00000 0.00053 0.00053 -0.07046 D17 3.09088 0.00000 0.00000 0.00044 0.00044 3.09132 D18 1.86022 0.00000 0.00000 0.00034 0.00034 1.86056 D19 -1.26110 0.00000 0.00000 0.00025 0.00025 -1.26085 D20 1.23924 0.00000 0.00000 0.00031 0.00031 1.23955 D21 -0.87606 0.00000 0.00000 0.00032 0.00032 -0.87574 D22 -2.93553 0.00000 0.00000 0.00027 0.00027 -2.93526 D23 -1.00996 0.00000 0.00000 0.00042 0.00042 -1.00954 D24 -3.12526 0.00000 0.00000 0.00043 0.00043 -3.12483 D25 1.09846 0.00000 0.00000 0.00038 0.00038 1.09883 D26 -2.94974 0.00000 0.00000 0.00041 0.00041 -2.94933 D27 1.21815 0.00000 0.00000 0.00042 0.00042 1.21857 D28 -0.84132 0.00001 0.00000 0.00036 0.00037 -0.84096 D29 0.06991 0.00001 0.00000 0.00055 0.00055 0.07046 D30 -3.09188 0.00000 0.00000 0.00055 0.00055 -3.09132 D31 2.77860 0.00000 0.00000 -0.00001 -0.00001 2.77860 D32 -0.38318 0.00000 0.00000 0.00000 0.00000 -0.38318 D33 -1.86095 0.00001 0.00000 0.00039 0.00039 -1.86056 D34 1.26045 0.00000 0.00000 0.00040 0.00040 1.26085 D35 1.00914 0.00000 0.00000 0.00040 0.00040 1.00954 D36 3.12444 0.00000 0.00000 0.00039 0.00039 3.12483 D37 -1.09916 0.00000 0.00000 0.00033 0.00033 -1.09883 D38 -1.23990 0.00000 0.00000 0.00035 0.00035 -1.23955 D39 0.87540 0.00000 0.00000 0.00033 0.00033 0.87574 D40 2.93499 0.00000 0.00000 0.00027 0.00027 2.93526 D41 2.94899 -0.00001 0.00000 0.00034 0.00034 2.94933 D42 -1.21889 -0.00001 0.00000 0.00032 0.00032 -1.21857 D43 0.84070 -0.00001 0.00000 0.00026 0.00026 0.84096 D44 1.42982 0.00000 0.00000 -0.00040 -0.00040 1.42943 D45 -1.68891 0.00001 0.00000 -0.00040 -0.00040 -1.68931 D46 -1.42898 0.00000 0.00000 -0.00044 -0.00044 -1.42943 D47 1.68965 0.00000 0.00000 -0.00034 -0.00034 1.68931 D48 0.92859 0.00000 0.00000 0.00114 0.00114 0.92973 D49 -0.93086 0.00000 0.00000 0.00114 0.00114 -0.92973 D50 -1.17708 -0.00001 0.00000 -0.00015 -0.00015 -1.17723 D51 1.71526 0.00000 0.00000 -0.00016 -0.00016 1.71510 D52 -2.95691 0.00000 0.00000 -0.00021 -0.00021 -2.95712 D53 -0.06457 0.00000 0.00000 -0.00023 -0.00023 -0.06480 D54 0.60954 0.00000 0.00000 0.00010 0.00010 0.60964 D55 -2.78130 0.00000 0.00000 0.00008 0.00008 -2.78123 D56 -1.03658 0.00001 0.00000 0.00075 0.00075 -1.03583 D57 -3.04638 0.00000 0.00000 0.00072 0.00072 -3.04567 D58 1.16875 0.00001 0.00000 0.00063 0.00063 1.16939 D59 -2.77901 0.00000 0.00000 0.00046 0.00046 -2.77855 D60 1.49437 0.00000 0.00000 0.00043 0.00043 1.49480 D61 -0.57368 0.00000 0.00000 0.00035 0.00035 -0.57334 D62 0.77068 0.00000 0.00000 0.00076 0.00076 0.77144 D63 -1.23912 0.00000 0.00000 0.00072 0.00072 -1.23840 D64 2.97601 0.00000 0.00000 0.00064 0.00064 2.97665 D65 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D66 2.89428 0.00000 0.00000 -0.00017 -0.00017 2.89411 D67 -2.89380 0.00000 0.00000 -0.00030 -0.00030 -2.89411 D68 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D69 1.17738 0.00000 0.00000 -0.00015 -0.00015 1.17723 D70 2.95720 0.00000 0.00000 -0.00007 -0.00007 2.95712 D71 -0.60973 0.00000 0.00000 0.00009 0.00009 -0.60964 D72 -1.71479 0.00000 0.00000 -0.00031 -0.00031 -1.71510 D73 0.06503 0.00000 0.00000 -0.00023 -0.00023 0.06480 D74 2.78129 0.00000 0.00000 -0.00007 -0.00007 2.78123 D75 -1.16996 0.00000 0.00000 0.00057 0.00057 -1.16939 D76 1.03519 0.00000 0.00000 0.00064 0.00064 1.03583 D77 3.04503 0.00000 0.00000 0.00064 0.00064 3.04567 D78 0.57299 0.00000 0.00000 0.00035 0.00035 0.57334 D79 2.77813 0.00000 0.00000 0.00041 0.00041 2.77855 D80 -1.49521 0.00000 0.00000 0.00041 0.00041 -1.49480 D81 -2.97714 0.00000 0.00000 0.00049 0.00049 -2.97665 D82 -0.77200 0.00000 0.00000 0.00056 0.00056 -0.77144 D83 1.23785 0.00000 0.00000 0.00055 0.00055 1.23840 D84 0.39656 0.00000 0.00000 -0.00128 -0.00128 0.39528 D85 2.40339 0.00000 0.00000 -0.00120 -0.00120 2.40220 D86 -1.81754 0.00000 0.00000 -0.00117 -0.00117 -1.81870 D87 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D88 -2.20212 0.00000 0.00000 -0.00063 -0.00063 -2.20275 D89 2.04256 0.00000 0.00000 -0.00058 -0.00058 2.04198 D90 2.20341 0.00000 0.00000 -0.00066 -0.00066 2.20275 D91 0.00078 -0.00001 0.00000 -0.00078 -0.00078 0.00000 D92 -2.03773 0.00000 0.00000 -0.00074 -0.00074 -2.03846 D93 -2.04135 0.00000 0.00000 -0.00063 -0.00063 -2.04198 D94 2.03921 -0.00001 0.00000 -0.00075 -0.00075 2.03846 D95 0.00071 0.00000 0.00000 -0.00071 -0.00071 0.00000 D96 -0.39402 0.00000 0.00000 -0.00126 -0.00126 -0.39528 D97 1.81989 0.00000 0.00000 -0.00119 -0.00119 1.81870 D98 -2.40096 0.00000 0.00000 -0.00124 -0.00124 -2.40220 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001739 0.001800 YES RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-5.896413D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3955 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0633 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3731 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4815 -DE/DX = 0.0 ! ! R6 R(2,13) 2.2601 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0633 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4814 -DE/DX = 0.0 ! ! R9 R(4,10) 2.2613 -DE/DX = 0.0 ! ! R10 R(6,8) 1.1912 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1912 -DE/DX = 0.0 ! ! R12 R(8,19) 2.6876 -DE/DX = 0.0 ! ! R13 R(9,22) 2.6881 -DE/DX = 0.0 ! ! R14 R(10,11) 1.37 -DE/DX = 0.0 ! ! R15 R(10,14) 1.074 -DE/DX = 0.0 ! ! R16 R(10,18) 1.5188 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3976 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0732 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3701 -DE/DX = 0.0 ! ! R20 R(12,16) 1.0732 -DE/DX = 0.0 ! ! R21 R(13,17) 1.074 -DE/DX = 0.0 ! ! R22 R(13,21) 1.5189 -DE/DX = 0.0 ! ! R23 R(18,19) 1.079 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0848 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5588 -DE/DX = 0.0 ! ! R26 R(21,22) 1.079 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0848 -DE/DX = 0.0 ! ! A1 A(6,1,7) 110.1982 -DE/DX = 0.0 ! ! A2 A(3,2,4) 126.5936 -DE/DX = 0.0 ! ! A3 A(3,2,7) 119.7231 -DE/DX = 0.0 ! ! A4 A(3,2,13) 90.5025 -DE/DX = 0.0 ! ! A5 A(4,2,7) 108.0027 -DE/DX = 0.0 ! ! A6 A(4,2,13) 107.4153 -DE/DX = 0.0 ! ! A7 A(7,2,13) 96.3261 -DE/DX = 0.0 ! ! A8 A(2,4,5) 126.6016 -DE/DX = 0.0 ! ! A9 A(2,4,6) 108.0129 -DE/DX = 0.0 ! ! A10 A(2,4,10) 107.3968 -DE/DX = 0.0 ! ! A11 A(5,4,6) 119.7328 -DE/DX = 0.0 ! ! A12 A(5,4,10) 90.4704 -DE/DX = 0.0 ! ! A13 A(6,4,10) 96.3199 -DE/DX = 0.0 ! ! A14 A(1,6,4) 106.6654 -DE/DX = 0.0 ! ! A15 A(1,6,8) 122.2186 -DE/DX = 0.0 ! ! A16 A(4,6,8) 131.1061 -DE/DX = 0.0 ! ! A17 A(1,7,2) 106.667 -DE/DX = 0.0 ! ! A18 A(1,7,9) 122.2249 -DE/DX = 0.0 ! ! A19 A(2,7,9) 131.098 -DE/DX = 0.0 ! ! A20 A(6,8,19) 64.5238 -DE/DX = 0.0 ! ! A21 A(7,9,22) 64.4429 -DE/DX = 0.0 ! ! A22 A(4,10,11) 94.1795 -DE/DX = 0.0 ! ! A23 A(4,10,14) 98.1989 -DE/DX = 0.0 ! ! A24 A(4,10,18) 98.6099 -DE/DX = 0.0 ! ! A25 A(11,10,14) 120.0625 -DE/DX = 0.0 ! ! A26 A(11,10,18) 119.6013 -DE/DX = 0.0 ! ! A27 A(14,10,18) 115.9874 -DE/DX = 0.0 ! ! A28 A(10,11,12) 118.9916 -DE/DX = 0.0 ! ! A29 A(10,11,15) 120.0829 -DE/DX = 0.0 ! ! A30 A(12,11,15) 119.3757 -DE/DX = 0.0 ! ! A31 A(11,12,13) 118.9897 -DE/DX = 0.0 ! ! A32 A(11,12,16) 119.376 -DE/DX = 0.0 ! ! A33 A(13,12,16) 120.0822 -DE/DX = 0.0 ! ! A34 A(2,13,12) 94.1969 -DE/DX = 0.0 ! ! A35 A(2,13,17) 98.1899 -DE/DX = 0.0 ! ! A36 A(2,13,21) 98.6247 -DE/DX = 0.0 ! ! A37 A(12,13,17) 120.06 -DE/DX = 0.0 ! ! A38 A(12,13,21) 119.6018 -DE/DX = 0.0 ! ! A39 A(17,13,21) 115.9798 -DE/DX = 0.0 ! ! A40 A(10,18,19) 111.4134 -DE/DX = 0.0 ! ! A41 A(10,18,20) 105.9791 -DE/DX = 0.0 ! ! A42 A(10,18,21) 112.5896 -DE/DX = 0.0 ! ! A43 A(19,18,20) 106.2547 -DE/DX = 0.0 ! ! A44 A(19,18,21) 111.6724 -DE/DX = 0.0 ! ! A45 A(20,18,21) 108.521 -DE/DX = 0.0 ! ! A46 A(8,19,18) 123.7629 -DE/DX = 0.0 ! ! A47 A(13,21,18) 112.5887 -DE/DX = 0.0 ! ! A48 A(13,21,22) 111.4028 -DE/DX = 0.0 ! ! A49 A(13,21,23) 105.9872 -DE/DX = 0.0 ! ! A50 A(18,21,22) 111.6713 -DE/DX = 0.0 ! ! A51 A(18,21,23) 108.5242 -DE/DX = 0.0 ! ! A52 A(22,21,23) 106.2572 -DE/DX = 0.0 ! ! A53 A(9,22,21) 123.7807 -DE/DX = 0.0 ! ! D1 D(7,1,6,4) -6.7077 -DE/DX = 0.0 ! ! D2 D(7,1,6,8) 174.3226 -DE/DX = 0.0 ! ! D3 D(6,1,7,2) 6.7299 -DE/DX = 0.0 ! ! D4 D(6,1,7,9) -174.3047 -DE/DX = 0.0 ! ! D5 D(3,2,4,5) -0.0277 -DE/DX = 0.0 ! ! D6 D(3,2,4,6) 152.9876 -DE/DX = 0.0 ! ! D7 D(3,2,4,10) -104.1163 -DE/DX = 0.0 ! ! D8 D(7,2,4,5) -152.978 -DE/DX = 0.0 ! ! D9 D(7,2,4,6) 0.0373 -DE/DX = 0.0 ! ! D10 D(7,2,4,10) 102.9334 -DE/DX = 0.0 ! ! D11 D(13,2,4,5) 104.1155 -DE/DX = 0.0 ! ! D12 D(13,2,4,6) -102.8692 -DE/DX = 0.0 ! ! D13 D(13,2,4,10) 0.0269 -DE/DX = 0.0 ! ! D14 D(3,2,7,1) -159.205 -DE/DX = 0.0 ! ! D15 D(3,2,7,9) 21.9565 -DE/DX = 0.0 ! ! D16 D(4,2,7,1) -4.0672 -DE/DX = 0.0 ! ! D17 D(4,2,7,9) 177.0942 -DE/DX = 0.0 ! ! D18 D(13,2,7,1) 106.5826 -DE/DX = 0.0 ! ! D19 D(13,2,7,9) -72.2559 -DE/DX = 0.0 ! ! D20 D(3,2,13,12) 71.003 -DE/DX = 0.0 ! ! D21 D(3,2,13,17) -50.1945 -DE/DX = 0.0 ! ! D22 D(3,2,13,21) -168.1936 -DE/DX = 0.0 ! ! D23 D(4,2,13,12) -57.8665 -DE/DX = 0.0 ! ! D24 D(4,2,13,17) -179.064 -DE/DX = 0.0 ! ! D25 D(4,2,13,21) 62.9369 -DE/DX = 0.0 ! ! D26 D(7,2,13,12) -169.0077 -DE/DX = 0.0 ! ! D27 D(7,2,13,17) 69.7948 -DE/DX = 0.0 ! ! D28 D(7,2,13,21) -48.2043 -DE/DX = 0.0 ! ! D29 D(2,4,6,1) 4.0053 -DE/DX = 0.0 ! ! D30 D(2,4,6,8) -177.1514 -DE/DX = 0.0 ! ! D31 D(5,4,6,1) 159.2023 -DE/DX = 0.0 ! ! D32 D(5,4,6,8) -21.9545 -DE/DX = 0.0 ! ! D33 D(10,4,6,1) -106.6247 -DE/DX = 0.0 ! ! D34 D(10,4,6,8) 72.2186 -DE/DX = 0.0 ! ! D35 D(2,4,10,11) 57.8193 -DE/DX = 0.0 ! ! D36 D(2,4,10,14) 179.0172 -DE/DX = 0.0 ! ! D37 D(2,4,10,18) -62.9771 -DE/DX = 0.0 ! ! D38 D(5,4,10,11) -71.0409 -DE/DX = 0.0 ! ! D39 D(5,4,10,14) 50.157 -DE/DX = 0.0 ! ! D40 D(5,4,10,18) 168.1627 -DE/DX = 0.0 ! ! D41 D(6,4,10,11) 168.9647 -DE/DX = 0.0 ! ! D42 D(6,4,10,14) -69.8374 -DE/DX = 0.0 ! ! D43 D(6,4,10,18) 48.1683 -DE/DX = 0.0 ! ! D44 D(1,6,8,19) 81.9228 -DE/DX = 0.0 ! ! D45 D(4,6,8,19) -96.7673 -DE/DX = 0.0 ! ! D46 D(1,7,9,22) -81.8748 -DE/DX = 0.0 ! ! D47 D(2,7,9,22) 96.8099 -DE/DX = 0.0 ! ! D48 D(6,8,19,18) 53.2043 -DE/DX = 0.0 ! ! D49 D(7,9,22,21) -53.3345 -DE/DX = 0.0 ! ! D50 D(4,10,11,12) -67.4418 -DE/DX = 0.0 ! ! D51 D(4,10,11,15) 98.2772 -DE/DX = 0.0 ! ! D52 D(14,10,11,12) -169.4184 -DE/DX = 0.0 ! ! D53 D(14,10,11,15) -3.6994 -DE/DX = 0.0 ! ! D54 D(18,10,11,12) 34.924 -DE/DX = 0.0 ! ! D55 D(18,10,11,15) -159.357 -DE/DX = 0.0 ! ! D56 D(4,10,18,19) -59.3916 -DE/DX = 0.0 ! ! D57 D(4,10,18,20) -174.545 -DE/DX = 0.0 ! ! D58 D(4,10,18,21) 66.9646 -DE/DX = 0.0 ! ! D59 D(11,10,18,19) -159.2257 -DE/DX = 0.0 ! ! D60 D(11,10,18,20) 85.6209 -DE/DX = 0.0 ! ! D61 D(11,10,18,21) -32.8695 -DE/DX = 0.0 ! ! D62 D(14,10,18,19) 44.1568 -DE/DX = 0.0 ! ! D63 D(14,10,18,20) -70.9966 -DE/DX = 0.0 ! ! D64 D(14,10,18,21) 170.513 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) 0.0187 -DE/DX = 0.0 ! ! D66 D(10,11,12,16) 165.8298 -DE/DX = 0.0 ! ! D67 D(15,11,12,13) -165.8027 -DE/DX = 0.0 ! ! D68 D(15,11,12,16) 0.0084 -DE/DX = 0.0 ! ! D69 D(11,12,13,2) 67.4588 -DE/DX = 0.0 ! ! D70 D(11,12,13,17) 169.4348 -DE/DX = 0.0 ! ! D71 D(11,12,13,21) -34.9348 -DE/DX = 0.0 ! ! D72 D(16,12,13,2) -98.25 -DE/DX = 0.0 ! ! D73 D(16,12,13,17) 3.726 -DE/DX = 0.0 ! ! D74 D(16,12,13,21) 159.3565 -DE/DX = 0.0 ! ! D75 D(2,13,21,18) -67.0337 -DE/DX = 0.0 ! ! D76 D(2,13,21,22) 59.3118 -DE/DX = 0.0 ! ! D77 D(2,13,21,23) 174.4674 -DE/DX = 0.0 ! ! D78 D(12,13,21,18) 32.8299 -DE/DX = 0.0 ! ! D79 D(12,13,21,22) 159.1754 -DE/DX = 0.0 ! ! D80 D(12,13,21,23) -85.669 -DE/DX = 0.0 ! ! D81 D(17,13,21,18) -170.5776 -DE/DX = 0.0 ! ! D82 D(17,13,21,22) -44.2322 -DE/DX = 0.0 ! ! D83 D(17,13,21,23) 70.9235 -DE/DX = 0.0 ! ! D84 D(10,18,19,8) 22.7212 -DE/DX = 0.0 ! ! D85 D(20,18,19,8) 137.7044 -DE/DX = 0.0 ! ! D86 D(21,18,19,8) -104.1371 -DE/DX = 0.0 ! ! D87 D(10,18,21,13) 0.0289 -DE/DX = 0.0 ! ! D88 D(10,18,21,22) -126.1722 -DE/DX = 0.0 ! ! D89 D(10,18,21,23) 117.0298 -DE/DX = 0.0 ! ! D90 D(19,18,21,13) 126.2459 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 0.0448 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -116.7532 -DE/DX = 0.0 ! ! D93 D(20,18,21,13) -116.9605 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 116.8384 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) 0.0404 -DE/DX = 0.0 ! ! D96 D(13,21,22,9) -22.5758 -DE/DX = 0.0 ! ! D97 D(18,21,22,9) 104.2721 -DE/DX = 0.0 ! ! D98 D(23,21,22,9) -137.5647 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RHF|3-21G|C10H10O3|JO1213|14-Dec-2 015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |Title Card Required||0,1|O,1.9210520137,0.0471587177,0.4261423831|C,0 .3011963938,0.7112876574,-1.0781743154|H,-0.0366962291,1.3480924809,-1 .8598048661|C,0.3405941332,-0.6610715245,-1.0997472764|H,0.0387369788, -1.2914674919,-1.9010453724|C,1.4167286354,-1.1029199206,-0.182623786| C,1.3518055174,1.1849288714,-0.147217116|O,1.8301802529,-2.1903242634, 0.0732996605|O,1.7032472191,2.2856545499,0.1422087974|C,-1.3824336744, -1.4068190109,0.1606636991|C,-2.3355279972,-0.7576196673,-0.5789992409 |C,-2.3749055861,0.6392514737,-0.5569090751|C,-1.4589221375,1.31740999 04,0.2034894251|H,-1.2241829682,-2.4607767784,0.0281894785|H,-2.884388 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 12:49:43 2015.