Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7712. 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. 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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 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii _endoTS_QST2.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/5=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.27315 -0.70793 -0.04306 H -2.24686 -1.20834 -0.14748 C -0.1191 -1.39407 -0.02329 H -0.09806 -2.49121 -0.10349 C 1.19783 -0.73433 0.15201 H 1.53487 -0.91999 1.21034 H 1.9532 -1.2267 -0.5181 C 1.19848 0.76132 -0.12197 H 1.95399 1.2531 0.54846 O -2.24283 0.14903 -2.37373 H 1.53606 0.94675 -1.18013 H -0.096 2.51927 0.13285 C -1.40493 -0.97989 -2.27658 C -0.11795 1.42211 0.05301 C -1.27256 0.73689 0.07314 H -2.24586 1.2381 0.17761 C 0.00196 -0.50511 -2.08247 H 0.83274 -1.20422 -1.98116 C -0.01224 0.84337 -2.06687 H 0.80367 1.55728 -1.94922 C -1.42886 1.2928 -2.25029 O -1.98236 2.37444 -2.31035 O -1.93556 -2.07127 -2.36179 Add virtual bond connecting atoms H20 and H11 Dist= 2.31D+00. ------------------ DA_iii_endoTS_QST2 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.99412 0.67185 1.45757 H -0.9479 1.31515 2.34078 C -1.07371 1.28976 0.09023 H -1.06437 2.40717 0.12917 C -2.35387 0.76352 -0.57779 H -3.24164 1.15148 -0.01735 H -2.41644 1.15421 -1.6248 C -2.35408 -0.76288 -0.57798 H -3.24195 -1.15085 -0.01764 O 2.20518 -0.00012 0.10829 H -2.4167 -1.15324 -1.62508 H -1.06519 -2.40708 0.12842 C 1.45387 1.14254 -0.18248 C -1.07411 -1.28965 0.08989 C -0.99425 -0.67208 1.45741 H -0.9482 -1.31553 2.34054 C 0.10309 0.77436 -0.75112 H 0.02721 1.1821 -1.79294 C 0.10292 -0.77427 -0.75127 H 0.02704 -1.18162 -1.79311 C 1.45359 -1.14274 -0.18252 O 2.00157 -2.20962 0.03964 O 2.00227 2.20921 0.03963 Iteration 1 RMS(Cart)= 0.09689759 RMS(Int)= 0.79152366 Iteration 2 RMS(Cart)= 0.05398071 RMS(Int)= 0.78355016 Iteration 3 RMS(Cart)= 0.03957812 RMS(Int)= 0.78339754 Iteration 4 RMS(Cart)= 0.01947327 RMS(Int)= 0.78340681 Iteration 5 RMS(Cart)= 0.00958330 RMS(Int)= 0.78340593 Iteration 6 RMS(Cart)= 0.00094107 RMS(Int)= 0.78346368 Iteration 7 RMS(Cart)= 0.00028517 RMS(Int)= 0.78348828 Iteration 8 RMS(Cart)= 0.00009752 RMS(Int)= 0.78349686 Iteration 9 RMS(Cart)= 0.00003630 RMS(Int)= 0.78349960 Iteration 10 RMS(Cart)= 0.00001469 RMS(Int)= 0.78350043 Iteration 11 RMS(Cart)= 0.00000634 RMS(Int)= 0.78350066 Iteration 12 RMS(Cart)= 0.00000286 RMS(Int)= 0.78350073 Iteration 13 RMS(Cart)= 0.00000132 RMS(Int)= 0.78350074 Iteration 14 RMS(Cart)= 0.00000061 RMS(Int)= 0.78350074 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.78350074 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.78350074 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.78350074 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.78350074 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.78350074 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.78350074 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.78350074 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.78350074 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.78350074 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0782 2.0724 -0.0058 -0.0058 2 2.5374 2.6989 0.1510 0.1614 1.0691 3 2.7391 2.6808 -0.0997 -0.0583 0.5847 4 2.0792 2.0961 0.0169 0.0169 1.0000 5 2.8031 2.8284 0.0506 0.0253 0.4994 6 4.2446 3.5875 -0.6713 -0.6571 0.9789 7 2.1280 2.1216 -0.0065 -0.0065 8 2.1229 2.1190 -0.0039 -0.0039 9 2.8734 2.8596 0.0055 -0.0138 10 2.1230 2.1191 -0.0039 -0.0039 11 2.1280 2.0988 -0.0065 -0.0291 12 2.8031 2.8613 0.0506 0.0582 1.1509 13 2.6631 2.6726 -0.0105 0.0095 -0.9017 14 2.6631 2.6698 -0.0104 0.0067 -0.6474 15 2.3149 3.4661 1.1571 1.1511 0.9948 16 2.0792 2.0961 0.0169 0.0169 1.0000 17 2.8298 2.8385 0.0129 0.0086 0.6705 18 2.2989 2.3020 0.0031 0.0031 19 2.5375 2.7142 0.1510 0.1767 1.1701 20 4.1574 3.5069 -0.6276 -0.6505 1.0364 21 2.0782 2.0725 -0.0058 -0.0058 22 2.0608 2.0899 0.0291 0.0291 1.0000 23 2.5486 2.6930 0.1890 0.1445 0.7646 24 2.0608 2.1144 0.0290 0.0536 1.8475 25 2.8298 2.8336 0.0129 0.0038 0.2953 26 2.2989 2.3020 0.0031 0.0031 27 2.1292 2.1054 -0.0202 -0.0238 1.1819 28 2.0505 2.1285 0.0746 0.0780 1.0451 29 2.1034 2.0489 -0.0545 -0.0545 1.0004 30 2.1234 2.1113 -0.0820 -0.0121 0.1471 31 2.1383 2.1200 -0.1320 -0.0183 0.1385 32 1.4006 1.5690 0.2480 0.1684 0.6791 33 2.0210 1.9386 -0.0387 -0.0824 2.1299 34 1.9037 1.9446 0.0113 0.0409 3.6142 35 1.4550 1.6560 0.2025 0.2010 0.9926 36 1.8791 1.9172 0.0110 0.0381 3.4580 37 1.9087 1.9037 0.0011 -0.0050 38 2.0005 1.9688 -0.0400 -0.0317 0.7926 39 1.8620 1.9071 0.0084 0.0451 40 1.9086 1.8840 0.0081 -0.0246 41 1.9001 1.8821 0.0136 -0.0180 -1.3225 42 1.9000 1.9023 0.0124 0.0023 0.1830 43 1.9086 1.8891 0.0093 -0.0195 44 2.0005 2.0065 -0.0400 0.0060 -0.1507 45 1.8620 1.8843 0.0084 0.0223 46 1.9086 1.8697 -0.0038 -0.0389 47 1.8792 1.9086 0.0159 0.0294 1.8555 48 1.8762 1.9045 0.0185 0.0282 1.5268 49 2.0861 1.8402 -0.2514 -0.2458 0.9777 50 1.8897 1.8947 0.0244 0.0049 0.2026 51 2.0426 2.0469 -0.0108 0.0043 -0.3961 52 2.3508 2.3408 -0.0138 -0.0101 0.7299 53 2.0209 1.9787 -0.0387 -0.0422 1.0915 54 2.1383 2.1152 -0.1320 -0.0231 0.1752 55 1.2938 1.5641 0.2832 0.2704 0.9548 56 2.1234 2.0938 -0.0820 -0.0296 0.3609 57 1.9085 1.9098 0.0090 0.0014 58 1.4922 1.6499 0.2020 0.1577 0.7805 59 2.1034 2.0601 -0.0545 -0.0433 0.7945 60 2.0505 2.1145 0.0746 0.0639 0.8572 61 2.1292 2.1042 -0.0201 -0.0250 1.2427 62 1.5135 1.7439 0.2328 0.2305 0.9899 63 1.2684 1.5665 0.3221 0.2982 0.9257 64 1.9655 1.9773 -0.0263 0.0117 -0.4473 65 2.1230 2.0815 -0.1124 -0.0414 0.3685 66 1.8845 1.8604 -0.0337 -0.0241 0.7149 67 2.2757 2.1629 -0.1664 -0.1128 0.6778 68 1.8491 1.8886 0.0320 0.0395 1.2352 69 1.3282 1.5985 0.2922 0.2703 0.9253 70 1.5644 1.7737 0.2073 0.2093 1.0095 71 2.2757 2.1910 -0.1665 -0.0847 0.5088 72 1.8845 1.8750 -0.0338 -0.0096 0.2836 73 2.1230 2.0535 -0.1124 -0.0695 0.6186 74 1.7607 1.7264 -0.0952 -0.0343 0.3600 75 1.8897 1.8888 0.0244 -0.0010 -0.0400 76 2.0426 2.0501 -0.0107 0.0074 -0.6978 77 2.3508 2.3435 -0.0138 -0.0074 0.5317 78 -0.0081 -0.0792 0.0102 -0.0712 -6.9951 79 -3.1134 -2.6833 0.4918 0.4301 0.8744 80 1.8502 1.9302 0.1488 0.0800 0.5376 81 3.1345 3.0896 -3.1347 -0.0449 0.0143 82 0.0292 0.4855 0.4885 0.4563 0.9340 83 -1.2904 -1.1841 0.1455 0.1063 0.7302 84 -3.0111 -2.9855 3.0733 0.0257 0.0083 85 0.1312 0.0567 -0.0656 -0.0745 1.1364 86 0.1295 0.1285 -0.0648 -0.0010 0.0160 87 -3.0114 -3.1126 -0.0621 -0.1012 1.6294 88 1.8124 1.4289 -0.3307 -0.3834 1.1593 89 -2.4541 -2.7645 -0.3140 -0.3103 0.9883 90 -0.3153 -0.6736 -0.3228 -0.3584 1.1100 91 -1.2949 -1.2228 0.1471 0.0721 0.4902 92 0.7218 0.8670 0.1638 0.1452 0.8864 93 2.8606 2.9578 -2.9866 0.0971 -0.0325 94 3.1031 3.0499 -3.1028 -0.0533 0.0172 95 -1.1634 -1.1435 0.0555 0.0199 0.3578 96 0.9755 0.9473 0.0466 -0.0282 -0.6044 97 -0.8395 -0.9370 -0.1158 -0.0975 0.8419 98 -3.0147 -3.0262 3.0512 -0.0115 -0.0038 99 1.0475 1.0354 -0.0483 -0.0121 0.2502 100 1.2596 1.2186 -0.0876 -0.0410 0.4682 101 -0.9156 -0.8707 -0.0622 0.0449 -0.7226 102 -3.1366 -3.0922 3.1215 0.0444 0.0142 103 -3.0157 -3.0591 -0.0351 -0.0434 1.2343 104 1.0923 1.1349 -0.0097 0.0426 105 -1.1287 -1.0867 0.0324 0.0420 1.2990 106 2.5788 2.3600 -0.2406 -0.2188 0.9093 107 -1.6762 -1.8780 -0.2176 -0.2017 0.9271 108 0.4354 0.2613 -0.2177 -0.1741 0.7997 109 0.4673 0.2386 -0.2336 -0.2287 0.9789 110 2.4954 2.2838 -0.2106 -0.2117 1.0050 111 -1.6761 -1.8602 -0.2108 -0.1840 0.8733 112 -1.5608 -1.8199 -0.2566 -0.2591 1.0095 113 0.4673 0.2253 -0.2336 -0.2420 1.0360 114 2.5789 2.3645 -0.2337 -0.2144 0.9173 115 2.1361 1.8617 -0.2789 -0.2744 0.9839 116 -2.0948 -2.3647 -0.2540 -0.2698 1.0624 117 -0.0476 -0.3361 -0.2455 -0.2885 1.1748 118 2.8610 2.9882 0.1259 0.1272 1.0108 119 -0.3147 0.3028 0.6378 0.6175 0.9682 120 -1.6038 -1.3565 0.2675 0.2472 0.9242 121 0.7222 0.8716 0.1393 0.1494 1.0725 122 -2.4535 -1.8138 0.6512 0.6397 0.9822 123 2.5407 2.8101 0.2810 0.2694 0.9589 124 -1.2945 -1.1662 0.1226 0.1282 1.0464 125 1.8130 2.4316 0.6345 0.6185 0.9748 126 0.5240 0.7723 0.2642 0.2483 0.9396 127 0.0002 0.0536 -0.0153 0.0534 -3.4965 128 -3.1414 -3.0500 3.1373 0.0914 0.0291 129 -0.0002 -0.0455 0.0153 -0.0454 -2.9599 130 3.1414 3.0572 -3.1372 -0.0842 0.0268 131 -1.1822 -0.5844 0.5833 0.5978 1.0250 132 1.9673 2.0205 0.0643 0.0532 0.8263 133 -3.1410 -2.5987 0.5431 0.5423 0.9986 134 -0.0001 -0.0406 0.0090 -0.0405 135 -1.1743 -1.1681 0.0508 0.0062 0.1218 136 0.0005 0.4958 0.5296 0.4954 0.9354 137 3.1414 3.0539 -0.0045 -0.0875 138 0.0286 -0.5249 -0.5174 -0.5536 1.0699 139 -3.1137 2.7155 2.6217 5.8292 2.2234 140 3.1342 3.1023 0.0005 -0.0318 141 -0.0082 0.0596 -0.0020 0.0677 142 1.2145 1.0861 -0.1075 -0.1284 1.1941 143 -1.9279 -1.9567 -0.1100 -0.0288 0.2617 144 1.1462 1.0910 -0.0412 -0.0552 1.3406 145 -1.0978 -1.1501 0.0125 -0.0523 -4.1969 146 3.0418 3.0619 0.0220 0.0201 0.9153 147 3.1063 3.0933 -3.1064 -0.0130 0.0042 148 0.8623 0.8523 0.0888 -0.0100 -0.1129 149 -1.2812 -1.2189 0.0983 0.0623 0.6342 150 -1.0470 -1.0255 0.0480 0.0215 0.4473 151 2.9922 3.0166 -3.0400 0.0244 -0.0080 152 0.8486 0.9454 0.1111 0.0968 0.8708 153 0.0158 0.0144 -0.0079 -0.0015 154 1.5015 1.8594 0.3086 0.3579 1.1596 155 -1.6408 -1.8881 -0.2408 -0.2473 1.0271 156 1.6566 1.9151 0.2330 0.2585 1.1094 157 -3.1409 -2.5230 0.5495 0.6178 1.1244 158 0.0000 0.0126 0.0001 0.0126 159 -1.4857 -1.8443 -0.3164 -0.3586 1.1333 160 0.0000 0.0007 0.0000 0.0007 161 3.1409 2.5364 -0.5494 -0.6045 1.1003 162 -0.5944 -1.0906 -0.4821 -0.4962 1.0292 163 2.5480 2.7114 0.0923 0.1634 1.7699 164 -1.8615 -1.9618 -0.1174 -0.1003 0.8546 165 1.2802 1.2280 -0.1039 -0.0522 0.5027 166 0.0001 0.0194 -0.0091 0.0193 167 -3.1414 -3.0741 0.0043 0.0674 168 3.1410 2.6103 -0.5433 -0.5307 0.9769 169 -0.0005 -0.4831 -0.5298 -0.4826 0.9110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0967 1.0997 1.0936 estimate D2E/DX2 ! ! R2 R(1,3) 1.4282 1.3428 1.5026 estimate D2E/DX2 ! ! R3 R(1,15) 1.4186 1.4495 1.3439 estimate D2E/DX2 ! ! R4 R(3,4) 1.1092 1.1003 1.1181 estimate D2E/DX2 ! ! R5 R(3,5) 1.4967 1.4833 1.5369 estimate D2E/DX2 ! ! R6 R(3,17) 1.8984 2.2461 1.5357 estimate D2E/DX2 ! ! R7 R(5,6) 1.1227 1.1261 1.1193 estimate D2E/DX2 ! ! R8 R(5,7) 1.1213 1.1234 1.1193 estimate D2E/DX2 ! ! R9 R(5,8) 1.5133 1.5205 1.5264 estimate D2E/DX2 ! ! R10 R(8,9) 1.1214 1.1234 1.1193 estimate D2E/DX2 ! ! R11 R(8,11) 1.1107 1.1261 1.1192 estimate D2E/DX2 ! ! R12 R(8,14) 1.5141 1.4833 1.5368 estimate D2E/DX2 ! ! R13 R(10,13) 1.4143 1.4092 1.3981 estimate D2E/DX2 ! ! R14 R(10,21) 1.4128 1.4092 1.3982 estimate D2E/DX2 ! ! R15 R(11,20) 1.8342 1.225 2.4497 estimate D2E/DX2 ! ! R16 R(12,14) 1.1092 1.1003 1.1181 estimate D2E/DX2 ! ! R17 R(13,17) 1.5021 1.4975 1.5111 estimate D2E/DX2 ! ! R18 R(13,23) 1.2181 1.2165 1.2198 estimate D2E/DX2 ! ! R19 R(14,15) 1.4363 1.3428 1.5026 estimate D2E/DX2 ! ! R20 R(14,19) 1.8558 2.2 1.5358 estimate D2E/DX2 ! ! R21 R(15,16) 1.0967 1.0997 1.0937 estimate D2E/DX2 ! ! R22 R(17,18) 1.1059 1.0905 1.1213 estimate D2E/DX2 ! ! R23 R(17,19) 1.4251 1.3486 1.5486 estimate D2E/DX2 ! ! R24 R(19,20) 1.1189 1.0905 1.1212 estimate D2E/DX2 ! ! R25 R(19,21) 1.4995 1.4975 1.5111 estimate D2E/DX2 ! ! R26 R(21,22) 1.2182 1.2165 1.2198 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.6307 121.9954 119.6861 estimate D2E/DX2 ! ! A2 A(2,1,15) 121.9544 117.4859 126.0375 estimate D2E/DX2 ! ! A3 A(3,1,15) 117.3958 120.5187 114.2755 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.9698 121.6613 112.2616 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.4672 122.5143 107.3882 estimate D2E/DX2 ! ! A6 A(1,3,17) 89.8945 80.2463 108.66 estimate D2E/DX2 ! ! A7 A(4,3,5) 111.0754 115.7943 111.3632 estimate D2E/DX2 ! ! A8 A(4,3,17) 111.4158 109.0746 110.3701 estimate D2E/DX2 ! ! A9 A(5,3,17) 94.8831 83.3657 106.5733 estimate D2E/DX2 ! ! A10 A(3,5,6) 109.8459 107.6653 108.9265 estimate D2E/DX2 ! ! A11 A(3,5,7) 109.0735 109.3617 109.4899 estimate D2E/DX2 ! ! A12 A(3,5,8) 112.8013 114.618 110.0339 estimate D2E/DX2 ! ! A13 A(6,5,7) 109.2691 106.6837 107.6421 estimate D2E/DX2 ! ! A14 A(6,5,8) 107.9448 109.3531 110.2779 estimate D2E/DX2 ! ! A15 A(7,5,8) 107.8357 108.865 110.4218 estimate D2E/DX2 ! ! A16 A(5,8,9) 108.9945 108.8647 110.2833 estimate D2E/DX2 ! ! A17 A(5,8,11) 108.2394 109.3551 110.4199 estimate D2E/DX2 ! ! A18 A(5,8,14) 114.9627 114.6174 110.0349 estimate D2E/DX2 ! ! A19 A(9,8,11) 107.96 106.6832 107.643 estimate D2E/DX2 ! ! A20 A(9,8,14) 107.1249 109.3555 108.9228 estimate D2E/DX2 ! ! A21 A(11,8,14) 109.3568 107.6709 109.4881 estimate D2E/DX2 ! ! A22 A(13,10,21) 109.1183 107.5006 109.6197 estimate D2E/DX2 ! ! A23 A(8,11,20) 105.4385 119.5245 90.7107 estimate D2E/DX2 ! ! A24 A(10,13,17) 108.5564 108.2733 111.0684 estimate D2E/DX2 ! ! A25 A(10,13,23) 117.2778 117.0335 115.8004 estimate D2E/DX2 ! ! A26 A(17,13,23) 134.1174 134.6932 133.1153 estimate D2E/DX2 ! ! A27 A(8,14,12) 113.3702 115.7898 111.3561 estimate D2E/DX2 ! ! A28 A(8,14,15) 121.1927 122.5176 107.391 estimate D2E/DX2 ! ! A29 A(8,14,19) 89.6183 74.127 106.5747 estimate D2E/DX2 ! ! A30 A(12,14,15) 119.9676 121.6629 112.269 estimate D2E/DX2 ! ! A31 A(12,14,19) 109.4262 109.3465 110.3737 estimate D2E/DX2 ! ! A32 A(15,14,19) 94.5347 85.4991 108.6515 estimate D2E/DX2 ! ! A33 A(1,15,14) 118.0376 120.5176 114.2744 estimate D2E/DX2 ! ! A34 A(1,15,16) 121.1499 117.4867 126.0335 estimate D2E/DX2 ! ! A35 A(14,15,16) 120.5638 121.9957 119.6912 estimate D2E/DX2 ! ! A36 A(3,17,13) 99.9207 86.7162 113.3934 estimate D2E/DX2 ! ! A37 A(3,17,18) 89.7558 72.6728 109.5798 estimate D2E/DX2 ! ! A38 A(3,17,19) 113.2888 112.616 109.6079 estimate D2E/DX2 ! ! A39 A(13,17,18) 119.2631 121.6363 108.7544 estimate D2E/DX2 ! ! A40 A(13,17,19) 106.5942 107.9764 104.1098 estimate D2E/DX2 ! ! A41 A(18,17,19) 123.9248 130.3873 111.3172 estimate D2E/DX2 ! ! A42 A(14,19,17) 108.2079 105.9431 109.6104 estimate D2E/DX2 ! ! A43 A(14,19,20) 91.5901 76.1003 109.5815 estimate D2E/DX2 ! ! A44 A(14,19,21) 101.6269 89.6343 113.3939 estimate D2E/DX2 ! ! A45 A(17,19,20) 125.5339 130.3873 111.3097 estimate D2E/DX2 ! ! A46 A(17,19,21) 107.4275 107.9764 104.1052 estimate D2E/DX2 ! ! A47 A(20,19,21) 117.6543 121.6363 108.7612 estimate D2E/DX2 ! ! A48 A(11,20,19) 98.9182 100.8812 89.9751 estimate D2E/DX2 ! ! A49 A(10,21,19) 108.2174 108.2733 111.0674 estimate D2E/DX2 ! ! A50 A(10,21,22) 117.4603 117.0335 115.8103 estimate D2E/DX2 ! ! A51 A(19,21,22) 134.2714 134.6932 133.1064 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -4.5402 -0.4631 0.7026 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -153.7434 -178.3838 -122.0256 estimate D2E/DX2 ! ! D3 D(2,1,3,17) 110.5938 106.0102 123.0617 estimate D2E/DX2 ! ! D4 D(15,1,3,4) 177.0223 179.595 -179.6148 estimate D2E/DX2 ! ! D5 D(15,1,3,5) 27.8191 1.6743 57.657 estimate D2E/DX2 ! ! D6 D(15,1,3,17) -67.8437 -73.9318 -57.2557 estimate D2E/DX2 ! ! D7 D(2,1,15,14) -171.0538 -172.5234 179.6524 estimate D2E/DX2 ! ! D8 D(2,1,15,16) 3.2478 7.5171 0.0036 estimate D2E/DX2 ! ! D9 D(3,1,15,14) 7.3616 7.4211 -0.0066 estimate D2E/DX2 ! ! D10 D(3,1,15,16) -178.3368 -172.5384 -179.6554 estimate D2E/DX2 ! ! D11 D(1,3,5,6) 81.8707 103.8401 65.9394 estimate D2E/DX2 ! ! D12 D(1,3,5,7) -158.3924 -140.6117 -176.5946 estimate D2E/DX2 ! ! D13 D(1,3,5,8) -38.5968 -18.0635 -55.0589 estimate D2E/DX2 ! ! D14 D(4,3,5,6) -70.0641 -74.1943 -57.3425 estimate D2E/DX2 ! ! D15 D(4,3,5,7) 49.6727 41.3539 60.1236 estimate D2E/DX2 ! ! D16 D(4,3,5,8) 169.4683 163.9021 -178.3407 estimate D2E/DX2 ! ! D17 D(17,3,5,6) 174.7436 177.7949 -177.7651 estimate D2E/DX2 ! ! D18 D(17,3,5,7) -65.5196 -66.6569 -60.2991 estimate D2E/DX2 ! ! D19 D(17,3,5,8) 54.276 55.8913 61.2366 estimate D2E/DX2 ! ! D20 D(1,3,17,13) -53.6884 -48.1023 -61.3727 estimate D2E/DX2 ! ! D21 D(1,3,17,18) -173.3911 -172.7316 176.9134 estimate D2E/DX2 ! ! D22 D(1,3,17,19) 59.3238 60.0161 54.4811 estimate D2E/DX2 ! ! D23 D(4,3,17,13) 69.8179 72.1692 62.126 estimate D2E/DX2 ! ! D24 D(4,3,17,18) -49.8848 -52.4601 -59.5878 estimate D2E/DX2 ! ! D25 D(4,3,17,19) -177.1698 -179.7124 177.9798 estimate D2E/DX2 ! ! D26 D(5,3,17,13) -175.2729 -172.7873 -176.8148 estimate D2E/DX2 ! ! D27 D(5,3,17,18) 65.0244 62.5834 61.4714 estimate D2E/DX2 ! ! D28 D(5,3,17,19) -62.2607 -64.6689 -60.961 estimate D2E/DX2 ! ! D29 D(3,5,8,9) 135.2192 147.7535 120.184 estimate D2E/DX2 ! ! D30 D(3,5,8,11) -107.6002 -96.042 -120.9751 estimate D2E/DX2 ! ! D31 D(3,5,8,14) 14.9714 24.9458 0.0003 estimate D2E/DX2 ! ! D32 D(6,5,8,9) 13.669 26.7741 -0.0002 estimate D2E/DX2 ! ! D33 D(6,5,8,11) 130.8496 142.9786 118.8407 estimate D2E/DX2 ! ! D34 D(6,5,8,14) -106.5789 -96.0336 -120.1839 estimate D2E/DX2 ! ! D35 D(7,5,8,9) -104.274 -89.43 -118.8378 estimate D2E/DX2 ! ! D36 D(7,5,8,11) 12.9066 26.7745 0.0031 estimate D2E/DX2 ! ! D37 D(7,5,8,14) 135.4781 147.7623 120.9785 estimate D2E/DX2 ! ! D38 D(5,8,11,20) 106.6701 122.3906 90.4359 estimate D2E/DX2 ! ! D39 D(9,8,11,20) -135.4855 -120.026 -149.1285 estimate D2E/DX2 ! ! D40 D(14,8,11,20) -19.2564 -2.7289 -30.8647 estimate D2E/DX2 ! ! D41 D(5,8,14,12) 171.2116 163.9227 178.3443 estimate D2E/DX2 ! ! D42 D(5,8,14,15) 17.3488 -18.031 55.0558 estimate D2E/DX2 ! ! D43 D(5,8,14,19) -77.7223 -91.8886 -61.2319 estimate D2E/DX2 ! ! D44 D(9,8,14,12) 49.9394 41.3802 57.3411 estimate D2E/DX2 ! ! D45 D(9,8,14,15) -103.9234 -140.5736 -65.9473 estimate D2E/DX2 ! ! D46 D(9,8,14,19) 161.0055 145.5688 177.7649 estimate D2E/DX2 ! ! D47 D(11,8,14,12) -66.8193 -74.1673 -60.1229 estimate D2E/DX2 ! ! D48 D(11,8,14,15) 139.3179 103.8789 176.5887 estimate D2E/DX2 ! ! D49 D(11,8,14,19) 44.2468 30.0214 60.3009 estimate D2E/DX2 ! ! D50 D(21,10,13,17) 3.0714 0.0098 -1.7415 estimate D2E/DX2 ! ! D51 D(21,10,13,23) -174.7521 -179.9869 179.5169 estimate D2E/DX2 ! ! D52 D(13,10,21,19) -2.6086 -0.0098 1.7463 estimate D2E/DX2 ! ! D53 D(13,10,21,22) 175.1653 179.9869 -179.5099 estimate D2E/DX2 ! ! D54 D(8,11,20,19) -33.4836 -67.7362 -0.8987 estimate D2E/DX2 ! ! D55 D(10,13,17,3) 115.7662 112.7207 120.0921 estimate D2E/DX2 ! ! D56 D(10,13,17,18) -148.8952 -179.9687 -117.7339 estimate D2E/DX2 ! ! D57 D(10,13,17,19) -2.3286 -0.0061 1.0303 estimate D2E/DX2 ! ! D58 D(23,13,17,3) -66.9288 -67.2835 -61.46 estimate D2E/DX2 ! ! D59 D(23,13,17,18) 28.4098 0.0271 60.714 estimate D2E/DX2 ! ! D60 D(23,13,17,19) 174.9764 179.9897 179.4782 estimate D2E/DX2 ! ! D61 D(8,14,15,1) -30.0764 1.6407 -57.6479 estimate D2E/DX2 ! ! D62 D(8,14,15,16) 155.5872 -178.4017 122.0252 estimate D2E/DX2 ! ! D63 D(12,14,15,1) 177.7496 179.5738 179.6261 estimate D2E/DX2 ! ! D64 D(12,14,15,16) 3.4132 -0.4686 -0.7008 estimate D2E/DX2 ! ! D65 D(19,14,15,1) 62.2278 69.5829 57.2636 estimate D2E/DX2 ! ! D66 D(19,14,15,16) -112.1086 -110.4595 -123.0633 estimate D2E/DX2 ! ! D67 D(8,14,19,17) 62.5086 65.6723 60.9523 estimate D2E/DX2 ! ! D68 D(8,14,19,20) -65.8942 -62.9002 -61.4735 estimate D2E/DX2 ! ! D69 D(8,14,19,21) 175.4365 174.2841 176.8022 estimate D2E/DX2 ! ! D70 D(12,14,19,17) 177.2343 177.9782 -177.9942 estimate D2E/DX2 ! ! D71 D(12,14,19,20) 48.8315 49.4056 59.5801 estimate D2E/DX2 ! ! D72 D(12,14,19,21) -69.8378 -73.41 -62.1442 estimate D2E/DX2 ! ! D73 D(15,14,19,17) -58.7584 -59.9881 -54.4897 estimate D2E/DX2 ! ! D74 D(15,14,19,20) 172.8388 171.4394 -176.9154 estimate D2E/DX2 ! ! D75 D(15,14,19,21) 54.1695 48.6237 61.3603 estimate D2E/DX2 ! ! D76 D(3,17,19,14) 0.8228 0.907 0.006 estimate D2E/DX2 ! ! D77 D(3,17,19,20) 106.5358 86.0318 121.397 estimate D2E/DX2 ! ! D78 D(3,17,19,21) -108.1807 -94.0099 -121.6037 estimate D2E/DX2 ! ! D79 D(13,17,19,14) 109.7271 94.9169 121.6165 estimate D2E/DX2 ! ! D80 D(13,17,19,20) -144.5598 -179.9582 -116.9926 estimate D2E/DX2 ! ! D81 D(13,17,19,21) 0.7237 0.0 0.0068 estimate D2E/DX2 ! ! D82 D(18,17,19,14) -105.6715 -85.1249 -121.3861 estimate D2E/DX2 ! ! D83 D(18,17,19,20) 0.0415 0.0 0.0049 estimate D2E/DX2 ! ! D84 D(18,17,19,21) 145.325 179.9582 117.0042 estimate D2E/DX2 ! ! D85 D(17,19,20,11) -62.4876 -34.0592 -89.3036 estimate D2E/DX2 ! ! D86 D(21,19,20,11) 155.3518 145.9875 156.5691 estimate D2E/DX2 ! ! D87 D(14,19,21,10) -112.4021 -106.6553 -120.1041 estimate D2E/DX2 ! ! D88 D(14,19,21,22) 70.3569 73.3489 61.4449 estimate D2E/DX2 ! ! D89 D(17,19,21,10) 1.1105 0.0061 -1.042 estimate D2E/DX2 ! ! D90 D(17,19,21,22) -176.1305 -179.9897 -179.493 estimate D2E/DX2 ! ! D91 D(20,19,21,10) 149.5615 179.9687 117.7144 estimate D2E/DX2 ! ! D92 D(20,19,21,22) -27.6795 -0.0271 -60.7366 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301958 -0.681256 0.117752 2 1 0 -2.225776 -1.257678 0.248247 3 6 0 -0.073235 -1.337431 -0.197530 4 1 0 -0.012405 -2.444031 -0.242930 5 6 0 1.248548 -0.740462 0.172135 6 1 0 1.484069 -0.970937 1.245371 7 1 0 2.045098 -1.179147 -0.483973 8 6 0 1.281945 0.762587 -0.000136 9 1 0 1.768471 1.222349 0.899516 10 8 0 -2.284730 0.136930 -2.564946 11 1 0 1.909317 0.997084 -0.886131 12 1 0 -0.033163 2.526034 -0.126734 13 6 0 -1.481992 -1.012259 -2.377523 14 6 0 -0.073853 1.418004 -0.157593 15 6 0 -1.279183 0.733576 0.218826 16 1 0 -2.181230 1.297939 0.484425 17 6 0 -0.115247 -0.573654 -1.935015 18 1 0 0.765120 -1.180309 -2.217830 19 6 0 -0.128850 0.851337 -1.923901 20 1 0 0.732404 1.511999 -2.195292 21 6 0 -1.500970 1.290613 -2.339623 22 8 0 -2.020561 2.372353 -2.548797 23 8 0 -1.985331 -2.092231 -2.630875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096691 0.000000 3 C 1.428190 2.199661 0.000000 4 H 2.213688 2.558848 1.109200 0.000000 5 C 2.551773 3.513436 1.496708 2.159729 0.000000 6 H 3.019501 3.852198 2.154410 2.573807 1.122687 7 H 3.436968 4.333898 2.143464 2.427210 1.121344 8 C 2.962285 4.055523 2.507100 3.466509 1.513258 9 H 3.696268 4.746440 3.338842 4.233089 2.156856 10 O 2.971891 3.140456 3.559368 4.149286 4.554720 11 H 3.759906 4.844560 3.139211 3.993494 2.139067 12 H 3.457791 4.389150 3.864321 4.971466 3.521662 13 C 2.523564 2.740094 2.615856 2.960768 3.745728 14 C 2.447641 3.457565 2.755725 3.863466 2.552732 15 C 1.418620 2.204994 2.432433 3.451830 2.926498 16 H 2.196538 2.566893 3.442946 4.385794 4.001998 17 C 2.373545 3.112693 1.898414 2.524289 2.515520 18 H 3.158609 3.877239 2.192975 2.470175 2.477720 19 C 2.809514 3.682834 2.788217 3.701172 2.970592 20 H 3.781424 4.732106 3.572025 4.473995 3.308277 21 C 3.156987 3.703540 3.678805 4.534260 4.241939 22 O 4.117208 4.587232 4.804481 5.705022 5.270689 23 O 3.164301 3.007264 3.185436 3.117448 4.487997 6 7 8 9 10 6 H 0.000000 7 H 1.829955 0.000000 8 C 2.144119 2.141688 0.000000 9 H 2.238527 2.785272 1.121366 0.000000 10 O 5.472635 4.980955 4.437439 5.441421 0.000000 11 H 2.932105 2.217238 1.110662 1.805302 4.598729 12 H 4.051354 4.263232 2.203470 2.449218 4.089284 13 C 4.682370 4.006713 4.054799 5.128154 1.414266 14 C 3.178438 3.367739 1.514118 2.133054 3.510623 15 C 3.405102 3.899137 2.570634 3.160764 3.019354 16 H 4.377357 4.993555 3.537652 3.972173 3.264555 17 C 3.581969 2.671934 2.735222 3.848192 2.368206 18 H 3.543231 2.155134 2.993345 4.061689 3.340238 19 C 3.995807 3.304891 2.387277 3.421865 2.359901 20 H 4.309076 3.448774 2.383763 3.276457 3.336248 21 C 5.184327 4.702951 3.673775 4.602817 1.412811 22 O 6.152702 5.779813 4.471417 5.250728 2.251036 23 O 5.321591 4.656959 5.074038 6.127082 2.250143 11 12 13 14 15 11 H 0.000000 12 H 2.586040 0.000000 13 C 4.214580 4.436741 0.000000 14 C 2.154276 1.109206 3.580101 0.000000 15 C 3.384804 2.210177 3.135299 1.436298 0.000000 16 H 4.324525 2.548711 3.743888 2.206273 1.096694 17 C 2.768796 3.589524 1.502059 2.669765 2.775361 18 H 2.797078 4.329771 2.259038 3.420480 3.712064 19 C 2.291797 2.458368 2.347287 1.855796 2.434833 20 H 1.834166 2.427611 3.362831 2.193423 3.237343 21 C 3.718717 2.928753 2.303262 2.610392 2.627764 22 O 4.483277 3.136839 3.431470 3.227741 3.300753 23 O 5.268423 5.604467 1.218145 4.700279 4.074878 16 17 18 19 20 16 H 0.000000 17 C 3.691184 0.000000 18 H 4.703708 1.105920 0.000000 19 C 3.195583 1.425099 2.239009 0.000000 20 H 3.964337 2.266319 2.692601 1.118877 0.000000 21 C 2.904833 2.357844 3.354915 1.499500 2.248955 22 O 3.221897 3.561729 4.526695 2.506503 2.905855 23 O 4.608332 2.507492 2.926976 3.551187 4.535007 21 22 23 21 C 0.000000 22 O 1.218150 0.000000 23 O 3.429733 4.465478 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577788 0.722440 1.380650 2 1 0 -0.057556 1.348011 2.116007 3 6 0 -1.295809 1.316234 0.298253 4 1 0 -1.404549 2.417409 0.221356 5 6 0 -2.445660 0.614965 -0.354588 6 1 0 -3.378160 0.765625 0.252182 7 1 0 -2.599219 1.040037 -1.380816 8 6 0 -2.218844 -0.874221 -0.498910 9 1 0 -3.150339 -1.416891 -0.190223 10 8 0 2.056236 0.129905 0.138493 11 1 0 -2.033206 -1.095250 -1.571410 12 1 0 -1.036015 -2.539229 0.328099 13 6 0 1.251541 1.212175 -0.287310 14 6 0 -1.082315 -1.430998 0.332267 15 6 0 -0.540529 -0.694452 1.439931 16 1 0 -0.029847 -1.214734 2.259229 17 6 0 0.005196 0.661453 -0.919377 18 1 0 -0.481736 1.226277 -1.736036 19 6 0 0.131723 -0.757878 -0.899399 20 1 0 -0.238730 -1.454980 -1.692305 21 6 0 1.440045 -1.082929 -0.242791 22 8 0 2.051319 -2.114833 -0.029698 23 8 0 1.692944 2.335302 -0.121099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2790851 0.9554905 0.6919582 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7156087540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.427265893703E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9991 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.57730 -1.45743 -1.44453 -1.36563 -1.21050 Alpha occ. eigenvalues -- -1.19943 -1.18621 -0.96364 -0.88969 -0.87686 Alpha occ. eigenvalues -- -0.83217 -0.80833 -0.68501 -0.65997 -0.65401 Alpha occ. eigenvalues -- -0.64739 -0.63140 -0.59893 -0.58264 -0.56826 Alpha occ. eigenvalues -- -0.55430 -0.54810 -0.53527 -0.52820 -0.52547 Alpha occ. eigenvalues -- -0.48522 -0.47225 -0.45857 -0.45299 -0.44983 Alpha occ. eigenvalues -- -0.42520 -0.42291 -0.37591 -0.35625 Alpha virt. eigenvalues -- -0.00619 0.00240 0.01468 0.05967 0.06714 Alpha virt. eigenvalues -- 0.08069 0.09418 0.10174 0.11047 0.11278 Alpha virt. eigenvalues -- 0.11830 0.12420 0.12995 0.13158 0.13816 Alpha virt. eigenvalues -- 0.13832 0.14069 0.14580 0.15128 0.15442 Alpha virt. eigenvalues -- 0.15619 0.15961 0.17012 0.18054 0.18936 Alpha virt. eigenvalues -- 0.19806 0.23012 0.23103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173622 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.839731 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.036137 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.860924 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153558 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900131 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.906494 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.155292 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.910259 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.263195 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.911471 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860284 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.672209 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.044532 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.180517 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843440 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.209357 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835210 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.205288 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.831614 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.673747 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265213 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.267774 Mulliken charges: 1 1 C -0.173622 2 H 0.160269 3 C -0.036137 4 H 0.139076 5 C -0.153558 6 H 0.099869 7 H 0.093506 8 C -0.155292 9 H 0.089741 10 O -0.263195 11 H 0.088529 12 H 0.139716 13 C 0.327791 14 C -0.044532 15 C -0.180517 16 H 0.156560 17 C -0.209357 18 H 0.164790 19 C -0.205288 20 H 0.168386 21 C 0.326253 22 O -0.265213 23 O -0.267774 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013353 3 C 0.102939 5 C 0.039817 8 C 0.022977 10 O -0.263195 13 C 0.327791 14 C 0.095184 15 C -0.023957 17 C -0.044567 19 C -0.036903 21 C 0.326253 22 O -0.265213 23 O -0.267774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9221 Y= -0.3561 Z= -1.4911 Tot= 6.1173 N-N= 4.767156087540D+02 E-N=-8.553661926184D+02 KE=-4.729085876291D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005879146 0.065305382 0.045079587 2 1 -0.000198472 0.001070107 0.000354756 3 6 0.006953042 0.022351157 -0.042180038 4 1 -0.007880228 0.002880429 -0.005031358 5 6 -0.002396040 0.004319798 0.014996609 6 1 0.000651752 -0.004273697 -0.000400775 7 1 0.001910732 -0.004360089 0.003233371 8 6 -0.000588238 0.008373900 0.036371766 9 1 0.003617366 0.000518091 0.001336432 10 8 -0.000825593 -0.000711302 -0.001289624 11 1 0.011517010 0.005036067 -0.000570381 12 1 -0.004183254 -0.003953788 -0.000659867 13 6 0.005986652 0.015967802 -0.014511727 14 6 0.006996860 -0.029347849 -0.048153047 15 6 -0.004778476 -0.062864857 0.019284238 16 1 0.000242386 -0.000153118 -0.001421467 17 6 0.007019133 -0.073844201 0.013348772 18 1 -0.002756247 0.006123114 -0.017020467 19 6 -0.002507170 0.074943739 0.028151018 20 1 -0.009849477 -0.009618295 -0.019318308 21 6 0.004805338 -0.016816623 -0.013652553 22 8 -0.003685455 0.000136736 0.001265292 23 8 -0.004172476 -0.001082504 0.000787770 ------------------------------------------------------------------- Cartesian Forces: Max 0.074943739 RMS 0.021622342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062663816 RMS 0.008129267 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 --- 0.00856 0.00894 0.01062 0.01194 0.01343 Eigenvalues --- 0.01715 0.01774 0.02082 0.02410 0.03005 Eigenvalues --- 0.03274 0.03529 0.03689 0.03826 0.04011 Eigenvalues --- 0.04081 0.04279 0.05012 0.05434 0.05553 Eigenvalues --- 0.06188 0.06416 0.06604 0.07256 0.07588 Eigenvalues --- 0.08424 0.09075 0.09680 0.10125 0.10419 Eigenvalues --- 0.11144 0.11707 0.13344 0.14745 0.15902 Eigenvalues --- 0.15987 0.18164 0.20995 0.24969 0.24973 Eigenvalues --- 0.25213 0.27210 0.28758 0.30640 0.30858 Eigenvalues --- 0.31272 0.31293 0.31426 0.31428 0.31660 Eigenvalues --- 0.32682 0.32685 0.32804 0.33034 0.34050 Eigenvalues --- 0.34051 0.36278 0.36629 0.40955 0.41860 Eigenvalues --- 0.42317 0.96207 0.962101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D59 D58 D60 D51 D90 1 0.45540 0.44675 0.44438 -0.31264 -0.22508 D88 D92 D53 D50 D52 1 -0.22469 -0.21930 0.12078 0.11152 -0.09830 QST in optimization variable space. Eigenvectors 1 and 16 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00188 -0.00188 0.04560 0.04081 2 R2 0.04780 0.04780 -0.00070 0.00894 3 R3 -0.03448 -0.03448 0.00240 0.01062 4 R4 0.00550 0.00550 0.00002 0.01194 5 R5 0.01564 0.01564 -0.00481 0.01343 6 R6 -0.21763 -0.21763 -0.00248 0.01715 7 R7 -0.00211 -0.00211 0.00133 0.01774 8 R8 -0.00127 -0.00127 -0.00367 0.02082 9 R9 0.00111 0.00111 -0.00737 0.02410 10 R10 -0.00128 -0.00128 -0.00026 0.03005 11 R11 -0.00207 -0.00207 0.00193 0.03274 12 R12 0.02051 0.02051 0.00266 0.03529 13 R13 -0.00362 -0.00362 -0.00054 0.03689 14 R14 -0.00398 -0.00398 0.00203 0.03826 15 R15 0.37260 0.37260 0.00633 0.04011 16 R16 0.00550 0.00550 0.00118 0.00856 17 R17 0.00476 0.00476 0.00051 0.04279 18 R18 0.00100 0.00100 -0.00460 0.05012 19 R19 0.04853 0.04853 -0.00419 0.05434 20 R20 -0.20160 -0.20160 -0.00566 0.05553 21 R21 -0.00187 -0.00187 -0.00425 0.06188 22 R22 0.00949 0.00949 -0.00019 0.06416 23 R23 0.06509 0.06509 0.00214 0.06604 24 R24 0.00794 0.00794 -0.00072 0.07256 25 R25 0.00394 0.00394 0.00058 0.07588 26 R26 0.00100 0.00100 -0.00218 0.08424 27 A1 -0.00729 -0.00729 -0.00137 0.09075 28 A2 0.02380 0.02380 -0.00286 0.09680 29 A3 -0.01646 -0.01646 0.00814 0.10125 30 A4 -0.02546 -0.02546 0.00005 0.10419 31 A5 -0.03641 -0.03641 0.01226 0.11144 32 A6 0.07354 0.07354 0.00397 0.11707 33 A7 -0.01160 -0.01160 -0.00104 0.13344 34 A8 0.00536 0.00536 0.00437 0.14745 35 A9 0.06299 0.06299 0.00082 0.15902 36 A10 0.00154 0.00154 0.00106 0.15987 37 A11 0.00138 0.00138 0.00106 0.18164 38 A12 -0.01134 -0.01134 -0.01066 0.20995 39 A13 0.00373 0.00373 0.00041 0.24969 40 A14 0.00465 0.00465 -0.00357 0.24973 41 A15 0.00041 0.00041 0.00325 0.25213 42 A16 0.00428 0.00428 -0.00207 0.27210 43 A17 0.00074 0.00074 -0.00214 0.28758 44 A18 -0.01184 -0.01184 0.00335 0.30640 45 A19 0.00171 0.00171 0.01248 0.30858 46 A20 -0.00092 -0.00092 0.00653 0.31272 47 A21 0.00673 0.00673 0.00064 0.31293 48 A22 0.00643 0.00643 0.00144 0.31426 49 A23 -0.07959 -0.07959 0.00056 0.31428 50 A24 0.00928 0.00928 0.00926 0.31660 51 A25 -0.00422 -0.00422 -0.00058 0.32682 52 A26 -0.00529 -0.00529 0.00030 0.32685 53 A27 -0.00922 -0.00922 0.02490 0.32804 54 A28 -0.03746 -0.03746 -0.00232 0.33034 55 A29 0.08920 0.08920 -0.00023 0.34050 56 A30 -0.02493 -0.02493 -0.00002 0.34051 57 A31 0.00424 0.00424 -0.00079 0.36278 58 A32 0.05941 0.05941 -0.00464 0.36629 59 A33 -0.01502 -0.01502 0.02052 0.40955 60 A34 0.02282 0.02282 -0.01506 0.41860 61 A35 -0.00782 -0.00782 -0.00205 0.42317 62 A36 0.07367 0.07367 0.00076 0.96207 63 A37 0.10394 0.10394 0.00120 0.96210 64 A38 -0.00471 -0.00471 0.000001000.00000 65 A39 -0.03892 -0.03892 0.000001000.00000 66 A40 -0.01298 -0.01298 0.000001000.00000 67 A41 -0.05777 -0.05777 0.000001000.00000 68 A42 0.00968 0.00968 0.000001000.00000 69 A43 0.09435 0.09435 0.000001000.00000 70 A44 0.06744 0.06744 0.000001000.00000 71 A45 -0.05572 -0.05572 0.000001000.00000 72 A46 -0.01057 -0.01057 0.000001000.00000 73 A47 -0.03743 -0.03743 0.000001000.00000 74 A48 -0.02807 -0.02807 0.000001000.00000 75 A49 0.00803 0.00803 0.000001000.00000 76 A50 -0.00348 -0.00348 0.000001000.00000 77 A51 -0.00471 -0.00471 0.000001000.00000 78 D1 -0.00247 -0.00247 0.000001000.00000 79 D2 0.16255 0.16255 0.000001000.00000 80 D3 0.04554 0.04554 0.000001000.00000 81 D4 -0.00495 -0.00495 0.000001000.00000 82 D5 0.16007 0.16007 0.000001000.00000 83 D6 0.04305 0.04305 0.000001000.00000 84 D7 -0.02194 -0.02194 0.000001000.00000 85 D8 -0.02266 -0.02266 0.000001000.00000 86 D9 -0.01995 -0.01995 0.000001000.00000 87 D10 -0.02067 -0.02067 0.000001000.00000 88 D11 -0.11007 -0.11007 0.000001000.00000 89 D12 -0.10373 -0.10373 0.000001000.00000 90 D13 -0.10952 -0.10952 0.000001000.00000 91 D14 0.04330 0.04330 0.000001000.00000 92 D15 0.04965 0.04965 0.000001000.00000 93 D16 0.04386 0.04386 0.000001000.00000 94 D17 0.01120 0.01120 0.000001000.00000 95 D18 0.01755 0.01755 0.000001000.00000 96 D19 0.01176 0.01176 0.000001000.00000 97 D20 -0.03801 -0.03801 0.000001000.00000 98 D21 -0.02599 -0.02599 0.000001000.00000 99 D22 -0.01478 -0.01478 0.000001000.00000 100 D23 -0.03025 -0.03025 0.000001000.00000 101 D24 -0.01823 -0.01823 0.000001000.00000 102 D25 -0.00701 -0.00701 0.000001000.00000 103 D26 -0.01189 -0.01189 0.000001000.00000 104 D27 0.00013 0.00013 0.000001000.00000 105 D28 0.01135 0.01135 0.000001000.00000 106 D29 -0.07819 -0.07819 0.000001000.00000 107 D30 -0.07339 -0.07339 0.000001000.00000 108 D31 -0.07224 -0.07224 0.000001000.00000 109 D32 -0.07611 -0.07611 0.000001000.00000 110 D33 -0.07132 -0.07132 0.000001000.00000 111 D34 -0.07016 -0.07016 0.000001000.00000 112 D35 -0.08323 -0.08323 0.000001000.00000 113 D36 -0.07843 -0.07843 0.000001000.00000 114 D37 -0.07728 -0.07728 0.000001000.00000 115 D38 -0.08790 -0.08790 0.000001000.00000 116 D39 -0.08149 -0.08149 0.000001000.00000 117 D40 -0.07805 -0.07805 0.000001000.00000 118 D41 0.04406 0.04406 0.000001000.00000 119 D42 0.21025 0.21025 0.000001000.00000 120 D43 0.08834 0.08834 0.000001000.00000 121 D44 0.04688 0.04688 0.000001000.00000 122 D45 0.21307 0.21307 0.000001000.00000 123 D46 0.09116 0.09116 0.000001000.00000 124 D47 0.04185 0.04185 0.000001000.00000 125 D48 0.20804 0.20804 0.000001000.00000 126 D49 0.08613 0.08613 0.000001000.00000 127 D50 -0.00297 -0.00297 0.000001000.00000 128 D51 0.00227 0.00227 0.000001000.00000 129 D52 0.00323 0.00323 0.000001000.00000 130 D53 -0.00043 -0.00043 0.000001000.00000 131 D54 0.18759 0.18759 0.000001000.00000 132 D55 0.02401 0.02401 0.000001000.00000 133 D56 0.17928 0.17928 0.000001000.00000 134 D57 0.00208 0.00208 0.000001000.00000 135 D58 0.01766 0.01766 0.000001000.00000 136 D59 0.17293 0.17293 0.000001000.00000 137 D60 -0.00428 -0.00428 0.000001000.00000 138 D61 -0.16994 -0.16994 0.000001000.00000 139 D62 -0.17106 -0.17106 0.000001000.00000 140 D63 0.00333 0.00333 0.000001000.00000 141 D64 0.00222 0.00222 0.000001000.00000 142 D65 -0.03295 -0.03295 0.000001000.00000 143 D66 -0.03407 -0.03407 0.000001000.00000 144 D67 -0.01474 -0.01474 0.000001000.00000 145 D68 0.00164 0.00164 0.000001000.00000 146 D69 0.00695 0.00695 0.000001000.00000 147 D70 0.01040 0.01040 0.000001000.00000 148 D71 0.02678 0.02678 0.000001000.00000 149 D72 0.03210 0.03210 0.000001000.00000 150 D73 0.01255 0.01255 0.000001000.00000 151 D74 0.02894 0.02894 0.000001000.00000 152 D75 0.03425 0.03425 0.000001000.00000 153 D76 -0.00117 -0.00117 0.000001000.00000 154 D77 0.10341 0.10341 0.000001000.00000 155 D78 -0.07775 -0.07775 0.000001000.00000 156 D79 0.07656 0.07656 0.000001000.00000 157 D80 0.18115 0.18115 0.000001000.00000 158 D81 -0.00001 -0.00001 0.000001000.00000 159 D82 -0.10206 -0.10206 0.000001000.00000 160 D83 0.00252 0.00252 0.000001000.00000 161 D84 -0.17863 -0.17863 0.000001000.00000 162 D85 -0.16292 -0.16292 0.000001000.00000 163 D86 0.02753 0.02753 0.000001000.00000 164 D87 -0.03822 -0.03822 0.000001000.00000 165 D88 -0.03382 -0.03382 0.000001000.00000 166 D89 -0.00218 -0.00218 0.000001000.00000 167 D90 0.00222 0.00222 0.000001000.00000 168 D91 -0.17510 -0.17510 0.000001000.00000 169 D92 -0.17071 -0.17071 0.000001000.00000 RFO step: Lambda0=7.035637083D-02 Lambda=-1.29522858D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.02874447 RMS(Int)= 0.00149376 Iteration 2 RMS(Cart)= 0.00121125 RMS(Int)= 0.00065850 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00065849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07245 -0.00035 0.00000 0.00086 0.00086 2.07330 R2 2.69889 0.01588 0.00000 -0.02115 -0.02089 2.67800 R3 2.68080 -0.06266 0.00000 -0.00925 -0.00902 2.67178 R4 2.09608 -0.00310 0.00000 -0.00460 -0.00460 2.09149 R5 2.82837 0.00673 0.00000 -0.00434 -0.00386 2.82451 R6 3.58748 -0.00019 0.00000 0.12917 0.12867 3.71615 R7 2.12157 0.00063 0.00000 0.00149 0.00149 2.12307 R8 2.11903 0.00117 0.00000 0.00132 0.00132 2.12035 R9 2.85964 -0.00023 0.00000 0.00063 0.00102 2.86066 R10 2.11908 0.00285 0.00000 0.00221 0.00221 2.12129 R11 2.09885 0.00991 0.00000 0.00777 0.00863 2.10747 R12 2.86127 -0.00355 0.00000 -0.01090 -0.01150 2.84977 R13 2.67258 -0.00564 0.00000 -0.00082 -0.00137 2.67121 R14 2.66983 -0.00468 0.00000 -0.00022 -0.00076 2.66907 R15 3.46607 0.01311 0.00000 -0.19986 -0.19931 3.26677 R16 2.09610 -0.00412 0.00000 -0.00511 -0.00511 2.09098 R17 2.83848 0.00026 0.00000 -0.00217 -0.00199 2.83649 R18 2.30196 0.00252 0.00000 -0.00009 -0.00009 2.30187 R19 2.71421 0.01056 0.00000 -0.02401 -0.02404 2.69017 R20 3.50695 -0.00217 0.00000 0.11246 0.11264 3.61959 R21 2.07245 -0.00062 0.00000 0.00072 0.00072 2.07318 R22 2.08989 -0.00120 0.00000 -0.00582 -0.00582 2.08407 R23 2.69305 0.03478 0.00000 -0.01829 -0.01820 2.67485 R24 2.11437 -0.00532 0.00000 -0.00827 -0.00964 2.10473 R25 2.83364 0.00035 0.00000 -0.00171 -0.00151 2.83214 R26 2.30197 0.00148 0.00000 -0.00028 -0.00028 2.30169 A1 2.10540 -0.00080 0.00000 0.00585 0.00591 2.11131 A2 2.12851 -0.00304 0.00000 -0.01402 -0.01393 2.11458 A3 2.04894 0.00371 0.00000 0.00752 0.00707 2.05601 A4 2.11132 -0.00059 0.00000 0.00720 0.00669 2.11801 A5 2.12000 -0.00868 0.00000 0.00903 0.00826 2.12826 A6 1.56895 0.01367 0.00000 -0.01547 -0.01495 1.55401 A7 1.93863 0.00313 0.00000 0.01105 0.01065 1.94928 A8 1.94457 -0.01179 0.00000 -0.01707 -0.01719 1.92739 A9 1.65602 0.00847 0.00000 -0.02179 -0.02199 1.63403 A10 1.91717 -0.00067 0.00000 -0.00268 -0.00258 1.91460 A11 1.90369 0.00040 0.00000 -0.00018 -0.00016 1.90353 A12 1.96875 -0.00374 0.00000 0.00184 0.00157 1.97033 A13 1.90710 -0.00268 0.00000 -0.00743 -0.00748 1.89963 A14 1.88399 0.00361 0.00000 0.00695 0.00687 1.89087 A15 1.88209 0.00311 0.00000 0.00125 0.00149 1.88357 A16 1.90231 0.00235 0.00000 0.00825 0.00814 1.91045 A17 1.88913 0.00539 0.00000 -0.00485 -0.00292 1.88622 A18 2.00648 -0.00760 0.00000 -0.00356 -0.00485 2.00163 A19 1.88426 -0.00173 0.00000 -0.00229 -0.00283 1.88142 A20 1.86968 0.00478 0.00000 0.01066 0.01153 1.88121 A21 1.90864 -0.00302 0.00000 -0.00801 -0.00903 1.89961 A22 1.90447 0.00172 0.00000 -0.00443 -0.00480 1.89968 A23 1.84025 -0.00087 0.00000 0.04975 0.04876 1.88900 A24 1.89467 0.00640 0.00000 -0.00074 -0.00031 1.89436 A25 2.04688 -0.00651 0.00000 -0.00203 -0.00227 2.04462 A26 2.34079 0.00020 0.00000 0.00309 0.00286 2.34365 A27 1.97868 -0.00293 0.00000 0.00309 0.00217 1.98085 A28 2.11521 -0.00076 0.00000 0.02047 0.01956 2.13477 A29 1.56413 0.00951 0.00000 -0.03693 -0.03737 1.52676 A30 2.09383 -0.00186 0.00000 0.00551 0.00504 2.09887 A31 1.90985 -0.00792 0.00000 -0.01074 -0.01024 1.89961 A32 1.64994 0.01028 0.00000 -0.01393 -0.01346 1.63648 A33 2.06014 0.00544 0.00000 0.00740 0.00686 2.06700 A34 2.11447 -0.00299 0.00000 -0.01301 -0.01274 2.10172 A35 2.10424 -0.00262 0.00000 0.00442 0.00465 2.10888 A36 1.74394 0.01354 0.00000 -0.03003 -0.02985 1.71409 A37 1.56653 0.00878 0.00000 -0.04579 -0.04513 1.52140 A38 1.97726 -0.01391 0.00000 -0.00972 -0.00993 1.96733 A39 2.08153 -0.00220 0.00000 0.01808 0.01561 2.09714 A40 1.86042 -0.00674 0.00000 0.00305 0.00279 1.86321 A41 2.16290 0.00404 0.00000 0.03318 0.03173 2.19462 A42 1.88858 -0.00511 0.00000 -0.00913 -0.00898 1.87961 A43 1.59855 0.00325 0.00000 -0.05386 -0.05290 1.54565 A44 1.77372 0.01095 0.00000 -0.02608 -0.02593 1.74779 A45 2.19098 0.00207 0.00000 0.02922 0.02637 2.21735 A46 1.87496 -0.00828 0.00000 0.00125 0.00090 1.87587 A47 2.05346 0.00157 0.00000 0.02450 0.02286 2.07632 A48 1.72645 0.00305 0.00000 0.01531 0.01225 1.73870 A49 1.88875 0.00693 0.00000 0.00015 0.00061 1.88936 A50 2.05007 -0.00671 0.00000 -0.00252 -0.00276 2.04731 A51 2.34348 -0.00020 0.00000 0.00251 0.00228 2.34576 D1 -0.07924 -0.00205 0.00000 -0.01316 -0.01324 -0.09249 D2 -2.68333 0.01052 0.00000 -0.07641 -0.07671 -2.76004 D3 1.93023 -0.00731 0.00000 -0.04186 -0.04193 1.88830 D4 3.08962 0.00333 0.00000 0.01355 0.01339 3.10301 D5 0.48553 0.01591 0.00000 -0.04971 -0.05007 0.43547 D6 -1.18410 -0.00192 0.00000 -0.01515 -0.01529 -1.19939 D7 -2.98545 0.00137 0.00000 0.02896 0.02856 -2.95689 D8 0.05668 -0.00065 0.00000 0.01571 0.01567 0.07235 D9 0.12848 -0.00405 0.00000 0.00222 0.00221 0.13069 D10 -3.11256 -0.00608 0.00000 -0.01103 -0.01069 -3.12326 D11 1.42891 -0.00941 0.00000 0.03118 0.03127 1.46019 D12 -2.76447 -0.01284 0.00000 0.02036 0.02050 -2.74396 D13 -0.67364 -0.01104 0.00000 0.02299 0.02327 -0.65037 D14 -1.22285 0.00267 0.00000 -0.02544 -0.02564 -1.24849 D15 0.86695 -0.00076 0.00000 -0.03626 -0.03641 0.83055 D16 2.95778 0.00104 0.00000 -0.03363 -0.03364 2.92414 D17 3.04985 0.01091 0.00000 0.00056 0.00078 3.05064 D18 -1.14353 0.00747 0.00000 -0.01026 -0.00998 -1.15352 D19 0.94729 0.00928 0.00000 -0.00763 -0.00721 0.94008 D20 -0.93704 -0.00413 0.00000 0.01169 0.01139 -0.92565 D21 -3.02625 -0.00492 0.00000 0.00521 0.00496 -3.02128 D22 1.03540 -0.00974 0.00000 -0.00470 -0.00460 1.03080 D23 1.21855 -0.00141 0.00000 0.00799 0.00783 1.22639 D24 -0.87065 -0.00220 0.00000 0.00152 0.00141 -0.86924 D25 -3.09220 -0.00702 0.00000 -0.00839 -0.00815 -3.10035 D26 -3.05909 0.00281 0.00000 0.00524 0.00509 -3.05400 D27 1.13489 0.00202 0.00000 -0.00123 -0.00133 1.13356 D28 -1.08665 -0.00280 0.00000 -0.01114 -0.01089 -1.09754 D29 2.36002 0.00020 0.00000 0.06447 0.06444 2.42446 D30 -1.87798 0.00243 0.00000 0.06357 0.06388 -1.81409 D31 0.26130 -0.00262 0.00000 0.04700 0.04674 0.30804 D32 0.23857 0.00093 0.00000 0.06187 0.06189 0.30046 D33 2.28376 0.00316 0.00000 0.06096 0.06134 2.34509 D34 -1.86015 -0.00189 0.00000 0.04439 0.04419 -1.81596 D35 -1.81993 0.00048 0.00000 0.06624 0.06623 -1.75370 D36 0.22526 0.00271 0.00000 0.06533 0.06567 0.29093 D37 2.36454 -0.00234 0.00000 0.04876 0.04852 2.41306 D38 1.86175 -0.00421 0.00000 0.05693 0.05757 1.91932 D39 -2.36467 0.00054 0.00000 0.06283 0.06409 -2.30058 D40 -0.33609 0.00365 0.00000 0.06994 0.07139 -0.26470 D41 2.98821 -0.00032 0.00000 -0.02884 -0.02883 2.95937 D42 0.30279 0.01262 0.00000 -0.09494 -0.09533 0.20747 D43 -1.35651 -0.00514 0.00000 -0.05718 -0.05671 -1.41322 D44 0.87161 -0.00194 0.00000 -0.04489 -0.04460 0.82701 D45 -1.81381 0.01101 0.00000 -0.11099 -0.11110 -1.92490 D46 2.81008 -0.00675 0.00000 -0.07323 -0.07247 2.73760 D47 -1.16622 -0.00094 0.00000 -0.04386 -0.04279 -1.20901 D48 2.43156 0.01201 0.00000 -0.10995 -0.10929 2.32227 D49 0.77225 -0.00575 0.00000 -0.07219 -0.07067 0.70159 D50 0.05361 -0.00027 0.00000 0.01250 0.01247 0.06607 D51 -3.05000 -0.00221 0.00000 0.00528 0.00535 -3.04465 D52 -0.04553 0.00022 0.00000 -0.01154 -0.01167 -0.05720 D53 3.05721 0.00056 0.00000 -0.00846 -0.00856 3.04866 D54 -0.58440 0.00326 0.00000 -0.12480 -0.12591 -0.71031 D55 2.02050 -0.01149 0.00000 -0.03131 -0.03109 1.98941 D56 -2.59871 0.00611 0.00000 -0.09810 -0.09813 -2.69684 D57 -0.04064 0.00043 0.00000 -0.00873 -0.00859 -0.04923 D58 -1.16813 -0.00924 0.00000 -0.02256 -0.02242 -1.19055 D59 0.49584 0.00836 0.00000 -0.08934 -0.08946 0.40638 D60 3.05391 0.00267 0.00000 0.00003 0.00008 3.05399 D61 -0.52493 -0.01406 0.00000 0.06982 0.07064 -0.45429 D62 2.71551 -0.01202 0.00000 0.08403 0.08463 2.80014 D63 3.10232 -0.00003 0.00000 -0.00030 0.00016 3.10247 D64 0.05957 0.00201 0.00000 0.01391 0.01414 0.07371 D65 1.08608 0.00328 0.00000 0.02012 0.01983 1.10591 D66 -1.95666 0.00532 0.00000 0.03433 0.03381 -1.92285 D67 1.09098 0.00657 0.00000 0.00977 0.00979 1.10077 D68 -1.15007 0.00438 0.00000 0.00432 0.00551 -1.14456 D69 3.06194 0.00037 0.00000 -0.00373 -0.00346 3.05849 D70 3.09332 0.00586 0.00000 -0.00281 -0.00303 3.09029 D71 0.85227 0.00367 0.00000 -0.00826 -0.00730 0.84497 D72 -1.21890 -0.00034 0.00000 -0.01632 -0.01628 -1.23518 D73 -1.02553 0.00607 0.00000 -0.00694 -0.00702 -1.03255 D74 3.01661 0.00388 0.00000 -0.01239 -0.01130 3.00531 D75 0.94544 -0.00013 0.00000 -0.02044 -0.02027 0.92517 D76 0.01436 0.00036 0.00000 0.00659 0.00638 0.02074 D77 1.85940 0.00159 0.00000 -0.05753 -0.05862 1.80078 D78 -1.88811 -0.00611 0.00000 0.03990 0.03941 -1.84870 D79 1.91510 0.00619 0.00000 -0.03172 -0.03170 1.88340 D80 -2.52305 0.00742 0.00000 -0.09584 -0.09671 -2.61975 D81 0.01263 -0.00028 0.00000 0.00158 0.00133 0.01396 D82 -1.84432 -0.00273 0.00000 0.05581 0.05663 -1.78769 D83 0.00072 -0.00150 0.00000 -0.00832 -0.00837 -0.00765 D84 2.53640 -0.00920 0.00000 0.08911 0.08966 2.62606 D85 -1.09061 -0.00328 0.00000 0.09835 0.09850 -0.99211 D86 2.71140 0.00801 0.00000 -0.00121 -0.00310 2.70830 D87 -1.96179 0.00386 0.00000 0.02700 0.02689 -1.93490 D88 1.22796 0.00360 0.00000 0.02336 0.02319 1.25115 D89 0.01938 -0.00006 0.00000 0.00606 0.00633 0.02571 D90 -3.07406 -0.00033 0.00000 0.00243 0.00263 -3.07143 D91 2.61034 -0.00648 0.00000 0.09733 0.09729 2.70763 D92 -0.48310 -0.00674 0.00000 0.09369 0.09359 -0.38951 Item Value Threshold Converged? Maximum Force 0.062664 0.000450 NO RMS Force 0.008129 0.000300 NO Maximum Displacement 0.127307 0.001800 NO RMS Displacement 0.028763 0.001200 NO Predicted change in Energy= 2.046029D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300740 -0.681864 0.110014 2 1 0 -2.240828 -1.242233 0.187156 3 6 0 -0.077874 -1.343388 -0.164314 4 1 0 -0.020642 -2.447151 -0.222363 5 6 0 1.243736 -0.739481 0.185926 6 1 0 1.485597 -0.955381 1.261609 7 1 0 2.038149 -1.194862 -0.462543 8 6 0 1.278622 0.760055 -0.018399 9 1 0 1.828685 1.240923 0.833824 10 8 0 -2.287403 0.136424 -2.533224 11 1 0 1.849433 0.968610 -0.953499 12 1 0 -0.037117 2.518879 -0.084042 13 6 0 -1.470556 -1.007024 -2.380284 14 6 0 -0.076676 1.413644 -0.119161 15 6 0 -1.278858 0.727964 0.214265 16 1 0 -2.197598 1.282421 0.442463 17 6 0 -0.097727 -0.561196 -1.968454 18 1 0 0.779591 -1.191024 -2.191818 19 6 0 -0.116566 0.854035 -1.950559 20 1 0 0.738897 1.539032 -2.149211 21 6 0 -1.499178 1.290653 -2.329844 22 8 0 -2.028900 2.370186 -2.523586 23 8 0 -1.975562 -2.087811 -2.626511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097146 0.000000 3 C 1.417135 2.193657 0.000000 4 H 2.205756 2.559054 1.106768 0.000000 5 C 2.546259 3.520645 1.494665 2.163674 0.000000 6 H 3.027317 3.888826 2.151336 2.587721 1.123478 7 H 3.426247 4.328279 2.142091 2.421680 1.122042 8 C 2.957825 4.054373 2.507159 3.466389 1.513795 9 H 3.743569 4.810943 3.363021 4.258806 2.164241 10 O 2.937654 3.050136 3.561404 4.141635 4.542018 11 H 3.711969 4.787395 3.111697 3.962217 2.140733 12 H 3.446616 4.367591 3.863316 4.967983 3.511464 13 C 2.517171 2.690797 2.638792 2.972009 3.744915 14 C 2.437624 3.439632 2.757403 3.862580 2.544114 15 C 1.413847 2.192669 2.424084 3.443124 2.918506 16 H 2.184786 2.537898 3.428743 4.369305 3.999584 17 C 2.404544 3.115019 1.966504 2.571303 2.544143 18 H 3.144114 3.845136 2.206634 2.469206 2.464344 19 C 2.829703 3.671056 2.832108 3.727424 2.992371 20 H 3.767837 4.698170 3.593783 4.492137 3.301416 21 C 3.143742 3.647033 3.694293 4.538582 4.239590 22 O 4.096471 4.521349 4.812826 5.703986 5.265133 23 O 3.149705 2.949931 3.196529 3.119418 4.482374 6 7 8 9 10 6 H 0.000000 7 H 1.826298 0.000000 8 C 2.150344 2.143793 0.000000 9 H 2.263728 2.767218 1.122536 0.000000 10 O 5.461531 4.976992 4.407924 5.431308 0.000000 11 H 2.956488 2.226492 1.115227 1.808067 4.505716 12 H 4.024912 4.271050 2.197485 2.440668 4.091255 13 C 4.690937 4.003002 4.032251 5.125304 1.413543 14 C 3.155868 3.375604 1.508033 2.137384 3.513731 15 C 3.401880 3.893310 2.568242 3.209953 2.985930 16 H 4.386876 4.989741 3.545330 4.045471 3.189997 17 C 3.618785 2.689102 2.728142 3.848566 2.366499 18 H 3.532723 2.138779 2.963021 4.021128 3.359335 19 C 4.019818 3.324901 2.385084 3.418548 2.359449 20 H 4.291078 3.465124 2.332052 3.189828 3.357569 21 C 5.181900 4.709277 3.652463 4.591942 1.412412 22 O 6.143189 5.787776 4.450638 5.237212 2.248690 23 O 5.327241 4.646503 5.049980 6.125902 2.247926 11 12 13 14 15 11 H 0.000000 12 H 2.591979 0.000000 13 C 4.118394 4.445162 0.000000 14 C 2.145709 1.106500 3.593774 0.000000 15 C 3.347803 2.199610 3.127077 1.423577 0.000000 16 H 4.292510 2.544350 3.706486 2.197942 1.097078 17 C 2.676168 3.611308 1.501008 2.705610 2.796652 18 H 2.709616 4.344320 2.265511 3.437062 3.702562 19 C 2.207353 2.502380 2.341259 1.915404 2.460342 20 H 1.728698 2.413964 3.378976 2.191343 3.211726 21 C 3.634725 2.947845 2.298409 2.631684 2.614890 22 O 4.412601 3.152885 3.426051 3.241513 3.279524 23 O 5.174095 5.607433 1.218097 4.706672 4.060048 16 17 18 19 20 16 H 0.000000 17 C 3.690650 0.000000 18 H 4.681989 1.102843 0.000000 19 C 3.200119 1.415470 2.245789 0.000000 20 H 3.925000 2.267945 2.730692 1.113777 0.000000 21 C 2.858941 2.350322 3.372027 1.498703 2.259049 22 O 3.163722 3.553955 4.547516 2.506809 2.914048 23 O 4.563591 2.507958 2.929855 3.545030 4.555227 21 22 23 21 C 0.000000 22 O 1.218003 0.000000 23 O 3.424759 4.459504 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568767 0.717624 1.375415 2 1 0 0.000711 1.331497 2.084346 3 6 0 -1.316214 1.314950 0.330047 4 1 0 -1.417876 2.414140 0.250156 5 6 0 -2.450627 0.605508 -0.336154 6 1 0 -3.387210 0.735567 0.270558 7 1 0 -2.613504 1.049370 -1.353717 8 6 0 -2.197532 -0.876861 -0.509650 9 1 0 -3.137012 -1.446203 -0.278754 10 8 0 2.040207 0.136853 0.156494 11 1 0 -1.941390 -1.061233 -1.579290 12 1 0 -1.048360 -2.538996 0.353860 13 6 0 1.244525 1.212832 -0.298768 14 6 0 -1.096615 -1.433555 0.357666 15 6 0 -0.527817 -0.694448 1.433195 16 1 0 0.023714 -1.201856 2.234400 17 6 0 0.016395 0.653529 -0.955959 18 1 0 -0.515662 1.238361 -1.724821 19 6 0 0.146717 -0.755727 -0.932081 20 1 0 -0.266733 -1.480406 -1.669915 21 6 0 1.439918 -1.076648 -0.245969 22 8 0 2.052127 -2.104923 -0.019296 23 8 0 1.678094 2.337636 -0.123858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2774273 0.9570110 0.6949464 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.9219863653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000207 -0.000462 -0.001756 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.284028142002E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003749700 0.050304258 0.039202720 2 1 -0.000267955 -0.000114626 0.000760123 3 6 0.006221942 0.016102654 -0.027569473 4 1 -0.007176773 0.001825515 -0.004907770 5 6 -0.001817273 0.003833927 0.013370676 6 1 0.000151482 -0.003516938 -0.000389924 7 1 0.001903530 -0.003738599 0.003295544 8 6 0.003618065 0.005626193 0.035626346 9 1 0.002436526 -0.000386171 0.000790439 10 8 -0.000452169 -0.000493063 -0.001894084 11 1 0.015008695 0.003401506 0.003833077 12 1 -0.004109526 -0.002270337 -0.001156761 13 6 0.007370233 0.014675036 -0.012703891 14 6 0.004612866 -0.021886470 -0.033271549 15 6 -0.003040363 -0.048693048 0.018104229 16 1 0.000138514 0.000889477 -0.001076953 17 6 0.003007305 -0.060523276 0.003715189 18 1 -0.002357301 0.005726036 -0.016256198 19 6 -0.009583226 0.061760228 0.015002645 20 1 -0.010219655 -0.006435778 -0.023203646 21 6 0.006178429 -0.015162165 -0.012918400 22 8 -0.003776967 0.001507412 0.001210050 23 8 -0.004096677 -0.002431770 0.000437609 ------------------------------------------------------------------- Cartesian Forces: Max 0.061760228 RMS 0.017480730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047968554 RMS 0.007080256 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 --- -0.01012 0.00859 0.00895 0.01097 0.01189 Eigenvalues --- 0.01417 0.01691 0.01765 0.02090 0.02549 Eigenvalues --- 0.02934 0.03215 0.03350 0.03533 0.03748 Eigenvalues --- 0.04008 0.04317 0.04924 0.05378 0.05684 Eigenvalues --- 0.06213 0.06633 0.06645 0.07487 0.07671 Eigenvalues --- 0.08451 0.08885 0.09528 0.09703 0.10309 Eigenvalues --- 0.11009 0.11906 0.13336 0.14863 0.15875 Eigenvalues --- 0.15967 0.18013 0.20961 0.24974 0.24982 Eigenvalues --- 0.25171 0.27209 0.28521 0.30626 0.30764 Eigenvalues --- 0.31044 0.31293 0.31426 0.31428 0.31635 Eigenvalues --- 0.32682 0.32685 0.32900 0.33031 0.34048 Eigenvalues --- 0.34051 0.36298 0.36623 0.40640 0.41855 Eigenvalues --- 0.42301 0.96204 0.962091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R6 D45 D42 D48 1 0.37524 -0.21663 0.21368 0.21105 0.20748 R20 D80 D54 D84 D56 1 -0.20621 0.19038 0.18831 -0.18755 0.17941 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00191 -0.00191 0.03949 -0.01012 2 R2 0.05041 0.05041 0.00031 0.00859 3 R3 -0.03250 -0.03250 -0.00042 0.00895 4 R4 0.00532 0.00532 0.00119 0.01097 5 R5 0.01333 0.01333 0.00026 0.01189 6 R6 -0.21663 -0.21663 -0.00356 0.01417 7 R7 -0.00208 -0.00208 0.00214 0.01691 8 R8 -0.00120 -0.00120 0.00043 0.01765 9 R9 -0.00062 -0.00062 -0.00245 0.02090 10 R10 -0.00109 -0.00109 -0.00681 0.02549 11 R11 -0.00388 -0.00388 -0.00003 0.02934 12 R12 0.02139 0.02139 0.00128 0.03215 13 R13 -0.00185 -0.00185 0.00432 0.03350 14 R14 -0.00233 -0.00233 -0.00041 0.03533 15 R15 0.37524 0.37524 0.00079 0.03748 16 R16 0.00525 0.00525 0.00639 0.04008 17 R17 0.00425 0.00425 0.00040 0.04317 18 R18 0.00107 0.00107 -0.00548 0.04924 19 R19 0.05267 0.05267 -0.00454 0.05378 20 R20 -0.20621 -0.20621 -0.00201 0.05684 21 R21 -0.00192 -0.00192 0.00542 0.06213 22 R22 0.00946 0.00946 -0.00018 0.06633 23 R23 0.06125 0.06125 0.00204 0.06645 24 R24 0.01072 0.01072 -0.00083 0.07487 25 R25 0.00313 0.00313 0.00308 0.07671 26 R26 0.00104 0.00104 -0.00273 0.08451 27 A1 -0.00717 -0.00717 0.00995 0.08885 28 A2 0.02458 0.02458 0.01065 0.09528 29 A3 -0.01765 -0.01765 -0.00072 0.09703 30 A4 -0.01884 -0.01884 -0.00187 0.10309 31 A5 -0.02915 -0.02915 0.00586 0.11009 32 A6 0.06966 0.06966 0.00662 0.11906 33 A7 -0.01687 -0.01687 -0.00114 0.13336 34 A8 0.00646 0.00646 0.00344 0.14863 35 A9 0.06634 0.06634 0.00003 0.15875 36 A10 0.00502 0.00502 0.00021 0.15967 37 A11 0.00054 0.00054 0.00038 0.18013 38 A12 -0.01170 -0.01170 -0.00931 0.20961 39 A13 0.00699 0.00699 0.00135 0.24974 40 A14 0.00167 0.00167 -0.00251 0.24982 41 A15 -0.00200 -0.00200 0.00301 0.25171 42 A16 0.00450 0.00450 -0.00238 0.27209 43 A17 -0.00320 -0.00320 -0.00123 0.28521 44 A18 -0.00826 -0.00826 0.00311 0.30626 45 A19 0.00333 0.00333 0.00663 0.30764 46 A20 -0.00390 -0.00390 0.00965 0.31044 47 A21 0.00827 0.00827 0.00015 0.31293 48 A22 0.00712 0.00712 0.00085 0.31426 49 A23 -0.07837 -0.07837 0.00041 0.31428 50 A24 0.00731 0.00731 0.00710 0.31635 51 A25 -0.00289 -0.00289 -0.00005 0.32682 52 A26 -0.00469 -0.00469 0.00024 0.32685 53 A27 -0.01073 -0.01073 0.02114 0.32900 54 A28 -0.02940 -0.02940 -0.00564 0.33031 55 A29 0.09137 0.09137 0.00029 0.34048 56 A30 -0.02044 -0.02044 0.00010 0.34051 57 A31 0.00161 0.00161 -0.00026 0.36298 58 A32 0.05811 0.05811 -0.00222 0.36623 59 A33 -0.01494 -0.01494 0.01654 0.40640 60 A34 0.02183 0.02183 -0.01034 0.41855 61 A35 -0.00822 -0.00822 -0.00154 0.42301 62 A36 0.07579 0.07579 0.00218 0.96204 63 A37 0.10341 0.10341 0.00076 0.96209 64 A38 -0.00311 -0.00311 0.000001000.00000 65 A39 -0.03290 -0.03290 0.000001000.00000 66 A40 -0.01195 -0.01195 0.000001000.00000 67 A41 -0.05129 -0.05129 0.000001000.00000 68 A42 0.00967 0.00967 0.000001000.00000 69 A43 0.09157 0.09157 0.000001000.00000 70 A44 0.06986 0.06986 0.000001000.00000 71 A45 -0.04554 -0.04554 0.000001000.00000 72 A46 -0.00864 -0.00864 0.000001000.00000 73 A47 -0.03347 -0.03347 0.000001000.00000 74 A48 -0.02009 -0.02009 0.000001000.00000 75 A49 0.00580 0.00580 0.000001000.00000 76 A50 -0.00204 -0.00204 0.000001000.00000 77 A51 -0.00403 -0.00403 0.000001000.00000 78 D1 -0.01257 -0.01257 0.000001000.00000 79 D2 0.15724 0.15724 0.000001000.00000 80 D3 0.03629 0.03629 0.000001000.00000 81 D4 -0.00835 -0.00835 0.000001000.00000 82 D5 0.16146 0.16146 0.000001000.00000 83 D6 0.04050 0.04050 0.000001000.00000 84 D7 -0.00912 -0.00912 0.000001000.00000 85 D8 -0.02317 -0.02317 0.000001000.00000 86 D9 -0.01438 -0.01438 0.000001000.00000 87 D10 -0.02843 -0.02843 0.000001000.00000 88 D11 -0.11978 -0.11978 0.000001000.00000 89 D12 -0.10795 -0.10795 0.000001000.00000 90 D13 -0.11761 -0.11761 0.000001000.00000 91 D14 0.03539 0.03539 0.000001000.00000 92 D15 0.04721 0.04721 0.000001000.00000 93 D16 0.03755 0.03755 0.000001000.00000 94 D17 0.00172 0.00172 0.000001000.00000 95 D18 0.01354 0.01354 0.000001000.00000 96 D19 0.00388 0.00388 0.000001000.00000 97 D20 -0.03631 -0.03631 0.000001000.00000 98 D21 -0.01934 -0.01934 0.000001000.00000 99 D22 -0.01217 -0.01217 0.000001000.00000 100 D23 -0.02513 -0.02513 0.000001000.00000 101 D24 -0.00816 -0.00816 0.000001000.00000 102 D25 -0.00098 -0.00098 0.000001000.00000 103 D26 -0.01287 -0.01287 0.000001000.00000 104 D27 0.00409 0.00409 0.000001000.00000 105 D28 0.01127 0.01127 0.000001000.00000 106 D29 -0.07338 -0.07338 0.000001000.00000 107 D30 -0.06874 -0.06874 0.000001000.00000 108 D31 -0.06597 -0.06597 0.000001000.00000 109 D32 -0.07329 -0.07329 0.000001000.00000 110 D33 -0.06865 -0.06865 0.000001000.00000 111 D34 -0.06588 -0.06588 0.000001000.00000 112 D35 -0.08138 -0.08138 0.000001000.00000 113 D36 -0.07674 -0.07674 0.000001000.00000 114 D37 -0.07397 -0.07397 0.000001000.00000 115 D38 -0.08734 -0.08734 0.000001000.00000 116 D39 -0.08194 -0.08194 0.000001000.00000 117 D40 -0.08036 -0.08036 0.000001000.00000 118 D41 0.04294 0.04294 0.000001000.00000 119 D42 0.21105 0.21105 0.000001000.00000 120 D43 0.08426 0.08426 0.000001000.00000 121 D44 0.04557 0.04557 0.000001000.00000 122 D45 0.21368 0.21368 0.000001000.00000 123 D46 0.08690 0.08690 0.000001000.00000 124 D47 0.03937 0.03937 0.000001000.00000 125 D48 0.20748 0.20748 0.000001000.00000 126 D49 0.08069 0.08069 0.000001000.00000 127 D50 0.00588 0.00588 0.000001000.00000 128 D51 0.01328 0.01328 0.000001000.00000 129 D52 -0.00449 -0.00449 0.000001000.00000 130 D53 -0.01116 -0.01116 0.000001000.00000 131 D54 0.18831 0.18831 0.000001000.00000 132 D55 0.01959 0.01959 0.000001000.00000 133 D56 0.17941 0.17941 0.000001000.00000 134 D57 -0.00435 -0.00435 0.000001000.00000 135 D58 0.01052 0.01052 0.000001000.00000 136 D59 0.17034 0.17034 0.000001000.00000 137 D60 -0.01342 -0.01342 0.000001000.00000 138 D61 -0.17795 -0.17795 0.000001000.00000 139 D62 -0.16585 -0.16585 0.000001000.00000 140 D63 -0.00072 -0.00072 0.000001000.00000 141 D64 0.01138 0.01138 0.000001000.00000 142 D65 -0.03473 -0.03473 0.000001000.00000 143 D66 -0.02263 -0.02263 0.000001000.00000 144 D67 -0.01570 -0.01570 0.000001000.00000 145 D68 -0.00455 -0.00455 0.000001000.00000 146 D69 0.00709 0.00709 0.000001000.00000 147 D70 0.00540 0.00540 0.000001000.00000 148 D71 0.01655 0.01655 0.000001000.00000 149 D72 0.02819 0.02819 0.000001000.00000 150 D73 0.00981 0.00981 0.000001000.00000 151 D74 0.02096 0.02096 0.000001000.00000 152 D75 0.03260 0.03260 0.000001000.00000 153 D76 0.00034 0.00034 0.000001000.00000 154 D77 0.10938 0.10938 0.000001000.00000 155 D78 -0.07926 -0.07926 0.000001000.00000 156 D79 0.08134 0.08134 0.000001000.00000 157 D80 0.19038 0.19038 0.000001000.00000 158 D81 0.00174 0.00174 0.000001000.00000 159 D82 -0.10795 -0.10795 0.000001000.00000 160 D83 0.00109 0.00109 0.000001000.00000 161 D84 -0.18755 -0.18755 0.000001000.00000 162 D85 -0.16350 -0.16350 0.000001000.00000 163 D86 0.03855 0.03855 0.000001000.00000 164 D87 -0.03542 -0.03542 0.000001000.00000 165 D88 -0.02725 -0.02725 0.000001000.00000 166 D89 0.00132 0.00132 0.000001000.00000 167 D90 0.00949 0.00949 0.000001000.00000 168 D91 -0.17431 -0.17431 0.000001000.00000 169 D92 -0.16615 -0.16615 0.000001000.00000 RFO step: Lambda0=3.475575277D-02 Lambda=-1.12150987D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.02602832 RMS(Int)= 0.00124424 Iteration 2 RMS(Cart)= 0.00100448 RMS(Int)= 0.00056787 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00056787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07330 0.00034 0.00000 0.00151 0.00151 2.07481 R2 2.67800 0.01170 0.00000 -0.02240 -0.02242 2.65558 R3 2.67178 -0.04797 0.00000 -0.01512 -0.01529 2.65649 R4 2.09149 -0.00193 0.00000 -0.00433 -0.00433 2.08715 R5 2.82451 0.00685 0.00000 -0.00049 -0.00021 2.82430 R6 3.71615 0.01138 0.00000 0.16744 0.16710 3.88325 R7 2.12307 0.00034 0.00000 0.00138 0.00138 2.12445 R8 2.12035 0.00096 0.00000 0.00147 0.00147 2.12182 R9 2.86066 -0.00013 0.00000 0.00245 0.00253 2.86319 R10 2.12129 0.00163 0.00000 0.00175 0.00175 2.12303 R11 2.10747 0.01020 0.00000 0.01213 0.01307 2.12054 R12 2.84977 -0.00068 0.00000 -0.00749 -0.00775 2.84202 R13 2.67121 -0.00432 0.00000 -0.00204 -0.00252 2.66869 R14 2.66907 -0.00370 0.00000 -0.00140 -0.00187 2.66720 R15 3.26677 0.01941 0.00000 -0.14432 -0.14399 3.12278 R16 2.09098 -0.00245 0.00000 -0.00462 -0.00462 2.08636 R17 2.83649 -0.00144 0.00000 -0.00378 -0.00360 2.83289 R18 2.30187 0.00377 0.00000 0.00066 0.00066 2.30253 R19 2.69017 0.00762 0.00000 -0.02638 -0.02653 2.66364 R20 3.61959 0.00963 0.00000 0.15232 0.15260 3.77219 R21 2.07318 0.00011 0.00000 0.00133 0.00133 2.07451 R22 2.08407 -0.00185 0.00000 -0.00699 -0.00699 2.07708 R23 2.67485 0.03073 0.00000 -0.01067 -0.00990 2.66495 R24 2.10473 -0.00269 0.00000 -0.00940 -0.01065 2.09408 R25 2.83214 -0.00107 0.00000 -0.00282 -0.00265 2.82949 R26 2.30169 0.00279 0.00000 0.00038 0.00038 2.30207 A1 2.11131 -0.00146 0.00000 0.00437 0.00434 2.11565 A2 2.11458 -0.00183 0.00000 -0.01376 -0.01375 2.10083 A3 2.05601 0.00308 0.00000 0.00788 0.00747 2.06348 A4 2.11801 -0.00079 0.00000 -0.00023 -0.00064 2.11737 A5 2.12826 -0.00677 0.00000 0.00034 0.00028 2.12854 A6 1.55401 0.01198 0.00000 -0.00186 -0.00166 1.55234 A7 1.94928 0.00276 0.00000 0.01705 0.01673 1.96601 A8 1.92739 -0.01073 0.00000 -0.02508 -0.02487 1.90251 A9 1.63403 0.00795 0.00000 -0.01336 -0.01374 1.62030 A10 1.91460 -0.00100 0.00000 -0.00806 -0.00810 1.90650 A11 1.90353 0.00066 0.00000 0.00295 0.00305 1.90658 A12 1.97033 -0.00294 0.00000 0.00157 0.00139 1.97171 A13 1.89963 -0.00231 0.00000 -0.01179 -0.01184 1.88779 A14 1.89087 0.00324 0.00000 0.01089 0.01106 1.90193 A15 1.88357 0.00237 0.00000 0.00404 0.00397 1.88755 A16 1.91045 0.00231 0.00000 0.01190 0.01190 1.92235 A17 1.88622 0.00423 0.00000 -0.00399 -0.00267 1.88355 A18 2.00163 -0.00645 0.00000 -0.00901 -0.01013 1.99150 A19 1.88142 -0.00121 0.00000 -0.00382 -0.00434 1.87708 A20 1.88121 0.00386 0.00000 0.01596 0.01674 1.89795 A21 1.89961 -0.00259 0.00000 -0.01105 -0.01178 1.88783 A22 1.89968 0.00173 0.00000 -0.00452 -0.00475 1.89493 A23 1.88900 0.00051 0.00000 0.05090 0.05011 1.93911 A24 1.89436 0.00527 0.00000 0.00110 0.00157 1.89593 A25 2.04462 -0.00534 0.00000 -0.00379 -0.00406 2.04056 A26 2.34365 0.00011 0.00000 0.00295 0.00270 2.34635 A27 1.98085 -0.00238 0.00000 0.00442 0.00385 1.98470 A28 2.13477 0.00008 0.00000 0.01527 0.01505 2.14982 A29 1.52676 0.00864 0.00000 -0.02578 -0.02639 1.50037 A30 2.09887 -0.00186 0.00000 -0.00142 -0.00186 2.09700 A31 1.89961 -0.00745 0.00000 -0.01412 -0.01347 1.88614 A32 1.63648 0.00917 0.00000 -0.00499 -0.00483 1.63165 A33 2.06700 0.00404 0.00000 0.00689 0.00656 2.07356 A34 2.10172 -0.00145 0.00000 -0.01090 -0.01073 2.09100 A35 2.10888 -0.00273 0.00000 0.00315 0.00330 2.11218 A36 1.71409 0.01293 0.00000 -0.02192 -0.02183 1.69227 A37 1.52140 0.00756 0.00000 -0.03977 -0.03940 1.48200 A38 1.96733 -0.01268 0.00000 -0.01730 -0.01705 1.95028 A39 2.09714 -0.00146 0.00000 0.01331 0.01135 2.10850 A40 1.86321 -0.00570 0.00000 0.00161 0.00124 1.86445 A41 2.19462 0.00330 0.00000 0.02843 0.02699 2.22162 A42 1.87961 -0.00492 0.00000 -0.01326 -0.01302 1.86659 A43 1.54565 0.00238 0.00000 -0.05207 -0.05154 1.49411 A44 1.74779 0.01069 0.00000 -0.01804 -0.01776 1.73003 A45 2.21735 0.00105 0.00000 0.01923 0.01650 2.23386 A46 1.87587 -0.00678 0.00000 -0.00059 -0.00095 1.87491 A47 2.07632 0.00237 0.00000 0.02576 0.02437 2.10069 A48 1.73870 0.00318 0.00000 0.01228 0.01038 1.74908 A49 1.88936 0.00551 0.00000 0.00193 0.00239 1.89175 A50 2.04731 -0.00543 0.00000 -0.00422 -0.00446 2.04285 A51 2.34576 -0.00007 0.00000 0.00250 0.00227 2.34803 D1 -0.09249 -0.00161 0.00000 -0.01113 -0.01137 -0.10386 D2 -2.76004 0.00992 0.00000 -0.05932 -0.05954 -2.81957 D3 1.88830 -0.00677 0.00000 -0.04242 -0.04231 1.84599 D4 3.10301 0.00277 0.00000 0.02088 0.02064 3.12366 D5 0.43547 0.01429 0.00000 -0.02731 -0.02752 0.40795 D6 -1.19939 -0.00240 0.00000 -0.01041 -0.01029 -1.20968 D7 -2.95689 0.00089 0.00000 0.02396 0.02369 -2.93320 D8 0.07235 -0.00070 0.00000 0.01559 0.01551 0.08786 D9 0.13069 -0.00348 0.00000 -0.00752 -0.00746 0.12323 D10 -3.12326 -0.00507 0.00000 -0.01589 -0.01565 -3.13890 D11 1.46019 -0.00893 0.00000 0.01918 0.01920 1.47939 D12 -2.74396 -0.01194 0.00000 0.00181 0.00188 -2.74209 D13 -0.65037 -0.01039 0.00000 0.00993 0.00990 -0.64046 D14 -1.24849 0.00218 0.00000 -0.02103 -0.02131 -1.26980 D15 0.83055 -0.00083 0.00000 -0.03840 -0.03863 0.79191 D16 2.92414 0.00073 0.00000 -0.03028 -0.03060 2.89354 D17 3.05064 0.00968 0.00000 0.00866 0.00868 3.05931 D18 -1.15352 0.00667 0.00000 -0.00871 -0.00865 -1.16216 D19 0.94008 0.00822 0.00000 -0.00059 -0.00062 0.93946 D20 -0.92565 -0.00396 0.00000 0.00452 0.00419 -0.92146 D21 -3.02128 -0.00388 0.00000 -0.00287 -0.00283 -3.02412 D22 1.03080 -0.00795 0.00000 -0.01049 -0.01039 1.02041 D23 1.22639 -0.00203 0.00000 -0.00217 -0.00249 1.22390 D24 -0.86924 -0.00194 0.00000 -0.00956 -0.00952 -0.87876 D25 -3.10035 -0.00602 0.00000 -0.01717 -0.01708 -3.11742 D26 -3.05400 0.00190 0.00000 0.00455 0.00420 -3.04979 D27 1.13356 0.00198 0.00000 -0.00283 -0.00282 1.13074 D28 -1.09754 -0.00209 0.00000 -0.01045 -0.01038 -1.10793 D29 2.42446 -0.00023 0.00000 0.06280 0.06279 2.48726 D30 -1.81409 0.00198 0.00000 0.06251 0.06262 -1.75147 D31 0.30804 -0.00252 0.00000 0.03934 0.03906 0.34710 D32 0.30046 0.00068 0.00000 0.06435 0.06436 0.36482 D33 2.34509 0.00288 0.00000 0.06406 0.06419 2.40928 D34 -1.81596 -0.00162 0.00000 0.04089 0.04063 -1.77533 D35 -1.75370 0.00037 0.00000 0.07024 0.07023 -1.68347 D36 0.29093 0.00258 0.00000 0.06994 0.07005 0.36098 D37 2.41306 -0.00192 0.00000 0.04677 0.04650 2.45956 D38 1.91932 -0.00485 0.00000 0.04871 0.04936 1.96868 D39 -2.30058 -0.00050 0.00000 0.05855 0.05963 -2.24095 D40 -0.26470 0.00204 0.00000 0.06948 0.07082 -0.19388 D41 2.95937 0.00008 0.00000 -0.02621 -0.02605 2.93333 D42 0.20747 0.01181 0.00000 -0.07506 -0.07528 0.13219 D43 -1.41322 -0.00449 0.00000 -0.05269 -0.05212 -1.46534 D44 0.82701 -0.00147 0.00000 -0.04739 -0.04710 0.77991 D45 -1.92490 0.01026 0.00000 -0.09624 -0.09633 -2.02123 D46 2.73760 -0.00604 0.00000 -0.07387 -0.07317 2.66443 D47 -1.20901 -0.00075 0.00000 -0.04567 -0.04467 -1.25368 D48 2.32227 0.01097 0.00000 -0.09453 -0.09390 2.22837 D49 0.70159 -0.00532 0.00000 -0.07216 -0.07074 0.63084 D50 0.06607 -0.00030 0.00000 0.00664 0.00668 0.07276 D51 -3.04465 -0.00164 0.00000 -0.00041 -0.00013 -3.04478 D52 -0.05720 0.00023 0.00000 -0.00614 -0.00634 -0.06354 D53 3.04866 0.00040 0.00000 -0.00105 -0.00114 3.04752 D54 -0.71031 0.00312 0.00000 -0.12052 -0.12174 -0.83205 D55 1.98941 -0.00982 0.00000 -0.03209 -0.03152 1.95789 D56 -2.69684 0.00634 0.00000 -0.08921 -0.08889 -2.78574 D57 -0.04923 0.00050 0.00000 -0.00474 -0.00462 -0.05385 D58 -1.19055 -0.00827 0.00000 -0.02351 -0.02320 -1.21375 D59 0.40638 0.00789 0.00000 -0.08063 -0.08057 0.32581 D60 3.05399 0.00205 0.00000 0.00384 0.00370 3.05770 D61 -0.45429 -0.01241 0.00000 0.05843 0.05901 -0.39528 D62 2.80014 -0.01090 0.00000 0.06778 0.06824 2.86837 D63 3.10247 0.00016 0.00000 0.00479 0.00520 3.10768 D64 0.07371 0.00167 0.00000 0.01414 0.01443 0.08814 D65 1.10591 0.00362 0.00000 0.02564 0.02521 1.13112 D66 -1.92285 0.00513 0.00000 0.03499 0.03443 -1.88842 D67 1.10077 0.00503 0.00000 0.00843 0.00837 1.10914 D68 -1.14456 0.00408 0.00000 0.01098 0.01166 -1.13290 D69 3.05849 0.00046 0.00000 -0.00403 -0.00385 3.05463 D70 3.09029 0.00479 0.00000 0.00253 0.00234 3.09264 D71 0.84497 0.00384 0.00000 0.00508 0.00563 0.85060 D72 -1.23518 0.00022 0.00000 -0.00993 -0.00988 -1.24505 D73 -1.03255 0.00462 0.00000 -0.00563 -0.00584 -1.03839 D74 3.00531 0.00367 0.00000 -0.00309 -0.00255 3.00276 D75 0.92517 0.00005 0.00000 -0.01810 -0.01806 0.90711 D76 0.02074 0.00024 0.00000 0.00688 0.00676 0.02750 D77 1.80078 -0.00019 0.00000 -0.06488 -0.06568 1.73510 D78 -1.84870 -0.00685 0.00000 0.03325 0.03266 -1.81604 D79 1.88340 0.00678 0.00000 -0.02553 -0.02531 1.85809 D80 -2.61975 0.00635 0.00000 -0.09730 -0.09774 -2.71749 D81 0.01396 -0.00031 0.00000 0.00084 0.00059 0.01455 D82 -1.78769 -0.00145 0.00000 0.05882 0.05965 -1.72804 D83 -0.00765 -0.00188 0.00000 -0.01294 -0.01278 -0.02043 D84 2.62606 -0.00855 0.00000 0.08520 0.08555 2.71161 D85 -0.99211 -0.00346 0.00000 0.08866 0.08789 -0.90422 D86 2.70830 0.00618 0.00000 -0.01257 -0.01499 2.69331 D87 -1.93490 0.00311 0.00000 0.02549 0.02531 -1.90959 D88 1.25115 0.00302 0.00000 0.01937 0.01902 1.27016 D89 0.02571 -0.00005 0.00000 0.00329 0.00358 0.02930 D90 -3.07143 -0.00014 0.00000 -0.00284 -0.00271 -3.07414 D91 2.70763 -0.00624 0.00000 0.09071 0.09103 2.79865 D92 -0.38951 -0.00633 0.00000 0.08458 0.08473 -0.30478 Item Value Threshold Converged? Maximum Force 0.047969 0.000450 NO RMS Force 0.007080 0.000300 NO Maximum Displacement 0.110350 0.001800 NO RMS Displacement 0.026162 0.001200 NO Predicted change in Energy= 5.240932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292560 -0.680274 0.126956 2 1 0 -2.244977 -1.225210 0.164742 3 6 0 -0.081702 -1.346691 -0.127001 4 1 0 -0.036777 -2.447848 -0.199790 5 6 0 1.241599 -0.737651 0.207117 6 1 0 1.484298 -0.947272 1.284615 7 1 0 2.037323 -1.209643 -0.429101 8 6 0 1.278815 0.759291 -0.023984 9 1 0 1.887080 1.259444 0.777280 10 8 0 -2.290573 0.135019 -2.530000 11 1 0 1.792684 0.944645 -1.004180 12 1 0 -0.045232 2.509473 -0.034814 13 6 0 -1.461647 -1.001558 -2.405863 14 6 0 -0.077659 1.406660 -0.075961 15 6 0 -1.271384 0.721659 0.228327 16 1 0 -2.202018 1.268372 0.428701 17 6 0 -0.084740 -0.550357 -2.021355 18 1 0 0.787287 -1.198033 -2.189279 19 6 0 -0.109553 0.859416 -1.995373 20 1 0 0.740652 1.559005 -2.120673 21 6 0 -1.501171 1.289820 -2.341870 22 8 0 -2.043929 2.366344 -2.516606 23 8 0 -1.969328 -2.083198 -2.644444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097944 0.000000 3 C 1.405270 2.186237 0.000000 4 H 2.192732 2.550270 1.104474 0.000000 5 C 2.536076 3.520756 1.494553 2.173613 0.000000 6 H 3.020332 3.903698 2.145822 2.601703 1.124209 7 H 3.417243 4.323307 2.144833 2.426443 1.122821 8 C 2.950780 4.048577 2.509338 3.470941 1.515133 9 H 3.780944 4.860309 3.389065 4.289511 2.174883 10 O 2.952989 3.018929 3.584547 4.144958 4.552977 11 H 3.665864 4.730471 3.087553 3.937382 2.145007 12 H 3.428773 4.338958 3.857438 4.960073 3.501183 13 C 2.558707 2.696597 2.686369 2.998127 3.768933 14 C 2.423315 3.417886 2.753827 3.856714 2.533504 15 C 1.405753 2.177666 2.412400 3.428311 2.906048 16 H 2.171494 2.507882 3.412199 4.346673 3.991457 17 C 2.467984 3.146597 2.054929 2.630755 2.600066 18 H 3.155753 3.838851 2.242818 2.489816 2.482149 19 C 2.876531 3.683992 2.891107 3.763962 3.037630 20 H 3.768310 4.678564 3.618572 4.510993 3.308200 21 C 3.165421 3.627910 3.724477 4.550068 4.258023 22 O 4.103030 4.486569 4.831891 5.707253 5.277134 23 O 3.179130 2.950195 3.231578 3.137524 4.500217 6 7 8 9 10 6 H 0.000000 7 H 1.819752 0.000000 8 C 2.160327 2.148523 0.000000 9 H 2.299829 2.752148 1.123461 0.000000 10 O 5.474695 4.995254 4.405719 5.445660 0.000000 11 H 2.985470 2.243105 1.122141 1.811521 4.433577 12 H 4.003678 4.280691 2.194620 2.440471 4.111635 13 C 4.722411 4.024137 4.035352 5.143783 1.412209 14 C 3.135582 3.382735 1.503932 2.147066 3.540673 15 C 3.390407 3.887116 2.562926 3.250608 2.998543 16 H 4.385271 4.984816 3.546870 4.103938 3.169581 17 C 3.680877 2.733693 2.750263 3.872442 2.365197 18 H 3.551991 2.158923 2.959935 4.006146 3.371400 19 C 4.069742 3.367979 2.413289 3.440083 2.359539 20 H 4.293067 3.494020 2.307654 3.130841 3.373961 21 C 5.202788 4.735709 3.658193 4.605460 1.411423 22 O 6.154487 5.813946 4.453808 5.246688 2.244955 23 O 5.353071 4.660911 5.049454 6.144374 2.244278 11 12 13 14 15 11 H 0.000000 12 H 2.601210 0.000000 13 C 4.042659 4.467152 0.000000 14 C 2.138511 1.104057 3.625380 0.000000 15 C 3.310182 2.183797 3.153511 1.409537 0.000000 16 H 4.256242 2.531186 3.706141 2.187855 1.097782 17 C 2.606606 3.648351 1.499101 2.759443 2.843803 18 H 2.646951 4.368112 2.267867 3.463909 3.710547 19 C 2.146680 2.563322 2.336639 1.996155 2.512702 20 H 1.652503 2.423182 3.389386 2.207644 3.204253 21 C 3.571840 2.988280 2.292612 2.678504 2.642257 22 O 4.362139 3.189760 3.419660 3.277798 3.291879 23 O 5.100102 5.621828 1.218445 4.728068 4.075189 16 17 18 19 20 16 H 0.000000 17 C 3.713949 0.000000 18 H 4.676849 1.099142 0.000000 19 C 3.228280 1.410231 2.252780 0.000000 20 H 3.904239 2.267277 2.758286 1.108140 0.000000 21 C 2.857920 2.344197 3.383746 1.497301 2.268735 22 O 3.147279 3.548357 4.563738 2.506856 2.926167 23 O 4.553174 2.507891 2.930806 3.541050 4.569899 21 22 23 21 C 0.000000 22 O 1.218204 0.000000 23 O 3.418768 4.452003 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597968 0.707954 1.381812 2 1 0 0.003265 1.305613 2.079526 3 6 0 -1.341641 1.315666 0.355937 4 1 0 -1.422395 2.414497 0.279041 5 6 0 -2.460123 0.606626 -0.336847 6 1 0 -3.403289 0.727885 0.262803 7 1 0 -2.624485 1.071626 -1.345552 8 6 0 -2.189935 -0.870778 -0.536611 9 1 0 -3.135992 -1.459774 -0.394399 10 8 0 2.038699 0.135906 0.181440 11 1 0 -1.854544 -1.020141 -1.596990 12 1 0 -1.083056 -2.533056 0.373336 13 6 0 1.260162 1.209349 -0.304290 14 6 0 -1.131061 -1.430044 0.373234 15 6 0 -0.556924 -0.696339 1.430986 16 1 0 0.014146 -1.198142 2.222945 17 6 0 0.054149 0.650855 -0.997774 18 1 0 -0.507041 1.254550 -1.724913 19 6 0 0.181182 -0.753371 -0.970183 20 1 0 -0.272365 -1.492958 -1.659590 21 6 0 1.450879 -1.074534 -0.244489 22 8 0 2.055904 -2.102033 0.004935 23 8 0 1.689577 2.333326 -0.112234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2720315 0.9441302 0.6918599 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.9304469960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001107 0.004299 0.000500 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.235050892085E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002642640 0.024162685 0.025555207 2 1 -0.000350369 -0.001242414 0.000860775 3 6 0.002350435 0.009771232 -0.007769706 4 1 -0.005558550 0.001041775 -0.004927133 5 6 -0.002268519 0.002656693 0.008647862 6 1 -0.000405032 -0.002302732 -0.000293785 7 1 0.001341752 -0.002758060 0.002846317 8 6 0.003951637 0.002535300 0.027773216 9 1 0.000417095 -0.001328479 0.000474244 10 8 -0.000220367 -0.000198065 -0.002258002 11 1 0.017546875 0.001323542 0.009174123 12 1 -0.003435270 -0.000696054 -0.002280923 13 6 0.008298496 0.011715347 -0.007800921 14 6 0.000646147 -0.013372334 -0.010305501 15 6 0.002906960 -0.023462564 0.013502067 16 1 -0.000072871 0.001828164 -0.000691173 17 6 -0.001516835 -0.033240429 -0.006656048 18 1 -0.001932936 0.004818922 -0.012304116 19 6 -0.014121740 0.033911507 -0.001567674 20 1 -0.010743245 -0.002467898 -0.023624731 21 6 0.007321494 -0.012014740 -0.009566968 22 8 -0.003338463 0.002205964 0.001027309 23 8 -0.003459333 -0.002887363 0.000185563 ------------------------------------------------------------------- Cartesian Forces: Max 0.033911507 RMS 0.010612938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024331943 RMS 0.005175693 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 --- -0.02041 0.00854 0.00895 0.01108 0.01177 Eigenvalues --- 0.01389 0.01648 0.01763 0.02093 0.02618 Eigenvalues --- 0.02865 0.03160 0.03256 0.03411 0.03687 Eigenvalues --- 0.04002 0.04391 0.04860 0.05341 0.05821 Eigenvalues --- 0.06243 0.06660 0.06850 0.07669 0.07741 Eigenvalues --- 0.08484 0.08775 0.09606 0.09699 0.10324 Eigenvalues --- 0.11240 0.12125 0.13344 0.14919 0.15850 Eigenvalues --- 0.15931 0.17904 0.20922 0.24981 0.24989 Eigenvalues --- 0.25149 0.27245 0.28389 0.30496 0.30633 Eigenvalues --- 0.31001 0.31293 0.31426 0.31428 0.31670 Eigenvalues --- 0.32682 0.32685 0.33020 0.33187 0.34048 Eigenvalues --- 0.34051 0.36296 0.36665 0.40765 0.41884 Eigenvalues --- 0.42286 0.96204 0.962091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 D42 D45 D48 R6 1 0.38555 0.21681 0.21476 0.20736 -0.19883 R20 D84 D80 D61 D54 1 -0.19594 -0.19590 0.19588 -0.19104 0.18121 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00178 -0.00178 0.02931 -0.02041 2 R2 0.05318 0.05318 -0.00023 0.00854 3 R3 -0.03742 -0.03742 -0.00015 0.00895 4 R4 0.00470 0.00470 0.00069 0.01108 5 R5 0.01273 0.01273 -0.00004 0.01177 6 R6 -0.19883 -0.19883 0.00367 0.01389 7 R7 -0.00194 -0.00194 0.00210 0.01648 8 R8 -0.00091 -0.00091 0.00023 0.01763 9 R9 -0.00131 -0.00131 -0.00152 0.02093 10 R10 -0.00062 -0.00062 -0.00474 0.02618 11 R11 -0.00347 -0.00347 0.00032 0.02865 12 R12 0.02185 0.02185 -0.00067 0.03160 13 R13 -0.00068 -0.00068 0.00437 0.03256 14 R14 -0.00119 -0.00119 -0.00031 0.03411 15 R15 0.38555 0.38555 0.00019 0.03687 16 R16 0.00450 0.00450 -0.00564 0.04002 17 R17 0.00319 0.00319 0.00203 0.04391 18 R18 0.00141 0.00141 0.00504 0.04860 19 R19 0.05616 0.05616 -0.00418 0.05341 20 R20 -0.19594 -0.19594 0.00239 0.05821 21 R21 -0.00185 -0.00185 0.00565 0.06243 22 R22 0.00878 0.00878 0.00097 0.06660 23 R23 0.06070 0.06070 0.00132 0.06850 24 R24 0.01246 0.01246 -0.00235 0.07669 25 R25 0.00198 0.00198 -0.00344 0.07741 26 R26 0.00130 0.00130 -0.00344 0.08484 27 A1 -0.00695 -0.00695 0.01472 0.08775 28 A2 0.02456 0.02456 0.00772 0.09606 29 A3 -0.01914 -0.01914 0.00045 0.09699 30 A4 -0.01483 -0.01483 0.00109 0.10324 31 A5 -0.02726 -0.02726 0.00346 0.11240 32 A6 0.07430 0.07430 0.00467 0.12125 33 A7 -0.01954 -0.01954 -0.00075 0.13344 34 A8 0.00165 0.00165 -0.00207 0.14919 35 A9 0.07407 0.07407 -0.00048 0.15850 36 A10 0.00737 0.00737 -0.00068 0.15931 37 A11 0.00038 0.00038 -0.00033 0.17904 38 A12 -0.01332 -0.01332 -0.00637 0.20922 39 A13 0.00793 0.00793 0.00107 0.24981 40 A14 0.00113 0.00113 -0.00159 0.24989 41 A15 -0.00270 -0.00270 0.00204 0.25149 42 A16 0.00794 0.00794 -0.00115 0.27245 43 A17 -0.00724 -0.00724 -0.00115 0.28389 44 A18 -0.00831 -0.00831 0.00001 0.30496 45 A19 0.00445 0.00445 0.00047 0.30633 46 A20 -0.00324 -0.00324 0.00664 0.31001 47 A21 0.00712 0.00712 0.00003 0.31293 48 A22 0.00740 0.00740 -0.00002 0.31426 49 A23 -0.07433 -0.07433 0.00019 0.31428 50 A24 0.00616 0.00616 0.00196 0.31670 51 A25 -0.00266 -0.00266 -0.00006 0.32682 52 A26 -0.00373 -0.00373 0.00005 0.32685 53 A27 -0.01296 -0.01296 0.00095 0.33020 54 A28 -0.02262 -0.02262 0.01422 0.33187 55 A29 0.09743 0.09743 0.00065 0.34048 56 A30 -0.01899 -0.01899 0.00009 0.34051 57 A31 -0.00430 -0.00430 -0.00070 0.36296 58 A32 0.06290 0.06290 -0.00118 0.36665 59 A33 -0.01528 -0.01528 0.00660 0.40765 60 A34 0.02077 0.02077 -0.00575 0.41884 61 A35 -0.00865 -0.00865 -0.00099 0.42286 62 A36 0.08124 0.08124 0.00244 0.96204 63 A37 0.10510 0.10510 0.00070 0.96209 64 A38 -0.00696 -0.00696 0.000001000.00000 65 A39 -0.02754 -0.02754 0.000001000.00000 66 A40 -0.01155 -0.01155 0.000001000.00000 67 A41 -0.04331 -0.04331 0.000001000.00000 68 A42 0.00785 0.00785 0.000001000.00000 69 A43 0.08706 0.08706 0.000001000.00000 70 A44 0.07506 0.07506 0.000001000.00000 71 A45 -0.03631 -0.03631 0.000001000.00000 72 A46 -0.00777 -0.00777 0.000001000.00000 73 A47 -0.02681 -0.02681 0.000001000.00000 74 A48 -0.01359 -0.01359 0.000001000.00000 75 A49 0.00455 0.00455 0.000001000.00000 76 A50 -0.00180 -0.00180 0.000001000.00000 77 A51 -0.00309 -0.00309 0.000001000.00000 78 D1 -0.02538 -0.02538 0.000001000.00000 79 D2 0.15475 0.15475 0.000001000.00000 80 D3 0.02140 0.02140 0.000001000.00000 81 D4 -0.00630 -0.00630 0.000001000.00000 82 D5 0.17384 0.17384 0.000001000.00000 83 D6 0.04049 0.04049 0.000001000.00000 84 D7 0.00765 0.00765 0.000001000.00000 85 D8 -0.02240 -0.02240 0.000001000.00000 86 D9 -0.01285 -0.01285 0.000001000.00000 87 D10 -0.04290 -0.04290 0.000001000.00000 88 D11 -0.13726 -0.13726 0.000001000.00000 89 D12 -0.12316 -0.12316 0.000001000.00000 90 D13 -0.13502 -0.13502 0.000001000.00000 91 D14 0.02745 0.02745 0.000001000.00000 92 D15 0.04154 0.04154 0.000001000.00000 93 D16 0.02968 0.02968 0.000001000.00000 94 D17 -0.00485 -0.00485 0.000001000.00000 95 D18 0.00925 0.00925 0.000001000.00000 96 D19 -0.00262 -0.00262 0.000001000.00000 97 D20 -0.03702 -0.03702 0.000001000.00000 98 D21 -0.01609 -0.01609 0.000001000.00000 99 D22 -0.01326 -0.01326 0.000001000.00000 100 D23 -0.02305 -0.02305 0.000001000.00000 101 D24 -0.00212 -0.00212 0.000001000.00000 102 D25 0.00071 0.00071 0.000001000.00000 103 D26 -0.01389 -0.01389 0.000001000.00000 104 D27 0.00705 0.00705 0.000001000.00000 105 D28 0.00988 0.00988 0.000001000.00000 106 D29 -0.06187 -0.06187 0.000001000.00000 107 D30 -0.05633 -0.05633 0.000001000.00000 108 D31 -0.05770 -0.05770 0.000001000.00000 109 D32 -0.06320 -0.06320 0.000001000.00000 110 D33 -0.05766 -0.05766 0.000001000.00000 111 D34 -0.05903 -0.05903 0.000001000.00000 112 D35 -0.07175 -0.07175 0.000001000.00000 113 D36 -0.06621 -0.06621 0.000001000.00000 114 D37 -0.06759 -0.06759 0.000001000.00000 115 D38 -0.08525 -0.08525 0.000001000.00000 116 D39 -0.07735 -0.07735 0.000001000.00000 117 D40 -0.07506 -0.07506 0.000001000.00000 118 D41 0.03967 0.03967 0.000001000.00000 119 D42 0.21681 0.21681 0.000001000.00000 120 D43 0.07684 0.07684 0.000001000.00000 121 D44 0.03762 0.03762 0.000001000.00000 122 D45 0.21476 0.21476 0.000001000.00000 123 D46 0.07479 0.07479 0.000001000.00000 124 D47 0.03023 0.03023 0.000001000.00000 125 D48 0.20736 0.20736 0.000001000.00000 126 D49 0.06740 0.06740 0.000001000.00000 127 D50 0.01631 0.01631 0.000001000.00000 128 D51 0.02454 0.02454 0.000001000.00000 129 D52 -0.01360 -0.01360 0.000001000.00000 130 D53 -0.02288 -0.02288 0.000001000.00000 131 D54 0.18121 0.18121 0.000001000.00000 132 D55 0.00909 0.00909 0.000001000.00000 133 D56 0.17725 0.17725 0.000001000.00000 134 D57 -0.01202 -0.01202 0.000001000.00000 135 D58 -0.00111 -0.00111 0.000001000.00000 136 D59 0.16705 0.16705 0.000001000.00000 137 D60 -0.02223 -0.02223 0.000001000.00000 138 D61 -0.19104 -0.19104 0.000001000.00000 139 D62 -0.16271 -0.16271 0.000001000.00000 140 D63 -0.00407 -0.00407 0.000001000.00000 141 D64 0.02426 0.02426 0.000001000.00000 142 D65 -0.03432 -0.03432 0.000001000.00000 143 D66 -0.00599 -0.00599 0.000001000.00000 144 D67 -0.01581 -0.01581 0.000001000.00000 145 D68 -0.00719 -0.00719 0.000001000.00000 146 D69 0.00737 0.00737 0.000001000.00000 147 D70 0.00194 0.00194 0.000001000.00000 148 D71 0.01056 0.01056 0.000001000.00000 149 D72 0.02511 0.02511 0.000001000.00000 150 D73 0.00706 0.00706 0.000001000.00000 151 D74 0.01568 0.01568 0.000001000.00000 152 D75 0.03024 0.03024 0.000001000.00000 153 D76 0.00297 0.00297 0.000001000.00000 154 D77 0.11064 0.11064 0.000001000.00000 155 D78 -0.08143 -0.08143 0.000001000.00000 156 D79 0.08821 0.08821 0.000001000.00000 157 D80 0.19588 0.19588 0.000001000.00000 158 D81 0.00381 0.00381 0.000001000.00000 159 D82 -0.11150 -0.11150 0.000001000.00000 160 D83 -0.00382 -0.00382 0.000001000.00000 161 D84 -0.19590 -0.19590 0.000001000.00000 162 D85 -0.15884 -0.15884 0.000001000.00000 163 D86 0.05164 0.05164 0.000001000.00000 164 D87 -0.03065 -0.03065 0.000001000.00000 165 D88 -0.01914 -0.01914 0.000001000.00000 166 D89 0.00551 0.00551 0.000001000.00000 167 D90 0.01702 0.01702 0.000001000.00000 168 D91 -0.17218 -0.17218 0.000001000.00000 169 D92 -0.16068 -0.16068 0.000001000.00000 RFO step: Lambda0=2.083281896D-02 Lambda=-8.66202425D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.02361872 RMS(Int)= 0.00087905 Iteration 2 RMS(Cart)= 0.00074537 RMS(Int)= 0.00045861 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00045861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07481 0.00095 0.00000 0.00216 0.00216 2.07697 R2 2.65558 0.00198 0.00000 -0.03051 -0.03049 2.62509 R3 2.65649 -0.02433 0.00000 0.00455 0.00453 2.66102 R4 2.08715 -0.00094 0.00000 -0.00323 -0.00323 2.08392 R5 2.82430 0.00397 0.00000 -0.00307 -0.00297 2.82132 R6 3.88325 0.01938 0.00000 0.18265 0.18244 4.06569 R7 2.12445 0.00006 0.00000 0.00102 0.00102 2.12547 R8 2.12182 0.00050 0.00000 0.00088 0.00088 2.12271 R9 2.86319 -0.00058 0.00000 0.00199 0.00185 2.86503 R10 2.12303 -0.00003 0.00000 -0.00029 -0.00029 2.12274 R11 2.12054 0.00894 0.00000 0.01003 0.01085 2.13139 R12 2.84202 -0.00014 0.00000 -0.00730 -0.00737 2.83465 R13 2.66869 -0.00330 0.00000 -0.00196 -0.00249 2.66620 R14 2.66720 -0.00304 0.00000 -0.00161 -0.00212 2.66508 R15 3.12278 0.02345 0.00000 -0.08311 -0.08286 3.03991 R16 2.08636 -0.00088 0.00000 -0.00286 -0.00286 2.08350 R17 2.83289 -0.00360 0.00000 -0.00644 -0.00624 2.82665 R18 2.30253 0.00397 0.00000 0.00076 0.00076 2.30329 R19 2.66364 -0.00041 0.00000 -0.03363 -0.03367 2.62997 R20 3.77219 0.01962 0.00000 0.18165 0.18156 3.95374 R21 2.07451 0.00085 0.00000 0.00213 0.00213 2.07664 R22 2.07708 -0.00249 0.00000 -0.00765 -0.00765 2.06943 R23 2.66495 0.01686 0.00000 -0.02218 -0.02130 2.64365 R24 2.09408 -0.00036 0.00000 -0.00846 -0.00915 2.08493 R25 2.82949 -0.00290 0.00000 -0.00502 -0.00483 2.82465 R26 2.30207 0.00329 0.00000 0.00061 0.00061 2.30268 A1 2.11565 -0.00179 0.00000 0.00154 0.00162 2.11728 A2 2.10083 -0.00029 0.00000 -0.01162 -0.01151 2.08932 A3 2.06348 0.00186 0.00000 0.00852 0.00815 2.07163 A4 2.11737 -0.00070 0.00000 -0.00037 -0.00091 2.11646 A5 2.12854 -0.00432 0.00000 -0.00020 -0.00044 2.12810 A6 1.55234 0.00792 0.00000 -0.01186 -0.01178 1.54056 A7 1.96601 0.00201 0.00000 0.01917 0.01875 1.98475 A8 1.90251 -0.00805 0.00000 -0.02389 -0.02369 1.87882 A9 1.62030 0.00666 0.00000 -0.01173 -0.01197 1.60833 A10 1.90650 -0.00118 0.00000 -0.01221 -0.01223 1.89427 A11 1.90658 0.00062 0.00000 0.00503 0.00508 1.91166 A12 1.97171 -0.00176 0.00000 0.00464 0.00445 1.97617 A13 1.88779 -0.00158 0.00000 -0.01079 -0.01083 1.87696 A14 1.90193 0.00261 0.00000 0.00719 0.00739 1.90932 A15 1.88755 0.00130 0.00000 0.00559 0.00546 1.89301 A16 1.92235 0.00221 0.00000 0.00760 0.00766 1.93001 A17 1.88355 0.00168 0.00000 -0.00170 -0.00103 1.88252 A18 1.99150 -0.00411 0.00000 -0.00588 -0.00671 1.98479 A19 1.87708 -0.00043 0.00000 -0.00467 -0.00501 1.87207 A20 1.89795 0.00189 0.00000 0.01106 0.01156 1.90951 A21 1.88783 -0.00115 0.00000 -0.00691 -0.00706 1.88076 A22 1.89493 0.00014 0.00000 -0.00586 -0.00610 1.88883 A23 1.93911 0.00110 0.00000 0.04437 0.04407 1.98318 A24 1.89593 0.00362 0.00000 0.00023 0.00077 1.89670 A25 2.04056 -0.00376 0.00000 -0.00275 -0.00303 2.03753 A26 2.34635 0.00015 0.00000 0.00261 0.00234 2.34869 A27 1.98470 -0.00135 0.00000 0.00776 0.00736 1.99206 A28 2.14982 0.00024 0.00000 0.00975 0.00913 2.15895 A29 1.50037 0.00682 0.00000 -0.02275 -0.02309 1.47728 A30 2.09700 -0.00139 0.00000 -0.00003 -0.00050 2.09651 A31 1.88614 -0.00562 0.00000 -0.01201 -0.01161 1.87453 A32 1.63165 0.00590 0.00000 -0.01472 -0.01459 1.61706 A33 2.07356 0.00212 0.00000 0.00691 0.00658 2.08014 A34 2.09100 0.00028 0.00000 -0.00822 -0.00804 2.08295 A35 2.11218 -0.00253 0.00000 0.00096 0.00112 2.11330 A36 1.69227 0.00936 0.00000 -0.02753 -0.02736 1.66490 A37 1.48200 0.00498 0.00000 -0.04202 -0.04174 1.44026 A38 1.95028 -0.00869 0.00000 -0.01151 -0.01125 1.93903 A39 2.10850 -0.00082 0.00000 0.01158 0.00933 2.11783 A40 1.86445 -0.00332 0.00000 0.00351 0.00309 1.86753 A41 2.22162 0.00180 0.00000 0.02227 0.02088 2.24250 A42 1.86659 -0.00361 0.00000 -0.01340 -0.01327 1.85332 A43 1.49411 0.00094 0.00000 -0.04829 -0.04804 1.44608 A44 1.73003 0.00842 0.00000 -0.02010 -0.01977 1.71026 A45 2.23386 -0.00014 0.00000 0.01236 0.01025 2.24411 A46 1.87491 -0.00403 0.00000 0.00150 0.00111 1.87602 A47 2.10069 0.00230 0.00000 0.02150 0.01969 2.12038 A48 1.74908 0.00286 0.00000 0.00941 0.00891 1.75799 A49 1.89175 0.00362 0.00000 0.00074 0.00125 1.89300 A50 2.04285 -0.00373 0.00000 -0.00296 -0.00322 2.03963 A51 2.34803 0.00011 0.00000 0.00241 0.00215 2.35018 D1 -0.10386 -0.00055 0.00000 -0.00054 -0.00078 -0.10464 D2 -2.81957 0.00757 0.00000 -0.05801 -0.05810 -2.87767 D3 1.84599 -0.00517 0.00000 -0.03678 -0.03665 1.80934 D4 3.12366 0.00241 0.00000 0.02083 0.02052 -3.13901 D5 0.40795 0.01052 0.00000 -0.03664 -0.03680 0.37115 D6 -1.20968 -0.00222 0.00000 -0.01541 -0.01535 -1.22503 D7 -2.93320 0.00075 0.00000 0.01550 0.01534 -2.91785 D8 0.08786 -0.00066 0.00000 0.01233 0.01229 0.10015 D9 0.12323 -0.00226 0.00000 -0.00503 -0.00495 0.11828 D10 -3.13890 -0.00366 0.00000 -0.00819 -0.00800 3.13628 D11 1.47939 -0.00669 0.00000 0.02480 0.02483 1.50422 D12 -2.74209 -0.00892 0.00000 0.00758 0.00765 -2.73444 D13 -0.64046 -0.00799 0.00000 0.02120 0.02115 -0.61931 D14 -1.26980 0.00124 0.00000 -0.02423 -0.02452 -1.29432 D15 0.79191 -0.00099 0.00000 -0.04144 -0.04170 0.75021 D16 2.89354 -0.00006 0.00000 -0.02782 -0.02820 2.86534 D17 3.05931 0.00658 0.00000 0.00346 0.00345 3.06277 D18 -1.16216 0.00434 0.00000 -0.01375 -0.01373 -1.17589 D19 0.93946 0.00527 0.00000 -0.00013 -0.00022 0.93924 D20 -0.92146 -0.00313 0.00000 0.00576 0.00539 -0.91607 D21 -3.02412 -0.00245 0.00000 -0.00303 -0.00324 -3.02735 D22 1.02041 -0.00486 0.00000 -0.00671 -0.00680 1.01361 D23 1.22390 -0.00234 0.00000 -0.00417 -0.00437 1.21953 D24 -0.87876 -0.00167 0.00000 -0.01296 -0.01300 -0.89176 D25 -3.11742 -0.00408 0.00000 -0.01664 -0.01656 -3.13398 D26 -3.04979 0.00077 0.00000 0.00662 0.00624 -3.04355 D27 1.13074 0.00144 0.00000 -0.00217 -0.00239 1.12835 D28 -1.10793 -0.00096 0.00000 -0.00585 -0.00595 -1.11388 D29 2.48726 -0.00051 0.00000 0.04925 0.04924 2.53650 D30 -1.75147 0.00116 0.00000 0.04686 0.04686 -1.70462 D31 0.34710 -0.00172 0.00000 0.03317 0.03304 0.38014 D32 0.36482 0.00031 0.00000 0.05661 0.05661 0.42143 D33 2.40928 0.00199 0.00000 0.05422 0.05422 2.46350 D34 -1.77533 -0.00090 0.00000 0.04053 0.04040 -1.73493 D35 -1.68347 0.00005 0.00000 0.06241 0.06239 -1.62108 D36 0.36098 0.00172 0.00000 0.06001 0.06001 0.42099 D37 2.45956 -0.00116 0.00000 0.04633 0.04619 2.50575 D38 1.96868 -0.00491 0.00000 0.03471 0.03509 2.00378 D39 -2.24095 -0.00162 0.00000 0.04023 0.04086 -2.20009 D40 -0.19388 -0.00023 0.00000 0.04712 0.04809 -0.14579 D41 2.93333 0.00090 0.00000 -0.01910 -0.01891 2.91441 D42 0.13219 0.00913 0.00000 -0.07466 -0.07483 0.05736 D43 -1.46534 -0.00236 0.00000 -0.04170 -0.04139 -1.50673 D44 0.77991 -0.00054 0.00000 -0.03325 -0.03297 0.74694 D45 -2.02123 0.00769 0.00000 -0.08881 -0.08889 -2.11012 D46 2.66443 -0.00379 0.00000 -0.05585 -0.05545 2.60898 D47 -1.25368 -0.00042 0.00000 -0.02989 -0.02934 -1.28302 D48 2.22837 0.00782 0.00000 -0.08546 -0.08526 2.14311 D49 0.63084 -0.00367 0.00000 -0.05249 -0.05181 0.57903 D50 0.07276 -0.00042 0.00000 -0.00187 -0.00186 0.07090 D51 -3.04478 -0.00089 0.00000 -0.00479 -0.00456 -3.04934 D52 -0.06354 0.00019 0.00000 0.00087 0.00074 -0.06280 D53 3.04752 0.00038 0.00000 0.00610 0.00613 3.05365 D54 -0.83205 0.00279 0.00000 -0.09900 -0.09959 -0.93164 D55 1.95789 -0.00600 0.00000 -0.02038 -0.01983 1.93806 D56 -2.78574 0.00528 0.00000 -0.08462 -0.08434 -2.87007 D57 -0.05385 0.00064 0.00000 0.00187 0.00200 -0.05185 D58 -1.21375 -0.00548 0.00000 -0.01685 -0.01655 -1.23030 D59 0.32581 0.00581 0.00000 -0.08108 -0.08106 0.24475 D60 3.05770 0.00117 0.00000 0.00540 0.00527 3.06297 D61 -0.39528 -0.00915 0.00000 0.06232 0.06276 -0.33252 D62 2.86837 -0.00793 0.00000 0.06618 0.06651 2.93488 D63 3.10768 -0.00045 0.00000 0.00175 0.00207 3.10974 D64 0.08814 0.00077 0.00000 0.00560 0.00582 0.09396 D65 1.13112 0.00285 0.00000 0.02585 0.02558 1.15670 D66 -1.88842 0.00407 0.00000 0.02970 0.02933 -1.85909 D67 1.10914 0.00244 0.00000 0.00246 0.00240 1.11154 D68 -1.13290 0.00280 0.00000 0.00719 0.00743 -1.12547 D69 3.05463 0.00030 0.00000 -0.00768 -0.00753 3.04710 D70 3.09264 0.00287 0.00000 0.00245 0.00233 3.09496 D71 0.85060 0.00322 0.00000 0.00719 0.00736 0.85796 D72 -1.24505 0.00073 0.00000 -0.00769 -0.00761 -1.25266 D73 -1.03839 0.00228 0.00000 -0.00736 -0.00744 -1.04583 D74 3.00276 0.00263 0.00000 -0.00263 -0.00241 3.00035 D75 0.90711 0.00014 0.00000 -0.01750 -0.01738 0.88973 D76 0.02750 0.00029 0.00000 0.00592 0.00585 0.03335 D77 1.73510 -0.00151 0.00000 -0.06455 -0.06504 1.67005 D78 -1.81604 -0.00606 0.00000 0.03341 0.03291 -1.78313 D79 1.85809 0.00583 0.00000 -0.02897 -0.02874 1.82934 D80 -2.71749 0.00403 0.00000 -0.09944 -0.09964 -2.81714 D81 0.01455 -0.00052 0.00000 -0.00148 -0.00169 0.01286 D82 -1.72804 -0.00015 0.00000 0.06110 0.06172 -1.66631 D83 -0.02043 -0.00195 0.00000 -0.00937 -0.00917 -0.02961 D84 2.71161 -0.00649 0.00000 0.08859 0.08878 2.80039 D85 -0.90422 -0.00408 0.00000 0.06958 0.06868 -0.83553 D86 2.69331 0.00233 0.00000 -0.03513 -0.03725 2.65606 D87 -1.90959 0.00193 0.00000 0.02278 0.02266 -1.88693 D88 1.27016 0.00177 0.00000 0.01638 0.01604 1.28620 D89 0.02930 0.00018 0.00000 0.00063 0.00083 0.03013 D90 -3.07414 0.00002 0.00000 -0.00577 -0.00579 -3.07993 D91 2.79865 -0.00448 0.00000 0.08758 0.08817 2.88683 D92 -0.30478 -0.00464 0.00000 0.08118 0.08155 -0.22323 Item Value Threshold Converged? Maximum Force 0.024332 0.000450 NO RMS Force 0.005176 0.000300 NO Maximum Displacement 0.110702 0.001800 NO RMS Displacement 0.023732 0.001200 NO Predicted change in Energy=-1.349839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278475 -0.683102 0.136184 2 1 0 -2.240125 -1.215282 0.135754 3 6 0 -0.082625 -1.352891 -0.089707 4 1 0 -0.050061 -2.451529 -0.179278 5 6 0 1.239701 -0.736810 0.227926 6 1 0 1.479064 -0.940927 1.307790 7 1 0 2.039306 -1.222519 -0.393761 8 6 0 1.278496 0.757964 -0.022545 9 1 0 1.931774 1.268525 0.735327 10 8 0 -2.297382 0.133047 -2.526609 11 1 0 1.745596 0.927027 -1.035141 12 1 0 -0.049575 2.505240 0.016452 13 6 0 -1.457210 -0.995854 -2.425106 14 6 0 -0.075289 1.403957 -0.029536 15 6 0 -1.258046 0.721186 0.238402 16 1 0 -2.198644 1.262245 0.411983 17 6 0 -0.076432 -0.535717 -2.079936 18 1 0 0.789406 -1.196361 -2.194403 19 6 0 -0.106695 0.862602 -2.050274 20 1 0 0.737413 1.570468 -2.110927 21 6 0 -1.506195 1.288224 -2.357681 22 8 0 -2.060607 2.362492 -2.510590 23 8 0 -1.966906 -2.080574 -2.646880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099085 0.000000 3 C 1.389137 2.173609 0.000000 4 H 2.176201 2.534547 1.102764 0.000000 5 C 2.520419 3.513775 1.492980 2.183932 0.000000 6 H 3.007185 3.909131 2.135786 2.613716 1.124751 7 H 3.402865 4.312073 2.147566 2.433501 1.123289 8 C 2.939382 4.037258 2.512543 3.477136 1.516110 9 H 3.804408 4.892190 3.407390 4.313116 2.181236 10 O 2.965592 2.984870 3.612708 4.152162 4.566735 11 H 3.620708 4.674020 3.071525 3.920654 2.149331 12 H 3.419072 4.319147 3.859733 4.960632 3.495403 13 C 2.586497 2.686840 2.733322 3.023706 3.791966 14 C 2.414732 3.402094 2.757514 3.858475 2.525543 15 C 1.408151 2.173689 2.406464 3.420497 2.892162 16 H 2.169597 2.493224 3.401201 4.331064 3.981497 17 C 2.525433 3.170592 2.151470 2.698801 2.664370 18 H 3.157722 3.822048 2.283569 2.518111 2.506318 19 C 2.922818 3.694299 2.958516 3.806218 3.092102 20 H 3.767212 4.655503 3.647440 4.530766 3.323561 21 C 3.187059 3.608797 3.761084 4.566346 4.280896 22 O 4.110082 4.453743 4.855632 5.714202 5.291235 23 O 3.189405 2.926846 3.258707 3.146579 4.511379 6 7 8 9 10 6 H 0.000000 7 H 1.813406 0.000000 8 C 2.167083 2.153821 0.000000 9 H 2.326873 2.737098 1.123306 0.000000 10 O 5.487949 5.019310 4.409962 5.460339 0.000000 11 H 3.008258 2.262340 1.127881 1.812689 4.381844 12 H 3.985016 4.292771 2.195055 2.443765 4.140905 13 C 4.749656 4.050107 4.041319 5.157612 1.410890 14 C 3.114953 3.391541 1.500030 2.152129 3.576071 15 C 3.376090 3.879453 2.550194 3.274365 3.011879 16 H 4.379723 4.978304 3.540285 4.143060 3.149629 17 C 3.749726 2.791278 2.782498 3.900498 2.362071 18 H 3.578580 2.192087 2.962358 3.995496 3.377270 19 C 4.128430 3.420100 2.457923 3.475586 2.357596 20 H 4.306364 3.527657 2.305270 3.101424 3.383630 21 C 5.226525 4.767745 3.672675 4.624577 1.410301 22 O 6.166188 5.843163 4.462565 5.260404 2.242039 23 O 5.367767 4.675740 5.047481 6.152682 2.241383 11 12 13 14 15 11 H 0.000000 12 H 2.611368 0.000000 13 C 3.985905 4.494475 0.000000 14 C 2.134087 1.102543 3.661633 0.000000 15 C 3.268968 2.166221 3.175243 1.391718 0.000000 16 H 4.214686 2.513958 3.701056 2.173398 1.098909 17 C 2.559493 3.693641 1.495799 2.822495 2.889759 18 H 2.601339 4.392450 2.267314 3.492278 3.713165 19 C 2.113203 2.640620 2.327714 2.092232 2.565862 20 H 1.608653 2.453342 3.391325 2.240625 3.197261 21 C 3.528983 3.039634 2.285598 2.735168 2.668849 22 O 4.327204 3.232734 3.413192 3.319022 3.300749 23 O 5.042424 5.639077 1.218848 4.750859 4.083772 16 17 18 19 20 16 H 0.000000 17 C 3.734449 0.000000 18 H 4.665452 1.095094 0.000000 19 C 3.255561 1.398961 2.250133 0.000000 20 H 3.883363 2.258167 2.768576 1.103299 0.000000 21 C 2.855031 2.334122 3.386681 1.494743 2.274714 22 O 3.125865 3.538648 4.570338 2.505860 2.935294 23 O 4.537046 2.506372 2.929817 3.532508 4.575008 21 22 23 21 C 0.000000 22 O 1.218525 0.000000 23 O 3.412432 4.446143 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627461 0.704687 1.376162 2 1 0 0.001719 1.291288 2.060280 3 6 0 -1.372329 1.317128 0.376267 4 1 0 -1.432728 2.415516 0.298917 5 6 0 -2.471178 0.603389 -0.339343 6 1 0 -3.418408 0.716461 0.256503 7 1 0 -2.641498 1.083752 -1.340353 8 6 0 -2.185532 -0.869707 -0.556108 9 1 0 -3.132439 -1.469985 -0.486473 10 8 0 2.038919 0.139610 0.207470 11 1 0 -1.786602 -0.994222 -1.603708 12 1 0 -1.117434 -2.534127 0.396330 13 6 0 1.272270 1.207105 -0.305671 14 6 0 -1.167683 -1.432742 0.391028 15 6 0 -0.585343 -0.702072 1.422474 16 1 0 0.004717 -1.197676 2.205932 17 6 0 0.098596 0.643268 -1.041871 18 1 0 -0.491327 1.258189 -1.729689 19 6 0 0.226942 -0.749451 -1.010959 20 1 0 -0.260367 -1.499768 -1.656577 21 6 0 1.468251 -1.069188 -0.242079 22 8 0 2.064738 -2.095488 0.033083 23 8 0 1.688239 2.332887 -0.093125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2672015 0.9313695 0.6877873 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9205283273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000586 0.004702 -0.000649 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.252455101946E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008384417 0.000412295 0.013776900 2 1 -0.000567382 -0.001298637 0.000781728 3 6 -0.002941210 0.003520371 0.013716213 4 1 -0.003698760 0.000485175 -0.004792721 5 6 -0.001724781 0.001368442 0.004265715 6 1 -0.000581195 -0.001356042 0.000018641 7 1 0.000826579 -0.001756949 0.002160278 8 6 0.002600003 0.000463811 0.017833261 9 1 -0.000958128 -0.001608827 0.000818529 10 8 -0.000797427 0.000005954 -0.002877031 11 1 0.018779793 -0.000332519 0.013179498 12 1 -0.002414960 0.000224198 -0.003298531 13 6 0.006176713 0.006946240 -0.004390738 14 6 -0.003727694 -0.006116741 0.015799551 15 6 0.009175057 0.000127708 0.008490380 16 1 -0.000274776 0.001643274 -0.000231711 17 6 -0.002932419 -0.005667669 -0.020285457 18 1 -0.001155548 0.003039224 -0.007160315 19 6 -0.013573934 0.006603274 -0.021896342 20 1 -0.011164012 0.001114527 -0.020625266 21 6 0.005856116 -0.007255168 -0.005781733 22 8 -0.002602293 0.002128570 0.000628035 23 8 -0.002684160 -0.002690512 -0.000128883 ------------------------------------------------------------------- Cartesian Forces: Max 0.021896342 RMS 0.007526621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031400801 RMS 0.004717584 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 --- -0.01028 0.00822 0.00893 0.01072 0.01132 Eigenvalues --- 0.01184 0.01595 0.01763 0.02080 0.02481 Eigenvalues --- 0.02805 0.03054 0.03135 0.03310 0.03621 Eigenvalues --- 0.03883 0.04396 0.04804 0.05294 0.05848 Eigenvalues --- 0.06223 0.06663 0.07029 0.07714 0.07849 Eigenvalues --- 0.08069 0.08564 0.09673 0.09710 0.10353 Eigenvalues --- 0.11437 0.12406 0.13290 0.14990 0.15830 Eigenvalues --- 0.15906 0.17857 0.20893 0.24987 0.24991 Eigenvalues --- 0.25187 0.27308 0.28348 0.30226 0.30620 Eigenvalues --- 0.30990 0.31293 0.31426 0.31428 0.31671 Eigenvalues --- 0.32682 0.32685 0.33022 0.33476 0.34048 Eigenvalues --- 0.34051 0.36288 0.36750 0.40884 0.41931 Eigenvalues --- 0.42272 0.96204 0.962091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 D42 D45 D48 D61 1 0.42079 0.22442 0.21450 0.20704 -0.20579 D84 D80 D5 D56 D54 1 -0.19941 0.19384 0.19271 0.17120 0.16819 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00117 -0.00117 0.01933 -0.01028 2 R2 0.05186 0.05186 -0.00392 0.00822 3 R3 -0.04288 -0.04288 0.00035 0.00893 4 R4 0.00384 0.00384 0.00668 0.01072 5 R5 0.01255 0.01255 0.00372 0.01132 6 R6 -0.15014 -0.15014 -0.00522 0.01184 7 R7 -0.00178 -0.00178 0.00242 0.01595 8 R8 -0.00055 -0.00055 0.00027 0.01763 9 R9 -0.00163 -0.00163 -0.00213 0.02080 10 R10 -0.00056 -0.00056 -0.00698 0.02481 11 R11 -0.00110 -0.00110 0.00013 0.02805 12 R12 0.02144 0.02144 0.00463 0.03054 13 R13 0.00017 0.00017 0.00318 0.03135 14 R14 -0.00041 -0.00041 -0.00009 0.03310 15 R15 0.42079 0.42079 -0.00072 0.03621 16 R16 0.00367 0.00367 0.00736 0.03883 17 R17 0.00032 0.00032 0.00482 0.04396 18 R18 0.00211 0.00211 -0.00436 0.04804 19 R19 0.05489 0.05489 -0.00477 0.05294 20 R20 -0.15209 -0.15209 0.00654 0.05848 21 R21 -0.00130 -0.00130 0.00638 0.06223 22 R22 0.00685 0.00685 0.00057 0.06663 23 R23 0.05910 0.05910 -0.00191 0.07029 24 R24 0.01259 0.01259 0.00967 0.07714 25 R25 -0.00070 -0.00070 -0.00265 0.07849 26 R26 0.00187 0.00187 0.01526 0.08069 27 A1 -0.00769 -0.00769 -0.00150 0.08564 28 A2 0.02385 0.02385 0.00266 0.09673 29 A3 -0.02005 -0.02005 0.00201 0.09710 30 A4 -0.01213 -0.01213 -0.00069 0.10353 31 A5 -0.02659 -0.02659 0.00164 0.11437 32 A6 0.08218 0.08218 0.00211 0.12406 33 A7 -0.01819 -0.01819 -0.00029 0.13290 34 A8 -0.00917 -0.00917 -0.00091 0.14990 35 A9 0.08568 0.08568 -0.00036 0.15830 36 A10 0.00664 0.00664 -0.00103 0.15906 37 A11 0.00193 0.00193 -0.00074 0.17857 38 A12 -0.01464 -0.01464 -0.00410 0.20893 39 A13 0.00690 0.00690 0.00064 0.24987 40 A14 0.00214 0.00214 -0.00107 0.24991 41 A15 -0.00192 -0.00192 0.00114 0.25187 42 A16 0.01354 0.01354 -0.00018 0.27308 43 A17 -0.01080 -0.01080 -0.00115 0.28348 44 A18 -0.01073 -0.01073 0.00235 0.30226 45 A19 0.00444 0.00444 0.00040 0.30620 46 A20 -0.00008 -0.00008 0.00348 0.30990 47 A21 0.00405 0.00405 0.00005 0.31293 48 A22 0.00689 0.00689 -0.00031 0.31426 49 A23 -0.06784 -0.06784 0.00001 0.31428 50 A24 0.00546 0.00546 -0.00012 0.31671 51 A25 -0.00326 -0.00326 0.00013 0.32682 52 A26 -0.00244 -0.00244 0.00008 0.32685 53 A27 -0.01413 -0.01413 -0.00044 0.33022 54 A28 -0.01402 -0.01402 0.00628 0.33476 55 A29 0.10673 0.10673 0.00077 0.34048 56 A30 -0.01936 -0.01936 0.00008 0.34051 57 A31 -0.01295 -0.01295 -0.00164 0.36288 58 A32 0.06907 0.06907 -0.00030 0.36750 59 A33 -0.01529 -0.01529 -0.00180 0.40884 60 A34 0.01994 0.01994 -0.00057 0.41931 61 A35 -0.00999 -0.00999 -0.00019 0.42272 62 A36 0.08659 0.08659 0.00219 0.96204 63 A37 0.10581 0.10581 0.00062 0.96209 64 A38 -0.01361 -0.01361 0.000001000.00000 65 A39 -0.02017 -0.02017 0.000001000.00000 66 A40 -0.01109 -0.01109 0.000001000.00000 67 A41 -0.03426 -0.03426 0.000001000.00000 68 A42 0.00391 0.00391 0.000001000.00000 69 A43 0.07961 0.07961 0.000001000.00000 70 A44 0.08161 0.08161 0.000001000.00000 71 A45 -0.02968 -0.02968 0.000001000.00000 72 A46 -0.00689 -0.00689 0.000001000.00000 73 A47 -0.01600 -0.01600 0.000001000.00000 74 A48 -0.00862 -0.00862 0.000001000.00000 75 A49 0.00364 0.00364 0.000001000.00000 76 A50 -0.00227 -0.00227 0.000001000.00000 77 A51 -0.00171 -0.00171 0.000001000.00000 78 D1 -0.03917 -0.03917 0.000001000.00000 79 D2 0.15234 0.15234 0.000001000.00000 80 D3 -0.00018 -0.00018 0.000001000.00000 81 D4 0.00121 0.00121 0.000001000.00000 82 D5 0.19271 0.19271 0.000001000.00000 83 D6 0.04020 0.04020 0.000001000.00000 84 D7 0.02802 0.02802 0.000001000.00000 85 D8 -0.02105 -0.02105 0.000001000.00000 86 D9 -0.01362 -0.01362 0.000001000.00000 87 D10 -0.06269 -0.06269 0.000001000.00000 88 D11 -0.16108 -0.16108 0.000001000.00000 89 D12 -0.14793 -0.14793 0.000001000.00000 90 D13 -0.15888 -0.15888 0.000001000.00000 91 D14 0.01581 0.01581 0.000001000.00000 92 D15 0.02895 0.02895 0.000001000.00000 93 D16 0.01801 0.01801 0.000001000.00000 94 D17 -0.01165 -0.01165 0.000001000.00000 95 D18 0.00149 0.00149 0.000001000.00000 96 D19 -0.00945 -0.00945 0.000001000.00000 97 D20 -0.04005 -0.04005 0.000001000.00000 98 D21 -0.01465 -0.01465 0.000001000.00000 99 D22 -0.01684 -0.01684 0.000001000.00000 100 D23 -0.02508 -0.02508 0.000001000.00000 101 D24 0.00032 0.00032 0.000001000.00000 102 D25 -0.00187 -0.00187 0.000001000.00000 103 D26 -0.01447 -0.01447 0.000001000.00000 104 D27 0.01093 0.01093 0.000001000.00000 105 D28 0.00874 0.00874 0.000001000.00000 106 D29 -0.04523 -0.04523 0.000001000.00000 107 D30 -0.03872 -0.03872 0.000001000.00000 108 D31 -0.04767 -0.04767 0.000001000.00000 109 D32 -0.04542 -0.04542 0.000001000.00000 110 D33 -0.03891 -0.03891 0.000001000.00000 111 D34 -0.04786 -0.04786 0.000001000.00000 112 D35 -0.05378 -0.05378 0.000001000.00000 113 D36 -0.04727 -0.04727 0.000001000.00000 114 D37 -0.05622 -0.05622 0.000001000.00000 115 D38 -0.08401 -0.08401 0.000001000.00000 116 D39 -0.07141 -0.07141 0.000001000.00000 117 D40 -0.06707 -0.06707 0.000001000.00000 118 D41 0.03629 0.03629 0.000001000.00000 119 D42 0.22442 0.22442 0.000001000.00000 120 D43 0.06850 0.06850 0.000001000.00000 121 D44 0.02637 0.02637 0.000001000.00000 122 D45 0.21450 0.21450 0.000001000.00000 123 D46 0.05859 0.05859 0.000001000.00000 124 D47 0.01891 0.01891 0.000001000.00000 125 D48 0.20704 0.20704 0.000001000.00000 126 D49 0.05113 0.05113 0.000001000.00000 127 D50 0.02674 0.02674 0.000001000.00000 128 D51 0.03639 0.03639 0.000001000.00000 129 D52 -0.02301 -0.02301 0.000001000.00000 130 D53 -0.03448 -0.03448 0.000001000.00000 131 D54 0.16819 0.16819 0.000001000.00000 132 D55 -0.00421 -0.00421 0.000001000.00000 133 D56 0.17120 0.17120 0.000001000.00000 134 D57 -0.01958 -0.01958 0.000001000.00000 135 D58 -0.01629 -0.01629 0.000001000.00000 136 D59 0.15912 0.15912 0.000001000.00000 137 D60 -0.03166 -0.03166 0.000001000.00000 138 D61 -0.20579 -0.20579 0.000001000.00000 139 D62 -0.15800 -0.15800 0.000001000.00000 140 D63 -0.00785 -0.00785 0.000001000.00000 141 D64 0.03993 0.03993 0.000001000.00000 142 D65 -0.03144 -0.03144 0.000001000.00000 143 D66 0.01635 0.01635 0.000001000.00000 144 D67 -0.01754 -0.01754 0.000001000.00000 145 D68 -0.00838 -0.00838 0.000001000.00000 146 D69 0.00583 0.00583 0.000001000.00000 147 D70 -0.00067 -0.00067 0.000001000.00000 148 D71 0.00849 0.00849 0.000001000.00000 149 D72 0.02269 0.02269 0.000001000.00000 150 D73 0.00292 0.00292 0.000001000.00000 151 D74 0.01207 0.01207 0.000001000.00000 152 D75 0.02628 0.02628 0.000001000.00000 153 D76 0.00691 0.00691 0.000001000.00000 154 D77 0.10536 0.10536 0.000001000.00000 155 D78 -0.08300 -0.08300 0.000001000.00000 156 D79 0.09540 0.09540 0.000001000.00000 157 D80 0.19384 0.19384 0.000001000.00000 158 D81 0.00549 0.00549 0.000001000.00000 159 D82 -0.10950 -0.10950 0.000001000.00000 160 D83 -0.01105 -0.01105 0.000001000.00000 161 D84 -0.19941 -0.19941 0.000001000.00000 162 D85 -0.15325 -0.15325 0.000001000.00000 163 D86 0.05744 0.05744 0.000001000.00000 164 D87 -0.02362 -0.02362 0.000001000.00000 165 D88 -0.00925 -0.00925 0.000001000.00000 166 D89 0.01026 0.01026 0.000001000.00000 167 D90 0.02463 0.02463 0.000001000.00000 168 D91 -0.16507 -0.16507 0.000001000.00000 169 D92 -0.15070 -0.15070 0.000001000.00000 RFO step: Lambda0=1.486161838D-02 Lambda=-1.37629191D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.02230909 RMS(Int)= 0.00061884 Iteration 2 RMS(Cart)= 0.00054554 RMS(Int)= 0.00034815 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00034815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07697 0.00112 0.00000 0.00186 0.00186 2.07883 R2 2.62509 -0.00657 0.00000 -0.03558 -0.03552 2.58957 R3 2.66102 -0.00354 0.00000 0.02775 0.02786 2.68888 R4 2.08392 -0.00020 0.00000 -0.00192 -0.00192 2.08200 R5 2.82132 0.00219 0.00000 -0.00463 -0.00457 2.81676 R6 4.06569 0.02965 0.00000 0.18603 0.18589 4.25158 R7 2.12547 0.00014 0.00000 0.00114 0.00114 2.12661 R8 2.12271 0.00015 0.00000 0.00030 0.00030 2.12301 R9 2.86503 -0.00052 0.00000 0.00266 0.00255 2.86758 R10 2.12274 -0.00074 0.00000 -0.00085 -0.00085 2.12189 R11 2.13139 0.00765 0.00000 0.00524 0.00575 2.13713 R12 2.83465 -0.00019 0.00000 -0.00718 -0.00719 2.82746 R13 2.66620 -0.00205 0.00000 -0.00036 -0.00079 2.66541 R14 2.66508 -0.00193 0.00000 -0.00012 -0.00054 2.66454 R15 3.03991 0.02538 0.00000 -0.04251 -0.04237 2.99755 R16 2.08350 0.00003 0.00000 -0.00151 -0.00151 2.08200 R17 2.82665 -0.00199 0.00000 -0.00188 -0.00172 2.82493 R18 2.30329 0.00354 0.00000 0.00017 0.00017 2.30346 R19 2.62997 -0.00837 0.00000 -0.03811 -0.03807 2.59190 R20 3.95374 0.03140 0.00000 0.19308 0.19286 4.14661 R21 2.07664 0.00101 0.00000 0.00179 0.00179 2.07843 R22 2.06943 -0.00200 0.00000 -0.00548 -0.00548 2.06395 R23 2.64365 0.00360 0.00000 -0.03660 -0.03603 2.60762 R24 2.08493 0.00142 0.00000 -0.00648 -0.00676 2.07818 R25 2.82465 -0.00185 0.00000 -0.00170 -0.00155 2.82311 R26 2.30268 0.00298 0.00000 0.00010 0.00010 2.30278 A1 2.11728 -0.00117 0.00000 0.00230 0.00242 2.11970 A2 2.08932 0.00028 0.00000 -0.01108 -0.01094 2.07838 A3 2.07163 0.00074 0.00000 0.00773 0.00742 2.07904 A4 2.11646 -0.00033 0.00000 0.00280 0.00237 2.11883 A5 2.12810 -0.00248 0.00000 -0.00078 -0.00127 2.12683 A6 1.54056 0.00490 0.00000 -0.01915 -0.01914 1.52142 A7 1.98475 0.00124 0.00000 0.01493 0.01452 1.99927 A8 1.87882 -0.00586 0.00000 -0.01605 -0.01592 1.86290 A9 1.60833 0.00490 0.00000 -0.01394 -0.01403 1.59429 A10 1.89427 -0.00117 0.00000 -0.01214 -0.01210 1.88217 A11 1.91166 0.00057 0.00000 0.00565 0.00563 1.91729 A12 1.97617 -0.00084 0.00000 0.00650 0.00632 1.98248 A13 1.87696 -0.00094 0.00000 -0.00685 -0.00685 1.87011 A14 1.90932 0.00182 0.00000 -0.00023 -0.00013 1.90919 A15 1.89301 0.00055 0.00000 0.00640 0.00633 1.89934 A16 1.93001 0.00188 0.00000 0.00042 0.00052 1.93053 A17 1.88252 -0.00029 0.00000 0.00151 0.00182 1.88435 A18 1.98479 -0.00207 0.00000 -0.00132 -0.00193 1.98286 A19 1.87207 0.00011 0.00000 -0.00435 -0.00456 1.86751 A20 1.90951 0.00001 0.00000 0.00331 0.00360 1.91311 A21 1.88076 0.00044 0.00000 0.00014 0.00029 1.88105 A22 1.88883 -0.00141 0.00000 -0.00624 -0.00646 1.88237 A23 1.98318 0.00218 0.00000 0.03730 0.03730 2.02048 A24 1.89670 0.00213 0.00000 -0.00216 -0.00175 1.89495 A25 2.03753 -0.00243 0.00000 -0.00033 -0.00054 2.03699 A26 2.34869 0.00030 0.00000 0.00242 0.00221 2.35090 A27 1.99206 -0.00076 0.00000 0.00766 0.00739 1.99946 A28 2.15895 0.00038 0.00000 0.00304 0.00210 2.16104 A29 1.47728 0.00451 0.00000 -0.02456 -0.02474 1.45254 A30 2.09651 -0.00079 0.00000 0.00415 0.00381 2.10031 A31 1.87453 -0.00410 0.00000 -0.00659 -0.00640 1.86813 A32 1.61706 0.00355 0.00000 -0.02001 -0.01992 1.59714 A33 2.08014 0.00084 0.00000 0.00681 0.00654 2.08668 A34 2.08295 0.00071 0.00000 -0.00892 -0.00877 2.07419 A35 2.11330 -0.00165 0.00000 0.00194 0.00207 2.11537 A36 1.66490 0.00689 0.00000 -0.02809 -0.02791 1.63699 A37 1.44026 0.00219 0.00000 -0.04292 -0.04273 1.39753 A38 1.93903 -0.00563 0.00000 -0.00445 -0.00431 1.93472 A39 2.11783 -0.00071 0.00000 0.00607 0.00397 2.12179 A40 1.86753 -0.00127 0.00000 0.00586 0.00555 1.87309 A41 2.24250 0.00088 0.00000 0.01575 0.01462 2.25711 A42 1.85332 -0.00238 0.00000 -0.01123 -0.01120 1.84212 A43 1.44608 -0.00098 0.00000 -0.04384 -0.04368 1.40239 A44 1.71026 0.00663 0.00000 -0.02123 -0.02100 1.68926 A45 2.24411 -0.00058 0.00000 0.00925 0.00773 2.25184 A46 1.87602 -0.00164 0.00000 0.00434 0.00402 1.88004 A47 2.12038 0.00149 0.00000 0.01143 0.00956 2.12994 A48 1.75799 0.00300 0.00000 0.00765 0.00782 1.76581 A49 1.89300 0.00224 0.00000 -0.00133 -0.00093 1.89208 A50 2.03963 -0.00244 0.00000 -0.00070 -0.00090 2.03873 A51 2.35018 0.00019 0.00000 0.00200 0.00180 2.35198 D1 -0.10464 0.00019 0.00000 0.00083 0.00071 -0.10393 D2 -2.87767 0.00514 0.00000 -0.05814 -0.05818 -2.93584 D3 1.80934 -0.00371 0.00000 -0.02980 -0.02978 1.77956 D4 -3.13901 0.00187 0.00000 0.01289 0.01271 -3.12630 D5 0.37115 0.00683 0.00000 -0.04608 -0.04618 0.32497 D6 -1.22503 -0.00203 0.00000 -0.01774 -0.01778 -1.24281 D7 -2.91785 0.00051 0.00000 0.01147 0.01136 -2.90649 D8 0.10015 -0.00053 0.00000 0.01012 0.01010 0.11025 D9 0.11828 -0.00124 0.00000 0.00043 0.00046 0.11874 D10 3.13628 -0.00228 0.00000 -0.00092 -0.00080 3.13548 D11 1.50422 -0.00452 0.00000 0.02485 0.02490 1.52912 D12 -2.73444 -0.00599 0.00000 0.01287 0.01293 -2.72151 D13 -0.61931 -0.00545 0.00000 0.02950 0.02953 -0.58978 D14 -1.29432 0.00033 0.00000 -0.02796 -0.02814 -1.32246 D15 0.75021 -0.00114 0.00000 -0.03994 -0.04011 0.71010 D16 2.86534 -0.00060 0.00000 -0.02331 -0.02351 2.84183 D17 3.06277 0.00423 0.00000 -0.00643 -0.00640 3.05637 D18 -1.17589 0.00276 0.00000 -0.01841 -0.01836 -1.19425 D19 0.93924 0.00330 0.00000 -0.00179 -0.00176 0.93748 D20 -0.91607 -0.00293 0.00000 0.00309 0.00290 -0.91317 D21 -3.02735 -0.00161 0.00000 -0.00440 -0.00470 -3.03206 D22 1.01361 -0.00263 0.00000 -0.00413 -0.00425 1.00936 D23 1.21953 -0.00251 0.00000 -0.00344 -0.00346 1.21606 D24 -0.89176 -0.00119 0.00000 -0.01093 -0.01107 -0.90282 D25 -3.13398 -0.00220 0.00000 -0.01066 -0.01061 3.13859 D26 -3.04355 -0.00051 0.00000 0.00419 0.00399 -3.03956 D27 1.12835 0.00081 0.00000 -0.00331 -0.00361 1.12474 D28 -1.11388 -0.00021 0.00000 -0.00304 -0.00315 -1.11703 D29 2.53650 -0.00083 0.00000 0.03442 0.03441 2.57091 D30 -1.70462 0.00017 0.00000 0.03031 0.03028 -1.67434 D31 0.38014 -0.00077 0.00000 0.03070 0.03069 0.41083 D32 0.42143 -0.00007 0.00000 0.04575 0.04575 0.46718 D33 2.46350 0.00093 0.00000 0.04163 0.04162 2.50512 D34 -1.73493 0.00000 0.00000 0.04203 0.04203 -1.69290 D35 -1.62108 -0.00027 0.00000 0.05045 0.05044 -1.57063 D36 0.42099 0.00073 0.00000 0.04633 0.04631 0.46730 D37 2.50575 -0.00020 0.00000 0.04673 0.04673 2.55247 D38 2.00378 -0.00461 0.00000 0.02388 0.02403 2.02781 D39 -2.20009 -0.00249 0.00000 0.02282 0.02314 -2.17695 D40 -0.14579 -0.00220 0.00000 0.02449 0.02511 -0.12068 D41 2.91441 0.00136 0.00000 -0.01660 -0.01650 2.89791 D42 0.05736 0.00608 0.00000 -0.07517 -0.07524 -0.01789 D43 -1.50673 -0.00118 0.00000 -0.03435 -0.03428 -1.54100 D44 0.74694 0.00040 0.00000 -0.01875 -0.01855 0.72839 D45 -2.11012 0.00511 0.00000 -0.07731 -0.07729 -2.18741 D46 2.60898 -0.00215 0.00000 -0.03649 -0.03633 2.57266 D47 -1.28302 0.00002 0.00000 -0.01543 -0.01521 -1.29823 D48 2.14311 0.00473 0.00000 -0.07399 -0.07395 2.06916 D49 0.57903 -0.00252 0.00000 -0.03317 -0.03299 0.54604 D50 0.07090 -0.00076 0.00000 -0.00622 -0.00620 0.06470 D51 -3.04934 -0.00057 0.00000 -0.00357 -0.00344 -3.05278 D52 -0.06280 0.00044 0.00000 0.00637 0.00629 -0.05651 D53 3.05365 0.00045 0.00000 0.00538 0.00541 3.05906 D54 -0.93164 0.00179 0.00000 -0.07718 -0.07733 -1.00897 D55 1.93806 -0.00295 0.00000 -0.01076 -0.01049 1.92757 D56 -2.87007 0.00374 0.00000 -0.07775 -0.07752 -2.94759 D57 -0.05185 0.00080 0.00000 0.00320 0.00328 -0.04857 D58 -1.23030 -0.00323 0.00000 -0.01414 -0.01403 -1.24433 D59 0.24475 0.00346 0.00000 -0.08113 -0.08106 0.16369 D60 3.06297 0.00052 0.00000 -0.00019 -0.00026 3.06271 D61 -0.33252 -0.00589 0.00000 0.06344 0.06369 -0.26883 D62 2.93488 -0.00500 0.00000 0.06560 0.06576 3.00064 D63 3.10974 -0.00093 0.00000 0.00103 0.00120 3.11095 D64 0.09396 -0.00004 0.00000 0.00319 0.00327 0.09723 D65 1.15670 0.00190 0.00000 0.02058 0.02054 1.17724 D66 -1.85909 0.00278 0.00000 0.02274 0.02261 -1.83648 D67 1.11154 0.00074 0.00000 -0.00231 -0.00237 1.10917 D68 -1.12547 0.00178 0.00000 0.00068 0.00069 -1.12477 D69 3.04710 0.00077 0.00000 -0.00832 -0.00825 3.03885 D70 3.09496 0.00116 0.00000 -0.00190 -0.00198 3.09299 D71 0.85796 0.00220 0.00000 0.00108 0.00109 0.85905 D72 -1.25266 0.00119 0.00000 -0.00791 -0.00785 -1.26051 D73 -1.04583 0.00068 0.00000 -0.00717 -0.00722 -1.05305 D74 3.00035 0.00172 0.00000 -0.00418 -0.00415 2.99619 D75 0.88973 0.00071 0.00000 -0.01318 -0.01310 0.87663 D76 0.03335 0.00023 0.00000 0.00524 0.00517 0.03852 D77 1.67005 -0.00323 0.00000 -0.05884 -0.05923 1.61083 D78 -1.78313 -0.00560 0.00000 0.03172 0.03144 -1.75169 D79 1.82934 0.00526 0.00000 -0.02598 -0.02588 1.80346 D80 -2.81714 0.00181 0.00000 -0.09006 -0.09028 -2.90742 D81 0.01286 -0.00056 0.00000 0.00050 0.00039 0.01325 D82 -1.66631 0.00160 0.00000 0.06003 0.06044 -1.60587 D83 -0.02961 -0.00186 0.00000 -0.00405 -0.00396 -0.03356 D84 2.80039 -0.00423 0.00000 0.08652 0.08671 2.88710 D85 -0.83553 -0.00442 0.00000 0.05285 0.05223 -0.78330 D86 2.65606 -0.00121 0.00000 -0.04774 -0.04898 2.60709 D87 -1.88693 0.00057 0.00000 0.01516 0.01516 -1.87176 D88 1.28620 0.00059 0.00000 0.01647 0.01634 1.30254 D89 0.03013 0.00012 0.00000 -0.00403 -0.00393 0.02620 D90 -3.07993 0.00014 0.00000 -0.00271 -0.00275 -3.08268 D91 2.88683 -0.00244 0.00000 0.07843 0.07876 2.96559 D92 -0.22323 -0.00242 0.00000 0.07975 0.07994 -0.14329 Item Value Threshold Converged? Maximum Force 0.031401 0.000450 NO RMS Force 0.004718 0.000300 NO Maximum Displacement 0.108051 0.001800 NO RMS Displacement 0.022411 0.001200 NO Predicted change in Energy=-1.066853D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261348 -0.691561 0.141669 2 1 0 -2.230478 -1.210808 0.105284 3 6 0 -0.082665 -1.363162 -0.051977 4 1 0 -0.057003 -2.459841 -0.154389 5 6 0 1.237214 -0.737933 0.246002 6 1 0 1.473094 -0.930287 1.329415 7 1 0 2.040830 -1.235372 -0.361364 8 6 0 1.275707 0.755447 -0.020491 9 1 0 1.962977 1.268681 0.704115 10 8 0 -2.307311 0.131065 -2.526353 11 1 0 1.706477 0.914355 -1.054015 12 1 0 -0.047038 2.506227 0.069124 13 6 0 -1.456855 -0.991042 -2.442491 14 6 0 -0.071172 1.405934 0.017994 15 6 0 -1.240424 0.727136 0.248853 16 1 0 -2.189775 1.261977 0.398401 17 6 0 -0.072354 -0.517361 -2.136754 18 1 0 0.788240 -1.186800 -2.200886 19 6 0 -0.107111 0.861785 -2.107452 20 1 0 0.729291 1.575775 -2.114095 21 6 0 -1.514099 1.286912 -2.374776 22 8 0 -2.075226 2.360172 -2.509636 23 8 0 -1.964482 -2.079889 -2.648734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100070 0.000000 3 C 1.370344 2.158946 0.000000 4 H 2.159840 2.520220 1.101749 0.000000 5 C 2.501169 3.502613 1.490564 2.190953 0.000000 6 H 2.990803 3.910708 2.125090 2.623433 1.125355 7 H 3.384251 4.296794 2.149716 2.437840 1.123449 8 C 2.925198 4.021855 2.516877 3.483119 1.517460 9 H 3.815124 4.908313 3.418029 4.326572 2.182453 10 O 2.981458 2.955003 3.647507 4.171677 4.583095 11 H 3.580030 4.621678 3.064669 3.912082 2.154138 12 H 3.421354 4.311040 3.871447 4.971105 3.493588 13 C 2.608792 2.671694 2.782343 3.058164 3.814455 14 C 2.414809 3.393754 2.770004 3.869642 2.521909 15 C 1.422894 2.180928 2.408371 3.423435 2.878389 16 H 2.178118 2.490430 3.396190 4.325069 3.970783 17 C 2.575901 3.188276 2.249841 2.775470 2.727846 18 H 3.151768 3.798902 2.325380 2.554059 2.527908 19 C 2.967102 3.701423 3.029186 3.853591 3.147229 20 H 3.767218 4.631514 3.680891 4.554657 3.343843 21 C 3.211034 3.592006 3.803590 4.592538 4.305601 22 O 4.123699 4.428748 4.886063 5.731748 5.306982 23 O 3.195027 2.900115 3.286043 3.163004 4.520088 6 7 8 9 10 6 H 0.000000 7 H 1.809457 0.000000 8 C 2.168619 2.159853 0.000000 9 H 2.338043 2.722423 1.122855 0.000000 10 O 5.503169 5.045856 4.416697 5.474071 0.000000 11 H 3.022898 2.283174 1.130922 1.811728 4.346472 12 H 3.963428 4.306283 2.196114 2.444359 4.181714 13 C 4.776564 4.077327 4.047617 5.167469 1.410472 14 C 3.092331 3.403081 1.496228 2.151130 3.619297 15 C 3.358250 3.871748 2.530666 3.280597 3.032378 16 H 4.369144 4.971118 3.527267 4.163996 3.137987 17 C 3.817492 2.851859 2.813517 3.924672 2.359507 18 H 3.605253 2.226024 2.960417 3.981008 3.380108 19 C 4.185764 3.472829 2.505773 3.515072 2.355910 20 H 4.323350 3.562969 2.314019 3.091698 3.387934 21 C 5.249793 4.801382 3.688921 4.644348 1.410015 22 O 6.177055 5.872387 4.472107 5.275096 2.241218 23 O 5.381837 4.689114 5.044365 6.154628 2.240720 11 12 13 14 15 11 H 0.000000 12 H 2.621127 0.000000 13 C 3.945260 4.530638 0.000000 14 C 2.133281 1.101744 3.703998 0.000000 15 C 3.227498 2.149800 3.200361 1.371574 0.000000 16 H 4.172665 2.499581 3.699181 2.157293 1.099858 17 C 2.527128 3.742809 1.494889 2.888252 2.933305 18 H 2.563851 4.414644 2.266527 3.519132 3.712123 19 C 2.097997 2.728603 2.316685 2.194290 2.618149 20 H 1.586234 2.496972 3.387570 2.283723 3.191158 21 C 3.500760 3.100266 2.279679 2.796705 2.696605 22 O 4.302383 3.284035 3.408449 3.363885 3.312547 23 O 4.998456 5.665315 1.218937 4.779856 4.098738 16 17 18 19 20 16 H 0.000000 17 C 3.751870 0.000000 18 H 4.649880 1.092193 0.000000 19 C 3.282826 1.379895 2.237652 0.000000 20 H 3.864202 2.241510 2.764567 1.099724 0.000000 21 C 2.854413 2.321785 3.383823 1.493925 2.276883 22 O 3.110600 3.525724 4.569002 2.506071 2.938886 23 O 4.528118 2.506744 2.928421 3.520832 4.572322 21 22 23 21 C 0.000000 22 O 1.218580 0.000000 23 O 3.407821 4.443619 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659697 0.707223 1.364433 2 1 0 -0.006193 1.283367 2.036108 3 6 0 -1.406971 1.321344 0.393723 4 1 0 -1.454344 2.419214 0.314416 5 6 0 -2.481112 0.600038 -0.346358 6 1 0 -3.433254 0.698296 0.245414 7 1 0 -2.656599 1.092991 -1.340510 8 6 0 -2.179442 -0.869460 -0.574955 9 1 0 -3.125800 -1.473678 -0.563564 10 8 0 2.042019 0.144974 0.235850 11 1 0 -1.730908 -0.976954 -1.607547 12 1 0 -1.157174 -2.541976 0.415284 13 6 0 1.284577 1.206396 -0.301827 14 6 0 -1.206578 -1.441367 0.407468 15 6 0 -0.618195 -0.714314 1.410670 16 1 0 -0.012322 -1.202414 2.188077 17 6 0 0.145718 0.631633 -1.081146 18 1 0 -0.471466 1.252648 -1.734069 19 6 0 0.277703 -0.741566 -1.049275 20 1 0 -0.234490 -1.500698 -1.658183 21 6 0 1.488742 -1.063161 -0.235781 22 8 0 2.076027 -2.089081 0.060061 23 8 0 1.683713 2.335184 -0.073055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2615634 0.9183406 0.6824582 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.8165721953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000541 0.005316 -0.001025 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.337387450368E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006411601 -0.004903268 0.006622387 2 1 -0.000757920 -0.000617369 0.001085528 3 6 -0.002125759 -0.001889731 0.023921222 4 1 -0.002228398 0.000081369 -0.004344927 5 6 -0.000140695 0.000781524 0.002370732 6 1 -0.000310290 -0.000877822 0.000221665 7 1 0.000359832 -0.000840881 0.001485687 8 6 0.002086895 -0.000915776 0.011184335 9 1 -0.001291487 -0.001509417 0.001199245 10 8 -0.000913107 0.000036599 -0.003126136 11 1 0.018855957 -0.001422823 0.015329111 12 1 -0.001462156 0.000740398 -0.003619650 13 6 0.003026011 0.003041711 -0.002679322 14 6 -0.001775620 -0.000307428 0.028610503 15 6 0.007372496 0.005539790 0.004634103 16 1 -0.000437241 0.000748587 0.000592043 17 6 -0.002926282 0.002228374 -0.027193281 18 1 -0.000343026 0.001259123 -0.003385834 19 6 -0.011955288 -0.001290108 -0.032047796 20 1 -0.010994828 0.003825141 -0.017516349 21 6 0.003203019 -0.003320442 -0.003677058 22 8 -0.001818400 0.001446859 0.000492608 23 8 -0.001835315 -0.001834411 -0.000158817 ------------------------------------------------------------------- Cartesian Forces: Max 0.032047796 RMS 0.008394720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035722107 RMS 0.004740961 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 --- -0.02213 0.00859 0.00894 0.01103 0.01135 Eigenvalues --- 0.01452 0.01707 0.01766 0.02093 0.02617 Eigenvalues --- 0.02758 0.03040 0.03117 0.03233 0.03570 Eigenvalues --- 0.03966 0.04621 0.04843 0.05327 0.06111 Eigenvalues --- 0.06381 0.06646 0.07168 0.07798 0.07991 Eigenvalues --- 0.08622 0.09640 0.09787 0.10144 0.10396 Eigenvalues --- 0.11632 0.12719 0.13187 0.15103 0.15813 Eigenvalues --- 0.15932 0.17858 0.20893 0.24986 0.24990 Eigenvalues --- 0.25264 0.27380 0.28373 0.30017 0.30619 Eigenvalues --- 0.30989 0.31293 0.31427 0.31428 0.31805 Eigenvalues --- 0.32684 0.32685 0.33039 0.33653 0.34050 Eigenvalues --- 0.34051 0.36377 0.36868 0.41477 0.42011 Eigenvalues --- 0.42260 0.96208 0.962321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R6 D42 D80 D84 1 0.41966 0.38911 -0.19892 -0.19798 0.19592 D45 D48 D61 D59 D5 1 -0.17993 -0.17609 0.17545 -0.17300 -0.16888 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00016 0.00252 0.01850 -0.02213 2 R2 0.04190 -0.06195 -0.00038 0.00859 3 R3 -0.03755 0.08453 -0.00017 0.00894 4 R4 0.00306 -0.00109 0.00156 0.01103 5 R5 0.01156 -0.00664 -0.00009 0.01135 6 R6 -0.05546 0.38911 0.00507 0.01452 7 R7 -0.00138 0.00324 0.00391 0.01707 8 R8 -0.00030 -0.00132 0.00076 0.01766 9 R9 -0.00150 0.00390 -0.00202 0.02093 10 R10 -0.00097 -0.00131 -0.00720 0.02617 11 R11 0.00159 0.00129 -0.00076 0.02758 12 R12 0.01944 -0.01254 0.00429 0.03040 13 R13 0.00129 0.00432 -0.00633 0.03117 14 R14 0.00063 0.00467 0.00022 0.03233 15 R15 0.48524 -0.08337 -0.00149 0.03570 16 R16 0.00304 -0.00012 -0.00882 0.03966 17 R17 -0.00185 0.00967 0.00847 0.04621 18 R18 0.00285 -0.00196 -0.00383 0.04843 19 R19 0.04436 -0.06541 -0.00610 0.05327 20 R20 -0.05765 0.41966 0.00318 0.06111 21 R21 -0.00038 0.00247 0.01166 0.06381 22 R22 0.00435 -0.00416 -0.00062 0.06646 23 R23 0.04820 -0.07716 -0.00219 0.07168 24 R24 0.01179 -0.00276 0.00058 0.07798 25 R25 -0.00307 0.00740 0.00033 0.07991 26 R26 0.00247 -0.00171 0.00495 0.08622 27 A1 -0.00832 0.01616 0.02246 0.09640 28 A2 0.02144 -0.02581 0.01314 0.09787 29 A3 -0.01995 0.01321 0.04459 0.10144 30 A4 -0.00913 0.01618 -0.00101 0.10396 31 A5 -0.02629 0.01496 -0.00271 0.11632 32 A6 0.08849 -0.08022 0.00380 0.12719 33 A7 -0.01430 0.01054 -0.00012 0.13187 34 A8 -0.02305 -0.01420 0.00026 0.15103 35 A9 0.09793 -0.04334 -0.00037 0.15813 36 A10 0.00245 -0.01315 -0.00240 0.15932 37 A11 0.00561 0.00651 -0.00280 0.17858 38 A12 -0.01454 0.01641 -0.00652 0.20893 39 A13 0.00520 -0.00357 0.00050 0.24986 40 A14 0.00171 -0.01250 -0.00173 0.24990 41 A15 0.00069 0.00494 0.00089 0.25264 42 A16 0.01822 -0.01280 -0.00028 0.27380 43 A17 -0.01305 0.00688 -0.00144 0.28373 44 A18 -0.01306 0.00610 0.00693 0.30017 45 A19 0.00341 -0.00652 0.00081 0.30619 46 A20 0.00245 -0.00858 0.00541 0.30989 47 A21 0.00225 0.01527 0.00024 0.31293 48 A22 0.00509 -0.00641 -0.00076 0.31427 49 A23 -0.05779 0.06978 -0.00004 0.31428 50 A24 0.00411 -0.00935 0.00066 0.31805 51 A25 -0.00373 0.00487 0.00083 0.32684 52 A26 -0.00078 0.00428 0.00021 0.32685 53 A27 -0.01395 0.00774 -0.00054 0.33039 54 A28 -0.00517 0.00417 0.00549 0.33653 55 A29 0.11511 -0.06622 0.00017 0.34050 56 A30 -0.01933 0.02084 0.00123 0.34051 57 A31 -0.02222 -0.00291 -0.00125 0.36377 58 A32 0.07320 -0.07230 0.00076 0.36868 59 A33 -0.01430 0.01113 -0.00447 0.41477 60 A34 0.01774 -0.02432 0.00459 0.42011 61 A35 -0.01127 0.01708 0.00082 0.42260 62 A36 0.08939 -0.06059 0.00011 0.96208 63 A37 0.10106 -0.10833 0.00327 0.96232 64 A38 -0.02022 -0.00135 0.000001000.00000 65 A39 -0.01280 0.00571 0.000001000.00000 66 A40 -0.00931 0.01342 0.000001000.00000 67 A41 -0.02505 0.02843 0.000001000.00000 68 A42 -0.00194 -0.02265 0.000001000.00000 69 A43 0.06658 -0.09337 0.000001000.00000 70 A44 0.08696 -0.04906 0.000001000.00000 71 A45 -0.02486 0.02285 0.000001000.00000 72 A46 -0.00455 0.01232 0.000001000.00000 73 A47 -0.00458 0.00285 0.000001000.00000 74 A48 -0.00308 0.02029 0.000001000.00000 75 A49 0.00222 -0.00789 0.000001000.00000 76 A50 -0.00265 0.00411 0.000001000.00000 77 A51 -0.00007 0.00379 0.000001000.00000 78 D1 -0.05471 0.03044 0.000001000.00000 79 D2 0.14386 -0.13586 0.000001000.00000 80 D3 -0.02790 -0.03415 0.000001000.00000 81 D4 0.01074 -0.00258 0.000001000.00000 82 D5 0.20931 -0.16888 0.000001000.00000 83 D6 0.03755 -0.06718 0.000001000.00000 84 D7 0.05200 -0.01628 0.000001000.00000 85 D8 -0.01878 0.01980 0.000001000.00000 86 D9 -0.01385 0.01878 0.000001000.00000 87 D10 -0.08463 0.05486 0.000001000.00000 88 D11 -0.18857 0.11468 0.000001000.00000 89 D12 -0.17798 0.10653 0.000001000.00000 90 D13 -0.18311 0.12927 0.000001000.00000 91 D14 -0.00365 -0.04193 0.000001000.00000 92 D15 0.00694 -0.05008 0.000001000.00000 93 D16 0.00181 -0.02735 0.000001000.00000 94 D17 -0.02348 -0.00673 0.000001000.00000 95 D18 -0.01289 -0.01488 0.000001000.00000 96 D19 -0.01802 0.00785 0.000001000.00000 97 D20 -0.04670 0.02840 0.000001000.00000 98 D21 -0.01604 0.00946 0.000001000.00000 99 D22 -0.02266 0.01669 0.000001000.00000 100 D23 -0.03064 0.01762 0.000001000.00000 101 D24 0.00002 -0.00132 0.000001000.00000 102 D25 -0.00661 0.00591 0.000001000.00000 103 D26 -0.01584 0.01129 0.000001000.00000 104 D27 0.01482 -0.00765 0.000001000.00000 105 D28 0.00819 -0.00042 0.000001000.00000 106 D29 -0.02571 0.03662 0.000001000.00000 107 D30 -0.01917 0.02572 0.000001000.00000 108 D31 -0.03338 0.05337 0.000001000.00000 109 D32 -0.02037 0.05144 0.000001000.00000 110 D33 -0.01383 0.04053 0.000001000.00000 111 D34 -0.02805 0.06819 0.000001000.00000 112 D35 -0.02795 0.05990 0.000001000.00000 113 D36 -0.02141 0.04900 0.000001000.00000 114 D37 -0.03562 0.07665 0.000001000.00000 115 D38 -0.08433 0.04224 0.000001000.00000 116 D39 -0.06796 0.02728 0.000001000.00000 117 D40 -0.06215 0.02169 0.000001000.00000 118 D41 0.03186 -0.03342 0.000001000.00000 119 D42 0.22559 -0.19892 0.000001000.00000 120 D43 0.05816 -0.06581 0.000001000.00000 121 D44 0.01558 -0.01443 0.000001000.00000 122 D45 0.20931 -0.17993 0.000001000.00000 123 D46 0.04189 -0.04682 0.000001000.00000 124 D47 0.00898 -0.01058 0.000001000.00000 125 D48 0.20271 -0.17609 0.000001000.00000 126 D49 0.03529 -0.04297 0.000001000.00000 127 D50 0.03552 -0.03046 0.000001000.00000 128 D51 0.04961 -0.02356 0.000001000.00000 129 D52 -0.03032 0.02748 0.000001000.00000 130 D53 -0.04649 0.02813 0.000001000.00000 131 D54 0.15003 -0.13992 0.000001000.00000 132 D55 -0.01749 0.00018 0.000001000.00000 133 D56 0.15629 -0.16428 0.000001000.00000 134 D57 -0.02686 0.02114 0.000001000.00000 135 D58 -0.03523 -0.00855 0.000001000.00000 136 D59 0.13855 -0.17300 0.000001000.00000 137 D60 -0.04460 0.01241 0.000001000.00000 138 D61 -0.21535 0.17545 0.000001000.00000 139 D62 -0.14497 0.14154 0.000001000.00000 140 D63 -0.01178 0.00262 0.000001000.00000 141 D64 0.05860 -0.03129 0.000001000.00000 142 D65 -0.02716 0.04684 0.000001000.00000 143 D66 0.04322 0.01293 0.000001000.00000 144 D67 -0.02256 -0.00109 0.000001000.00000 145 D68 -0.01142 -0.00421 0.000001000.00000 146 D69 0.00186 -0.00999 0.000001000.00000 147 D70 -0.00474 -0.01171 0.000001000.00000 148 D71 0.00641 -0.01484 0.000001000.00000 149 D72 0.01969 -0.02062 0.000001000.00000 150 D73 -0.00264 -0.01754 0.000001000.00000 151 D74 0.00851 -0.02066 0.000001000.00000 152 D75 0.02179 -0.02645 0.000001000.00000 153 D76 0.01230 0.00053 0.000001000.00000 154 D77 0.09148 -0.13442 0.000001000.00000 155 D78 -0.08173 0.05935 0.000001000.00000 156 D79 0.10206 -0.06302 0.000001000.00000 157 D80 0.18124 -0.19798 0.000001000.00000 158 D81 0.00803 -0.00420 0.000001000.00000 159 D82 -0.09752 0.13711 0.000001000.00000 160 D83 -0.01834 0.00215 0.000001000.00000 161 D84 -0.19154 0.19592 0.000001000.00000 162 D85 -0.14737 0.10822 0.000001000.00000 163 D86 0.04820 -0.11152 0.000001000.00000 164 D87 -0.01642 0.02606 0.000001000.00000 165 D88 0.00394 0.02530 0.000001000.00000 166 D89 0.01328 -0.01395 0.000001000.00000 167 D90 0.03364 -0.01471 0.000001000.00000 168 D91 -0.14837 0.16636 0.000001000.00000 169 D92 -0.12801 0.16560 0.000001000.00000 RFO step: Lambda0=1.049101125D-02 Lambda=-2.90811474D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.04870748 RMS(Int)= 0.00303485 Iteration 2 RMS(Cart)= 0.00316391 RMS(Int)= 0.00080437 Iteration 3 RMS(Cart)= 0.00000553 RMS(Int)= 0.00080435 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07883 0.00092 0.00000 0.00051 0.00051 2.07934 R2 2.58957 -0.00543 0.00000 0.01764 0.01791 2.60748 R3 2.68888 0.00229 0.00000 -0.03541 -0.03477 2.65411 R4 2.08200 0.00027 0.00000 0.00079 0.00079 2.08280 R5 2.81676 0.00266 0.00000 0.00933 0.00938 2.82614 R6 4.25158 0.03296 0.00000 -0.00628 -0.00695 4.24463 R7 2.12661 0.00030 0.00000 -0.00062 -0.00062 2.12599 R8 2.12301 -0.00017 0.00000 0.00024 0.00024 2.12325 R9 2.86758 0.00009 0.00000 0.00090 0.00143 2.86901 R10 2.12189 -0.00071 0.00000 -0.00049 -0.00049 2.12140 R11 2.13713 0.00635 0.00000 0.00874 0.00891 2.14604 R12 2.82746 0.00051 0.00000 0.01093 0.01080 2.83826 R13 2.66541 -0.00061 0.00000 -0.00197 -0.00237 2.66303 R14 2.66454 -0.00051 0.00000 -0.00189 -0.00227 2.66227 R15 2.99755 0.02610 0.00000 0.23992 0.24038 3.23793 R16 2.08200 0.00054 0.00000 0.00079 0.00079 2.08278 R17 2.82493 0.00013 0.00000 -0.00320 -0.00310 2.82183 R18 2.30346 0.00243 0.00000 0.00234 0.00234 2.30579 R19 2.59190 -0.00694 0.00000 0.01672 0.01709 2.60898 R20 4.14661 0.03572 0.00000 -0.01037 -0.01024 4.13637 R21 2.07843 0.00082 0.00000 0.00033 0.00033 2.07876 R22 2.06395 -0.00084 0.00000 0.00043 0.00043 2.06438 R23 2.60762 0.00212 0.00000 0.03567 0.03500 2.64262 R24 2.07818 0.00302 0.00000 0.00425 0.00369 2.08187 R25 2.82311 -0.00014 0.00000 -0.00297 -0.00279 2.82032 R26 2.30278 0.00206 0.00000 0.00198 0.00198 2.30476 A1 2.11970 -0.00018 0.00000 -0.00667 -0.00641 2.11329 A2 2.07838 -0.00014 0.00000 0.00936 0.00968 2.08806 A3 2.07904 0.00028 0.00000 -0.00694 -0.00831 2.07074 A4 2.11883 -0.00005 0.00000 -0.01177 -0.01226 2.10657 A5 2.12683 -0.00154 0.00000 -0.02134 -0.02599 2.10084 A6 1.52142 0.00298 0.00000 0.06208 0.06334 1.58476 A7 1.99927 0.00080 0.00000 0.00422 0.00365 2.00292 A8 1.86290 -0.00484 0.00000 -0.02158 -0.02221 1.84069 A9 1.59429 0.00415 0.00000 0.05258 0.05362 1.64792 A10 1.88217 -0.00090 0.00000 -0.00258 -0.00213 1.88004 A11 1.91729 0.00054 0.00000 0.00196 0.00198 1.91927 A12 1.98248 -0.00043 0.00000 -0.00779 -0.00853 1.97396 A13 1.87011 -0.00056 0.00000 -0.00416 -0.00429 1.86581 A14 1.90919 0.00106 0.00000 0.01283 0.01247 1.92166 A15 1.89934 0.00027 0.00000 -0.00005 0.00073 1.90007 A16 1.93053 0.00131 0.00000 0.01739 0.01734 1.94787 A17 1.88435 -0.00072 0.00000 -0.01278 -0.01148 1.87287 A18 1.98286 -0.00101 0.00000 -0.00983 -0.01119 1.97167 A19 1.86751 0.00031 0.00000 0.00198 0.00169 1.86920 A20 1.91311 -0.00074 0.00000 0.00752 0.00805 1.92115 A21 1.88105 0.00091 0.00000 -0.00464 -0.00497 1.87608 A22 1.88237 -0.00071 0.00000 0.00131 0.00095 1.88332 A23 2.02048 0.00271 0.00000 -0.02084 -0.02114 1.99934 A24 1.89495 0.00109 0.00000 0.00546 0.00564 1.90060 A25 2.03699 -0.00152 0.00000 -0.00552 -0.00560 2.03139 A26 2.35090 0.00042 0.00000 0.00003 -0.00006 2.35083 A27 1.99946 -0.00066 0.00000 -0.00208 -0.00282 1.99664 A28 2.16104 0.00046 0.00000 -0.00418 -0.00874 2.15230 A29 1.45254 0.00351 0.00000 0.06227 0.06281 1.51535 A30 2.10031 -0.00029 0.00000 -0.01564 -0.01594 2.08437 A31 1.86813 -0.00325 0.00000 -0.01669 -0.01695 1.85118 A32 1.59714 0.00184 0.00000 0.04869 0.04930 1.64644 A33 2.08668 0.00044 0.00000 -0.00404 -0.00517 2.08151 A34 2.07419 0.00007 0.00000 0.00957 0.00987 2.08405 A35 2.11537 -0.00052 0.00000 -0.00899 -0.00858 2.10679 A36 1.63699 0.00607 0.00000 0.05271 0.05310 1.69009 A37 1.39753 0.00051 0.00000 0.05689 0.05771 1.45524 A38 1.93472 -0.00449 0.00000 -0.01824 -0.01905 1.91567 A39 2.12179 -0.00030 0.00000 -0.00651 -0.01041 2.11139 A40 1.87309 -0.00072 0.00000 -0.00661 -0.00659 1.86650 A41 2.25711 0.00057 0.00000 -0.01212 -0.01333 2.24379 A42 1.84212 -0.00198 0.00000 -0.00103 -0.00123 1.84089 A43 1.40239 -0.00210 0.00000 0.03077 0.03103 1.43343 A44 1.68926 0.00589 0.00000 0.05134 0.05140 1.74065 A45 2.25184 -0.00064 0.00000 -0.01539 -0.01673 2.23511 A46 1.88004 -0.00082 0.00000 -0.00636 -0.00660 1.87344 A47 2.12994 0.00124 0.00000 0.00400 0.00182 2.13176 A48 1.76581 0.00320 0.00000 0.00157 0.00047 1.76627 A49 1.89208 0.00123 0.00000 0.00523 0.00554 1.89762 A50 2.03873 -0.00155 0.00000 -0.00527 -0.00542 2.03331 A51 2.35198 0.00033 0.00000 -0.00001 -0.00016 2.35181 D1 -0.10393 0.00074 0.00000 -0.02327 -0.02285 -0.12678 D2 -2.93584 0.00371 0.00000 0.09001 0.08916 -2.84668 D3 1.77956 -0.00312 0.00000 -0.01162 -0.01150 1.76806 D4 -3.12630 0.00117 0.00000 0.01765 0.01807 -3.10823 D5 0.32497 0.00414 0.00000 0.13094 0.13007 0.45504 D6 -1.24281 -0.00268 0.00000 0.02930 0.02942 -1.21340 D7 -2.90649 -0.00026 0.00000 0.02242 0.02229 -2.88420 D8 0.11025 -0.00046 0.00000 -0.00919 -0.00932 0.10093 D9 0.11874 -0.00069 0.00000 -0.01860 -0.01911 0.09963 D10 3.13548 -0.00089 0.00000 -0.05022 -0.05072 3.08476 D11 1.52912 -0.00299 0.00000 -0.09895 -0.09836 1.43075 D12 -2.72151 -0.00388 0.00000 -0.10430 -0.10361 -2.82512 D13 -0.58978 -0.00343 0.00000 -0.10837 -0.10715 -0.69693 D14 -1.32246 -0.00011 0.00000 0.00943 0.00961 -1.31284 D15 0.71010 -0.00099 0.00000 0.00408 0.00437 0.71447 D16 2.84183 -0.00054 0.00000 0.00001 0.00082 2.84266 D17 3.05637 0.00310 0.00000 0.00686 0.00673 3.06310 D18 -1.19425 0.00222 0.00000 0.00151 0.00148 -1.19277 D19 0.93748 0.00267 0.00000 -0.00256 -0.00206 0.93541 D20 -0.91317 -0.00228 0.00000 -0.03244 -0.03110 -0.94427 D21 -3.03206 -0.00096 0.00000 -0.01550 -0.01574 -3.04780 D22 1.00936 -0.00140 0.00000 -0.02082 -0.02000 0.98936 D23 1.21606 -0.00199 0.00000 -0.02753 -0.02669 1.18937 D24 -0.90282 -0.00067 0.00000 -0.01058 -0.01133 -0.91416 D25 3.13859 -0.00111 0.00000 -0.01590 -0.01559 3.12300 D26 -3.03956 -0.00055 0.00000 -0.00860 -0.00861 -3.04816 D27 1.12474 0.00077 0.00000 0.00835 0.00675 1.13149 D28 -1.11703 0.00033 0.00000 0.00303 0.00249 -1.11454 D29 2.57091 -0.00103 0.00000 -0.00559 -0.00578 2.56512 D30 -1.67434 -0.00034 0.00000 -0.00107 -0.00099 -1.67533 D31 0.41083 -0.00032 0.00000 -0.02173 -0.02154 0.38928 D32 0.46718 -0.00035 0.00000 -0.00628 -0.00623 0.46095 D33 2.50512 0.00033 0.00000 -0.00175 -0.00143 2.50369 D34 -1.69290 0.00036 0.00000 -0.02241 -0.02199 -1.71489 D35 -1.57063 -0.00043 0.00000 -0.00844 -0.00852 -1.57915 D36 0.46730 0.00025 0.00000 -0.00391 -0.00372 0.46358 D37 2.55247 0.00028 0.00000 -0.02458 -0.02428 2.52820 D38 2.02781 -0.00404 0.00000 -0.04090 -0.04079 1.98702 D39 -2.17695 -0.00271 0.00000 -0.02613 -0.02559 -2.20254 D40 -0.12068 -0.00294 0.00000 -0.01868 -0.01786 -0.13854 D41 2.89791 0.00120 0.00000 0.02131 0.02053 2.91844 D42 -0.01789 0.00371 0.00000 0.13224 0.13177 0.11388 D43 -1.54100 -0.00082 0.00000 0.03043 0.02997 -1.51103 D44 0.72839 0.00079 0.00000 -0.00015 -0.00026 0.72813 D45 -2.18741 0.00330 0.00000 0.11077 0.11098 -2.07643 D46 2.57266 -0.00124 0.00000 0.00896 0.00918 2.58184 D47 -1.29823 0.00030 0.00000 -0.00394 -0.00377 -1.30200 D48 2.06916 0.00281 0.00000 0.10699 0.10746 2.17662 D49 0.54604 -0.00172 0.00000 0.00518 0.00566 0.55171 D50 0.06470 -0.00106 0.00000 0.01399 0.01390 0.07860 D51 -3.05278 -0.00062 0.00000 0.01490 0.01463 -3.03814 D52 -0.05651 0.00073 0.00000 -0.01285 -0.01280 -0.06931 D53 3.05906 0.00067 0.00000 -0.01420 -0.01423 3.04482 D54 -1.00897 0.00135 0.00000 0.06450 0.06471 -0.94426 D55 1.92757 -0.00171 0.00000 -0.01097 -0.01144 1.91613 D56 -2.94759 0.00262 0.00000 0.08830 0.08780 -2.85979 D57 -0.04857 0.00101 0.00000 -0.00953 -0.00940 -0.05797 D58 -1.24433 -0.00230 0.00000 -0.01219 -0.01245 -1.25678 D59 0.16369 0.00203 0.00000 0.08708 0.08679 0.25048 D60 3.06271 0.00041 0.00000 -0.01075 -0.01041 3.05230 D61 -0.26883 -0.00361 0.00000 -0.12038 -0.12012 -0.38895 D62 3.00064 -0.00345 0.00000 -0.08937 -0.08945 2.91119 D63 3.11095 -0.00093 0.00000 -0.00513 -0.00525 3.10569 D64 0.09723 -0.00077 0.00000 0.02588 0.02542 0.12265 D65 1.17724 0.00182 0.00000 -0.01238 -0.01208 1.16516 D66 -1.83648 0.00198 0.00000 0.01862 0.01859 -1.81789 D67 1.10917 0.00005 0.00000 -0.00866 -0.00807 1.10110 D68 -1.12477 0.00118 0.00000 0.00055 0.00214 -1.12263 D69 3.03885 0.00074 0.00000 0.00189 0.00266 3.04151 D70 3.09299 0.00034 0.00000 0.00668 0.00636 3.09935 D71 0.85905 0.00147 0.00000 0.01588 0.01656 0.87561 D72 -1.26051 0.00102 0.00000 0.01722 0.01708 -1.24343 D73 -1.05305 -0.00001 0.00000 0.00466 0.00399 -1.04907 D74 2.99619 0.00112 0.00000 0.01386 0.01419 3.01039 D75 0.87663 0.00067 0.00000 0.01520 0.01471 0.89134 D76 0.03852 0.00007 0.00000 0.00586 0.00577 0.04429 D77 1.61083 -0.00448 0.00000 0.04126 0.04059 1.65142 D78 -1.75169 -0.00539 0.00000 -0.04838 -0.04842 -1.80011 D79 1.80346 0.00490 0.00000 0.05582 0.05567 1.85913 D80 -2.90742 0.00036 0.00000 0.09121 0.09049 -2.81692 D81 0.01325 -0.00056 0.00000 0.00157 0.00149 0.01474 D82 -1.60587 0.00293 0.00000 -0.05101 -0.05068 -1.65655 D83 -0.03356 -0.00161 0.00000 -0.01562 -0.01586 -0.04942 D84 2.88710 -0.00253 0.00000 -0.10526 -0.10487 2.78224 D85 -0.78330 -0.00385 0.00000 -0.07460 -0.07414 -0.85744 D86 2.60709 -0.00255 0.00000 0.02795 0.02805 2.63514 D87 -1.87176 0.00002 0.00000 -0.00999 -0.00992 -1.88168 D88 1.30254 0.00013 0.00000 -0.00821 -0.00802 1.29452 D89 0.02620 -0.00008 0.00000 0.00681 0.00681 0.03301 D90 -3.08268 0.00004 0.00000 0.00859 0.00871 -3.07397 D91 2.96559 -0.00118 0.00000 -0.07809 -0.07853 2.88706 D92 -0.14329 -0.00107 0.00000 -0.07630 -0.07663 -0.21992 Item Value Threshold Converged? Maximum Force 0.035722 0.000450 NO RMS Force 0.004741 0.000300 NO Maximum Displacement 0.253233 0.001800 NO RMS Displacement 0.049440 0.001200 NO Predicted change in Energy=-9.547156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246081 -0.680093 0.227043 2 1 0 -2.211387 -1.208094 0.239289 3 6 0 -0.073782 -1.345597 -0.067451 4 1 0 -0.062184 -2.441940 -0.180035 5 6 0 1.248152 -0.737406 0.277795 6 1 0 1.450784 -0.952157 1.363383 7 1 0 2.065066 -1.234995 -0.311675 8 6 0 1.300320 0.758399 0.023179 9 1 0 1.959746 1.281384 0.766059 10 8 0 -2.323678 0.125279 -2.607893 11 1 0 1.765568 0.910661 -1.001532 12 1 0 -0.045288 2.498297 0.040956 13 6 0 -1.472477 -0.994021 -2.515600 14 6 0 -0.058952 1.396938 0.001204 15 6 0 -1.219586 0.721016 0.320824 16 1 0 -2.156673 1.268080 0.501536 17 6 0 -0.098856 -0.528924 -2.159736 18 1 0 0.767138 -1.182009 -2.289808 19 6 0 -0.138900 0.868390 -2.121391 20 1 0 0.705763 1.573760 -2.173279 21 6 0 -1.538907 1.281947 -2.431801 22 8 0 -2.103943 2.351676 -2.586422 23 8 0 -1.975353 -2.079180 -2.757198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100341 0.000000 3 C 1.379821 2.163874 0.000000 4 H 2.161349 2.513420 1.102169 0.000000 5 C 2.495407 3.491624 1.495527 2.198187 0.000000 6 H 2.939110 3.839347 2.127530 2.625008 1.125024 7 H 3.400269 4.311883 2.155586 2.449335 1.123574 8 C 2.931719 4.030618 2.514592 3.484233 1.518217 9 H 3.796742 4.886035 3.425055 4.341248 2.195514 10 O 3.137945 3.145940 3.698561 4.195171 4.672194 11 H 3.620763 4.673856 3.057192 3.905825 2.149540 12 H 3.402747 4.297517 3.845528 4.945206 3.492686 13 C 2.769818 2.860284 2.841371 3.088731 3.907778 14 C 2.402984 3.387603 2.743435 3.843155 2.518025 15 C 1.404494 2.170664 2.394685 3.405104 2.866807 16 H 2.167925 2.490623 3.390205 4.314588 3.957887 17 C 2.652487 3.267931 2.246161 2.753214 2.792750 18 H 3.261826 3.907508 2.381760 2.593519 2.649836 19 C 3.023043 3.765607 3.020704 3.838363 3.202903 20 H 3.827674 4.697761 3.683049 4.548473 3.412248 21 C 3.317348 3.713120 3.826321 4.595487 4.380342 22 O 4.224113 4.546223 4.912901 5.739183 5.383559 23 O 3.375645 3.129447 3.374738 3.230105 4.626286 6 7 8 9 10 6 H 0.000000 7 H 1.806422 0.000000 8 C 2.178253 2.161153 0.000000 9 H 2.367391 2.739483 1.122598 0.000000 10 O 5.583768 5.136540 4.522913 5.573855 0.000000 11 H 3.026880 2.273641 1.135638 1.816458 4.463088 12 H 3.986562 4.302954 2.199596 2.454957 4.223586 13 C 4.857336 4.174873 4.147864 5.265635 1.409217 14 C 3.106941 3.396531 1.501944 2.161828 3.681506 15 C 3.319234 3.874917 2.537699 3.258895 3.186112 16 H 4.322728 4.974915 3.526953 4.124931 3.316992 17 C 3.872063 2.931966 2.894825 4.009405 2.361919 18 H 3.723709 2.366524 3.065840 4.102309 3.370952 19 C 4.240888 3.543553 2.585079 3.593361 2.358422 20 H 4.409455 3.633508 2.417176 3.208998 3.385926 21 C 5.322866 4.880426 3.789755 4.739924 1.408814 22 O 6.257185 5.951413 4.575758 5.375707 2.237317 23 O 5.476110 4.797731 5.149018 6.260330 2.236797 11 12 13 14 15 11 H 0.000000 12 H 2.624228 0.000000 13 C 4.050328 4.557316 0.000000 14 C 2.137948 1.102160 3.748205 0.000000 15 C 3.270434 2.148494 3.324246 1.380615 0.000000 16 H 4.215559 2.486667 3.832536 2.160409 1.100030 17 C 2.624866 3.742991 1.493248 2.894857 2.995257 18 H 2.652506 4.431383 2.258804 3.547130 3.792622 19 C 2.209721 2.709447 2.324307 2.188873 2.674699 20 H 1.713440 2.514296 3.384584 2.311803 3.264152 21 C 3.619818 3.134475 2.278479 2.850088 2.827288 22 O 4.422841 3.341059 3.405503 3.433558 3.448655 23 O 5.100589 5.701589 1.220174 4.833712 4.229244 16 17 18 19 20 16 H 0.000000 17 C 3.813948 0.000000 18 H 4.726860 1.092421 0.000000 19 C 3.333302 1.398414 2.247978 0.000000 20 H 3.929582 2.251416 2.758914 1.101677 0.000000 21 C 2.997715 2.329597 3.377734 1.492449 2.278273 22 O 3.272987 3.535575 4.562676 2.505551 2.944535 23 O 4.675080 2.506291 2.923119 3.530578 4.568732 21 22 23 21 C 0.000000 22 O 1.219628 0.000000 23 O 3.404930 4.436010 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772087 0.685216 1.409075 2 1 0 -0.165435 1.246115 2.135792 3 6 0 -1.401005 1.325685 0.361140 4 1 0 -1.407626 2.425950 0.296706 5 6 0 -2.504970 0.647864 -0.386135 6 1 0 -3.452017 0.781889 0.206164 7 1 0 -2.664780 1.153641 -1.376624 8 6 0 -2.243569 -0.828438 -0.625272 9 1 0 -3.195273 -1.423732 -0.614724 10 8 0 2.091085 0.111396 0.260300 11 1 0 -1.798596 -0.928628 -1.665289 12 1 0 -1.215339 -2.515310 0.341904 13 6 0 1.363565 1.190164 -0.280870 14 6 0 -1.258452 -1.413999 0.345552 15 6 0 -0.755014 -0.719059 1.427082 16 1 0 -0.211176 -1.242404 2.227343 17 6 0 0.206201 0.652421 -1.056197 18 1 0 -0.334288 1.280684 -1.767914 19 6 0 0.308652 -0.741928 -1.026917 20 1 0 -0.174080 -1.472618 -1.695314 21 6 0 1.515651 -1.082359 -0.217805 22 8 0 2.091006 -2.117978 0.071938 23 8 0 1.801006 2.306708 -0.055484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587813 0.8739768 0.6605534 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2085465504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.004359 0.011577 0.009455 Ang= -1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.422093352740E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006953258 -0.014390728 -0.002275187 2 1 -0.000438227 -0.000709475 0.001108999 3 6 -0.000977745 -0.000163076 0.022186496 4 1 -0.001483716 0.000881112 -0.005700226 5 6 -0.001704880 -0.000107543 -0.002619176 6 1 -0.000595210 0.000052492 0.000092559 7 1 -0.000329041 -0.000615252 0.000942524 8 6 -0.004405817 -0.000304553 -0.002080385 9 1 -0.002455917 -0.002448128 0.000975469 10 8 -0.000334414 0.000175766 -0.002795946 11 1 0.011473915 0.000199505 0.013715610 12 1 -0.001086316 0.000590430 -0.005354982 13 6 0.002601129 0.000508256 0.000721628 14 6 0.002095019 -0.000936516 0.026490562 15 6 0.008051975 0.014899380 -0.000166014 16 1 -0.000509753 0.000962748 0.000540005 17 6 -0.003322741 0.011970505 -0.017560948 18 1 -0.000275243 0.001696142 0.000654702 19 6 -0.005479752 -0.011122049 -0.018763094 20 1 -0.009944083 -0.000124711 -0.010783598 21 6 0.003225923 -0.001259342 -0.001135044 22 8 -0.000626563 0.000248488 0.000991577 23 8 -0.000431802 -0.000003451 0.000814469 ------------------------------------------------------------------- Cartesian Forces: Max 0.026490562 RMS 0.007022807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020168424 RMS 0.002919104 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02004 0.00843 0.00886 0.01028 0.01142 Eigenvalues --- 0.01317 0.01626 0.01774 0.02095 0.02683 Eigenvalues --- 0.02933 0.03119 0.03255 0.03590 0.03626 Eigenvalues --- 0.04140 0.04508 0.04843 0.05293 0.06150 Eigenvalues --- 0.06301 0.06689 0.07047 0.07742 0.07817 Eigenvalues --- 0.08444 0.08834 0.09578 0.09733 0.10293 Eigenvalues --- 0.11287 0.12167 0.13450 0.14774 0.15709 Eigenvalues --- 0.15856 0.17860 0.20818 0.24985 0.24989 Eigenvalues --- 0.25349 0.27427 0.28622 0.30269 0.30615 Eigenvalues --- 0.31178 0.31293 0.31428 0.31433 0.31855 Eigenvalues --- 0.32684 0.32685 0.33037 0.34047 0.34051 Eigenvalues --- 0.34126 0.36380 0.36772 0.41604 0.42134 Eigenvalues --- 0.42266 0.96208 0.962351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R6 D80 D84 D42 1 0.46285 0.42559 -0.18876 0.18668 -0.17585 D59 D92 D45 D91 D56 1 -0.17058 0.16483 -0.16397 0.16327 -0.15966 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00039 0.00295 0.01818 -0.02004 2 R2 0.04270 -0.06674 0.00301 0.00843 3 R3 -0.04154 0.09127 -0.00130 0.00886 4 R4 0.00344 -0.00153 0.00442 0.01028 5 R5 0.01341 -0.00991 0.00003 0.01142 6 R6 -0.09000 0.42559 -0.00624 0.01317 7 R7 -0.00155 0.00320 -0.00308 0.01626 8 R8 -0.00042 -0.00167 0.00036 0.01774 9 R9 0.00112 0.00415 -0.00238 0.02095 10 R10 -0.00105 -0.00283 -0.00496 0.02683 11 R11 0.00169 -0.00137 0.00175 0.02933 12 R12 0.02041 -0.01517 -0.00198 0.03119 13 R13 -0.00042 0.00509 0.00456 0.03255 14 R14 -0.00090 0.00545 -0.00358 0.03590 15 R15 0.46007 0.00093 0.00133 0.03626 16 R16 0.00343 -0.00003 0.00785 0.04140 17 R17 -0.00120 0.00759 0.00498 0.04508 18 R18 0.00272 -0.00221 -0.00387 0.04843 19 R19 0.04478 -0.06992 -0.00477 0.05293 20 R20 -0.08679 0.46285 0.00781 0.06150 21 R21 -0.00058 0.00313 0.00433 0.06301 22 R22 0.00507 -0.00515 -0.00001 0.06689 23 R23 0.05356 -0.08573 -0.00065 0.07047 24 R24 0.01102 -0.00639 -0.00300 0.07742 25 R25 -0.00189 0.00532 -0.00146 0.07817 26 R26 0.00237 -0.00182 -0.01207 0.08444 27 A1 -0.00882 0.01371 0.01802 0.08834 28 A2 0.02205 -0.02792 -0.00458 0.09578 29 A3 -0.02073 0.01541 -0.00060 0.09733 30 A4 -0.01590 0.01758 0.00215 0.10293 31 A5 -0.04349 0.01001 0.00131 0.11287 32 A6 0.09445 -0.06673 0.00205 0.12167 33 A7 -0.00985 0.02227 -0.00030 0.13450 34 A8 -0.02140 -0.02735 0.00008 0.14774 35 A9 0.09440 -0.02867 0.00005 0.15709 36 A10 0.00196 -0.01907 -0.00103 0.15856 37 A11 0.00433 0.00936 -0.00173 0.17860 38 A12 -0.01559 0.01838 -0.00225 0.20818 39 A13 0.00217 -0.00641 0.00031 0.24985 40 A14 0.00562 -0.01215 0.00062 0.24989 41 A15 0.00249 0.00828 -0.00168 0.25349 42 A16 0.01739 -0.01058 0.00120 0.27427 43 A17 -0.01110 0.00347 -0.00240 0.28622 44 A18 -0.01472 0.00971 0.00106 0.30269 45 A19 0.00336 -0.00772 -0.00020 0.30615 46 A20 0.00381 -0.00665 -0.00139 0.31178 47 A21 0.00115 0.01206 0.00002 0.31293 48 A22 0.00482 -0.00713 0.00026 0.31428 49 A23 -0.06062 0.06748 -0.00131 0.31433 50 A24 0.00579 -0.01098 -0.00352 0.31855 51 A25 -0.00469 0.00533 0.00016 0.32684 52 A26 -0.00136 0.00539 -0.00034 0.32685 53 A27 -0.01135 0.01537 -0.00116 0.33037 54 A28 -0.02439 0.00701 0.00049 0.34047 55 A29 0.11321 -0.05373 0.00041 0.34051 56 A30 -0.02255 0.02164 -0.00280 0.34126 57 A31 -0.01908 -0.01010 -0.00300 0.36380 58 A32 0.07522 -0.06542 0.00022 0.36772 59 A33 -0.01522 0.01553 -0.00904 0.41604 60 A34 0.01924 -0.02671 0.00976 0.42134 61 A35 -0.01121 0.01317 0.00270 0.42266 62 A36 0.08915 -0.05905 0.00028 0.96208 63 A37 0.10554 -0.10554 0.00036 0.96235 64 A38 -0.02137 0.00031 0.000001000.00000 65 A39 -0.02351 0.01493 0.000001000.00000 66 A40 -0.01011 0.01544 0.000001000.00000 67 A41 -0.03303 0.03333 0.000001000.00000 68 A42 0.00030 -0.02204 0.000001000.00000 69 A43 0.07234 -0.09731 0.000001000.00000 70 A44 0.08435 -0.04241 0.000001000.00000 71 A45 -0.03123 0.02604 0.000001000.00000 72 A46 -0.00706 0.01399 0.000001000.00000 73 A47 -0.01169 0.01289 0.000001000.00000 74 A48 -0.00729 0.01941 0.000001000.00000 75 A49 0.00455 -0.00922 0.000001000.00000 76 A50 -0.00398 0.00444 0.000001000.00000 77 A51 -0.00095 0.00474 0.000001000.00000 78 D1 -0.03925 0.02073 0.000001000.00000 79 D2 0.15389 -0.12191 0.000001000.00000 80 D3 -0.00836 -0.04996 0.000001000.00000 81 D4 0.01242 0.01472 0.000001000.00000 82 D5 0.20556 -0.12791 0.000001000.00000 83 D6 0.04330 -0.05596 0.000001000.00000 84 D7 0.03244 0.00344 0.000001000.00000 85 D8 -0.02016 0.01892 0.000001000.00000 86 D9 -0.02129 0.01320 0.000001000.00000 87 D10 -0.07389 0.02868 0.000001000.00000 88 D11 -0.17014 0.06845 0.000001000.00000 89 D12 -0.16414 0.05511 0.000001000.00000 90 D13 -0.16859 0.08537 0.000001000.00000 91 D14 0.01294 -0.06530 0.000001000.00000 92 D15 0.01894 -0.07864 0.000001000.00000 93 D16 0.01449 -0.04838 0.000001000.00000 94 D17 -0.00920 -0.02509 0.000001000.00000 95 D18 -0.00321 -0.03843 0.000001000.00000 96 D19 -0.00766 -0.00817 0.000001000.00000 97 D20 -0.04326 0.01253 0.000001000.00000 98 D21 -0.02128 0.00114 0.000001000.00000 99 D22 -0.02167 0.00415 0.000001000.00000 100 D23 -0.03240 0.00344 0.000001000.00000 101 D24 -0.01042 -0.00795 0.000001000.00000 102 D25 -0.01081 -0.00495 0.000001000.00000 103 D26 -0.01465 0.01078 0.000001000.00000 104 D27 0.00733 -0.00061 0.000001000.00000 105 D28 0.00694 0.00240 0.000001000.00000 106 D29 -0.03693 0.05548 0.000001000.00000 107 D30 -0.02997 0.04241 0.000001000.00000 108 D31 -0.04433 0.06518 0.000001000.00000 109 D32 -0.03288 0.07611 0.000001000.00000 110 D33 -0.02592 0.06304 0.000001000.00000 111 D34 -0.04028 0.08581 0.000001000.00000 112 D35 -0.04014 0.08593 0.000001000.00000 113 D36 -0.03318 0.07285 0.000001000.00000 114 D37 -0.04755 0.09563 0.000001000.00000 115 D38 -0.08579 0.03846 0.000001000.00000 116 D39 -0.06946 0.02373 0.000001000.00000 117 D40 -0.06265 0.01817 0.000001000.00000 118 D41 0.03481 -0.02771 0.000001000.00000 119 D42 0.22932 -0.17585 0.000001000.00000 120 D43 0.06462 -0.06220 0.000001000.00000 121 D44 0.01992 -0.01584 0.000001000.00000 122 D45 0.21443 -0.16397 0.000001000.00000 123 D46 0.04974 -0.05032 0.000001000.00000 124 D47 0.01325 -0.00991 0.000001000.00000 125 D48 0.20775 -0.15805 0.000001000.00000 126 D49 0.04306 -0.04440 0.000001000.00000 127 D50 0.02450 -0.02518 0.000001000.00000 128 D51 0.03344 -0.01659 0.000001000.00000 129 D52 -0.02072 0.02388 0.000001000.00000 130 D53 -0.03207 0.02271 0.000001000.00000 131 D54 0.15925 -0.14193 0.000001000.00000 132 D55 -0.00993 -0.00242 0.000001000.00000 133 D56 0.16448 -0.15966 0.000001000.00000 134 D57 -0.01836 0.01581 0.000001000.00000 135 D58 -0.02123 -0.01334 0.000001000.00000 136 D59 0.15318 -0.17058 0.000001000.00000 137 D60 -0.02966 0.00489 0.000001000.00000 138 D61 -0.21035 0.14855 0.000001000.00000 139 D62 -0.15984 0.13652 0.000001000.00000 140 D63 -0.00860 -0.00531 0.000001000.00000 141 D64 0.04192 -0.01734 0.000001000.00000 142 D65 -0.02691 0.04168 0.000001000.00000 143 D66 0.02361 0.02965 0.000001000.00000 144 D67 -0.01797 -0.01404 0.000001000.00000 145 D68 -0.00313 -0.01662 0.000001000.00000 146 D69 0.00515 -0.02080 0.000001000.00000 147 D70 0.00181 -0.01436 0.000001000.00000 148 D71 0.01666 -0.01694 0.000001000.00000 149 D72 0.02493 -0.02112 0.000001000.00000 150 D73 0.00160 -0.01926 0.000001000.00000 151 D74 0.01645 -0.02183 0.000001000.00000 152 D75 0.02473 -0.02601 0.000001000.00000 153 D76 0.00871 0.00801 0.000001000.00000 154 D77 0.09391 -0.12865 0.000001000.00000 155 D78 -0.08262 0.05882 0.000001000.00000 156 D79 0.09691 -0.05209 0.000001000.00000 157 D80 0.18211 -0.18876 0.000001000.00000 158 D81 0.00557 -0.00128 0.000001000.00000 159 D82 -0.10136 0.13587 0.000001000.00000 160 D83 -0.01616 -0.00079 0.000001000.00000 161 D84 -0.19270 0.18668 0.000001000.00000 162 D85 -0.14961 0.10074 0.000001000.00000 163 D86 0.05034 -0.11223 0.000001000.00000 164 D87 -0.02254 0.02305 0.000001000.00000 165 D88 -0.00820 0.02462 0.000001000.00000 166 D89 0.00886 -0.01349 0.000001000.00000 167 D90 0.02321 -0.01193 0.000001000.00000 168 D91 -0.15922 0.16327 0.000001000.00000 169 D92 -0.14488 0.16483 0.000001000.00000 RFO step: Lambda0=1.073827098D-02 Lambda=-1.36250713D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.03578065 RMS(Int)= 0.00135623 Iteration 2 RMS(Cart)= 0.00118494 RMS(Int)= 0.00073161 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00073161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07934 0.00074 0.00000 0.00079 0.00079 2.08013 R2 2.60748 -0.00800 0.00000 0.01399 0.01441 2.62190 R3 2.65411 0.01082 0.00000 -0.01165 -0.01086 2.64325 R4 2.08280 -0.00031 0.00000 -0.00113 -0.00113 2.08167 R5 2.82614 -0.00272 0.00000 -0.00877 -0.00859 2.81755 R6 4.24463 0.01676 0.00000 -0.10888 -0.10964 4.13499 R7 2.12599 -0.00003 0.00000 -0.00192 -0.00192 2.12407 R8 2.12325 -0.00046 0.00000 -0.00104 -0.00104 2.12221 R9 2.86901 -0.00095 0.00000 -0.00274 -0.00220 2.86682 R10 2.12140 -0.00194 0.00000 -0.00649 -0.00649 2.11491 R11 2.14604 0.00002 0.00000 -0.00852 -0.00811 2.13794 R12 2.83826 -0.00430 0.00000 -0.01019 -0.01023 2.82803 R13 2.66303 -0.00079 0.00000 -0.00336 -0.00400 2.65903 R14 2.66227 -0.00079 0.00000 -0.00358 -0.00411 2.65816 R15 3.23793 0.01473 0.00000 0.20279 0.20313 3.44107 R16 2.08278 0.00038 0.00000 0.00085 0.00085 2.08363 R17 2.82183 -0.00170 0.00000 -0.01201 -0.01189 2.80994 R18 2.30579 0.00002 0.00000 0.00033 0.00033 2.30612 R19 2.60898 -0.00865 0.00000 0.01236 0.01270 2.62168 R20 4.13637 0.02017 0.00000 -0.09329 -0.09321 4.04316 R21 2.07876 0.00100 0.00000 0.00189 0.00189 2.08065 R22 2.06438 -0.00131 0.00000 -0.00227 -0.00227 2.06210 R23 2.64262 -0.00791 0.00000 0.00898 0.00840 2.65102 R24 2.08187 -0.00193 0.00000 -0.01160 -0.01249 2.06938 R25 2.82032 -0.00183 0.00000 -0.01111 -0.01081 2.80951 R26 2.30476 0.00038 0.00000 0.00081 0.00081 2.30557 A1 2.11329 0.00022 0.00000 -0.00926 -0.00893 2.10436 A2 2.08806 0.00055 0.00000 0.01487 0.01524 2.10330 A3 2.07074 -0.00080 0.00000 -0.01074 -0.01203 2.05871 A4 2.10657 0.00000 0.00000 -0.00904 -0.00845 2.09811 A5 2.10084 -0.00055 0.00000 -0.02482 -0.02800 2.07284 A6 1.58476 0.00065 0.00000 0.05568 0.05686 1.64162 A7 2.00292 0.00077 0.00000 0.00957 0.00994 2.01286 A8 1.84069 -0.00263 0.00000 -0.03913 -0.03984 1.80085 A9 1.64792 0.00136 0.00000 0.04022 0.04110 1.68902 A10 1.88004 -0.00081 0.00000 -0.00473 -0.00440 1.87565 A11 1.91927 0.00015 0.00000 0.00165 0.00183 1.92109 A12 1.97396 0.00021 0.00000 -0.00918 -0.00995 1.96401 A13 1.86581 -0.00005 0.00000 -0.00033 -0.00048 1.86533 A14 1.92166 0.00063 0.00000 0.00762 0.00733 1.92899 A15 1.90007 -0.00014 0.00000 0.00537 0.00605 1.90612 A16 1.94787 0.00037 0.00000 0.00385 0.00379 1.95166 A17 1.87287 -0.00187 0.00000 -0.00587 -0.00413 1.86874 A18 1.97167 0.00111 0.00000 -0.00047 -0.00204 1.96963 A19 1.86920 0.00046 0.00000 0.00241 0.00184 1.87105 A20 1.92115 -0.00170 0.00000 -0.00278 -0.00195 1.91920 A21 1.87608 0.00167 0.00000 0.00294 0.00263 1.87871 A22 1.88332 -0.00216 0.00000 -0.00460 -0.00504 1.87828 A23 1.99934 0.00111 0.00000 -0.03693 -0.03754 1.96180 A24 1.90060 0.00027 0.00000 0.00481 0.00511 1.90571 A25 2.03139 -0.00045 0.00000 -0.00344 -0.00361 2.02777 A26 2.35083 0.00016 0.00000 -0.00111 -0.00129 2.34955 A27 1.99664 0.00061 0.00000 0.00607 0.00633 2.00297 A28 2.15230 -0.00029 0.00000 -0.01513 -0.01824 2.13406 A29 1.51535 0.00092 0.00000 0.05140 0.05196 1.56731 A30 2.08437 -0.00010 0.00000 -0.01150 -0.01101 2.07336 A31 1.85118 -0.00166 0.00000 -0.03198 -0.03233 1.81885 A32 1.64644 0.00003 0.00000 0.03873 0.03948 1.68592 A33 2.08151 -0.00055 0.00000 -0.00960 -0.01086 2.07065 A34 2.08405 0.00069 0.00000 0.01611 0.01642 2.10048 A35 2.10679 -0.00020 0.00000 -0.01172 -0.01137 2.09542 A36 1.69009 0.00118 0.00000 0.03244 0.03264 1.72273 A37 1.45524 -0.00080 0.00000 0.05611 0.05691 1.51215 A38 1.91567 -0.00034 0.00000 -0.00428 -0.00497 1.91071 A39 2.11139 -0.00031 0.00000 -0.00568 -0.00876 2.10263 A40 1.86650 0.00083 0.00000 -0.00239 -0.00231 1.86419 A41 2.24379 -0.00051 0.00000 -0.02459 -0.02593 2.21786 A42 1.84089 -0.00056 0.00000 0.00537 0.00495 1.84584 A43 1.43343 -0.00139 0.00000 0.04351 0.04422 1.47765 A44 1.74065 0.00229 0.00000 0.04674 0.04704 1.78769 A45 2.23511 -0.00054 0.00000 -0.01973 -0.02187 2.21324 A46 1.87344 0.00076 0.00000 -0.00311 -0.00366 1.86977 A47 2.13176 -0.00027 0.00000 -0.00775 -0.01063 2.12113 A48 1.76627 0.00118 0.00000 -0.00677 -0.00831 1.75797 A49 1.89762 0.00037 0.00000 0.00477 0.00533 1.90294 A50 2.03331 -0.00046 0.00000 -0.00323 -0.00354 2.02977 A51 2.35181 0.00010 0.00000 -0.00119 -0.00150 2.35031 D1 -0.12678 0.00175 0.00000 0.01146 0.01173 -0.11505 D2 -2.84668 0.00098 0.00000 0.07619 0.07560 -2.77108 D3 1.76806 -0.00095 0.00000 -0.00160 -0.00148 1.76658 D4 -3.10823 0.00188 0.00000 0.04681 0.04662 -3.06162 D5 0.45504 0.00111 0.00000 0.11153 0.11049 0.56553 D6 -1.21340 -0.00082 0.00000 0.03374 0.03341 -1.17999 D7 -2.88420 0.00010 0.00000 0.02090 0.02080 -2.86340 D8 0.10093 -0.00034 0.00000 -0.01755 -0.01759 0.08334 D9 0.09963 -0.00006 0.00000 -0.01615 -0.01633 0.08329 D10 3.08476 -0.00050 0.00000 -0.05460 -0.05472 3.03004 D11 1.43075 -0.00074 0.00000 -0.08703 -0.08667 1.34408 D12 -2.82512 -0.00117 0.00000 -0.08919 -0.08874 -2.91386 D13 -0.69693 -0.00109 0.00000 -0.08743 -0.08652 -0.78345 D14 -1.31284 -0.00131 0.00000 -0.02225 -0.02215 -1.33500 D15 0.71447 -0.00174 0.00000 -0.02442 -0.02423 0.69025 D16 2.84266 -0.00167 0.00000 -0.02266 -0.02201 2.82065 D17 3.06310 0.00077 0.00000 -0.00119 -0.00119 3.06190 D18 -1.19277 0.00033 0.00000 -0.00336 -0.00326 -1.19604 D19 0.93541 0.00041 0.00000 -0.00160 -0.00104 0.93437 D20 -0.94427 -0.00113 0.00000 -0.03142 -0.03097 -0.97523 D21 -3.04780 -0.00069 0.00000 -0.02758 -0.02751 -3.07531 D22 0.98936 0.00020 0.00000 -0.02123 -0.02073 0.96863 D23 1.18937 -0.00142 0.00000 -0.02973 -0.02960 1.15977 D24 -0.91416 -0.00098 0.00000 -0.02589 -0.02615 -0.94031 D25 3.12300 -0.00009 0.00000 -0.01955 -0.01937 3.10364 D26 -3.04816 -0.00073 0.00000 -0.01442 -0.01483 -3.06299 D27 1.13149 -0.00028 0.00000 -0.01057 -0.01138 1.12011 D28 -1.11454 0.00060 0.00000 -0.00423 -0.00459 -1.11913 D29 2.56512 -0.00073 0.00000 -0.02502 -0.02529 2.53983 D30 -1.67533 -0.00109 0.00000 -0.02353 -0.02347 -1.69880 D31 0.38928 0.00039 0.00000 -0.02399 -0.02409 0.36519 D32 0.46095 -0.00028 0.00000 -0.01817 -0.01812 0.44283 D33 2.50369 -0.00064 0.00000 -0.01667 -0.01630 2.48738 D34 -1.71489 0.00084 0.00000 -0.01713 -0.01692 -1.73181 D35 -1.57915 -0.00049 0.00000 -0.02523 -0.02534 -1.60450 D36 0.46358 -0.00086 0.00000 -0.02374 -0.02353 0.44005 D37 2.52820 0.00063 0.00000 -0.02420 -0.02414 2.50405 D38 1.98702 -0.00214 0.00000 -0.04953 -0.04919 1.93783 D39 -2.20254 -0.00245 0.00000 -0.04684 -0.04595 -2.24849 D40 -0.13854 -0.00334 0.00000 -0.04732 -0.04590 -0.18445 D41 2.91844 0.00199 0.00000 0.05216 0.05155 2.97000 D42 0.11388 0.00127 0.00000 0.12119 0.12069 0.23457 D43 -1.51103 0.00062 0.00000 0.04086 0.04075 -1.47028 D44 0.72813 0.00199 0.00000 0.04960 0.04960 0.77773 D45 -2.07643 0.00127 0.00000 0.11863 0.11874 -1.95769 D46 2.58184 0.00062 0.00000 0.03830 0.03880 2.62064 D47 -1.30200 0.00141 0.00000 0.04656 0.04697 -1.25503 D48 2.17662 0.00069 0.00000 0.11559 0.11611 2.29273 D49 0.55171 0.00004 0.00000 0.03526 0.03617 0.58788 D50 0.07860 -0.00095 0.00000 0.00533 0.00521 0.08380 D51 -3.03814 -0.00043 0.00000 -0.00326 -0.00338 -3.04153 D52 -0.06931 0.00052 0.00000 -0.00906 -0.00908 -0.07839 D53 3.04482 0.00078 0.00000 0.00169 0.00175 3.04658 D54 -0.94426 0.00098 0.00000 0.09606 0.09581 -0.84845 D55 1.91613 0.00122 0.00000 0.00783 0.00750 1.92363 D56 -2.85979 0.00096 0.00000 0.09223 0.09232 -2.76747 D57 -0.05797 0.00092 0.00000 0.00066 0.00081 -0.05716 D58 -1.25678 0.00056 0.00000 0.01864 0.01831 -1.23847 D59 0.25048 0.00030 0.00000 0.10304 0.10313 0.35361 D60 3.05230 0.00026 0.00000 0.01148 0.01163 3.06393 D61 -0.38895 -0.00096 0.00000 -0.10657 -0.10563 -0.49458 D62 2.91119 -0.00060 0.00000 -0.07016 -0.06991 2.84128 D63 3.10569 -0.00184 0.00000 -0.03738 -0.03690 3.06879 D64 0.12265 -0.00148 0.00000 -0.00098 -0.00118 0.12147 D65 1.16516 0.00014 0.00000 -0.02054 -0.02002 1.14514 D66 -1.81789 0.00051 0.00000 0.01586 0.01570 -1.80219 D67 1.10110 -0.00139 0.00000 -0.01820 -0.01785 1.08325 D68 -1.12263 -0.00047 0.00000 -0.00849 -0.00705 -1.12968 D69 3.04151 0.00009 0.00000 -0.00301 -0.00245 3.03906 D70 3.09935 -0.00061 0.00000 0.00085 0.00051 3.09985 D71 0.87561 0.00032 0.00000 0.01057 0.01131 0.88693 D72 -1.24343 0.00088 0.00000 0.01605 0.01591 -1.22752 D73 -1.04907 -0.00115 0.00000 -0.00516 -0.00548 -1.05455 D74 3.01039 -0.00023 0.00000 0.00455 0.00532 3.01571 D75 0.89134 0.00034 0.00000 0.01003 0.00992 0.90126 D76 0.04429 0.00038 0.00000 0.01275 0.01275 0.05703 D77 1.65142 -0.00204 0.00000 0.06782 0.06701 1.71843 D78 -1.80011 -0.00223 0.00000 -0.04025 -0.04039 -1.84050 D79 1.85913 0.00195 0.00000 0.04682 0.04681 1.90594 D80 -2.81692 -0.00047 0.00000 0.10190 0.10107 -2.71585 D81 0.01474 -0.00066 0.00000 -0.00618 -0.00634 0.00840 D82 -1.65655 0.00199 0.00000 -0.04851 -0.04763 -1.70418 D83 -0.04942 -0.00043 0.00000 0.00657 0.00663 -0.04279 D84 2.78224 -0.00061 0.00000 -0.10151 -0.10077 2.68146 D85 -0.85744 -0.00302 0.00000 -0.08445 -0.08421 -0.94165 D86 2.63514 -0.00296 0.00000 0.03769 0.03655 2.67169 D87 -1.88168 -0.00034 0.00000 -0.01356 -0.01335 -1.89503 D88 1.29452 -0.00066 0.00000 -0.02710 -0.02700 1.26752 D89 0.03301 0.00018 0.00000 0.00975 0.00987 0.04289 D90 -3.07397 -0.00015 0.00000 -0.00380 -0.00377 -3.07775 D91 2.88706 -0.00007 0.00000 -0.09319 -0.09317 2.79389 D92 -0.21992 -0.00039 0.00000 -0.10673 -0.10682 -0.32674 Item Value Threshold Converged? Maximum Force 0.020168 0.000450 NO RMS Force 0.002919 0.000300 NO Maximum Displacement 0.170754 0.001800 NO RMS Displacement 0.036145 0.001200 NO Predicted change in Energy=-1.249641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231878 -0.669692 0.279405 2 1 0 -2.189297 -1.210518 0.329648 3 6 0 -0.070746 -1.324690 -0.104995 4 1 0 -0.074626 -2.415449 -0.258908 5 6 0 1.244824 -0.739899 0.282728 6 1 0 1.412353 -0.976617 1.368681 7 1 0 2.072002 -1.237859 -0.290858 8 6 0 1.306694 0.757789 0.049163 9 1 0 1.925391 1.274682 0.825413 10 8 0 -2.326285 0.113190 -2.650014 11 1 0 1.818044 0.917672 -0.947284 12 1 0 -0.042954 2.492771 -0.027609 13 6 0 -1.470613 -0.998168 -2.537615 14 6 0 -0.047386 1.390172 -0.029292 15 6 0 -1.199222 0.725947 0.366663 16 1 0 -2.122126 1.292688 0.564960 17 6 0 -0.114192 -0.532847 -2.144375 18 1 0 0.761468 -1.155139 -2.336023 19 6 0 -0.162728 0.868505 -2.101063 20 1 0 0.680092 1.558083 -2.216434 21 6 0 -1.549759 1.269790 -2.455289 22 8 0 -2.117927 2.336603 -2.621502 23 8 0 -1.964641 -2.085604 -2.787955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100757 0.000000 3 C 1.387449 2.165689 0.000000 4 H 2.162563 2.504015 1.101571 0.000000 5 C 2.477700 3.466536 1.490984 2.200405 0.000000 6 H 2.876228 3.755820 2.119542 2.632563 1.124009 7 H 3.400535 4.306326 2.152546 2.448622 1.123026 8 C 2.921484 4.021798 2.501564 3.474535 1.517054 9 H 3.747941 4.832458 3.406898 4.335076 2.194588 10 O 3.223682 3.263335 3.692165 4.145042 4.699102 11 H 3.650550 4.713653 3.050436 3.894323 2.142207 12 H 3.392488 4.295203 3.818347 4.913769 3.493543 13 C 2.846137 2.963579 2.825577 3.024892 3.923600 14 C 2.396113 3.388245 2.716017 3.812638 2.510850 15 C 1.398746 2.175204 2.387683 3.394764 2.851160 16 H 2.173711 2.515138 3.392295 4.315239 3.943021 17 C 2.672576 3.299407 2.188144 2.664721 2.789376 18 H 3.324086 3.976918 2.387219 2.569404 2.695164 19 C 3.029152 3.786512 2.966960 3.766384 3.201660 20 H 3.853288 4.730865 3.651344 4.493380 3.441723 21 C 3.367668 3.783756 3.800354 4.536639 4.398327 22 O 4.270616 4.614807 4.891710 5.686732 5.404398 23 O 3.456942 3.245874 3.371069 3.174434 4.641194 6 7 8 9 10 6 H 0.000000 7 H 1.804842 0.000000 8 C 2.181848 2.164237 0.000000 9 H 2.372066 2.753255 1.119164 0.000000 10 O 5.595981 5.170675 4.571608 5.612878 0.000000 11 H 3.019373 2.267532 1.131348 1.811473 4.552136 12 H 4.013004 4.296503 2.199456 2.466935 4.213433 13 C 4.855009 4.201844 4.181895 5.292320 1.407099 14 C 3.112372 3.386262 1.496528 2.153069 3.700303 15 C 3.274613 3.871663 2.526150 3.205427 3.278122 16 H 4.276477 4.972605 3.508414 4.055928 3.430590 17 C 3.856013 2.951611 2.914836 4.030719 2.359321 18 H 3.765681 2.430441 3.105749 4.153724 3.352830 19 C 4.233731 3.564776 2.606709 3.617938 2.356444 20 H 4.451288 3.669135 2.483149 3.299078 3.363631 21 C 5.333217 4.908179 3.833243 4.779089 1.406639 22 O 6.273904 5.980317 4.620945 5.418239 2.233336 23 O 5.469147 4.821686 5.180324 6.283335 2.232602 11 12 13 14 15 11 H 0.000000 12 H 2.605773 0.000000 13 C 4.124907 4.530453 0.000000 14 C 2.132087 1.102610 3.744520 0.000000 15 C 3.296529 2.148040 3.388371 1.387336 0.000000 16 H 4.237033 2.472710 3.911325 2.160366 1.101031 17 C 2.696399 3.693256 1.486957 2.859378 3.011173 18 H 2.709519 4.391255 2.246656 3.529002 3.832401 19 C 2.292832 2.636626 2.320692 2.139550 2.680357 20 H 1.820935 2.487447 3.356056 2.311062 3.301009 21 C 3.706772 3.108018 2.270832 2.856059 2.895178 22 O 4.506466 3.325385 3.398051 3.449989 3.516726 23 O 5.168795 5.681013 1.220349 4.833953 4.294450 16 17 18 19 20 16 H 0.000000 17 C 3.834693 0.000000 18 H 4.766830 1.091217 0.000000 19 C 3.335693 1.402861 2.237069 0.000000 20 H 3.957147 2.237872 2.717076 1.095068 0.000000 21 C 3.074090 2.325301 3.352055 1.486729 2.261062 22 O 3.353105 3.532188 4.534829 2.499795 2.932419 23 O 4.762321 2.499882 2.915763 3.527814 4.538470 21 22 23 21 C 0.000000 22 O 1.220054 0.000000 23 O 3.397273 4.427993 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833776 0.665311 1.432637 2 1 0 -0.264687 1.224752 2.190813 3 6 0 -1.369101 1.315594 0.330108 4 1 0 -1.322917 2.413822 0.257849 5 6 0 -2.499233 0.675164 -0.401797 6 1 0 -3.430161 0.836694 0.207037 7 1 0 -2.660835 1.189165 -1.387126 8 6 0 -2.271332 -0.805242 -0.642447 9 1 0 -3.226661 -1.386309 -0.595174 10 8 0 2.116983 0.101155 0.263501 11 1 0 -1.866179 -0.912375 -1.693313 12 1 0 -1.198953 -2.498380 0.263585 13 6 0 1.389215 1.181817 -0.267960 14 6 0 -1.265797 -1.398218 0.293970 15 6 0 -0.830263 -0.733430 1.431101 16 1 0 -0.322454 -1.289345 2.234442 17 6 0 0.219946 0.659221 -1.023436 18 1 0 -0.264727 1.271265 -1.785833 19 6 0 0.310710 -0.740397 -0.994274 20 1 0 -0.123865 -1.441227 -1.714799 21 6 0 1.527459 -1.084116 -0.212134 22 8 0 2.099651 -2.123804 0.071019 23 8 0 1.835176 2.294863 -0.041032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2660386 0.8619508 0.6546368 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6785403332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.003442 0.005152 0.003698 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.441223484645E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001765228 -0.003335682 -0.002799332 2 1 -0.000266967 0.000279719 0.002080752 3 6 0.000198912 -0.003030588 0.011254201 4 1 -0.001100294 0.000221867 -0.004972918 5 6 0.002272237 -0.000846536 -0.002581786 6 1 0.000237202 0.000631335 0.000875829 7 1 0.000072615 -0.000287885 0.000547546 8 6 -0.001097525 -0.000970325 -0.004632089 9 1 -0.000774443 -0.001675575 0.002533755 10 8 -0.001388891 0.000287667 -0.003194514 11 1 0.008740506 0.001824804 0.008682216 12 1 -0.000534830 0.000724086 -0.004833947 13 6 -0.000897092 -0.004076937 0.000609790 14 6 0.003428431 0.003274771 0.014931659 15 6 -0.001184660 0.003813014 -0.000824313 16 1 -0.000228000 -0.000459287 0.001239152 17 6 0.001077976 -0.002005295 -0.006622331 18 1 0.001369760 0.000177371 0.000476916 19 6 -0.001503108 0.000467816 -0.005561962 20 1 -0.004024062 0.001828402 -0.008477648 21 6 -0.001083058 0.003429850 0.000197508 22 8 -0.000756465 0.001035692 0.000614822 23 8 -0.000793017 -0.001308283 0.000456693 ------------------------------------------------------------------- Cartesian Forces: Max 0.014931659 RMS 0.003617005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009238966 RMS 0.001490830 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 --- -0.02995 0.00871 0.00896 0.01011 0.01147 Eigenvalues --- 0.01410 0.01694 0.01786 0.02121 0.02731 Eigenvalues --- 0.02993 0.03180 0.03387 0.03659 0.03690 Eigenvalues --- 0.04206 0.04505 0.04937 0.05310 0.06154 Eigenvalues --- 0.06397 0.06735 0.06954 0.07544 0.07686 Eigenvalues --- 0.08419 0.08735 0.09338 0.09698 0.10184 Eigenvalues --- 0.10921 0.11663 0.13478 0.14546 0.15592 Eigenvalues --- 0.15776 0.17869 0.20761 0.24994 0.24996 Eigenvalues --- 0.25330 0.27404 0.28795 0.30489 0.30611 Eigenvalues --- 0.31224 0.31293 0.31428 0.31436 0.31860 Eigenvalues --- 0.32684 0.32685 0.33038 0.34048 0.34051 Eigenvalues --- 0.34122 0.36354 0.36704 0.41646 0.42119 Eigenvalues --- 0.42248 0.96208 0.962321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R6 D80 D91 D45 1 0.43966 0.42900 -0.18370 0.17163 -0.17138 D84 D42 D48 D54 D59 1 0.17119 -0.16939 -0.16453 -0.16299 -0.16212 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00072 0.00316 0.00368 -0.02995 2 R2 0.04392 -0.08229 -0.00008 0.00871 3 R3 -0.03578 0.09206 -0.00055 0.00896 4 R4 0.00363 -0.00381 0.00384 0.01011 5 R5 0.01114 -0.02533 -0.00001 0.01147 6 R6 -0.14830 0.42900 -0.00406 0.01410 7 R7 -0.00196 0.00010 -0.00260 0.01694 8 R8 -0.00087 -0.00189 0.00045 0.01786 9 R9 0.00232 -0.00276 -0.00230 0.02121 10 R10 -0.00226 -0.00765 -0.00417 0.02731 11 R11 -0.00258 -0.00237 0.00284 0.02993 12 R12 0.01703 -0.02600 -0.00026 0.03180 13 R13 -0.00211 -0.00382 0.00321 0.03387 14 R14 -0.00239 -0.00324 -0.00322 0.03659 15 R15 0.42722 -0.05612 0.00039 0.03690 16 R16 0.00400 -0.00238 0.00344 0.04206 17 R17 -0.00152 -0.00708 0.00324 0.04505 18 R18 0.00194 -0.00426 -0.00138 0.04937 19 R19 0.04549 -0.08594 -0.00269 0.05310 20 R20 -0.13599 0.43966 0.00615 0.06154 21 R21 -0.00062 0.00369 -0.00065 0.06397 22 R22 0.00572 -0.01049 -0.00134 0.06735 23 R23 0.05061 -0.11356 0.00069 0.06954 24 R24 0.00704 -0.01547 -0.00191 0.07544 25 R25 -0.00163 -0.00926 0.00213 0.07686 26 R26 0.00184 -0.00339 -0.00275 0.08419 27 A1 -0.00851 0.00388 0.00763 0.08735 28 A2 0.02436 -0.02373 -0.00261 0.09338 29 A3 -0.02227 0.01827 -0.00020 0.09698 30 A4 -0.01723 0.01748 -0.00061 0.10184 31 A5 -0.05301 0.01226 0.00087 0.10921 32 A6 0.09338 -0.06655 -0.00006 0.11663 33 A7 -0.00546 0.01847 0.00048 0.13478 34 A8 -0.02032 -0.00745 -0.00001 0.14546 35 A9 0.08642 -0.02842 -0.00003 0.15592 36 A10 0.00173 -0.01896 0.00135 0.15776 37 A11 0.00346 0.00182 -0.00032 0.17869 38 A12 -0.01631 0.01864 0.00071 0.20761 39 A13 0.00187 -0.00513 -0.00002 0.24994 40 A14 0.00508 -0.00473 0.00002 0.24996 41 A15 0.00505 0.00681 -0.00125 0.25330 42 A16 0.01164 -0.00320 -0.00030 0.27404 43 A17 -0.00531 -0.00460 0.00070 0.28795 44 A18 -0.01397 0.01500 0.00108 0.30489 45 A19 0.00277 -0.00416 0.00100 0.30611 46 A20 0.00189 -0.00644 0.00253 0.31224 47 A21 0.00333 0.00276 0.00074 0.31293 48 A22 0.00367 -0.01716 -0.00022 0.31428 49 A23 -0.06912 0.07616 0.00061 0.31436 50 A24 0.00670 -0.00710 0.00512 0.31860 51 A25 -0.00438 0.00333 0.00084 0.32684 52 A26 -0.00241 0.00375 0.00025 0.32685 53 A27 -0.00634 0.01400 0.00111 0.33038 54 A28 -0.03945 0.01171 0.00004 0.34048 55 A29 0.10739 -0.05611 0.00011 0.34051 56 A30 -0.02111 0.02021 -0.00041 0.34122 57 A31 -0.01757 0.00205 0.00246 0.36354 58 A32 0.07228 -0.05826 0.00203 0.36704 59 A33 -0.01801 0.01710 0.00726 0.41646 60 A34 0.02220 -0.02149 0.00235 0.42119 61 A35 -0.01035 0.00440 0.00182 0.42248 62 A36 0.08215 -0.05259 0.00010 0.96208 63 A37 0.10719 -0.10478 0.00182 0.96232 64 A38 -0.01701 0.00214 0.000001000.00000 65 A39 -0.03064 0.02147 0.000001000.00000 66 A40 -0.00941 0.01510 0.000001000.00000 67 A41 -0.04308 0.03900 0.000001000.00000 68 A42 0.00333 -0.01644 0.000001000.00000 69 A43 0.08158 -0.10250 0.000001000.00000 70 A44 0.07926 -0.04216 0.000001000.00000 71 A45 -0.03899 0.03008 0.000001000.00000 72 A46 -0.00830 0.01679 0.000001000.00000 73 A47 -0.02369 0.02413 0.000001000.00000 74 A48 -0.01458 0.02164 0.000001000.00000 75 A49 0.00619 -0.00726 0.000001000.00000 76 A50 -0.00402 0.00326 0.000001000.00000 77 A51 -0.00228 0.00417 0.000001000.00000 78 D1 -0.01877 -0.01184 0.000001000.00000 79 D2 0.15579 -0.12696 0.000001000.00000 80 D3 0.01186 -0.05832 0.000001000.00000 81 D4 0.01531 -0.00009 0.000001000.00000 82 D5 0.18987 -0.11520 0.000001000.00000 83 D6 0.04594 -0.04657 0.000001000.00000 84 D7 0.01436 0.02223 0.000001000.00000 85 D8 -0.02254 0.02284 0.000001000.00000 86 D9 -0.02353 0.01369 0.000001000.00000 87 D10 -0.06043 0.01431 0.000001000.00000 88 D11 -0.14869 0.06291 0.000001000.00000 89 D12 -0.14368 0.04715 0.000001000.00000 90 D13 -0.14598 0.07009 0.000001000.00000 91 D14 0.01995 -0.04657 0.000001000.00000 92 D15 0.02497 -0.06233 0.000001000.00000 93 D16 0.02266 -0.03939 0.000001000.00000 94 D17 -0.00172 -0.02798 0.000001000.00000 95 D18 0.00330 -0.04374 0.000001000.00000 96 D19 0.00100 -0.02081 0.000001000.00000 97 D20 -0.03989 0.01026 0.000001000.00000 98 D21 -0.02599 0.00466 0.000001000.00000 99 D22 -0.01930 0.00445 0.000001000.00000 100 D23 -0.03268 0.00551 0.000001000.00000 101 D24 -0.01878 -0.00010 0.000001000.00000 102 D25 -0.01209 -0.00031 0.000001000.00000 103 D26 -0.01534 0.01380 0.000001000.00000 104 D27 -0.00143 0.00819 0.000001000.00000 105 D28 0.00525 0.00798 0.000001000.00000 106 D29 -0.05345 0.07181 0.000001000.00000 107 D30 -0.04692 0.06222 0.000001000.00000 108 D31 -0.05429 0.07128 0.000001000.00000 109 D32 -0.04820 0.08672 0.000001000.00000 110 D33 -0.04168 0.07714 0.000001000.00000 111 D34 -0.04904 0.08619 0.000001000.00000 112 D35 -0.05649 0.09164 0.000001000.00000 113 D36 -0.04996 0.08206 0.000001000.00000 114 D37 -0.05732 0.09111 0.000001000.00000 115 D38 -0.08850 0.05318 0.000001000.00000 116 D39 -0.07618 0.04472 0.000001000.00000 117 D40 -0.07077 0.03642 0.000001000.00000 118 D41 0.04206 -0.04275 0.000001000.00000 119 D42 0.22396 -0.16939 0.000001000.00000 120 D43 0.07312 -0.06555 0.000001000.00000 121 D44 0.03570 -0.04474 0.000001000.00000 122 D45 0.21760 -0.17138 0.000001000.00000 123 D46 0.06676 -0.06754 0.000001000.00000 124 D47 0.02952 -0.03790 0.000001000.00000 125 D48 0.21142 -0.16453 0.000001000.00000 126 D49 0.06058 -0.06069 0.000001000.00000 127 D50 0.01304 -0.00514 0.000001000.00000 128 D51 0.01744 -0.00459 0.000001000.00000 129 D52 -0.01151 0.00424 0.000001000.00000 130 D53 -0.01728 0.01264 0.000001000.00000 131 D54 0.17526 -0.16299 0.000001000.00000 132 D55 0.00209 -0.01101 0.000001000.00000 133 D56 0.17126 -0.16139 0.000001000.00000 134 D57 -0.00915 0.00298 0.000001000.00000 135 D58 -0.00346 -0.01175 0.000001000.00000 136 D59 0.16571 -0.16212 0.000001000.00000 137 D60 -0.01470 0.00224 0.000001000.00000 138 D61 -0.19672 0.13864 0.000001000.00000 139 D62 -0.16367 0.14101 0.000001000.00000 140 D63 -0.01083 0.00861 0.000001000.00000 141 D64 0.02222 0.01098 0.000001000.00000 142 D65 -0.02852 0.03620 0.000001000.00000 143 D66 0.00453 0.03857 0.000001000.00000 144 D67 -0.01685 -0.01408 0.000001000.00000 145 D68 0.00047 -0.01495 0.000001000.00000 146 D69 0.00642 -0.01805 0.000001000.00000 147 D70 0.00447 -0.01496 0.000001000.00000 148 D71 0.02179 -0.01583 0.000001000.00000 149 D72 0.02775 -0.01893 0.000001000.00000 150 D73 0.00345 -0.01427 0.000001000.00000 151 D74 0.02077 -0.01514 0.000001000.00000 152 D75 0.02673 -0.01824 0.000001000.00000 153 D76 0.00684 0.00365 0.000001000.00000 154 D77 0.10158 -0.13155 0.000001000.00000 155 D78 -0.08009 0.05109 0.000001000.00000 156 D79 0.08908 -0.04850 0.000001000.00000 157 D80 0.18382 -0.18370 0.000001000.00000 158 D81 0.00215 -0.00107 0.000001000.00000 159 D82 -0.10199 0.12376 0.000001000.00000 160 D83 -0.00726 -0.01144 0.000001000.00000 161 D84 -0.18892 0.17119 0.000001000.00000 162 D85 -0.15376 0.10881 0.000001000.00000 163 D86 0.04916 -0.09642 0.000001000.00000 164 D87 -0.02818 0.02856 0.000001000.00000 165 D88 -0.02092 0.01802 0.000001000.00000 166 D89 0.00544 -0.00115 0.000001000.00000 167 D90 0.01271 -0.01168 0.000001000.00000 168 D91 -0.16929 0.17163 0.000001000.00000 169 D92 -0.16202 0.16109 0.000001000.00000 RFO step: Lambda0=4.457325088D-04 Lambda=-5.93114926D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03137228 RMS(Int)= 0.00202082 Iteration 2 RMS(Cart)= 0.00196819 RMS(Int)= 0.00036308 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00036307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08013 0.00019 0.00000 0.00054 0.00054 2.08067 R2 2.62190 0.00160 0.00000 0.01711 0.01709 2.63899 R3 2.64325 0.00371 0.00000 0.00489 0.00490 2.64815 R4 2.08167 0.00048 0.00000 0.00165 0.00165 2.08332 R5 2.81755 0.00291 0.00000 0.00967 0.00984 2.82739 R6 4.13499 0.00550 0.00000 -0.00687 -0.00738 4.12762 R7 2.12407 0.00075 0.00000 0.00293 0.00293 2.12700 R8 2.12221 -0.00010 0.00000 -0.00062 -0.00062 2.12159 R9 2.86682 0.00170 0.00000 0.00711 0.00766 2.87447 R10 2.11491 0.00056 0.00000 0.00137 0.00137 2.11628 R11 2.13794 0.00056 0.00000 -0.00670 -0.00661 2.13132 R12 2.82803 0.00110 0.00000 0.00499 0.00462 2.83265 R13 2.65903 0.00333 0.00000 0.01045 0.01046 2.66949 R14 2.65816 0.00318 0.00000 0.01002 0.01002 2.66818 R15 3.44107 0.00924 0.00000 0.22783 0.22818 3.66924 R16 2.08363 0.00071 0.00000 0.00311 0.00311 2.08675 R17 2.80994 0.00299 0.00000 0.01054 0.01053 2.82047 R18 2.30612 0.00139 0.00000 0.00200 0.00200 2.30813 R19 2.62168 0.00163 0.00000 0.01600 0.01604 2.63772 R20 4.04316 0.00899 0.00000 0.04769 0.04834 4.09150 R21 2.08065 0.00018 0.00000 0.00085 0.00085 2.08149 R22 2.06210 0.00091 0.00000 0.00423 0.00423 2.06633 R23 2.65102 0.00469 0.00000 0.02301 0.02248 2.67350 R24 2.06938 0.00191 0.00000 0.00251 0.00170 2.07108 R25 2.80951 0.00283 0.00000 0.01061 0.01061 2.82012 R26 2.30557 0.00117 0.00000 0.00184 0.00184 2.30740 A1 2.10436 0.00106 0.00000 0.00653 0.00656 2.11093 A2 2.10330 -0.00065 0.00000 -0.00284 -0.00273 2.10057 A3 2.05871 -0.00029 0.00000 -0.00373 -0.00388 2.05483 A4 2.09811 0.00007 0.00000 0.00195 0.00197 2.10009 A5 2.07284 -0.00043 0.00000 -0.01500 -0.01545 2.05739 A6 1.64162 0.00057 0.00000 0.02483 0.02513 1.66675 A7 2.01286 0.00089 0.00000 0.02369 0.02397 2.03684 A8 1.80085 -0.00216 0.00000 -0.06894 -0.06896 1.73190 A9 1.68902 0.00043 0.00000 0.02013 0.02016 1.70918 A10 1.87565 -0.00020 0.00000 -0.01365 -0.01376 1.86188 A11 1.92109 0.00037 0.00000 0.01906 0.01873 1.93982 A12 1.96401 0.00035 0.00000 -0.00130 -0.00118 1.96283 A13 1.86533 0.00000 0.00000 -0.00449 -0.00428 1.86105 A14 1.92899 -0.00048 0.00000 -0.01421 -0.01458 1.91441 A15 1.90612 -0.00005 0.00000 0.01407 0.01397 1.92009 A16 1.95166 -0.00045 0.00000 -0.01646 -0.01680 1.93486 A17 1.86874 -0.00007 0.00000 0.01696 0.01834 1.88708 A18 1.96963 0.00033 0.00000 -0.00067 -0.00117 1.96846 A19 1.87105 -0.00003 0.00000 -0.00614 -0.00644 1.86461 A20 1.91920 -0.00055 0.00000 -0.00450 -0.00401 1.91519 A21 1.87871 0.00083 0.00000 0.01233 0.01123 1.88994 A22 1.87828 0.00156 0.00000 0.01005 0.00968 1.88796 A23 1.96180 0.00004 0.00000 -0.03177 -0.03225 1.92955 A24 1.90571 -0.00110 0.00000 -0.00490 -0.00519 1.90052 A25 2.02777 0.00050 0.00000 0.00188 0.00200 2.02977 A26 2.34955 0.00059 0.00000 0.00281 0.00292 2.35246 A27 2.00297 0.00031 0.00000 0.01365 0.01387 2.01684 A28 2.13406 -0.00011 0.00000 -0.00831 -0.00830 2.12576 A29 1.56731 0.00039 0.00000 0.02682 0.02666 1.59397 A30 2.07336 0.00022 0.00000 0.00366 0.00318 2.07654 A31 1.81885 -0.00107 0.00000 -0.04897 -0.04857 1.77028 A32 1.68592 -0.00039 0.00000 -0.00151 -0.00166 1.68427 A33 2.07065 0.00019 0.00000 -0.00229 -0.00237 2.06828 A34 2.10048 -0.00088 0.00000 -0.00296 -0.00293 2.09754 A35 2.09542 0.00077 0.00000 0.00397 0.00402 2.09945 A36 1.72273 0.00020 0.00000 -0.00306 -0.00283 1.71990 A37 1.51215 -0.00011 0.00000 0.01169 0.01176 1.52391 A38 1.91071 -0.00043 0.00000 -0.00362 -0.00392 1.90679 A39 2.10263 0.00006 0.00000 0.00489 0.00492 2.10755 A40 1.86419 0.00036 0.00000 0.00259 0.00257 1.86676 A41 2.21786 -0.00024 0.00000 -0.01014 -0.01016 2.20770 A42 1.84584 -0.00060 0.00000 -0.00472 -0.00475 1.84109 A43 1.47765 -0.00015 0.00000 0.01288 0.01321 1.49086 A44 1.78769 0.00089 0.00000 0.01970 0.01965 1.80734 A45 2.21324 -0.00011 0.00000 -0.00506 -0.00575 2.20749 A46 1.86977 0.00013 0.00000 -0.00145 -0.00146 1.86831 A47 2.12113 -0.00006 0.00000 -0.00535 -0.00520 2.11593 A48 1.75797 0.00010 0.00000 -0.00654 -0.00716 1.75081 A49 1.90294 -0.00086 0.00000 -0.00233 -0.00269 1.90025 A50 2.02977 0.00042 0.00000 0.00071 0.00074 2.03051 A51 2.35031 0.00044 0.00000 0.00117 0.00119 2.35149 D1 -0.11505 0.00189 0.00000 0.06887 0.06877 -0.04628 D2 -2.77108 0.00046 0.00000 0.03818 0.03789 -2.73320 D3 1.76658 -0.00029 0.00000 0.00335 0.00339 1.76997 D4 -3.06162 0.00128 0.00000 0.06947 0.06937 -2.99225 D5 0.56553 -0.00015 0.00000 0.03878 0.03848 0.60402 D6 -1.17999 -0.00090 0.00000 0.00395 0.00399 -1.17600 D7 -2.86340 -0.00100 0.00000 -0.01054 -0.01082 -2.87422 D8 0.08334 -0.00043 0.00000 -0.01753 -0.01759 0.06575 D9 0.08329 -0.00019 0.00000 -0.01005 -0.01033 0.07296 D10 3.03004 0.00038 0.00000 -0.01704 -0.01710 3.01294 D11 1.34408 -0.00040 0.00000 -0.05872 -0.05841 1.28567 D12 -2.91386 -0.00032 0.00000 -0.06163 -0.06148 -2.97534 D13 -0.78345 0.00012 0.00000 -0.03076 -0.03038 -0.81383 D14 -1.33500 -0.00156 0.00000 -0.08269 -0.08270 -1.41770 D15 0.69025 -0.00148 0.00000 -0.08561 -0.08578 0.60447 D16 2.82065 -0.00105 0.00000 -0.05474 -0.05467 2.76598 D17 3.06190 0.00042 0.00000 -0.02145 -0.02128 3.04062 D18 -1.19604 0.00050 0.00000 -0.02436 -0.02436 -1.22040 D19 0.93437 0.00093 0.00000 0.00651 0.00674 0.94111 D20 -0.97523 -0.00037 0.00000 -0.02682 -0.02655 -1.00179 D21 -3.07531 -0.00041 0.00000 -0.03337 -0.03316 -3.10847 D22 0.96863 -0.00001 0.00000 -0.02641 -0.02613 0.94250 D23 1.15977 -0.00061 0.00000 -0.03277 -0.03269 1.12708 D24 -0.94031 -0.00066 0.00000 -0.03932 -0.03930 -0.97960 D25 3.10364 -0.00026 0.00000 -0.03236 -0.03227 3.07136 D26 -3.06299 -0.00009 0.00000 -0.01894 -0.01906 -3.08206 D27 1.12011 -0.00014 0.00000 -0.02550 -0.02567 1.09445 D28 -1.11913 0.00026 0.00000 -0.01853 -0.01864 -1.13777 D29 2.53983 -0.00088 0.00000 -0.02407 -0.02390 2.51593 D30 -1.69880 -0.00121 0.00000 -0.03025 -0.03000 -1.72881 D31 0.36519 -0.00005 0.00000 -0.00458 -0.00475 0.36045 D32 0.44283 -0.00053 0.00000 0.00412 0.00419 0.44703 D33 2.48738 -0.00085 0.00000 -0.00207 -0.00191 2.48547 D34 -1.73181 0.00031 0.00000 0.02361 0.02334 -1.70846 D35 -1.60450 -0.00021 0.00000 0.00945 0.00968 -1.59482 D36 0.44005 -0.00054 0.00000 0.00327 0.00357 0.44363 D37 2.50405 0.00062 0.00000 0.02894 0.02883 2.53288 D38 1.93783 -0.00109 0.00000 -0.04740 -0.04613 1.89170 D39 -2.24849 -0.00168 0.00000 -0.06094 -0.05960 -2.30809 D40 -0.18445 -0.00191 0.00000 -0.06300 -0.06187 -0.24632 D41 2.97000 0.00130 0.00000 0.06138 0.06126 3.03126 D42 0.23457 0.00012 0.00000 0.03623 0.03615 0.27073 D43 -1.47028 0.00034 0.00000 0.02163 0.02204 -1.44824 D44 0.77773 0.00208 0.00000 0.08708 0.08718 0.86491 D45 -1.95769 0.00090 0.00000 0.06193 0.06207 -1.89562 D46 2.62064 0.00112 0.00000 0.04733 0.04796 2.66860 D47 -1.25503 0.00194 0.00000 0.08985 0.09070 -1.16433 D48 2.29273 0.00076 0.00000 0.06470 0.06559 2.35832 D49 0.58788 0.00098 0.00000 0.05010 0.05148 0.63936 D50 0.08380 -0.00107 0.00000 -0.04069 -0.04077 0.04303 D51 -3.04153 -0.00070 0.00000 -0.02986 -0.03004 -3.07156 D52 -0.07839 0.00087 0.00000 0.04326 0.04337 -0.03501 D53 3.04658 0.00078 0.00000 0.02040 0.02055 3.06712 D54 -0.84845 0.00154 0.00000 0.06553 0.06493 -0.78352 D55 1.92363 0.00061 0.00000 0.01812 0.01781 1.94144 D56 -2.76747 0.00060 0.00000 0.03082 0.03076 -2.73671 D57 -0.05716 0.00090 0.00000 0.02249 0.02243 -0.03473 D58 -1.23847 0.00015 0.00000 0.00443 0.00422 -1.23426 D59 0.35361 0.00014 0.00000 0.01713 0.01716 0.37078 D60 3.06393 0.00043 0.00000 0.00880 0.00883 3.07276 D61 -0.49458 0.00000 0.00000 -0.03047 -0.03019 -0.52478 D62 2.84128 -0.00037 0.00000 -0.02271 -0.02262 2.81866 D63 3.06879 -0.00124 0.00000 -0.05863 -0.05836 3.01043 D64 0.12147 -0.00161 0.00000 -0.05087 -0.05078 0.07069 D65 1.14514 0.00020 0.00000 -0.00076 -0.00087 1.14427 D66 -1.80219 -0.00017 0.00000 0.00700 0.00670 -1.79548 D67 1.08325 -0.00039 0.00000 -0.02874 -0.02846 1.05479 D68 -1.12968 -0.00017 0.00000 -0.02666 -0.02574 -1.15541 D69 3.03906 -0.00011 0.00000 -0.02424 -0.02401 3.01505 D70 3.09985 -0.00009 0.00000 -0.01282 -0.01317 3.08669 D71 0.88693 0.00013 0.00000 -0.01074 -0.01045 0.87648 D72 -1.22752 0.00020 0.00000 -0.00832 -0.00872 -1.23624 D73 -1.05455 -0.00031 0.00000 -0.02387 -0.02372 -1.07827 D74 3.01571 -0.00009 0.00000 -0.02179 -0.02100 2.99471 D75 0.90126 -0.00002 0.00000 -0.01937 -0.01927 0.88199 D76 0.05703 0.00031 0.00000 0.02778 0.02752 0.08456 D77 1.71843 -0.00040 0.00000 0.03905 0.03893 1.75736 D78 -1.84050 -0.00050 0.00000 0.00826 0.00809 -1.83241 D79 1.90594 0.00052 0.00000 0.02397 0.02384 1.92977 D80 -2.71585 -0.00019 0.00000 0.03524 0.03525 -2.68061 D81 0.00840 -0.00029 0.00000 0.00445 0.00440 0.01280 D82 -1.70418 0.00095 0.00000 0.02013 0.02007 -1.68412 D83 -0.04279 0.00024 0.00000 0.03140 0.03148 -0.01131 D84 2.68146 0.00015 0.00000 0.00061 0.00063 2.68210 D85 -0.94165 -0.00106 0.00000 -0.04056 -0.04059 -0.98224 D86 2.67169 -0.00099 0.00000 -0.00658 -0.00652 2.66517 D87 -1.89503 -0.00015 0.00000 -0.03235 -0.03219 -1.92722 D88 1.26752 -0.00003 0.00000 -0.00352 -0.00337 1.26415 D89 0.04289 -0.00039 0.00000 -0.02990 -0.02976 0.01313 D90 -3.07775 -0.00027 0.00000 -0.00107 -0.00094 -3.07868 D91 2.79389 -0.00050 0.00000 -0.05870 -0.05887 2.73502 D92 -0.32674 -0.00038 0.00000 -0.02988 -0.03005 -0.35679 Item Value Threshold Converged? Maximum Force 0.009239 0.000450 NO RMS Force 0.001491 0.000300 NO Maximum Displacement 0.165138 0.001800 NO RMS Displacement 0.032254 0.001200 NO Predicted change in Energy=-3.293198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227388 -0.656629 0.301230 2 1 0 -2.188832 -1.187961 0.376129 3 6 0 -0.072489 -1.317915 -0.121978 4 1 0 -0.099449 -2.396960 -0.346295 5 6 0 1.249327 -0.749251 0.287904 6 1 0 1.375685 -0.981617 1.381943 7 1 0 2.093477 -1.259294 -0.248492 8 6 0 1.327590 0.754274 0.070995 9 1 0 1.925468 1.243540 0.881743 10 8 0 -2.335092 0.088332 -2.694768 11 1 0 1.875548 0.941009 -0.896948 12 1 0 -0.021862 2.501766 -0.069405 13 6 0 -1.472926 -1.021886 -2.554725 14 6 0 -0.022715 1.398564 -0.021116 15 6 0 -1.181388 0.740813 0.395007 16 1 0 -2.099131 1.312135 0.606181 17 6 0 -0.118211 -0.535017 -2.160578 18 1 0 0.772021 -1.138649 -2.357449 19 6 0 -0.184100 0.877515 -2.116409 20 1 0 0.649572 1.573617 -2.263298 21 6 0 -1.583366 1.261321 -2.465453 22 8 0 -2.168603 2.320433 -2.628802 23 8 0 -1.956650 -2.116728 -2.797972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101045 0.000000 3 C 1.396494 2.178051 0.000000 4 H 2.172622 2.519741 1.102444 0.000000 5 C 2.478482 3.467159 1.496189 2.221789 0.000000 6 H 2.837173 3.709451 2.114730 2.676943 1.125558 7 H 3.419582 4.328211 2.170450 2.472402 1.122699 8 C 2.927724 4.028723 2.508272 3.484372 1.521106 9 H 3.726679 4.805757 3.400050 4.342994 2.186556 10 O 3.279936 3.328773 3.703532 4.085352 4.737714 11 H 3.690025 4.761557 3.081909 3.917380 2.157083 12 H 3.400900 4.302133 3.820378 4.907158 3.508946 13 C 2.889667 3.021591 2.822607 2.941841 3.945317 14 C 2.403947 3.397055 2.718807 3.810201 2.515293 15 C 1.401340 2.176113 2.394847 3.400844 2.853093 16 H 2.174618 2.512260 3.399214 4.320107 3.944969 17 C 2.702879 3.338965 2.184241 2.599770 2.812671 18 H 3.361332 4.030079 2.396386 2.527359 2.716127 19 C 3.047462 3.807609 2.968185 3.723258 3.237561 20 H 3.882496 4.759141 3.669820 4.472294 3.502007 21 C 3.385231 3.800021 3.798300 4.480609 4.432553 22 O 4.281806 4.619399 4.890340 5.634272 5.441725 23 O 3.502680 3.315334 3.368844 3.088437 4.655203 6 7 8 9 10 6 H 0.000000 7 H 1.802955 0.000000 8 C 2.175825 2.177869 0.000000 9 H 2.346014 2.751333 1.119889 0.000000 10 O 5.615535 5.235703 4.637690 5.681400 0.000000 11 H 3.023193 2.304196 1.127849 1.804927 4.657113 12 H 4.024116 4.318831 2.212343 2.505975 4.250674 13 C 4.859378 4.253740 4.229899 5.337654 1.412631 14 C 3.096670 3.405023 1.498973 2.152813 3.769909 15 C 3.237195 3.890921 2.529850 3.184682 3.362063 16 H 4.235263 4.992061 3.512841 4.034604 3.528404 17 C 3.870482 3.012012 2.955086 4.073770 2.363998 18 H 3.791058 2.491686 3.128763 4.183017 3.357591 19 C 4.257671 3.639014 2.661791 3.684178 2.363065 20 H 4.510459 3.764265 2.565143 3.410007 3.361615 21 C 5.346888 4.978714 3.894141 4.849326 1.411942 22 O 6.289005 6.053564 4.686696 5.499549 2.239273 23 O 5.464854 4.861951 5.221098 6.316846 2.239678 11 12 13 14 15 11 H 0.000000 12 H 2.592481 0.000000 13 C 4.220599 4.549563 0.000000 14 C 2.140057 1.104258 3.792211 0.000000 15 C 3.324769 2.158966 3.448626 1.395822 0.000000 16 H 4.265584 2.487305 3.978833 2.170823 1.101479 17 C 2.783969 3.688405 1.492530 2.885334 3.047802 18 H 2.770526 4.372416 2.256621 3.539423 3.863185 19 C 2.394424 2.618155 2.336860 2.165131 2.705639 20 H 1.941680 2.474964 3.365496 2.347337 3.333551 21 C 3.811417 3.117379 2.287619 2.903318 2.935089 22 O 4.610562 3.345428 3.414754 3.500671 3.551508 23 O 5.258268 5.702541 1.221408 4.879377 4.354502 16 17 18 19 20 16 H 0.000000 17 C 3.871817 0.000000 18 H 4.799267 1.093455 0.000000 19 C 3.356893 1.414757 2.244368 0.000000 20 H 3.982166 2.246414 2.716661 1.095967 0.000000 21 C 3.115049 2.338045 3.364427 1.492342 2.263716 22 O 3.389189 3.546397 4.548203 2.506553 2.938270 23 O 4.833804 2.507576 2.931952 3.545695 4.549386 21 22 23 21 C 0.000000 22 O 1.221025 0.000000 23 O 3.414838 4.445440 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851626 0.637473 1.450395 2 1 0 -0.291794 1.167130 2.236748 3 6 0 -1.341956 1.319330 0.334670 4 1 0 -1.211603 2.410567 0.247550 5 6 0 -2.500581 0.720007 -0.398120 6 1 0 -3.409034 0.881739 0.246425 7 1 0 -2.691715 1.259479 -1.363983 8 6 0 -2.316237 -0.766995 -0.660044 9 1 0 -3.292998 -1.309446 -0.583651 10 8 0 2.150330 0.089468 0.247929 11 1 0 -1.954085 -0.894138 -1.720573 12 1 0 -1.222876 -2.496140 0.182024 13 6 0 1.414714 1.184774 -0.256750 14 6 0 -1.313597 -1.398253 0.258186 15 6 0 -0.881764 -0.763291 1.423802 16 1 0 -0.396905 -1.342904 2.225184 17 6 0 0.241690 0.667938 -1.021302 18 1 0 -0.237040 1.279006 -1.791405 19 6 0 0.323877 -0.744243 -0.998294 20 1 0 -0.088881 -1.433199 -1.744024 21 6 0 1.536916 -1.098986 -0.204708 22 8 0 2.102308 -2.143008 0.080337 23 8 0 1.863403 2.294963 -0.015930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575567 0.8457847 0.6438743 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7312232665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.005550 0.002211 0.005139 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.474705773224E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004945964 -0.001070443 -0.005045792 2 1 0.000773132 0.000169842 0.001327784 3 6 -0.002989483 0.002464495 0.008540396 4 1 -0.000046120 0.001376459 -0.001539001 5 6 -0.002474699 -0.000641213 -0.002360395 6 1 0.000733238 0.000315345 0.000403691 7 1 -0.001717989 0.000714866 -0.000625954 8 6 -0.004819808 -0.001284586 -0.005047505 9 1 -0.000976539 -0.000849032 0.002294467 10 8 0.002966129 -0.000030334 0.000405313 11 1 0.004736825 0.001248422 0.004856298 12 1 0.000173247 -0.001403591 -0.002674818 13 6 0.001504770 0.003757920 -0.000384719 14 6 -0.002008631 -0.002035868 0.010779158 15 6 0.005724516 0.001968035 -0.004347301 16 1 0.000771155 -0.000413949 0.000950359 17 6 -0.003314428 0.008150060 -0.003246908 18 1 -0.000515465 0.001096139 0.000692058 19 6 -0.003332597 -0.010108827 -0.002041193 20 1 -0.003800951 -0.000267266 -0.004351296 21 6 0.002457913 -0.003345538 -0.002080938 22 8 0.000576983 -0.002518544 0.001860641 23 8 0.000632838 0.002707608 0.001635658 ------------------------------------------------------------------- Cartesian Forces: Max 0.010779158 RMS 0.003332892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009756769 RMS 0.001600621 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 --- -0.02698 0.00498 0.00878 0.01008 0.01208 Eigenvalues --- 0.01303 0.01659 0.01788 0.02065 0.02579 Eigenvalues --- 0.02948 0.03162 0.03342 0.03626 0.03724 Eigenvalues --- 0.04150 0.04474 0.04950 0.05334 0.06117 Eigenvalues --- 0.06361 0.06717 0.07069 0.07484 0.07685 Eigenvalues --- 0.08386 0.08630 0.09255 0.09682 0.10155 Eigenvalues --- 0.10729 0.11568 0.13373 0.14523 0.15588 Eigenvalues --- 0.15764 0.17943 0.20776 0.24970 0.24988 Eigenvalues --- 0.25432 0.27454 0.29005 0.30610 0.30677 Eigenvalues --- 0.31291 0.31295 0.31430 0.31438 0.32038 Eigenvalues --- 0.32685 0.32693 0.33046 0.34049 0.34051 Eigenvalues --- 0.34154 0.36391 0.36813 0.42109 0.42136 Eigenvalues --- 0.42325 0.96208 0.962451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R6 D84 D80 D59 1 0.45049 0.43001 0.17985 -0.17223 -0.16663 D42 D92 D45 D56 D54 1 -0.16328 0.16113 -0.15755 -0.15625 -0.14986 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00095 0.00377 0.00386 -0.02698 2 R2 0.04622 -0.07614 0.00522 0.00498 3 R3 -0.03288 0.09629 -0.00013 0.00878 4 R4 0.00425 -0.00298 0.00124 0.01008 5 R5 0.01340 -0.02304 -0.00081 0.01208 6 R6 -0.16597 0.43001 -0.00178 0.01303 7 R7 -0.00156 0.00013 -0.00108 0.01659 8 R8 -0.00104 -0.00111 0.00020 0.01788 9 R9 0.00533 -0.00069 -0.00134 0.02065 10 R10 -0.00174 -0.00857 -0.00226 0.02579 11 R11 -0.00409 -0.00500 0.00101 0.02948 12 R12 0.01762 -0.02331 -0.00020 0.03162 13 R13 -0.00038 0.00027 0.00130 0.03342 14 R14 -0.00044 0.00078 -0.00099 0.03626 15 R15 0.42938 0.00289 -0.00056 0.03724 16 R16 0.00470 -0.00100 0.00143 0.04150 17 R17 0.00110 -0.00295 0.00143 0.04474 18 R18 0.00188 -0.00338 -0.00024 0.04950 19 R19 0.04748 -0.07993 -0.00109 0.05334 20 R20 -0.14194 0.45049 0.00272 0.06117 21 R21 -0.00084 0.00444 -0.00059 0.06361 22 R22 0.00715 -0.00930 -0.00041 0.06717 23 R23 0.05159 -0.10731 -0.00023 0.07069 24 R24 0.00589 -0.01523 -0.00079 0.07484 25 R25 0.00127 -0.00529 0.00121 0.07685 26 R26 0.00179 -0.00255 -0.00108 0.08386 27 A1 -0.00648 0.00364 0.00225 0.08630 28 A2 0.02397 -0.02527 -0.00114 0.09255 29 A3 -0.02191 0.01925 0.00002 0.09682 30 A4 -0.01336 0.01736 -0.00050 0.10155 31 A5 -0.05453 0.00701 -0.00057 0.10729 32 A6 0.09157 -0.06067 -0.00075 0.11568 33 A7 0.00164 0.02618 0.00079 0.13373 34 A8 -0.02434 -0.02965 0.00018 0.14523 35 A9 0.08180 -0.02341 0.00022 0.15588 36 A10 0.00028 -0.02632 0.00033 0.15764 37 A11 0.00498 0.00971 0.00007 0.17943 38 A12 -0.01503 0.01866 -0.00094 0.20776 39 A13 0.00152 -0.00790 0.00055 0.24970 40 A14 0.00119 -0.01109 0.00060 0.24988 41 A15 0.00763 0.01385 -0.00050 0.25432 42 A16 0.00588 -0.00984 0.00165 0.27454 43 A17 0.00330 0.00255 -0.00059 0.29005 44 A18 -0.01444 0.01760 -0.00099 0.30610 45 A19 0.00048 -0.00623 0.00027 0.30677 46 A20 0.00184 -0.00742 0.00115 0.31291 47 A21 0.00370 0.00255 -0.00101 0.31295 48 A22 0.00569 -0.01391 -0.00135 0.31430 49 A23 -0.07503 0.06649 0.00030 0.31438 50 A24 0.00515 -0.00899 -0.00649 0.32038 51 A25 -0.00326 0.00447 0.00007 0.32685 52 A26 -0.00206 0.00426 -0.00180 0.32693 53 A27 -0.00064 0.01781 -0.00136 0.33046 54 A28 -0.04171 0.00954 -0.00050 0.34049 55 A29 0.10390 -0.05053 -0.00055 0.34051 56 A30 -0.01647 0.02070 0.00113 0.34154 57 A31 -0.01850 -0.01538 -0.00401 0.36391 58 A32 0.06683 -0.05997 -0.00548 0.36813 59 A33 -0.01831 0.01723 0.00207 0.42109 60 A34 0.02186 -0.02254 -0.01293 0.42136 61 A35 -0.00797 0.00386 -0.00745 0.42325 62 A36 0.07672 -0.05554 -0.00025 0.96208 63 A37 0.10435 -0.10495 -0.00399 0.96245 64 A38 -0.01537 0.00218 0.000001000.00000 65 A39 -0.02836 0.02467 0.000001000.00000 66 A40 -0.00793 0.01579 0.000001000.00000 67 A41 -0.04478 0.03758 0.000001000.00000 68 A42 0.00394 -0.01567 0.000001000.00000 69 A43 0.08406 -0.10261 0.000001000.00000 70 A44 0.07536 -0.03855 0.000001000.00000 71 A45 -0.04155 0.03103 0.000001000.00000 72 A46 -0.00842 0.01709 0.000001000.00000 73 A47 -0.02602 0.02612 0.000001000.00000 74 A48 -0.01907 0.02106 0.000001000.00000 75 A49 0.00541 -0.00892 0.000001000.00000 76 A50 -0.00339 0.00418 0.000001000.00000 77 A51 -0.00241 0.00425 0.000001000.00000 78 D1 -0.00332 0.01000 0.000001000.00000 79 D2 0.15603 -0.11841 0.000001000.00000 80 D3 0.02199 -0.05890 0.000001000.00000 81 D4 0.01935 0.02649 0.000001000.00000 82 D5 0.17870 -0.10193 0.000001000.00000 83 D6 0.04467 -0.04241 0.000001000.00000 84 D7 0.00131 0.02425 0.000001000.00000 85 D8 -0.02430 0.01677 0.000001000.00000 86 D9 -0.02475 0.01121 0.000001000.00000 87 D10 -0.05036 0.00373 0.000001000.00000 88 D11 -0.13960 0.03563 0.000001000.00000 89 D12 -0.13503 0.01613 0.000001000.00000 90 D13 -0.13240 0.05551 0.000001000.00000 91 D14 0.01721 -0.08606 0.000001000.00000 92 D15 0.02178 -0.10556 0.000001000.00000 93 D16 0.02440 -0.06617 0.000001000.00000 94 D17 -0.00065 -0.04606 0.000001000.00000 95 D18 0.00392 -0.06556 0.000001000.00000 96 D19 0.00655 -0.02617 0.000001000.00000 97 D20 -0.03827 -0.00532 0.000001000.00000 98 D21 -0.02756 -0.01294 0.000001000.00000 99 D22 -0.01829 -0.01139 0.000001000.00000 100 D23 -0.03429 -0.00898 0.000001000.00000 101 D24 -0.02358 -0.01660 0.000001000.00000 102 D25 -0.01431 -0.01505 0.000001000.00000 103 D26 -0.01719 0.00483 0.000001000.00000 104 D27 -0.00647 -0.00280 0.000001000.00000 105 D28 0.00280 -0.00125 0.000001000.00000 106 D29 -0.06209 0.07264 0.000001000.00000 107 D30 -0.05626 0.06113 0.000001000.00000 108 D31 -0.05833 0.07686 0.000001000.00000 109 D32 -0.05373 0.10121 0.000001000.00000 110 D33 -0.04790 0.08970 0.000001000.00000 111 D34 -0.04997 0.10543 0.000001000.00000 112 D35 -0.06076 0.10924 0.000001000.00000 113 D36 -0.05494 0.09773 0.000001000.00000 114 D37 -0.05700 0.11346 0.000001000.00000 115 D38 -0.08920 0.04065 0.000001000.00000 116 D39 -0.08025 0.02701 0.000001000.00000 117 D40 -0.07591 0.01628 0.000001000.00000 118 D41 0.04680 -0.02179 0.000001000.00000 119 D42 0.21735 -0.16328 0.000001000.00000 120 D43 0.07769 -0.06163 0.000001000.00000 121 D44 0.04814 -0.01606 0.000001000.00000 122 D45 0.21868 -0.15755 0.000001000.00000 123 D46 0.07903 -0.05590 0.000001000.00000 124 D47 0.04448 -0.00601 0.000001000.00000 125 D48 0.21502 -0.14749 0.000001000.00000 126 D49 0.07536 -0.04585 0.000001000.00000 127 D50 0.00248 -0.02398 0.000001000.00000 128 D51 0.00776 -0.01582 0.000001000.00000 129 D52 -0.00084 0.02646 0.000001000.00000 130 D53 -0.00898 0.01638 0.000001000.00000 131 D54 0.18213 -0.14986 0.000001000.00000 132 D55 0.00851 -0.00368 0.000001000.00000 133 D56 0.17247 -0.15625 0.000001000.00000 134 D57 -0.00287 0.01132 0.000001000.00000 135 D58 0.00185 -0.01406 0.000001000.00000 136 D59 0.16581 -0.16663 0.000001000.00000 137 D60 -0.00953 0.00094 0.000001000.00000 138 D61 -0.18662 0.13088 0.000001000.00000 139 D62 -0.16455 0.14151 0.000001000.00000 140 D63 -0.01351 -0.01455 0.000001000.00000 141 D64 0.00857 -0.00392 0.000001000.00000 142 D65 -0.02797 0.03441 0.000001000.00000 143 D66 -0.00589 0.04505 0.000001000.00000 144 D67 -0.01764 -0.03002 0.000001000.00000 145 D68 0.00126 -0.03140 0.000001000.00000 146 D69 0.00457 -0.03239 0.000001000.00000 147 D70 0.00401 -0.02564 0.000001000.00000 148 D71 0.02291 -0.02702 0.000001000.00000 149 D72 0.02622 -0.02801 0.000001000.00000 150 D73 0.00240 -0.02618 0.000001000.00000 151 D74 0.02130 -0.02756 0.000001000.00000 152 D75 0.02461 -0.02854 0.000001000.00000 153 D76 0.00780 0.01675 0.000001000.00000 154 D77 0.10482 -0.11704 0.000001000.00000 155 D78 -0.07500 0.05974 0.000001000.00000 156 D79 0.08514 -0.03844 0.000001000.00000 157 D80 0.18216 -0.17223 0.000001000.00000 158 D81 0.00235 0.00454 0.000001000.00000 159 D82 -0.09701 0.13687 0.000001000.00000 160 D83 0.00001 0.00308 0.000001000.00000 161 D84 -0.17980 0.17985 0.000001000.00000 162 D85 -0.15470 0.10554 0.000001000.00000 163 D86 0.04513 -0.09223 0.000001000.00000 164 D87 -0.03416 0.00834 0.000001000.00000 165 D88 -0.02392 0.02116 0.000001000.00000 166 D89 -0.00114 -0.01892 0.000001000.00000 167 D90 0.00910 -0.00610 0.000001000.00000 168 D91 -0.17468 0.14831 0.000001000.00000 169 D92 -0.16444 0.16113 0.000001000.00000 RFO step: Lambda0=5.413978623D-04 Lambda=-4.74095742D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.952 Iteration 1 RMS(Cart)= 0.04091533 RMS(Int)= 0.00346621 Iteration 2 RMS(Cart)= 0.00337827 RMS(Int)= 0.00051694 Iteration 3 RMS(Cart)= 0.00000635 RMS(Int)= 0.00051690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08067 -0.00067 0.00000 -0.00428 -0.00428 2.07639 R2 2.63899 -0.00735 0.00000 -0.01384 -0.01391 2.62508 R3 2.64815 -0.00169 0.00000 -0.02405 -0.02390 2.62425 R4 2.08332 -0.00103 0.00000 -0.00577 -0.00577 2.07754 R5 2.82739 -0.00420 0.00000 -0.02062 -0.02054 2.80684 R6 4.12762 0.00161 0.00000 -0.05323 -0.05387 4.07375 R7 2.12700 0.00041 0.00000 0.00345 0.00345 2.13044 R8 2.12159 -0.00132 0.00000 -0.00849 -0.00849 2.11310 R9 2.87447 -0.00267 0.00000 -0.00803 -0.00745 2.86702 R10 2.11628 0.00077 0.00000 0.00585 0.00585 2.12213 R11 2.13132 -0.00012 0.00000 -0.00799 -0.00782 2.12351 R12 2.83265 -0.00398 0.00000 -0.02062 -0.02095 2.81170 R13 2.66949 -0.00492 0.00000 -0.01880 -0.01881 2.65067 R14 2.66818 -0.00477 0.00000 -0.01806 -0.01807 2.65011 R15 3.66924 0.00350 0.00000 0.24813 0.24840 3.91764 R16 2.08675 -0.00129 0.00000 -0.00680 -0.00680 2.07995 R17 2.82047 -0.00435 0.00000 -0.02446 -0.02446 2.79601 R18 2.30813 -0.00300 0.00000 -0.00538 -0.00538 2.30274 R19 2.63772 -0.00769 0.00000 -0.01946 -0.01925 2.61848 R20 4.09150 0.00332 0.00000 0.00856 0.00941 4.10091 R21 2.08149 -0.00068 0.00000 -0.00410 -0.00410 2.07739 R22 2.06633 -0.00115 0.00000 -0.00426 -0.00426 2.06207 R23 2.67350 -0.00976 0.00000 -0.02655 -0.02721 2.64629 R24 2.07108 -0.00099 0.00000 -0.00994 -0.01102 2.06005 R25 2.82012 -0.00430 0.00000 -0.02302 -0.02300 2.79712 R26 2.30740 -0.00271 0.00000 -0.00481 -0.00481 2.30259 A1 2.11093 0.00018 0.00000 0.00369 0.00380 2.11472 A2 2.10057 -0.00012 0.00000 0.00189 0.00211 2.10269 A3 2.05483 0.00005 0.00000 -0.00397 -0.00435 2.05047 A4 2.10009 0.00038 0.00000 0.00425 0.00470 2.10478 A5 2.05739 0.00011 0.00000 -0.01526 -0.01580 2.04159 A6 1.66675 -0.00052 0.00000 0.03410 0.03432 1.70107 A7 2.03684 -0.00020 0.00000 0.02028 0.02031 2.05714 A8 1.73190 -0.00044 0.00000 -0.07125 -0.07122 1.66068 A9 1.70918 0.00031 0.00000 0.01615 0.01619 1.72538 A10 1.86188 0.00010 0.00000 -0.00678 -0.00693 1.85496 A11 1.93982 -0.00002 0.00000 0.00955 0.00922 1.94904 A12 1.96283 -0.00008 0.00000 -0.00461 -0.00426 1.95857 A13 1.86105 0.00027 0.00000 0.00376 0.00393 1.86498 A14 1.91441 -0.00014 0.00000 -0.01598 -0.01642 1.89798 A15 1.92009 -0.00012 0.00000 0.01331 0.01338 1.93347 A16 1.93486 -0.00003 0.00000 -0.02258 -0.02318 1.91167 A17 1.88708 -0.00029 0.00000 0.02695 0.02880 1.91587 A18 1.96846 -0.00045 0.00000 -0.00601 -0.00683 1.96163 A19 1.86461 -0.00001 0.00000 -0.00322 -0.00353 1.86108 A20 1.91519 -0.00038 0.00000 -0.00789 -0.00739 1.90780 A21 1.88994 0.00121 0.00000 0.01445 0.01309 1.90304 A22 1.88796 -0.00242 0.00000 -0.01395 -0.01357 1.87439 A23 1.92955 -0.00069 0.00000 -0.04951 -0.04997 1.87958 A24 1.90052 0.00118 0.00000 0.00816 0.00759 1.90811 A25 2.02977 -0.00094 0.00000 -0.00642 -0.00737 2.02240 A26 2.35246 -0.00022 0.00000 0.00033 -0.00062 2.35185 A27 2.01684 -0.00002 0.00000 0.00937 0.00949 2.02634 A28 2.12576 0.00004 0.00000 -0.00592 -0.00587 2.11988 A29 1.59397 0.00016 0.00000 0.02985 0.02968 1.62366 A30 2.07654 0.00032 0.00000 0.00658 0.00602 2.08255 A31 1.77028 -0.00032 0.00000 -0.05383 -0.05315 1.71713 A32 1.68427 -0.00072 0.00000 -0.00364 -0.00402 1.68025 A33 2.06828 0.00059 0.00000 -0.00223 -0.00230 2.06599 A34 2.09754 -0.00044 0.00000 0.00115 0.00116 2.09870 A35 2.09945 -0.00008 0.00000 0.00229 0.00236 2.10181 A36 1.71990 -0.00058 0.00000 -0.01174 -0.01148 1.70842 A37 1.52391 -0.00017 0.00000 0.02142 0.02158 1.54549 A38 1.90679 0.00047 0.00000 -0.00271 -0.00325 1.90354 A39 2.10755 0.00012 0.00000 0.00935 0.00928 2.11683 A40 1.86676 0.00003 0.00000 -0.00110 -0.00097 1.86580 A41 2.20770 -0.00003 0.00000 -0.01223 -0.01227 2.19544 A42 1.84109 -0.00023 0.00000 -0.00395 -0.00435 1.83674 A43 1.49086 0.00015 0.00000 0.01851 0.01918 1.51004 A44 1.80734 0.00005 0.00000 0.01798 0.01795 1.82528 A45 2.20749 0.00036 0.00000 -0.00324 -0.00418 2.20331 A46 1.86831 0.00021 0.00000 -0.00320 -0.00295 1.86536 A47 2.11593 -0.00059 0.00000 -0.00864 -0.00867 2.10726 A48 1.75081 -0.00032 0.00000 -0.01905 -0.01977 1.73104 A49 1.90025 0.00100 0.00000 0.00894 0.00839 1.90864 A50 2.03051 -0.00092 0.00000 -0.00683 -0.00780 2.02271 A51 2.35149 -0.00004 0.00000 0.00094 -0.00003 2.35146 D1 -0.04628 0.00108 0.00000 0.08553 0.08539 0.03911 D2 -2.73320 0.00043 0.00000 0.05808 0.05769 -2.67550 D3 1.76997 0.00033 0.00000 0.02358 0.02360 1.79357 D4 -2.99225 0.00048 0.00000 0.07614 0.07602 -2.91622 D5 0.60402 -0.00018 0.00000 0.04868 0.04833 0.65235 D6 -1.17600 -0.00027 0.00000 0.01418 0.01424 -1.16176 D7 -2.87422 -0.00052 0.00000 -0.02555 -0.02590 -2.90013 D8 0.06575 -0.00014 0.00000 -0.01858 -0.01871 0.04705 D9 0.07296 0.00012 0.00000 -0.01600 -0.01640 0.05656 D10 3.01294 0.00050 0.00000 -0.00903 -0.00921 3.00373 D11 1.28567 0.00015 0.00000 -0.06104 -0.06065 1.22503 D12 -2.97534 0.00052 0.00000 -0.05548 -0.05518 -3.03053 D13 -0.81383 0.00030 0.00000 -0.03420 -0.03368 -0.84751 D14 -1.41770 -0.00063 0.00000 -0.08374 -0.08382 -1.50152 D15 0.60447 -0.00026 0.00000 -0.07819 -0.07836 0.52610 D16 2.76598 -0.00048 0.00000 -0.05691 -0.05686 2.70912 D17 3.04062 -0.00025 0.00000 -0.01616 -0.01597 3.02465 D18 -1.22040 0.00013 0.00000 -0.01060 -0.01051 -1.23091 D19 0.94111 -0.00010 0.00000 0.01067 0.01099 0.95211 D20 -1.00179 -0.00032 0.00000 -0.04034 -0.04020 -1.04198 D21 -3.10847 -0.00040 0.00000 -0.05254 -0.05224 3.12248 D22 0.94250 -0.00040 0.00000 -0.04745 -0.04712 0.89538 D23 1.12708 -0.00015 0.00000 -0.04267 -0.04296 1.08412 D24 -0.97960 -0.00023 0.00000 -0.05487 -0.05500 -1.03460 D25 3.07136 -0.00023 0.00000 -0.04978 -0.04988 3.02148 D26 -3.08206 -0.00038 0.00000 -0.03498 -0.03526 -3.11732 D27 1.09445 -0.00046 0.00000 -0.04718 -0.04730 1.04714 D28 -1.13777 -0.00046 0.00000 -0.04209 -0.04219 -1.17996 D29 2.51593 -0.00085 0.00000 -0.03995 -0.03958 2.47635 D30 -1.72881 -0.00105 0.00000 -0.04051 -0.04021 -1.76902 D31 0.36045 0.00000 0.00000 -0.00813 -0.00833 0.35211 D32 0.44703 -0.00083 0.00000 -0.01791 -0.01770 0.42933 D33 2.48547 -0.00103 0.00000 -0.01847 -0.01832 2.46715 D34 -1.70846 0.00002 0.00000 0.01391 0.01355 -1.69491 D35 -1.59482 -0.00101 0.00000 -0.02085 -0.02046 -1.61528 D36 0.44363 -0.00121 0.00000 -0.02141 -0.02109 0.42254 D37 2.53288 -0.00017 0.00000 0.01097 0.01079 2.54366 D38 1.89170 -0.00120 0.00000 -0.05315 -0.05116 1.84054 D39 -2.30809 -0.00139 0.00000 -0.06721 -0.06522 -2.37331 D40 -0.24632 -0.00121 0.00000 -0.07070 -0.06902 -0.31534 D41 3.03126 0.00068 0.00000 0.07225 0.07209 3.10335 D42 0.27073 -0.00036 0.00000 0.04207 0.04199 0.31271 D43 -1.44824 0.00039 0.00000 0.02825 0.02885 -1.41939 D44 0.86491 0.00132 0.00000 0.11186 0.11199 0.97690 D45 -1.89562 0.00028 0.00000 0.08168 0.08189 -1.81373 D46 2.66860 0.00103 0.00000 0.06786 0.06875 2.73735 D47 -1.16433 0.00085 0.00000 0.11187 0.11293 -1.05141 D48 2.35832 -0.00018 0.00000 0.08169 0.08283 2.44115 D49 0.63936 0.00056 0.00000 0.06787 0.06969 0.70905 D50 0.04303 -0.00006 0.00000 0.02515 0.02496 0.06799 D51 -3.07156 -0.00038 0.00000 -0.03919 -0.03925 -3.11082 D52 -0.03501 -0.00007 0.00000 -0.01572 -0.01556 -0.05058 D53 3.06712 0.00074 0.00000 0.04908 0.04905 3.11617 D54 -0.78352 0.00061 0.00000 0.06992 0.06894 -0.71458 D55 1.94144 0.00041 0.00000 -0.03341 -0.03377 1.90767 D56 -2.73671 -0.00012 0.00000 -0.01367 -0.01371 -2.75042 D57 -0.03473 0.00012 0.00000 -0.02549 -0.02547 -0.06020 D58 -1.23426 0.00080 0.00000 0.04775 0.04749 -1.18676 D59 0.37078 0.00027 0.00000 0.06749 0.06755 0.43833 D60 3.07276 0.00051 0.00000 0.05567 0.05579 3.12855 D61 -0.52478 0.00020 0.00000 -0.03238 -0.03208 -0.55686 D62 2.81866 -0.00014 0.00000 -0.03922 -0.03915 2.77951 D63 3.01043 -0.00079 0.00000 -0.06401 -0.06374 2.94669 D64 0.07069 -0.00113 0.00000 -0.07085 -0.07081 -0.00012 D65 1.14427 -0.00006 0.00000 -0.00021 -0.00042 1.14385 D66 -1.79548 -0.00040 0.00000 -0.00706 -0.00748 -1.80296 D67 1.05479 -0.00010 0.00000 -0.04192 -0.04161 1.01318 D68 -1.15541 -0.00050 0.00000 -0.04341 -0.04231 -1.19772 D69 3.01505 0.00007 0.00000 -0.03976 -0.03937 2.97568 D70 3.08669 -0.00013 0.00000 -0.03201 -0.03245 3.05423 D71 0.87648 -0.00052 0.00000 -0.03350 -0.03314 0.84334 D72 -1.23624 0.00004 0.00000 -0.02985 -0.03020 -1.26644 D73 -1.07827 -0.00010 0.00000 -0.04002 -0.03984 -1.11811 D74 2.99471 -0.00049 0.00000 -0.04152 -0.04053 2.95418 D75 0.88199 0.00007 0.00000 -0.03786 -0.03759 0.84440 D76 0.08456 0.00028 0.00000 0.04720 0.04679 0.13135 D77 1.75736 0.00043 0.00000 0.06694 0.06672 1.82408 D78 -1.83241 0.00024 0.00000 0.03000 0.02972 -1.80269 D79 1.92977 -0.00017 0.00000 0.03222 0.03199 1.96177 D80 -2.68061 -0.00003 0.00000 0.05197 0.05192 -2.62869 D81 0.01280 -0.00021 0.00000 0.01503 0.01492 0.02773 D82 -1.68412 0.00014 0.00000 0.02685 0.02680 -1.65731 D83 -0.01131 0.00028 0.00000 0.04659 0.04673 0.03542 D84 2.68210 0.00010 0.00000 0.00965 0.00973 2.69183 D85 -0.98224 -0.00111 0.00000 -0.04275 -0.04303 -1.02526 D86 2.66517 -0.00113 0.00000 -0.00255 -0.00290 2.66227 D87 -1.92722 0.00037 0.00000 -0.00200 -0.00160 -1.92883 D88 1.26415 -0.00064 0.00000 -0.08356 -0.08324 1.18091 D89 0.01313 0.00021 0.00000 0.00000 0.00002 0.01315 D90 -3.07868 -0.00079 0.00000 -0.08157 -0.08161 3.12289 D91 2.73502 0.00032 0.00000 -0.03302 -0.03324 2.70178 D92 -0.35679 -0.00068 0.00000 -0.11458 -0.11487 -0.47166 Item Value Threshold Converged? Maximum Force 0.009757 0.000450 NO RMS Force 0.001601 0.000300 NO Maximum Displacement 0.200561 0.001800 NO RMS Displacement 0.042047 0.001200 NO Predicted change in Energy=-2.779896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219544 -0.623086 0.300836 2 1 0 -2.181009 -1.143544 0.410490 3 6 0 -0.089422 -1.289357 -0.155895 4 1 0 -0.144741 -2.346552 -0.452428 5 6 0 1.227677 -0.758451 0.279488 6 1 0 1.312314 -0.986868 1.380238 7 1 0 2.073486 -1.286047 -0.227105 8 6 0 1.334612 0.742166 0.083275 9 1 0 1.897492 1.194103 0.943513 10 8 0 -2.330948 0.043796 -2.684536 11 1 0 1.931338 0.962836 -0.842981 12 1 0 0.007938 2.490761 -0.137124 13 6 0 -1.437526 -1.031454 -2.569936 14 6 0 0.002588 1.395288 -0.030521 15 6 0 -1.152832 0.760705 0.396445 16 1 0 -2.055678 1.344023 0.626847 17 6 0 -0.107047 -0.522161 -2.170415 18 1 0 0.801107 -1.094378 -2.366735 19 6 0 -0.201807 0.874320 -2.127229 20 1 0 0.606975 1.581199 -2.313200 21 6 0 -1.601285 1.220643 -2.462531 22 8 0 -2.228923 2.261050 -2.553720 23 8 0 -1.908278 -2.137581 -2.769331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098779 0.000000 3 C 1.389134 2.171816 0.000000 4 H 2.166320 2.517586 1.099388 0.000000 5 C 2.451054 3.432870 1.485318 2.222903 0.000000 6 H 2.776284 3.628810 2.101445 2.707474 1.127382 7 H 3.400336 4.304365 2.164083 2.469003 1.118207 8 C 2.904300 4.002819 2.492421 3.466359 1.517164 9 H 3.664850 4.731055 3.365131 4.319214 2.168421 10 O 3.254595 3.318349 3.632596 3.933900 4.700302 11 H 3.708305 4.787424 3.102892 3.926154 2.172074 12 H 3.375584 4.277797 3.781419 4.849983 3.495527 13 C 2.907853 3.073803 2.776957 2.807956 3.911144 14 C 2.382695 3.377611 2.689146 3.768432 2.497106 15 C 1.388693 2.164142 2.374590 3.375186 2.826365 16 H 2.162157 2.500102 3.378393 4.293817 3.914266 17 C 2.711994 3.368754 2.155735 2.506253 2.799883 18 H 3.379508 4.075341 2.391416 2.475306 2.701352 19 C 3.028780 3.798556 2.929213 3.630735 3.240625 20 H 3.876625 4.755582 3.657735 4.410758 3.547008 21 C 3.343839 3.765595 3.729128 4.345908 4.408911 22 O 4.181576 4.514432 4.788781 5.476244 5.393750 23 O 3.491987 3.342717 3.295113 2.919208 4.586012 6 7 8 9 10 6 H 0.000000 7 H 1.803453 0.000000 8 C 2.161520 2.180806 0.000000 9 H 2.299956 2.748175 1.122983 0.000000 10 O 5.554999 5.215984 4.645947 5.689082 0.000000 11 H 3.021132 2.336018 1.123711 1.801718 4.733185 12 H 4.012193 4.305678 2.205952 2.533676 4.236429 13 C 4.813261 4.228579 4.227293 5.331020 1.402675 14 C 3.062726 3.393644 1.487886 2.140065 3.783612 15 C 3.177862 3.871323 2.507150 3.129153 3.375552 16 H 4.164616 4.969557 3.485939 3.968666 3.568140 17 C 3.851970 3.019056 2.959058 4.081702 2.351672 18 H 3.783213 2.496739 3.108065 4.170965 3.347567 19 C 4.249577 3.668053 2.695251 3.733467 2.352361 20 H 4.553455 3.837127 2.641311 3.524409 3.336599 21 C 5.303681 4.978410 3.915298 4.882958 1.402378 22 O 6.210101 6.042000 4.686100 5.513285 2.223452 23 O 5.377293 4.800258 5.191016 6.274490 2.223566 11 12 13 14 15 11 H 0.000000 12 H 2.555828 0.000000 13 C 4.278880 4.518179 0.000000 14 C 2.137097 1.100661 3.796266 0.000000 15 C 3.330036 2.150623 3.477398 1.385638 0.000000 16 H 4.266380 2.481365 4.030437 2.161301 1.099307 17 C 2.849967 3.636646 1.479585 2.875375 3.054207 18 H 2.798460 4.295754 2.248717 3.506275 3.859323 19 C 2.491473 2.572429 2.314080 2.170109 2.699312 20 H 2.073127 2.433404 3.327440 2.368643 3.333513 21 C 3.894718 3.100050 2.260596 2.918490 2.930255 22 O 4.681855 3.300947 3.386319 3.477890 3.480299 23 O 5.297742 5.658795 1.218558 4.861447 4.358085 16 17 18 19 20 16 H 0.000000 17 C 3.886449 0.000000 18 H 4.802973 1.091200 0.000000 19 C 3.352968 1.400358 2.222379 0.000000 20 H 3.973645 2.225834 2.683145 1.090134 0.000000 21 C 3.125052 2.314183 3.337661 1.480171 2.242479 22 O 3.314658 3.520731 4.524925 2.492813 2.926152 23 O 4.865935 2.492532 2.931062 3.520780 4.512636 21 22 23 21 C 0.000000 22 O 1.218480 0.000000 23 O 3.386155 4.415571 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829867 0.573086 1.461510 2 1 0 -0.280188 1.054046 2.282392 3 6 0 -1.268295 1.304010 0.364594 4 1 0 -1.040607 2.376183 0.279404 5 6 0 -2.460143 0.787991 -0.356093 6 1 0 -3.338720 0.945704 0.332543 7 1 0 -2.667006 1.374792 -1.285210 8 6 0 -2.345211 -0.692160 -0.668711 9 1 0 -3.347819 -1.181715 -0.541417 10 8 0 2.146071 0.069804 0.243771 11 1 0 -2.053394 -0.831834 -1.744843 12 1 0 -1.243414 -2.464002 0.047424 13 6 0 1.431965 1.163222 -0.268075 14 6 0 -1.348976 -1.378714 0.197296 15 6 0 -0.907352 -0.811145 1.381705 16 1 0 -0.456063 -1.437081 2.164660 17 6 0 0.257109 0.671558 -1.021170 18 1 0 -0.222685 1.284339 -1.786031 19 6 0 0.327177 -0.727041 -1.017285 20 1 0 -0.058361 -1.393767 -1.788796 21 6 0 1.524331 -1.095139 -0.228469 22 8 0 2.041763 -2.146832 0.104544 23 8 0 1.865144 2.264445 0.022693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2744747 0.8553143 0.6526778 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5958369382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.010917 0.000071 0.008294 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.479007470283E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007739678 -0.008346221 -0.001036286 2 1 -0.001298581 -0.000971880 0.000506182 3 6 0.000161411 -0.008284489 -0.000350273 4 1 0.000468323 -0.002403253 0.001257317 5 6 0.004350020 -0.001351725 0.001169782 6 1 0.001793595 -0.000705987 0.000295889 7 1 0.000424577 0.000097799 -0.002085950 8 6 0.003056293 0.001030852 -0.001801400 9 1 -0.000617452 0.000291401 0.001062556 10 8 -0.005035822 -0.000139441 -0.005237426 11 1 0.003085380 0.000229940 0.001427099 12 1 0.000682555 0.001830742 -0.000556295 13 6 -0.004096631 -0.007929770 0.004923802 14 6 0.002849747 0.009148486 0.000937701 15 6 -0.006145303 0.008252520 0.002296539 16 1 -0.001301638 0.000971069 0.000962022 17 6 0.008775540 -0.005252596 -0.002140204 18 1 0.001395298 -0.001200063 -0.000081324 19 6 0.006911291 0.005312964 -0.000016204 20 1 0.001054997 0.002491908 -0.001778743 21 6 -0.004561554 0.007555541 0.004753374 22 8 -0.002617448 0.006553350 -0.001765434 23 8 -0.001594918 -0.007181147 -0.002742722 ------------------------------------------------------------------- Cartesian Forces: Max 0.009148486 RMS 0.003900079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013813818 RMS 0.002784204 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 --- -0.02907 0.00227 0.00905 0.01015 0.01263 Eigenvalues --- 0.01409 0.01651 0.01787 0.02057 0.02572 Eigenvalues --- 0.02957 0.03140 0.03362 0.03627 0.03772 Eigenvalues --- 0.04161 0.04507 0.05016 0.05382 0.06178 Eigenvalues --- 0.06375 0.06669 0.07182 0.07400 0.07698 Eigenvalues --- 0.08356 0.08649 0.09218 0.09621 0.10128 Eigenvalues --- 0.10515 0.11457 0.13178 0.14479 0.15623 Eigenvalues --- 0.15786 0.18024 0.20759 0.24976 0.24995 Eigenvalues --- 0.25468 0.27463 0.29197 0.30596 0.30803 Eigenvalues --- 0.31292 0.31367 0.31431 0.31448 0.32371 Eigenvalues --- 0.32685 0.32731 0.33063 0.34049 0.34053 Eigenvalues --- 0.34314 0.36342 0.37132 0.42092 0.42216 Eigenvalues --- 0.44166 0.96209 0.964291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R6 D80 D92 D45 1 0.43016 0.42398 -0.17654 0.17281 -0.16752 D84 D59 D42 D48 D54 1 0.16496 -0.16413 -0.16301 -0.16097 -0.15930 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00166 0.00182 -0.00159 -0.02907 2 R2 0.04571 -0.08637 0.00286 0.00227 3 R3 -0.03348 0.08052 -0.00013 0.00905 4 R4 0.00439 -0.00518 0.00082 0.01015 5 R5 0.01270 -0.03076 -0.00069 0.01263 6 R6 -0.19438 0.42398 0.00058 0.01409 7 R7 -0.00157 -0.00121 -0.00083 0.01651 8 R8 -0.00169 -0.00199 0.00015 0.01787 9 R9 0.00679 -0.00967 -0.00093 0.02057 10 R10 -0.00110 -0.01016 -0.00132 0.02572 11 R11 -0.00515 -0.00495 0.00122 0.02957 12 R12 0.01705 -0.03007 0.00018 0.03140 13 R13 -0.00178 -0.00902 -0.00043 0.03362 14 R14 -0.00155 -0.00907 -0.00084 0.03627 15 R15 0.41132 -0.05384 -0.00033 0.03772 16 R16 0.00455 -0.00300 0.00060 0.04161 17 R17 0.00028 -0.01464 0.00127 0.04507 18 R18 0.00107 -0.00696 -0.00155 0.05016 19 R19 0.04649 -0.08970 -0.00062 0.05382 20 R20 -0.16336 0.43016 0.00072 0.06178 21 R21 -0.00159 0.00225 -0.00269 0.06375 22 R22 0.00785 -0.01140 -0.00180 0.06669 23 R23 0.04781 -0.11849 -0.00015 0.07182 24 R24 0.00388 -0.01696 0.00015 0.07400 25 R25 0.00083 -0.01740 -0.00081 0.07698 26 R26 0.00106 -0.00592 -0.00016 0.08356 27 A1 -0.00549 0.00301 0.00117 0.08649 28 A2 0.02493 -0.02653 -0.00057 0.09218 29 A3 -0.02142 0.02034 0.00073 0.09621 30 A4 -0.01067 0.01354 -0.00101 0.10128 31 A5 -0.05489 0.00852 0.00090 0.10515 32 A6 0.08856 -0.06580 0.00210 0.11457 33 A7 0.00520 0.02080 0.00030 0.13178 34 A8 -0.01867 -0.01759 -0.00060 0.14479 35 A9 0.07520 -0.01790 -0.00001 0.15623 36 A10 0.00129 -0.02433 -0.00043 0.15786 37 A11 0.00308 0.00713 0.00092 0.18024 38 A12 -0.01381 0.01714 0.00314 0.20759 39 A13 0.00240 -0.00778 -0.00081 0.24976 40 A14 -0.00122 -0.00495 -0.00132 0.24995 41 A15 0.00859 0.00961 -0.00085 0.25468 42 A16 0.00130 -0.00339 -0.00148 0.27463 43 A17 0.01102 -0.00718 0.00033 0.29197 44 A18 -0.01549 0.01741 0.00050 0.30596 45 A19 -0.00078 -0.00334 -0.00112 0.30803 46 A20 0.00200 -0.00401 0.00026 0.31292 47 A21 0.00271 -0.00058 0.00099 0.31367 48 A22 0.00511 -0.02016 -0.00003 0.31431 49 A23 -0.08010 0.07551 0.00077 0.31448 50 A24 0.00503 -0.00405 0.00833 0.32371 51 A25 -0.00280 0.00037 -0.00015 0.32685 52 A26 -0.00223 0.00407 0.00382 0.32731 53 A27 0.00309 0.01458 0.00238 0.33063 54 A28 -0.04382 0.01151 0.00002 0.34049 55 A29 0.09944 -0.05307 0.00038 0.34053 56 A30 -0.01213 0.01370 -0.00774 0.34314 57 A31 -0.01252 -0.00516 0.00305 0.36342 58 A32 0.06209 -0.05430 0.01056 0.37132 59 A33 -0.01875 0.01907 0.00222 0.42092 60 A34 0.02310 -0.02378 0.00094 0.42216 61 A35 -0.00616 0.00251 0.02920 0.44166 62 A36 0.07246 -0.04836 0.00016 0.96209 63 A37 0.10329 -0.10559 0.01087 0.96429 64 A38 -0.01271 0.00234 0.000001000.00000 65 A39 -0.02704 0.02292 0.000001000.00000 66 A40 -0.00718 0.01346 0.000001000.00000 67 A41 -0.04716 0.04015 0.000001000.00000 68 A42 0.00553 -0.01487 0.000001000.00000 69 A43 0.08827 -0.10212 0.000001000.00000 70 A44 0.07040 -0.03962 0.000001000.00000 71 A45 -0.04500 0.03360 0.000001000.00000 72 A46 -0.00886 0.01705 0.000001000.00000 73 A47 -0.02882 0.02927 0.000001000.00000 74 A48 -0.02414 0.02735 0.000001000.00000 75 A49 0.00583 -0.00523 0.000001000.00000 76 A50 -0.00313 0.00143 0.000001000.00000 77 A51 -0.00264 0.00416 0.000001000.00000 78 D1 0.00502 -0.00718 0.000001000.00000 79 D2 0.15730 -0.12098 0.000001000.00000 80 D3 0.03569 -0.06594 0.000001000.00000 81 D4 0.01432 0.01484 0.000001000.00000 82 D5 0.16661 -0.09896 0.000001000.00000 83 D6 0.04499 -0.04392 0.000001000.00000 84 D7 -0.01308 0.03253 0.000001000.00000 85 D8 -0.02429 0.02022 0.000001000.00000 86 D9 -0.02568 0.01393 0.000001000.00000 87 D10 -0.03689 0.00163 0.000001000.00000 88 D11 -0.12444 0.03745 0.000001000.00000 89 D12 -0.11921 0.01759 0.000001000.00000 90 D13 -0.11607 0.04914 0.000001000.00000 91 D14 0.02704 -0.07145 0.000001000.00000 92 D15 0.03227 -0.09131 0.000001000.00000 93 D16 0.03541 -0.05976 0.000001000.00000 94 D17 0.00469 -0.04625 0.000001000.00000 95 D18 0.00992 -0.06611 0.000001000.00000 96 D19 0.01306 -0.03456 0.000001000.00000 97 D20 -0.03463 0.00241 0.000001000.00000 98 D21 -0.02642 -0.00261 0.000001000.00000 99 D22 -0.01538 -0.00267 0.000001000.00000 100 D23 -0.03290 0.00027 0.000001000.00000 101 D24 -0.02470 -0.00475 0.000001000.00000 102 D25 -0.01366 -0.00481 0.000001000.00000 103 D26 -0.01749 0.01424 0.000001000.00000 104 D27 -0.00929 0.00923 0.000001000.00000 105 D28 0.00176 0.00917 0.000001000.00000 106 D29 -0.07135 0.08444 0.000001000.00000 107 D30 -0.06517 0.07428 0.000001000.00000 108 D31 -0.06441 0.08023 0.000001000.00000 109 D32 -0.06399 0.10739 0.000001000.00000 110 D33 -0.05780 0.09723 0.000001000.00000 111 D34 -0.05704 0.10319 0.000001000.00000 112 D35 -0.07112 0.11429 0.000001000.00000 113 D36 -0.06493 0.10412 0.000001000.00000 114 D37 -0.06417 0.11008 0.000001000.00000 115 D38 -0.08529 0.04605 0.000001000.00000 116 D39 -0.07829 0.03626 0.000001000.00000 117 D40 -0.07496 0.02940 0.000001000.00000 118 D41 0.04551 -0.03656 0.000001000.00000 119 D42 0.21171 -0.16301 0.000001000.00000 120 D43 0.08252 -0.06722 0.000001000.00000 121 D44 0.05281 -0.04108 0.000001000.00000 122 D45 0.21900 -0.16752 0.000001000.00000 123 D46 0.08981 -0.07173 0.000001000.00000 124 D47 0.05112 -0.03452 0.000001000.00000 125 D48 0.21731 -0.16097 0.000001000.00000 126 D49 0.08812 -0.06518 0.000001000.00000 127 D50 0.00097 -0.01625 0.000001000.00000 128 D51 0.00094 -0.00736 0.000001000.00000 129 D52 0.00100 0.01466 0.000001000.00000 130 D53 -0.00082 0.00248 0.000001000.00000 131 D54 0.18578 -0.15930 0.000001000.00000 132 D55 0.01031 -0.00230 0.000001000.00000 133 D56 0.17246 -0.15304 0.000001000.00000 134 D57 -0.00204 0.01017 0.000001000.00000 135 D58 0.01030 -0.01339 0.000001000.00000 136 D59 0.17246 -0.16413 0.000001000.00000 137 D60 -0.00204 -0.00092 0.000001000.00000 138 D61 -0.17687 0.12633 0.000001000.00000 139 D62 -0.16901 0.14169 0.000001000.00000 140 D63 -0.00815 -0.00423 0.000001000.00000 141 D64 -0.00029 0.01112 0.000001000.00000 142 D65 -0.02793 0.03121 0.000001000.00000 143 D66 -0.02007 0.04656 0.000001000.00000 144 D67 -0.01579 -0.01944 0.000001000.00000 145 D68 0.00451 -0.02258 0.000001000.00000 146 D69 0.00488 -0.02233 0.000001000.00000 147 D70 0.00479 -0.01548 0.000001000.00000 148 D71 0.02509 -0.01861 0.000001000.00000 149 D72 0.02546 -0.01836 0.000001000.00000 150 D73 0.00430 -0.01534 0.000001000.00000 151 D74 0.02460 -0.01848 0.000001000.00000 152 D75 0.02497 -0.01823 0.000001000.00000 153 D76 0.00648 0.00261 0.000001000.00000 154 D77 0.10843 -0.12859 0.000001000.00000 155 D78 -0.07122 0.04647 0.000001000.00000 156 D79 0.08030 -0.04534 0.000001000.00000 157 D80 0.18225 -0.17654 0.000001000.00000 158 D81 0.00259 -0.00148 0.000001000.00000 159 D82 -0.09688 0.12110 0.000001000.00000 160 D83 0.00507 -0.01010 0.000001000.00000 161 D84 -0.17459 0.16496 0.000001000.00000 162 D85 -0.15520 0.11018 0.000001000.00000 163 D86 0.04305 -0.08412 0.000001000.00000 164 D87 -0.03519 0.01913 0.000001000.00000 165 D88 -0.03285 0.03445 0.000001000.00000 166 D89 -0.00247 -0.00764 0.000001000.00000 167 D90 -0.00014 0.00769 0.000001000.00000 168 D91 -0.17604 0.15749 0.000001000.00000 169 D92 -0.17370 0.17281 0.000001000.00000 RFO step: Lambda0=8.645904416D-05 Lambda=-4.69801401D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03588200 RMS(Int)= 0.00067090 Iteration 2 RMS(Cart)= 0.00072177 RMS(Int)= 0.00027515 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00027515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07639 0.00165 0.00000 0.00542 0.00542 2.08181 R2 2.62508 0.00894 0.00000 0.02117 0.02110 2.64618 R3 2.62425 0.01381 0.00000 0.04732 0.04737 2.67162 R4 2.07754 0.00195 0.00000 0.00555 0.00555 2.08309 R5 2.80684 0.00723 0.00000 0.01775 0.01769 2.82454 R6 4.07375 0.00195 0.00000 0.05664 0.05645 4.13019 R7 2.13044 0.00057 0.00000 0.00386 0.00386 2.13431 R8 2.11310 0.00122 0.00000 0.00200 0.00200 2.11510 R9 2.86702 0.00650 0.00000 0.02164 0.02181 2.88884 R10 2.12213 0.00062 0.00000 0.00425 0.00425 2.12638 R11 2.12351 0.00089 0.00000 -0.00072 -0.00067 2.12284 R12 2.81170 0.00618 0.00000 0.01640 0.01640 2.82810 R13 2.65067 0.00998 0.00000 0.02486 0.02503 2.67570 R14 2.65011 0.01016 0.00000 0.02577 0.02567 2.67578 R15 3.91764 0.00146 0.00000 0.16899 0.16907 4.08671 R16 2.07995 0.00188 0.00000 0.00500 0.00500 2.08495 R17 2.79601 0.00961 0.00000 0.03125 0.03146 2.82747 R18 2.30274 0.00758 0.00000 0.00880 0.00880 2.31155 R19 2.61848 0.00968 0.00000 0.01845 0.01855 2.63703 R20 4.10091 0.00210 0.00000 0.08845 0.08858 4.18949 R21 2.07739 0.00179 0.00000 0.00611 0.00611 2.08350 R22 2.06207 0.00181 0.00000 0.00485 0.00485 2.06692 R23 2.64629 0.01298 0.00000 0.02277 0.02258 2.66887 R24 2.06005 0.00283 0.00000 0.00644 0.00628 2.06633 R25 2.79712 0.00950 0.00000 0.03110 0.03087 2.82799 R26 2.30259 0.00708 0.00000 0.00834 0.00834 2.31093 A1 2.11472 0.00033 0.00000 -0.00094 -0.00097 2.11375 A2 2.10269 0.00073 0.00000 -0.00188 -0.00189 2.10079 A3 2.05047 -0.00096 0.00000 0.00492 0.00486 2.05533 A4 2.10478 -0.00026 0.00000 0.00650 0.00618 2.11097 A5 2.04159 0.00040 0.00000 0.00245 0.00224 2.04383 A6 1.70107 0.00029 0.00000 0.00704 0.00693 1.70800 A7 2.05714 0.00017 0.00000 0.01213 0.01126 2.06841 A8 1.66068 0.00107 0.00000 -0.03305 -0.03264 1.62804 A9 1.72538 -0.00215 0.00000 -0.02407 -0.02424 1.70114 A10 1.85496 0.00003 0.00000 -0.00237 -0.00245 1.85251 A11 1.94904 -0.00046 0.00000 0.00319 0.00319 1.95223 A12 1.95857 0.00133 0.00000 0.00677 0.00678 1.96535 A13 1.86498 0.00016 0.00000 -0.00216 -0.00214 1.86284 A14 1.89798 -0.00069 0.00000 -0.01300 -0.01287 1.88511 A15 1.93347 -0.00043 0.00000 0.00611 0.00592 1.93939 A16 1.91167 -0.00033 0.00000 -0.01703 -0.01711 1.89457 A17 1.91587 -0.00050 0.00000 0.01579 0.01585 1.93172 A18 1.96163 0.00147 0.00000 0.01209 0.01203 1.97367 A19 1.86108 -0.00002 0.00000 -0.00672 -0.00663 1.85444 A20 1.90780 -0.00060 0.00000 -0.01164 -0.01140 1.89640 A21 1.90304 -0.00009 0.00000 0.00651 0.00580 1.90883 A22 1.87439 0.00419 0.00000 0.01770 0.01692 1.89131 A23 1.87958 0.00012 0.00000 -0.02805 -0.02821 1.85137 A24 1.90811 -0.00293 0.00000 -0.01258 -0.01318 1.89493 A25 2.02240 0.00263 0.00000 0.01192 0.01167 2.03408 A26 2.35185 0.00037 0.00000 0.00257 0.00232 2.35417 A27 2.02634 0.00012 0.00000 0.00376 0.00320 2.02954 A28 2.11988 -0.00011 0.00000 -0.00148 -0.00170 2.11818 A29 1.62366 -0.00136 0.00000 -0.00132 -0.00175 1.62191 A30 2.08255 0.00021 0.00000 0.01765 0.01665 2.09921 A31 1.71713 0.00075 0.00000 -0.03289 -0.03233 1.68481 A32 1.68025 -0.00002 0.00000 -0.02323 -0.02326 1.65699 A33 2.06599 -0.00070 0.00000 0.00039 0.00049 2.06648 A34 2.09870 0.00042 0.00000 -0.00058 -0.00071 2.09799 A35 2.10181 0.00037 0.00000 0.00217 0.00212 2.10393 A36 1.70842 -0.00110 0.00000 -0.02574 -0.02510 1.68332 A37 1.54549 0.00006 0.00000 -0.00772 -0.00750 1.53800 A38 1.90354 0.00056 0.00000 -0.00166 -0.00227 1.90127 A39 2.11683 -0.00009 0.00000 0.01094 0.01069 2.12751 A40 1.86580 0.00095 0.00000 0.00644 0.00607 1.87186 A41 2.19544 -0.00069 0.00000 -0.00055 -0.00063 2.19480 A42 1.83674 0.00060 0.00000 -0.00050 -0.00089 1.83585 A43 1.51004 -0.00004 0.00000 -0.01575 -0.01551 1.49453 A44 1.82528 -0.00072 0.00000 -0.00068 -0.00035 1.82493 A45 2.20331 -0.00046 0.00000 0.00661 0.00651 2.20982 A46 1.86536 0.00065 0.00000 0.00349 0.00325 1.86861 A47 2.10726 -0.00018 0.00000 -0.00130 -0.00120 2.10606 A48 1.73104 -0.00009 0.00000 -0.01508 -0.01516 1.71588 A49 1.90864 -0.00276 0.00000 -0.01111 -0.01212 1.89652 A50 2.02271 0.00233 0.00000 0.00927 0.00958 2.03229 A51 2.35146 0.00047 0.00000 0.00261 0.00292 2.35438 D1 0.03911 -0.00022 0.00000 0.05237 0.05226 0.09137 D2 -2.67550 -0.00104 0.00000 -0.00405 -0.00419 -2.67969 D3 1.79357 0.00117 0.00000 0.01913 0.01930 1.81287 D4 -2.91622 -0.00090 0.00000 0.03993 0.03998 -2.87624 D5 0.65235 -0.00173 0.00000 -0.01649 -0.01646 0.63588 D6 -1.16176 0.00048 0.00000 0.00669 0.00702 -1.15474 D7 -2.90013 -0.00064 0.00000 -0.02107 -0.02104 -2.92117 D8 0.04705 -0.00007 0.00000 -0.00942 -0.00954 0.03751 D9 0.05656 0.00001 0.00000 -0.00862 -0.00877 0.04779 D10 3.00373 0.00057 0.00000 0.00303 0.00274 3.00647 D11 1.22503 0.00114 0.00000 0.01403 0.01417 1.23920 D12 -3.03053 0.00111 0.00000 0.01172 0.01183 -3.01870 D13 -0.84751 0.00121 0.00000 0.02754 0.02759 -0.81992 D14 -1.50152 0.00044 0.00000 -0.03948 -0.03965 -1.54118 D15 0.52610 0.00042 0.00000 -0.04179 -0.04199 0.48412 D16 2.70912 0.00052 0.00000 -0.02597 -0.02623 2.68289 D17 3.02465 0.00038 0.00000 0.00940 0.00927 3.03391 D18 -1.23091 0.00035 0.00000 0.00708 0.00693 -1.22398 D19 0.95211 0.00046 0.00000 0.02291 0.02269 0.97480 D20 -1.04198 0.00025 0.00000 -0.04514 -0.04506 -1.08704 D21 3.12248 0.00038 0.00000 -0.05366 -0.05378 3.06870 D22 0.89538 0.00097 0.00000 -0.04946 -0.04950 0.84588 D23 1.08412 0.00025 0.00000 -0.04409 -0.04421 1.03991 D24 -1.03460 0.00039 0.00000 -0.05261 -0.05294 -1.08754 D25 3.02148 0.00098 0.00000 -0.04841 -0.04865 2.97283 D26 -3.11732 0.00027 0.00000 -0.04377 -0.04340 3.12247 D27 1.04714 0.00041 0.00000 -0.05229 -0.05212 0.99502 D28 -1.17996 0.00099 0.00000 -0.04809 -0.04784 -1.22780 D29 2.47635 -0.00037 0.00000 -0.02948 -0.02949 2.44686 D30 -1.76902 -0.00088 0.00000 -0.03837 -0.03847 -1.80749 D31 0.35211 -0.00036 0.00000 -0.01080 -0.01099 0.34112 D32 0.42933 -0.00075 0.00000 -0.02232 -0.02229 0.40704 D33 2.46715 -0.00127 0.00000 -0.03121 -0.03127 2.43588 D34 -1.69491 -0.00075 0.00000 -0.00364 -0.00379 -1.69870 D35 -1.61528 -0.00029 0.00000 -0.01541 -0.01536 -1.63064 D36 0.42254 -0.00081 0.00000 -0.02430 -0.02433 0.39820 D37 2.54366 -0.00029 0.00000 0.00327 0.00315 2.54681 D38 1.84054 0.00084 0.00000 -0.01505 -0.01460 1.82593 D39 -2.37331 0.00017 0.00000 -0.03070 -0.03037 -2.40368 D40 -0.31534 -0.00060 0.00000 -0.04472 -0.04444 -0.35978 D41 3.10335 0.00048 0.00000 0.05584 0.05573 -3.12411 D42 0.31271 -0.00025 0.00000 -0.00974 -0.00980 0.30291 D43 -1.41939 0.00064 0.00000 0.01878 0.01899 -1.40040 D44 0.97690 0.00034 0.00000 0.07759 0.07748 1.05438 D45 -1.81373 -0.00040 0.00000 0.01200 0.01195 -1.80179 D46 2.73735 0.00050 0.00000 0.04052 0.04074 2.77808 D47 -1.05141 0.00075 0.00000 0.08847 0.08852 -0.96288 D48 2.44115 0.00002 0.00000 0.02288 0.02299 2.46414 D49 0.70905 0.00091 0.00000 0.05140 0.05178 0.76082 D50 0.06799 -0.00141 0.00000 -0.06009 -0.06051 0.00748 D51 -3.11082 0.00018 0.00000 -0.01721 -0.01763 -3.12845 D52 -0.05058 0.00131 0.00000 0.07502 0.07535 0.02477 D53 3.11617 -0.00008 0.00000 0.04944 0.04993 -3.11709 D54 -0.71458 0.00031 0.00000 0.00256 0.00248 -0.71210 D55 1.90767 0.00152 0.00000 0.01177 0.01121 1.91889 D56 -2.75042 0.00090 0.00000 -0.01134 -0.01162 -2.76204 D57 -0.06020 0.00109 0.00000 0.02176 0.02171 -0.03849 D58 -1.18676 -0.00054 0.00000 -0.04273 -0.04310 -1.22986 D59 0.43833 -0.00116 0.00000 -0.06584 -0.06593 0.37240 D60 3.12855 -0.00098 0.00000 -0.03274 -0.03260 3.09595 D61 -0.55686 0.00119 0.00000 0.02464 0.02468 -0.53218 D62 2.77951 0.00062 0.00000 0.01328 0.01346 2.79297 D63 2.94669 0.00046 0.00000 -0.04013 -0.04062 2.90607 D64 -0.00012 -0.00011 0.00000 -0.05149 -0.05184 -0.05196 D65 1.14385 -0.00046 0.00000 0.00812 0.00773 1.15158 D66 -1.80296 -0.00103 0.00000 -0.00324 -0.00349 -1.80645 D67 1.01318 -0.00067 0.00000 -0.05169 -0.05154 0.96163 D68 -1.19772 -0.00025 0.00000 -0.05390 -0.05376 -1.25148 D69 2.97568 0.00000 0.00000 -0.04830 -0.04843 2.92725 D70 3.05423 -0.00071 0.00000 -0.05253 -0.05263 3.00161 D71 0.84334 -0.00030 0.00000 -0.05473 -0.05485 0.78849 D72 -1.26644 -0.00004 0.00000 -0.04913 -0.04952 -1.31596 D73 -1.11811 -0.00033 0.00000 -0.04692 -0.04671 -1.16482 D74 2.95418 0.00008 0.00000 -0.04913 -0.04893 2.90525 D75 0.84440 0.00033 0.00000 -0.04353 -0.04360 0.80080 D76 0.13135 0.00021 0.00000 0.05169 0.05151 0.18286 D77 1.82408 0.00046 0.00000 0.03336 0.03310 1.85718 D78 -1.80269 0.00050 0.00000 0.05125 0.05097 -1.75172 D79 1.96177 -0.00040 0.00000 0.02466 0.02481 1.98658 D80 -2.62869 -0.00015 0.00000 0.00633 0.00640 -2.62229 D81 0.02773 -0.00011 0.00000 0.02422 0.02427 0.05199 D82 -1.65731 0.00003 0.00000 0.06364 0.06366 -1.59365 D83 0.03542 0.00027 0.00000 0.04531 0.04525 0.08067 D84 2.69183 0.00031 0.00000 0.06320 0.06312 2.75495 D85 -1.02526 0.00048 0.00000 0.01154 0.01126 -1.01400 D86 2.66227 0.00024 0.00000 -0.01019 -0.01029 2.65198 D87 -1.92883 -0.00141 0.00000 -0.06301 -0.06231 -1.99114 D88 1.18091 0.00038 0.00000 -0.03056 -0.03012 1.15080 D89 0.01315 -0.00079 0.00000 -0.06248 -0.06217 -0.04902 D90 3.12289 0.00100 0.00000 -0.03003 -0.02997 3.09292 D91 2.70178 -0.00086 0.00000 -0.04323 -0.04309 2.65869 D92 -0.47166 0.00093 0.00000 -0.01078 -0.01090 -0.48256 Item Value Threshold Converged? Maximum Force 0.013814 0.000450 NO RMS Force 0.002784 0.000300 NO Maximum Displacement 0.150956 0.001800 NO RMS Displacement 0.035828 0.001200 NO Predicted change in Energy=-2.761907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237639 -0.602100 0.312435 2 1 0 -2.208796 -1.108150 0.432408 3 6 0 -0.111329 -1.297054 -0.145058 4 1 0 -0.188281 -2.345253 -0.477431 5 6 0 1.226023 -0.778033 0.274673 6 1 0 1.319692 -1.006460 1.376785 7 1 0 2.061966 -1.317239 -0.238367 8 6 0 1.352754 0.734549 0.093071 9 1 0 1.912364 1.155227 0.973987 10 8 0 -2.330954 0.000119 -2.734417 11 1 0 1.969144 0.974835 -0.814817 12 1 0 0.059592 2.518993 -0.157565 13 6 0 -1.419049 -1.073717 -2.592495 14 6 0 0.029505 1.426266 -0.008138 15 6 0 -1.148360 0.805482 0.409663 16 1 0 -2.045156 1.403481 0.641512 17 6 0 -0.089544 -0.519508 -2.187560 18 1 0 0.840483 -1.071897 -2.349543 19 6 0 -0.217472 0.886323 -2.144136 20 1 0 0.571527 1.619144 -2.334141 21 6 0 -1.646806 1.206856 -2.450392 22 8 0 -2.308805 2.233683 -2.503790 23 8 0 -1.854373 -2.194137 -2.819239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101647 0.000000 3 C 1.400298 2.183693 0.000000 4 H 2.182573 2.537856 1.102322 0.000000 5 C 2.470224 3.454249 1.494680 2.241003 0.000000 6 H 2.799337 3.654095 2.109093 2.739428 1.129427 7 H 3.420847 4.328170 2.175391 2.485472 1.119265 8 C 2.923164 4.024342 2.515484 3.490766 1.528707 9 H 3.667202 4.732879 3.370650 4.332746 2.167395 10 O 3.292614 3.357374 3.648858 3.896897 4.723581 11 H 3.747115 4.832140 3.152527 3.973827 2.193574 12 H 3.412467 4.318544 3.819894 4.881050 3.523886 13 C 2.948550 3.126487 2.783874 2.757733 3.912095 14 C 2.413025 3.409888 2.730395 3.806840 2.523999 15 C 1.413758 2.187928 2.409109 3.411132 2.857173 16 H 2.186946 2.525627 3.413395 4.330477 3.948947 17 C 2.752256 3.420813 2.185604 2.503525 2.803594 18 H 3.409607 4.127792 2.411721 2.486885 2.668615 19 C 3.048095 3.818622 2.962215 3.636185 3.271757 20 H 3.900175 4.777250 3.709796 4.443098 3.602878 21 C 3.327605 3.739736 3.733875 4.317100 4.429324 22 O 4.137655 4.449619 4.781069 5.437777 5.411590 23 O 3.566837 3.446476 3.315751 2.877979 4.589823 6 7 8 9 10 6 H 0.000000 7 H 1.804514 0.000000 8 C 2.163361 2.196057 0.000000 9 H 2.277367 2.757766 1.125232 0.000000 10 O 5.589490 5.221440 4.701465 5.752589 0.000000 11 H 3.024969 2.365273 1.123358 1.798773 4.808927 12 H 4.046097 4.328129 2.217956 2.563792 4.324304 13 C 4.822905 4.209357 4.262040 5.365286 1.415922 14 C 3.082329 3.422093 1.496564 2.140838 3.877919 15 C 3.210878 3.902829 2.522069 3.131903 3.454327 16 H 4.203646 5.004493 3.506287 3.979213 3.667151 17 C 3.863628 3.010767 2.975593 4.099725 2.364949 18 H 3.757586 2.451383 3.080914 4.141843 3.369770 19 C 4.282801 3.699118 2.737469 3.785657 2.366558 20 H 4.607008 3.903334 2.698922 3.599552 3.347515 21 C 5.324111 5.001909 3.961015 4.939304 1.415960 22 O 6.222812 6.069994 4.732664 5.574610 2.245549 23 O 5.393689 4.771536 5.229189 6.308337 2.247016 11 12 13 14 15 11 H 0.000000 12 H 2.542202 0.000000 13 C 4.340110 4.585066 0.000000 14 C 2.148654 1.103307 3.876483 0.000000 15 C 3.353634 2.171869 3.552128 1.395456 0.000000 16 H 4.291763 2.512540 4.121567 2.174117 1.102542 17 C 2.890619 3.657268 1.496230 2.924053 3.101976 18 H 2.796135 4.278907 2.272556 3.518619 3.885005 19 C 2.560510 2.586279 2.342343 2.216985 2.719371 20 H 2.162594 2.410247 3.358666 2.396096 3.338939 21 C 3.975428 3.144925 2.296319 2.970314 2.930779 22 O 4.768456 3.345965 3.426139 3.513958 3.445955 23 O 5.355312 5.741199 1.223217 4.955664 4.463405 16 17 18 19 20 16 H 0.000000 17 C 3.940298 0.000000 18 H 4.837439 1.093764 0.000000 19 C 3.371604 1.412307 2.235192 0.000000 20 H 3.968381 2.243285 2.704491 1.093456 0.000000 21 C 3.123654 2.339760 3.374831 1.496506 2.259313 22 O 3.263690 3.550378 4.568223 2.513644 2.950043 23 O 4.995603 2.513568 2.956735 3.553089 4.545483 21 22 23 21 C 0.000000 22 O 1.222894 0.000000 23 O 3.427227 4.462242 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815786 0.505983 1.500688 2 1 0 -0.255295 0.924171 2.351919 3 6 0 -1.231066 1.318589 0.438592 4 1 0 -0.934062 2.378855 0.386243 5 6 0 -2.437596 0.877099 -0.325240 6 1 0 -3.319197 1.031603 0.363609 7 1 0 -2.616988 1.516079 -1.226503 8 6 0 -2.385570 -0.603686 -0.701425 9 1 0 -3.414007 -1.041930 -0.573339 10 8 0 2.180083 0.042443 0.215695 11 1 0 -2.123654 -0.728320 -1.786690 12 1 0 -1.331174 -2.461258 -0.103927 13 6 0 1.462657 1.171431 -0.248548 14 6 0 -1.423459 -1.387998 0.134577 15 6 0 -0.945919 -0.893575 1.348990 16 1 0 -0.516851 -1.575387 2.101741 17 6 0 0.272416 0.695411 -1.020195 18 1 0 -0.230732 1.329415 -1.755859 19 6 0 0.327682 -0.715558 -1.047096 20 1 0 -0.058524 -1.368438 -1.834648 21 6 0 1.512631 -1.124266 -0.229548 22 8 0 1.996913 -2.193314 0.114072 23 8 0 1.921071 2.267699 0.041819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2471818 0.8429566 0.6412414 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.8202296201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.014367 0.000186 0.010403 Ang= -2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.485570426683E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010903960 0.002689475 -0.005598091 2 1 0.001337838 0.001387512 -0.000843726 3 6 -0.008829928 0.007474056 0.010074212 4 1 0.000810597 0.000354638 0.003844643 5 6 -0.004355103 0.003449228 -0.000873301 6 1 0.001246666 -0.000740895 -0.001360486 7 1 -0.001112397 0.001468718 -0.002121833 8 6 -0.004592708 -0.001584135 -0.000108605 9 1 -0.001230659 0.000266796 0.000058423 10 8 0.005818617 0.000220238 0.001872232 11 1 0.000610346 -0.001344572 0.000757768 12 1 0.000081266 -0.001438015 0.001729967 13 6 0.000671344 0.005431421 0.001757202 14 6 -0.006886451 -0.007190253 0.006599254 15 6 0.010373084 -0.004480804 -0.004929073 16 1 0.001372199 -0.001552969 -0.000499287 17 6 -0.006596496 0.014715051 -0.007565234 18 1 -0.001887335 -0.000039814 0.000521247 19 6 -0.004350957 -0.014993005 -0.006131736 20 1 -0.001345451 -0.000404919 0.001161294 21 6 0.001409580 -0.004404445 0.000749130 22 8 0.004028541 -0.007289017 -0.000570823 23 8 0.002523448 0.008005710 0.001476824 ------------------------------------------------------------------- Cartesian Forces: Max 0.014993005 RMS 0.004858803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016971849 RMS 0.003008219 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 --- -0.04425 -0.00171 0.00905 0.01042 0.01251 Eigenvalues --- 0.01492 0.01671 0.01785 0.02044 0.02545 Eigenvalues --- 0.02917 0.03110 0.03331 0.03567 0.03766 Eigenvalues --- 0.04152 0.04500 0.05024 0.05400 0.06208 Eigenvalues --- 0.06275 0.06666 0.07318 0.07503 0.07800 Eigenvalues --- 0.08414 0.08697 0.09345 0.09673 0.10231 Eigenvalues --- 0.10528 0.11541 0.13086 0.14525 0.15661 Eigenvalues --- 0.15819 0.18088 0.20819 0.25000 0.25020 Eigenvalues --- 0.25561 0.27577 0.29303 0.30649 0.30893 Eigenvalues --- 0.31293 0.31383 0.31431 0.31453 0.32506 Eigenvalues --- 0.32685 0.32778 0.33081 0.34050 0.34059 Eigenvalues --- 0.34446 0.36473 0.37669 0.42104 0.42275 Eigenvalues --- 0.48665 0.96209 0.968621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R6 D59 D84 D82 1 0.44286 0.41341 -0.21384 0.20197 0.16956 R15 R23 D56 D80 D42 1 0.15411 -0.13410 -0.13332 -0.13244 -0.12999 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00139 -0.00198 0.00947 -0.04425 2 R2 0.04717 -0.10133 0.00058 -0.00171 3 R3 -0.03143 0.05838 -0.00015 0.00905 4 R4 0.00486 -0.00728 0.00115 0.01042 5 R5 0.01416 -0.03750 -0.00045 0.01251 6 R6 -0.19614 0.41341 -0.00157 0.01492 7 R7 -0.00144 -0.00144 0.00188 0.01671 8 R8 -0.00151 -0.00399 0.00036 0.01785 9 R9 0.00884 -0.01678 -0.00107 0.02044 10 R10 -0.00090 -0.00638 -0.00149 0.02545 11 R11 -0.00532 -0.00804 0.00122 0.02917 12 R12 0.01749 -0.03890 -0.00037 0.03110 13 R13 0.00032 -0.02088 -0.00064 0.03331 14 R14 0.00080 -0.01996 0.00006 0.03567 15 R15 0.41398 0.15411 -0.00048 0.03766 16 R16 0.00496 -0.00621 0.00082 0.04152 17 R17 0.00205 -0.02600 -0.00064 0.04500 18 R18 0.00154 -0.01264 -0.00081 0.05024 19 R19 0.04732 -0.10513 -0.00088 0.05400 20 R20 -0.16081 0.44286 0.00160 0.06208 21 R21 -0.00129 -0.00164 -0.00262 0.06275 22 R22 0.00836 -0.01264 0.00032 0.06666 23 R23 0.04859 -0.13410 0.00028 0.07318 24 R24 0.00276 -0.01825 0.00061 0.07503 25 R25 0.00281 -0.02599 -0.00128 0.07800 26 R26 0.00151 -0.01156 0.00055 0.08414 27 A1 -0.00572 0.00380 0.00224 0.08697 28 A2 0.02467 -0.02760 0.00114 0.09345 29 A3 -0.02035 0.02279 0.00219 0.09673 30 A4 -0.00839 0.01273 -0.00017 0.10231 31 A5 -0.05114 0.01070 -0.00136 0.10528 32 A6 0.08753 -0.04030 -0.00044 0.11541 33 A7 0.00859 0.02349 0.00073 0.13086 34 A8 -0.01800 -0.04848 0.00003 0.14525 35 A9 0.07156 -0.03866 0.00015 0.15661 36 A10 0.00151 -0.02095 0.00066 0.15819 37 A11 0.00251 0.00936 0.00133 0.18088 38 A12 -0.01290 0.01672 -0.00118 0.20819 39 A13 0.00244 -0.00712 -0.00021 0.25000 40 A14 -0.00198 -0.01409 0.00070 0.25020 41 A15 0.00871 0.01199 -0.00015 0.25561 42 A16 -0.00026 -0.01797 0.00106 0.27577 43 A17 0.01453 0.00893 0.00041 0.29303 44 A18 -0.01529 0.01877 -0.00069 0.30649 45 A19 -0.00198 -0.00640 0.00048 0.30893 46 A20 0.00259 -0.01347 -0.00048 0.31293 47 A21 0.00099 0.00785 0.00028 0.31383 48 A22 0.00650 -0.02606 0.00024 0.31431 49 A23 -0.08077 0.02690 0.00052 0.31453 50 A24 0.00331 -0.00063 -0.00312 0.32506 51 A25 -0.00157 -0.00194 -0.00003 0.32685 52 A26 -0.00175 0.00214 -0.00234 0.32778 53 A27 0.00622 0.01129 -0.00142 0.33081 54 A28 -0.03974 0.00785 -0.00014 0.34050 55 A29 0.09742 -0.03629 -0.00088 0.34059 56 A30 -0.00860 0.02199 0.00204 0.34446 57 A31 -0.01121 -0.04199 -0.00081 0.36473 58 A32 0.05922 -0.06449 0.00774 0.37669 59 A33 -0.01862 0.01962 0.00274 0.42104 60 A34 0.02343 -0.02505 0.00096 0.42275 61 A35 -0.00600 0.00524 -0.03350 0.48665 62 A36 0.07014 -0.06293 -0.00018 0.96209 63 A37 0.10207 -0.08886 -0.01332 0.96862 64 A38 -0.01210 -0.00783 0.000001000.00000 65 A39 -0.02216 0.02590 0.000001000.00000 66 A40 -0.00591 0.01352 0.000001000.00000 67 A41 -0.04585 0.03411 0.000001000.00000 68 A42 0.00594 -0.01783 0.000001000.00000 69 A43 0.08802 -0.09607 0.000001000.00000 70 A44 0.06902 -0.02695 0.000001000.00000 71 A45 -0.04440 0.03453 0.000001000.00000 72 A46 -0.00863 0.01359 0.000001000.00000 73 A47 -0.02587 0.02146 0.000001000.00000 74 A48 -0.02444 0.00307 0.000001000.00000 75 A49 0.00445 -0.00288 0.000001000.00000 76 A50 -0.00217 -0.00217 0.000001000.00000 77 A51 -0.00228 0.00503 0.000001000.00000 78 D1 0.00736 0.04393 0.000001000.00000 79 D2 0.15692 -0.10022 0.000001000.00000 80 D3 0.03895 -0.03604 0.000001000.00000 81 D4 0.01397 0.05318 0.000001000.00000 82 D5 0.16353 -0.09097 0.000001000.00000 83 D6 0.04556 -0.02679 0.000001000.00000 84 D7 -0.01611 0.00554 0.000001000.00000 85 D8 -0.02414 0.00501 0.000001000.00000 86 D9 -0.02579 -0.00041 0.000001000.00000 87 D10 -0.03382 -0.00094 0.000001000.00000 88 D11 -0.12069 0.05120 0.000001000.00000 89 D12 -0.11559 0.03522 0.000001000.00000 90 D13 -0.11214 0.07223 0.000001000.00000 91 D14 0.02842 -0.08705 0.000001000.00000 92 D15 0.03352 -0.10303 0.000001000.00000 93 D16 0.03697 -0.06602 0.000001000.00000 94 D17 0.00692 -0.01395 0.000001000.00000 95 D18 0.01203 -0.02993 0.000001000.00000 96 D19 0.01548 0.00708 0.000001000.00000 97 D20 -0.03575 -0.05500 0.000001000.00000 98 D21 -0.02716 -0.06906 0.000001000.00000 99 D22 -0.01647 -0.06805 0.000001000.00000 100 D23 -0.03447 -0.05778 0.000001000.00000 101 D24 -0.02588 -0.07185 0.000001000.00000 102 D25 -0.01519 -0.07083 0.000001000.00000 103 D26 -0.01904 -0.04810 0.000001000.00000 104 D27 -0.01045 -0.06217 0.000001000.00000 105 D28 0.00025 -0.06115 0.000001000.00000 106 D29 -0.07321 0.02296 0.000001000.00000 107 D30 -0.06760 0.00970 0.000001000.00000 108 D31 -0.06647 0.04038 0.000001000.00000 109 D32 -0.06638 0.04794 0.000001000.00000 110 D33 -0.06077 0.03468 0.000001000.00000 111 D34 -0.05964 0.06536 0.000001000.00000 112 D35 -0.07301 0.05825 0.000001000.00000 113 D36 -0.06740 0.04500 0.000001000.00000 114 D37 -0.06627 0.07568 0.000001000.00000 115 D38 -0.08146 0.01130 0.000001000.00000 116 D39 -0.07526 -0.00911 0.000001000.00000 117 D40 -0.07279 -0.02445 0.000001000.00000 118 D41 0.04811 0.03166 0.000001000.00000 119 D42 0.21086 -0.12999 0.000001000.00000 120 D43 0.08577 -0.03246 0.000001000.00000 121 D44 0.05649 0.05164 0.000001000.00000 122 D45 0.21924 -0.11002 0.000001000.00000 123 D46 0.09415 -0.01248 0.000001000.00000 124 D47 0.05687 0.06243 0.000001000.00000 125 D48 0.21962 -0.09922 0.000001000.00000 126 D49 0.09453 -0.00169 0.000001000.00000 127 D50 -0.00294 -0.08875 0.000001000.00000 128 D51 -0.00006 -0.02499 0.000001000.00000 129 D52 0.00588 0.10376 0.000001000.00000 130 D53 0.00230 0.05718 0.000001000.00000 131 D54 0.18436 -0.12707 0.000001000.00000 132 D55 0.01169 0.00798 0.000001000.00000 133 D56 0.17367 -0.13332 0.000001000.00000 134 D57 -0.00057 0.03704 0.000001000.00000 135 D58 0.00806 -0.07255 0.000001000.00000 136 D59 0.17004 -0.21384 0.000001000.00000 137 D60 -0.00420 -0.04349 0.000001000.00000 138 D61 -0.17366 0.11880 0.000001000.00000 139 D62 -0.16879 0.12262 0.000001000.00000 140 D63 -0.00660 -0.04737 0.000001000.00000 141 D64 -0.00173 -0.04356 0.000001000.00000 142 D65 -0.02786 0.03695 0.000001000.00000 143 D66 -0.02299 0.04077 0.000001000.00000 144 D67 -0.01717 -0.07238 0.000001000.00000 145 D68 0.00364 -0.07936 0.000001000.00000 146 D69 0.00338 -0.07518 0.000001000.00000 147 D70 0.00287 -0.07138 0.000001000.00000 148 D71 0.02368 -0.07836 0.000001000.00000 149 D72 0.02342 -0.07419 0.000001000.00000 150 D73 0.00323 -0.06812 0.000001000.00000 151 D74 0.02404 -0.07510 0.000001000.00000 152 D75 0.02377 -0.07093 0.000001000.00000 153 D76 0.00832 0.06213 0.000001000.00000 154 D77 0.11128 -0.06393 0.000001000.00000 155 D78 -0.06821 0.09455 0.000001000.00000 156 D79 0.08026 -0.00639 0.000001000.00000 157 D80 0.18322 -0.13244 0.000001000.00000 158 D81 0.00372 0.02603 0.000001000.00000 159 D82 -0.09472 0.16956 0.000001000.00000 160 D83 0.00824 0.04350 0.000001000.00000 161 D84 -0.17126 0.20197 0.000001000.00000 162 D85 -0.15439 0.09639 0.000001000.00000 163 D86 0.04402 -0.08032 0.000001000.00000 164 D87 -0.03876 -0.05493 0.000001000.00000 165 D88 -0.03423 0.00396 0.000001000.00000 166 D89 -0.00584 -0.08108 0.000001000.00000 167 D90 -0.00131 -0.02219 0.000001000.00000 168 D91 -0.17883 0.07042 0.000001000.00000 169 D92 -0.17430 0.12931 0.000001000.00000 RFO step: Lambda0=1.939636125D-03 Lambda=-3.86395535D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.04815742 RMS(Int)= 0.00158265 Iteration 2 RMS(Cart)= 0.00166038 RMS(Int)= 0.00052861 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00052861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08181 -0.00191 0.00000 -0.00793 -0.00793 2.07388 R2 2.64618 -0.01505 0.00000 -0.00766 -0.00757 2.63861 R3 2.67162 -0.01000 0.00000 -0.07282 -0.07277 2.59885 R4 2.08309 -0.00155 0.00000 -0.00372 -0.00372 2.07937 R5 2.82454 -0.00608 0.00000 -0.00791 -0.00777 2.81676 R6 4.13019 0.00417 0.00000 -0.13479 -0.13526 3.99494 R7 2.13431 -0.00107 0.00000 -0.00288 -0.00288 2.13143 R8 2.11510 -0.00057 0.00000 -0.00187 -0.00187 2.11323 R9 2.88884 -0.00760 0.00000 -0.01708 -0.01665 2.87219 R10 2.12638 -0.00047 0.00000 0.00447 0.00447 2.13085 R11 2.12284 -0.00028 0.00000 -0.00034 -0.00013 2.12271 R12 2.82810 -0.00637 0.00000 -0.01016 -0.01024 2.81786 R13 2.67570 -0.00989 0.00000 -0.02295 -0.02279 2.65292 R14 2.67578 -0.00972 0.00000 -0.02189 -0.02195 2.65382 R15 4.08671 0.00001 0.00000 0.16205 0.16226 4.24897 R16 2.08495 -0.00166 0.00000 -0.00539 -0.00539 2.07956 R17 2.82747 -0.00862 0.00000 -0.02620 -0.02604 2.80143 R18 2.31155 -0.00850 0.00000 -0.00835 -0.00835 2.30319 R19 2.63703 -0.01317 0.00000 -0.00716 -0.00719 2.62984 R20 4.18949 0.00232 0.00000 -0.13611 -0.13570 4.05380 R21 2.08350 -0.00206 0.00000 -0.00858 -0.00858 2.07493 R22 2.06692 -0.00166 0.00000 -0.00096 -0.00096 2.06596 R23 2.66887 -0.01697 0.00000 0.00172 0.00103 2.66991 R24 2.06633 -0.00130 0.00000 0.00131 0.00073 2.06706 R25 2.82799 -0.00778 0.00000 -0.02050 -0.02069 2.80729 R26 2.31093 -0.00828 0.00000 -0.00850 -0.00850 2.30244 A1 2.11375 0.00005 0.00000 -0.00050 -0.00031 2.11344 A2 2.10079 -0.00073 0.00000 0.00388 0.00399 2.10478 A3 2.05533 0.00075 0.00000 -0.00335 -0.00367 2.05166 A4 2.11097 0.00044 0.00000 -0.01161 -0.01215 2.09882 A5 2.04383 0.00053 0.00000 0.01048 0.01058 2.05441 A6 1.70800 -0.00088 0.00000 0.04702 0.04742 1.75543 A7 2.06841 -0.00104 0.00000 -0.00932 -0.00914 2.05927 A8 1.62804 0.00097 0.00000 0.00200 0.00219 1.63023 A9 1.70114 0.00005 0.00000 -0.02187 -0.02310 1.67804 A10 1.85251 -0.00006 0.00000 0.01987 0.02062 1.87313 A11 1.95223 0.00033 0.00000 -0.00870 -0.00899 1.94324 A12 1.96535 -0.00034 0.00000 -0.00842 -0.00964 1.95572 A13 1.86284 0.00021 0.00000 0.00562 0.00551 1.86836 A14 1.88511 0.00005 0.00000 0.00629 0.00620 1.89131 A15 1.93939 -0.00015 0.00000 -0.01160 -0.01103 1.92835 A16 1.89457 0.00033 0.00000 0.00048 0.00070 1.89526 A17 1.93172 0.00005 0.00000 0.00156 0.00254 1.93426 A18 1.97367 -0.00158 0.00000 -0.00767 -0.00897 1.96470 A19 1.85444 -0.00005 0.00000 0.00571 0.00527 1.85971 A20 1.89640 0.00017 0.00000 -0.00269 -0.00234 1.89406 A21 1.90883 0.00117 0.00000 0.00333 0.00351 1.91234 A22 1.89131 -0.00447 0.00000 -0.00988 -0.01046 1.88085 A23 1.85137 -0.00014 0.00000 -0.05546 -0.05536 1.79601 A24 1.89493 0.00266 0.00000 0.01165 0.00969 1.90461 A25 2.03408 -0.00197 0.00000 -0.00843 -0.01017 2.02390 A26 2.35417 -0.00069 0.00000 -0.00387 -0.00560 2.34856 A27 2.02954 -0.00041 0.00000 -0.00912 -0.00893 2.02061 A28 2.11818 0.00000 0.00000 -0.00095 -0.00218 2.11601 A29 1.62191 0.00044 0.00000 0.03640 0.03628 1.65819 A30 2.09921 0.00042 0.00000 -0.00143 -0.00135 2.09785 A31 1.68481 0.00008 0.00000 -0.01339 -0.01291 1.67189 A32 1.65699 -0.00056 0.00000 0.01667 0.01649 1.67348 A33 2.06648 0.00163 0.00000 -0.00654 -0.00697 2.05950 A34 2.09799 -0.00127 0.00000 0.00411 0.00438 2.10237 A35 2.10393 -0.00033 0.00000 0.00258 0.00276 2.10669 A36 1.68332 -0.00026 0.00000 0.00687 0.00715 1.69047 A37 1.53800 -0.00016 0.00000 0.04906 0.04948 1.58748 A38 1.90127 -0.00027 0.00000 -0.01332 -0.01404 1.88723 A39 2.12751 -0.00041 0.00000 -0.00389 -0.00472 2.12279 A40 1.87186 -0.00022 0.00000 -0.00424 -0.00411 1.86776 A41 2.19480 0.00091 0.00000 -0.01269 -0.01317 2.18163 A42 1.83585 -0.00045 0.00000 0.00068 0.00021 1.83607 A43 1.49453 0.00004 0.00000 0.03372 0.03404 1.52858 A44 1.82493 0.00012 0.00000 0.02464 0.02525 1.85018 A45 2.20982 0.00079 0.00000 -0.00687 -0.00781 2.20200 A46 1.86861 -0.00017 0.00000 -0.01124 -0.01167 1.85694 A47 2.10606 -0.00046 0.00000 -0.01003 -0.01080 2.09526 A48 1.71588 -0.00026 0.00000 -0.02747 -0.02809 1.68779 A49 1.89652 0.00221 0.00000 0.01142 0.00924 1.90575 A50 2.03229 -0.00200 0.00000 -0.00997 -0.01107 2.02122 A51 2.35438 -0.00021 0.00000 -0.00148 -0.00263 2.35175 D1 0.09137 -0.00082 0.00000 0.00254 0.00287 0.09424 D2 -2.67969 -0.00041 0.00000 0.03533 0.03511 -2.64458 D3 1.81287 -0.00012 0.00000 0.03174 0.03201 1.84488 D4 -2.87624 -0.00118 0.00000 0.00197 0.00241 -2.87383 D5 0.63588 -0.00078 0.00000 0.03476 0.03465 0.67053 D6 -1.15474 -0.00048 0.00000 0.03117 0.03155 -1.12318 D7 -2.92117 -0.00011 0.00000 -0.01622 -0.01605 -2.93722 D8 0.03751 0.00007 0.00000 -0.01501 -0.01476 0.02275 D9 0.04779 0.00034 0.00000 -0.01610 -0.01604 0.03175 D10 3.00647 0.00051 0.00000 -0.01489 -0.01475 2.99172 D11 1.23920 0.00094 0.00000 0.03874 0.03908 1.27828 D12 -3.01870 0.00132 0.00000 0.05263 0.05311 -2.96558 D13 -0.81992 0.00111 0.00000 0.02329 0.02397 -0.79595 D14 -1.54118 0.00102 0.00000 0.07135 0.07136 -1.46981 D15 0.48412 0.00140 0.00000 0.08524 0.08539 0.56951 D16 2.68289 0.00119 0.00000 0.05590 0.05626 2.73915 D17 3.03391 0.00008 0.00000 0.08336 0.08347 3.11739 D18 -1.22398 0.00047 0.00000 0.09725 0.09750 -1.12647 D19 0.97480 0.00026 0.00000 0.06791 0.06837 1.04316 D20 -1.08704 -0.00040 0.00000 -0.04637 -0.04620 -1.13325 D21 3.06870 0.00004 0.00000 -0.04821 -0.04844 3.02025 D22 0.84588 -0.00081 0.00000 -0.05151 -0.05130 0.79458 D23 1.03991 0.00010 0.00000 -0.05063 -0.05017 0.98974 D24 -1.08754 0.00055 0.00000 -0.05246 -0.05241 -1.13994 D25 2.97283 -0.00031 0.00000 -0.05576 -0.05526 2.91757 D26 3.12247 -0.00077 0.00000 -0.06279 -0.06215 3.06032 D27 0.99502 -0.00032 0.00000 -0.06463 -0.06439 0.93063 D28 -1.22780 -0.00118 0.00000 -0.06793 -0.06725 -1.29504 D29 2.44686 -0.00120 0.00000 -0.09576 -0.09543 2.35143 D30 -1.80749 -0.00104 0.00000 -0.08772 -0.08722 -1.89471 D31 0.34112 -0.00062 0.00000 -0.08777 -0.08726 0.25386 D32 0.40704 -0.00095 0.00000 -0.11927 -0.11907 0.28797 D33 2.43588 -0.00079 0.00000 -0.11122 -0.11086 2.32502 D34 -1.69870 -0.00038 0.00000 -0.11128 -0.11090 -1.80960 D35 -1.63064 -0.00115 0.00000 -0.12332 -0.12322 -1.75386 D36 0.39820 -0.00098 0.00000 -0.11528 -0.11501 0.28319 D37 2.54681 -0.00057 0.00000 -0.11533 -0.11505 2.43176 D38 1.82593 -0.00095 0.00000 -0.03959 -0.03907 1.78686 D39 -2.40368 -0.00057 0.00000 -0.03489 -0.03381 -2.43749 D40 -0.35978 0.00020 0.00000 -0.03326 -0.03188 -0.39166 D41 -3.12411 -0.00089 0.00000 0.05813 0.05829 -3.06581 D42 0.30291 -0.00101 0.00000 0.10257 0.10266 0.40557 D43 -1.40040 -0.00063 0.00000 0.06041 0.06082 -1.33959 D44 1.05438 -0.00040 0.00000 0.06434 0.06473 1.11911 D45 -1.80179 -0.00052 0.00000 0.10877 0.10910 -1.69268 D46 2.77808 -0.00014 0.00000 0.06662 0.06726 2.84534 D47 -0.96288 -0.00108 0.00000 0.05722 0.05784 -0.90504 D48 2.46414 -0.00120 0.00000 0.10165 0.10221 2.56635 D49 0.76082 -0.00081 0.00000 0.05950 0.06036 0.82119 D50 0.00748 -0.00033 0.00000 -0.08233 -0.08217 -0.07469 D51 -3.12845 -0.00029 0.00000 0.01332 0.01329 -3.11516 D52 0.02477 0.00002 0.00000 0.09762 0.09770 0.12248 D53 -3.11709 0.00009 0.00000 0.01126 0.01165 -3.10544 D54 -0.71210 -0.00070 0.00000 0.06428 0.06388 -0.64822 D55 1.91889 -0.00003 0.00000 0.02211 0.02158 1.94047 D56 -2.76204 -0.00044 0.00000 0.08405 0.08405 -2.67799 D57 -0.03849 0.00042 0.00000 0.03488 0.03500 -0.00349 D58 -1.22986 -0.00008 0.00000 -0.09866 -0.09900 -1.32886 D59 0.37240 -0.00049 0.00000 -0.03672 -0.03654 0.33586 D60 3.09595 0.00037 0.00000 -0.08589 -0.08559 3.01036 D61 -0.53218 0.00024 0.00000 -0.05591 -0.05560 -0.58778 D62 2.79297 0.00017 0.00000 -0.05728 -0.05707 2.73591 D63 2.90607 0.00025 0.00000 -0.00850 -0.00807 2.89800 D64 -0.05196 0.00018 0.00000 -0.00987 -0.00954 -0.06150 D65 1.15158 0.00042 0.00000 -0.00266 -0.00268 1.14890 D66 -1.80645 0.00034 0.00000 -0.00403 -0.00415 -1.81060 D67 0.96163 0.00093 0.00000 -0.02858 -0.02862 0.93302 D68 -1.25148 0.00015 0.00000 -0.03101 -0.03052 -1.28200 D69 2.92725 0.00061 0.00000 -0.03087 -0.03124 2.89602 D70 3.00161 0.00059 0.00000 -0.03375 -0.03373 2.96788 D71 0.78849 -0.00019 0.00000 -0.03617 -0.03563 0.75286 D72 -1.31596 0.00028 0.00000 -0.03603 -0.03635 -1.35231 D73 -1.16482 0.00094 0.00000 -0.03438 -0.03436 -1.19918 D74 2.90525 0.00015 0.00000 -0.03681 -0.03626 2.86899 D75 0.80080 0.00062 0.00000 -0.03667 -0.03698 0.76382 D76 0.18286 -0.00012 0.00000 0.04626 0.04628 0.22914 D77 1.85718 -0.00015 0.00000 0.08803 0.08767 1.94485 D78 -1.75172 0.00001 0.00000 0.02289 0.02264 -1.72908 D79 1.98658 -0.00062 0.00000 0.04689 0.04705 2.03363 D80 -2.62229 -0.00064 0.00000 0.08866 0.08845 -2.53384 D81 0.05199 -0.00049 0.00000 0.02352 0.02342 0.07541 D82 -1.59365 -0.00014 0.00000 -0.00188 -0.00139 -1.59504 D83 0.08067 -0.00016 0.00000 0.03988 0.04000 0.12067 D84 2.75495 -0.00001 0.00000 -0.02525 -0.02503 2.72992 D85 -1.01400 -0.00075 0.00000 -0.04172 -0.04177 -1.05577 D86 2.65198 -0.00106 0.00000 0.03150 0.03128 2.68326 D87 -1.99114 0.00070 0.00000 -0.08209 -0.08168 -2.07282 D88 1.15080 0.00061 0.00000 0.02707 0.02748 1.17828 D89 -0.04902 0.00018 0.00000 -0.07519 -0.07538 -0.12440 D90 3.09292 0.00009 0.00000 0.03396 0.03378 3.12670 D91 2.65869 0.00072 0.00000 -0.13461 -0.13462 2.52407 D92 -0.48256 0.00063 0.00000 -0.02546 -0.02546 -0.50802 Item Value Threshold Converged? Maximum Force 0.016972 0.000450 NO RMS Force 0.003008 0.000300 NO Maximum Displacement 0.226194 0.001800 NO RMS Displacement 0.048279 0.001200 NO Predicted change in Energy=-1.557588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247122 -0.545811 0.340244 2 1 0 -2.213010 -1.040656 0.503304 3 6 0 -0.149469 -1.252447 -0.155197 4 1 0 -0.262180 -2.299637 -0.473743 5 6 0 1.210467 -0.782062 0.233522 6 1 0 1.366648 -1.062878 1.314685 7 1 0 2.005047 -1.300913 -0.358064 8 6 0 1.351047 0.725881 0.105328 9 1 0 1.862712 1.119121 1.030011 10 8 0 -2.289749 -0.037820 -2.789112 11 1 0 2.010840 0.993010 -0.763633 12 1 0 0.079132 2.499448 -0.207948 13 6 0 -1.381525 -1.087286 -2.577976 14 6 0 0.035437 1.413286 -0.036656 15 6 0 -1.140013 0.823061 0.417921 16 1 0 -2.016253 1.436747 0.665321 17 6 0 -0.082352 -0.524349 -2.138752 18 1 0 0.859895 -1.048725 -2.318786 19 6 0 -0.233152 0.879814 -2.097007 20 1 0 0.535390 1.619085 -2.340542 21 6 0 -1.658537 1.157932 -2.409737 22 8 0 -2.336386 2.166550 -2.497510 23 8 0 -1.770381 -2.199941 -2.888228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097452 0.000000 3 C 1.396294 2.176391 0.000000 4 H 2.169929 2.519006 1.100355 0.000000 5 C 2.471223 3.443812 1.490567 2.229786 0.000000 6 H 2.837021 3.670529 2.120166 2.716823 1.127903 7 H 3.410926 4.312968 2.164589 2.480151 1.118274 8 C 2.902218 3.997692 2.496639 3.477296 1.519898 9 H 3.594279 4.642581 3.328352 4.297016 2.162016 10 O 3.337364 3.442612 3.604667 3.819397 4.684199 11 H 3.768399 4.856113 3.174777 4.011506 2.187646 12 H 3.366462 4.276930 3.759223 4.818543 3.499017 13 C 2.971072 3.191838 2.723067 2.674046 3.836157 14 C 2.371724 3.371781 2.674767 3.750390 2.504644 15 C 1.375252 2.152221 2.370101 3.364060 2.852224 16 H 2.151226 2.490480 3.374892 4.281916 3.939706 17 C 2.739082 3.433182 2.114030 2.440542 2.713941 18 H 3.429706 4.172170 2.396129 2.495600 2.590035 19 C 3.000123 3.790734 2.885164 3.569978 3.205812 20 H 3.879528 4.766066 3.672937 4.413326 3.584277 21 C 3.261043 3.691483 3.629073 4.201509 4.356785 22 O 4.073849 4.393891 4.685998 5.323983 5.360318 23 O 3.665103 3.611419 3.315804 2.848569 4.543253 6 7 8 9 10 6 H 0.000000 7 H 1.806185 0.000000 8 C 2.159271 2.179528 0.000000 9 H 2.255713 2.793488 1.127598 0.000000 10 O 5.591166 5.094180 4.713430 5.759092 0.000000 11 H 2.993505 2.329507 1.123289 1.804163 4.864179 12 H 4.082435 4.263148 2.204869 2.572742 4.325707 13 C 4.765067 4.054937 4.237292 5.330185 1.403863 14 C 3.119237 3.368908 1.491145 2.136175 3.884355 15 C 3.262562 3.873606 2.512477 3.078744 3.513982 16 H 4.256034 4.971212 3.486780 3.908996 3.765933 17 C 3.783628 2.851515 2.941700 4.065135 2.352080 18 H 3.668666 2.284601 3.044139 4.113348 3.341167 19 C 4.239465 3.576175 2.717289 3.772023 2.355983 20 H 4.609187 3.823153 2.728624 3.656826 3.305747 21 C 5.287256 4.865915 3.945861 4.922658 1.404342 22 O 6.218883 5.953870 4.737874 5.583272 2.224063 23 O 5.366409 4.632908 5.221602 6.290320 2.225834 11 12 13 14 15 11 H 0.000000 12 H 2.511899 0.000000 13 C 4.373512 4.540398 0.000000 14 C 2.146472 1.100453 3.836529 0.000000 15 C 3.369396 2.165248 3.561342 1.391650 0.000000 16 H 4.296078 2.506506 4.158437 2.168584 1.098004 17 C 2.928272 3.591299 1.482453 2.861313 3.077456 18 H 2.812802 4.201757 2.256686 3.456782 3.872051 19 C 2.612699 2.507844 2.327998 2.145176 2.674039 20 H 2.248458 2.351844 3.324964 2.366474 3.324116 21 C 4.025069 3.109186 2.268490 2.926819 2.894246 22 O 4.825131 3.344794 3.392003 3.499822 3.425786 23 O 5.385765 5.717417 1.218797 4.944477 4.523994 16 17 18 19 20 16 H 0.000000 17 C 3.930482 0.000000 18 H 4.832669 1.093258 0.000000 19 C 3.334679 1.412854 2.227824 0.000000 20 H 3.947068 2.239784 2.687562 1.093840 0.000000 21 C 3.108324 2.321177 3.349643 1.485555 2.242937 22 O 3.261686 3.528500 4.537196 2.497936 2.927705 23 O 5.090546 2.493745 2.927100 3.531855 4.494608 21 22 23 21 C 0.000000 22 O 1.218398 0.000000 23 O 3.393638 4.420324 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828428 0.403513 1.534772 2 1 0 -0.299739 0.758166 2.428702 3 6 0 -1.163359 1.279335 0.500173 4 1 0 -0.822512 2.325225 0.527012 5 6 0 -2.365704 0.956286 -0.319458 6 1 0 -3.272695 1.170611 0.315835 7 1 0 -2.433198 1.615445 -1.220286 8 6 0 -2.401841 -0.507392 -0.727415 9 1 0 -3.443901 -0.902686 -0.556156 10 8 0 2.194913 0.009905 0.177392 11 1 0 -2.192747 -0.621269 -1.825180 12 1 0 -1.372947 -2.398231 -0.250388 13 6 0 1.463968 1.146468 -0.203101 14 6 0 -1.444182 -1.342743 0.052709 15 6 0 -0.993273 -0.942696 1.307035 16 1 0 -0.616083 -1.679502 2.028462 17 6 0 0.261451 0.720315 -0.958092 18 1 0 -0.212224 1.371966 -1.697143 19 6 0 0.293020 -0.690661 -1.023718 20 1 0 -0.051315 -1.305822 -1.860078 21 6 0 1.462011 -1.121990 -0.214837 22 8 0 1.949278 -2.198498 0.082141 23 8 0 1.982732 2.221527 0.043068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2725109 0.8509979 0.6497736 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1597873220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 -0.015699 0.001206 0.011116 Ang= -2.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.476347175832E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008007284 -0.013462024 0.001167309 2 1 -0.001870818 -0.002132604 0.000551834 3 6 0.006795175 -0.006698049 -0.011036539 4 1 0.000959845 -0.003459859 0.004490160 5 6 0.000570173 -0.000906242 0.002644044 6 1 0.000598147 -0.001309839 -0.001047447 7 1 0.000363215 -0.000617347 -0.001296583 8 6 0.000807283 0.002750335 0.002990705 9 1 -0.000942485 0.000456721 -0.001297400 10 8 -0.007208471 -0.001268399 0.006937619 11 1 0.000217298 -0.000841725 0.000567517 12 1 -0.000110457 0.002476314 0.002996271 13 6 0.004171000 -0.001223396 -0.013169146 14 6 0.007665555 0.007823326 -0.013783856 15 6 -0.006368928 0.012411222 0.004723554 16 1 -0.001524388 0.002353531 0.001116783 17 6 0.003381283 -0.004276760 0.010855056 18 1 -0.000530768 -0.000747760 -0.002705807 19 6 0.004993751 0.004836593 0.012680442 20 1 -0.000060690 -0.000302577 -0.001565532 21 6 0.002593632 0.005560693 -0.011321204 22 8 -0.003675249 0.005445319 0.002571539 23 8 -0.002816815 -0.006867472 0.002930680 ------------------------------------------------------------------- Cartesian Forces: Max 0.013783856 RMS 0.005420393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018797140 RMS 0.002708375 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 --- -0.05935 0.00032 0.00932 0.01080 0.01489 Eigenvalues --- 0.01623 0.01784 0.02036 0.02225 0.02655 Eigenvalues --- 0.02965 0.03181 0.03406 0.03649 0.03830 Eigenvalues --- 0.04164 0.04605 0.05070 0.05375 0.06207 Eigenvalues --- 0.06310 0.06645 0.07162 0.07382 0.07680 Eigenvalues --- 0.08359 0.08722 0.09222 0.09577 0.10236 Eigenvalues --- 0.10471 0.11232 0.12970 0.14461 0.15670 Eigenvalues --- 0.15826 0.18247 0.20668 0.24806 0.24871 Eigenvalues --- 0.25470 0.27484 0.29418 0.30592 0.31062 Eigenvalues --- 0.31293 0.31422 0.31433 0.31547 0.32461 Eigenvalues --- 0.32685 0.32758 0.33074 0.34036 0.34051 Eigenvalues --- 0.34332 0.36287 0.37932 0.42117 0.42196 Eigenvalues --- 0.50315 0.96209 0.970391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R6 D59 D84 D42 1 0.45198 0.42437 -0.17994 0.17594 -0.16162 D80 D45 R23 D92 D54 1 -0.15744 -0.14501 -0.14015 0.13908 -0.13830 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00190 -0.00420 -0.01051 -0.05935 2 R2 0.05042 -0.11125 0.00012 0.00032 3 R3 -0.03211 0.04610 0.00010 0.00932 4 R4 0.00576 -0.00909 -0.00046 0.01080 5 R5 0.01588 -0.03619 -0.00190 0.01489 6 R6 -0.23063 0.42437 -0.00208 0.01623 7 R7 -0.00227 0.00017 0.00045 0.01784 8 R8 -0.00119 -0.00510 -0.00141 0.02036 9 R9 0.00871 -0.02241 -0.00663 0.02225 10 R10 -0.00146 -0.00561 0.00306 0.02655 11 R11 -0.00515 -0.00586 -0.00042 0.02965 12 R12 0.02015 -0.03823 -0.00100 0.03181 13 R13 -0.00073 -0.02370 0.00005 0.03406 14 R14 0.00010 -0.02289 -0.00276 0.03649 15 R15 0.36265 0.03964 0.00005 0.03830 16 R16 0.00576 -0.00759 0.00275 0.04164 17 R17 0.00309 -0.02653 0.00069 0.04605 18 R18 0.00098 -0.01462 -0.00069 0.05070 19 R19 0.04970 -0.11425 -0.00133 0.05375 20 R20 -0.20122 0.45198 0.00073 0.06207 21 R21 -0.00191 -0.00390 -0.00162 0.06310 22 R22 0.00987 -0.01228 -0.00058 0.06645 23 R23 0.05112 -0.14015 0.00082 0.07162 24 R24 0.00403 -0.01647 0.00014 0.07382 25 R25 0.00428 -0.02888 0.00054 0.07680 26 R26 0.00100 -0.01349 0.00141 0.08359 27 A1 -0.00597 0.00671 0.00016 0.08722 28 A2 0.02558 -0.02944 0.00028 0.09222 29 A3 -0.01911 0.02180 0.00209 0.09577 30 A4 -0.01286 0.01874 -0.00054 0.10236 31 A5 -0.05067 0.00801 0.00324 0.10471 32 A6 0.08050 -0.05576 0.00188 0.11232 33 A7 0.00502 0.02261 -0.00201 0.12970 34 A8 0.00220 -0.04909 -0.00106 0.14461 35 A9 0.06625 -0.01808 -0.00045 0.15670 36 A10 0.00452 -0.02551 -0.00157 0.15826 37 A11 -0.00118 0.01528 -0.00037 0.18247 38 A12 -0.01269 0.01656 0.00049 0.20668 39 A13 0.00281 -0.00679 0.00003 0.24806 40 A14 -0.00089 -0.01667 -0.00026 0.24871 41 A15 0.00802 0.01373 -0.00173 0.25470 42 A16 0.00057 -0.01597 -0.00048 0.27484 43 A17 0.01401 0.00825 -0.00168 0.29418 44 A18 -0.01661 0.01359 -0.00023 0.30592 45 A19 -0.00150 -0.00706 -0.00341 0.31062 46 A20 0.00329 -0.00762 -0.00090 0.31293 47 A21 0.00086 0.00703 -0.00016 0.31422 48 A22 0.00690 -0.02863 0.00128 0.31433 49 A23 -0.07888 0.05326 -0.00201 0.31547 50 A24 0.00350 -0.00188 -0.00307 0.32461 51 A25 -0.00126 -0.00369 0.00002 0.32685 52 A26 -0.00245 0.00076 -0.00073 0.32758 53 A27 0.00470 0.01240 -0.00190 0.33074 54 A28 -0.04761 0.01708 -0.00090 0.34036 55 A29 0.09323 -0.04992 0.00001 0.34051 56 A30 -0.00967 0.01804 -0.00632 0.34332 57 A31 0.00532 -0.03407 0.00220 0.36287 58 A32 0.05929 -0.05862 -0.00981 0.37932 59 A33 -0.01971 0.02553 0.00706 0.42117 60 A34 0.02578 -0.03022 0.00076 0.42196 61 A35 -0.00516 0.00413 0.02597 0.50315 62 A36 0.07216 -0.05338 0.00019 0.96209 63 A37 0.10357 -0.09883 0.01042 0.97039 64 A38 -0.00767 -0.00443 0.000001000.00000 65 A39 -0.02893 0.02804 0.000001000.00000 66 A40 -0.00600 0.01226 0.000001000.00000 67 A41 -0.05095 0.04040 0.000001000.00000 68 A42 0.00889 -0.01921 0.000001000.00000 69 A43 0.09447 -0.09492 0.000001000.00000 70 A44 0.06527 -0.03356 0.000001000.00000 71 A45 -0.05053 0.03845 0.000001000.00000 72 A46 -0.00998 0.01491 0.000001000.00000 73 A47 -0.03252 0.02911 0.000001000.00000 74 A48 -0.02582 0.01898 0.000001000.00000 75 A49 0.00521 -0.00502 0.000001000.00000 76 A50 -0.00202 -0.00241 0.000001000.00000 77 A51 -0.00348 0.00481 0.000001000.00000 78 D1 0.00172 0.03690 0.000001000.00000 79 D2 0.15964 -0.10225 0.000001000.00000 80 D3 0.05100 -0.05117 0.000001000.00000 81 D4 -0.00409 0.04586 0.000001000.00000 82 D5 0.15382 -0.09329 0.000001000.00000 83 D6 0.04519 -0.04220 0.000001000.00000 84 D7 -0.02563 0.01363 0.000001000.00000 85 D8 -0.02073 0.01078 0.000001000.00000 86 D9 -0.02311 0.00846 0.000001000.00000 87 D10 -0.01821 0.00561 0.000001000.00000 88 D11 -0.10346 0.02029 0.000001000.00000 89 D12 -0.09802 0.00528 0.000001000.00000 90 D13 -0.09789 0.04729 0.000001000.00000 91 D14 0.05464 -0.11485 0.000001000.00000 92 D15 0.06007 -0.12986 0.000001000.00000 93 D16 0.06020 -0.08784 0.000001000.00000 94 D17 0.01485 -0.05263 0.000001000.00000 95 D18 0.02029 -0.06764 0.000001000.00000 96 D19 0.02042 -0.02562 0.000001000.00000 97 D20 -0.02497 -0.02256 0.000001000.00000 98 D21 -0.01832 -0.03081 0.000001000.00000 99 D22 -0.00493 -0.03145 0.000001000.00000 100 D23 -0.02282 -0.02607 0.000001000.00000 101 D24 -0.01617 -0.03432 0.000001000.00000 102 D25 -0.00278 -0.03496 0.000001000.00000 103 D26 -0.00900 -0.01306 0.000001000.00000 104 D27 -0.00235 -0.02131 0.000001000.00000 105 D28 0.01104 -0.02195 0.000001000.00000 106 D29 -0.07781 0.06383 0.000001000.00000 107 D30 -0.07134 0.05046 0.000001000.00000 108 D31 -0.07185 0.07561 0.000001000.00000 109 D32 -0.07528 0.09604 0.000001000.00000 110 D33 -0.06881 0.08267 0.000001000.00000 111 D34 -0.06931 0.10782 0.000001000.00000 112 D35 -0.08267 0.10632 0.000001000.00000 113 D36 -0.07620 0.09294 0.000001000.00000 114 D37 -0.07670 0.11810 0.000001000.00000 115 D38 -0.07512 0.02438 0.000001000.00000 116 D39 -0.06778 0.00553 0.000001000.00000 117 D40 -0.06428 -0.00372 0.000001000.00000 118 D41 0.03451 -0.00264 0.000001000.00000 119 D42 0.20792 -0.16162 0.000001000.00000 120 D43 0.08809 -0.06393 0.000001000.00000 121 D44 0.04203 0.01397 0.000001000.00000 122 D45 0.21545 -0.14501 0.000001000.00000 123 D46 0.09561 -0.04733 0.000001000.00000 124 D47 0.04152 0.02281 0.000001000.00000 125 D48 0.21494 -0.13617 0.000001000.00000 126 D49 0.09510 -0.03849 0.000001000.00000 127 D50 -0.00299 -0.06698 0.000001000.00000 128 D51 -0.00112 -0.02744 0.000001000.00000 129 D52 0.00404 0.06866 0.000001000.00000 130 D53 0.00106 0.04377 0.000001000.00000 131 D54 0.18800 -0.13830 0.000001000.00000 132 D55 0.01897 0.01646 0.000001000.00000 133 D56 0.18229 -0.12956 0.000001000.00000 134 D57 0.00159 0.03822 0.000001000.00000 135 D58 0.01683 -0.03392 0.000001000.00000 136 D59 0.18015 -0.17994 0.000001000.00000 137 D60 -0.00054 -0.01216 0.000001000.00000 138 D61 -0.16790 0.12379 0.000001000.00000 139 D62 -0.17617 0.13037 0.000001000.00000 140 D63 0.01087 -0.04108 0.000001000.00000 141 D64 0.00260 -0.03450 0.000001000.00000 142 D65 -0.02951 0.03096 0.000001000.00000 143 D66 -0.03778 0.03754 0.000001000.00000 144 D67 -0.00646 -0.03674 0.000001000.00000 145 D68 0.01601 -0.04486 0.000001000.00000 146 D69 0.01306 -0.04202 0.000001000.00000 147 D70 0.01377 -0.03706 0.000001000.00000 148 D71 0.03624 -0.04518 0.000001000.00000 149 D72 0.03330 -0.04235 0.000001000.00000 150 D73 0.01560 -0.03546 0.000001000.00000 151 D74 0.03807 -0.04358 0.000001000.00000 152 D75 0.03512 -0.04074 0.000001000.00000 153 D76 -0.00279 0.02253 0.000001000.00000 154 D77 0.10730 -0.10077 0.000001000.00000 155 D78 -0.07567 0.06224 0.000001000.00000 156 D79 0.07278 -0.03413 0.000001000.00000 157 D80 0.18287 -0.15744 0.000001000.00000 158 D81 -0.00009 0.00557 0.000001000.00000 159 D82 -0.10753 0.13624 0.000001000.00000 160 D83 0.00256 0.01293 0.000001000.00000 161 D84 -0.18040 0.17594 0.000001000.00000 162 D85 -0.15747 0.10007 0.000001000.00000 163 D86 0.04305 -0.07973 0.000001000.00000 164 D87 -0.03558 -0.01824 0.000001000.00000 165 D88 -0.03207 0.01403 0.000001000.00000 166 D89 -0.00174 -0.04796 0.000001000.00000 167 D90 0.00177 -0.01569 0.000001000.00000 168 D91 -0.17839 0.10681 0.000001000.00000 169 D92 -0.17488 0.13908 0.000001000.00000 RFO step: Lambda0=1.804628875D-03 Lambda=-5.17698576D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02164696 RMS(Int)= 0.00105068 Iteration 2 RMS(Cart)= 0.00081120 RMS(Int)= 0.00042537 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00042537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07388 0.00269 0.00000 0.00571 0.00571 2.07959 R2 2.63861 0.00942 0.00000 -0.00033 -0.00027 2.63834 R3 2.59885 0.01880 0.00000 0.05050 0.05060 2.64945 R4 2.07937 0.00189 0.00000 0.00301 0.00301 2.08238 R5 2.81676 0.00253 0.00000 -0.00146 -0.00139 2.81537 R6 3.99494 -0.00161 0.00000 0.10054 0.10049 4.09542 R7 2.13143 -0.00060 0.00000 -0.00164 -0.00164 2.12979 R8 2.11323 0.00123 0.00000 0.00280 0.00280 2.11604 R9 2.87219 0.00687 0.00000 0.00812 0.00829 2.88048 R10 2.13085 -0.00133 0.00000 -0.00521 -0.00521 2.12564 R11 2.12271 -0.00070 0.00000 -0.00129 -0.00125 2.12146 R12 2.81786 0.00320 0.00000 0.00080 0.00089 2.81874 R13 2.65292 0.00747 0.00000 0.01038 0.01037 2.66329 R14 2.65382 0.00716 0.00000 0.01027 0.01011 2.66393 R15 4.24897 -0.00070 0.00000 -0.01988 -0.01986 4.22911 R16 2.07956 0.00197 0.00000 0.00371 0.00371 2.08326 R17 2.80143 0.00527 0.00000 0.00932 0.00947 2.81090 R18 2.30319 0.00642 0.00000 0.00356 0.00356 2.30675 R19 2.62984 0.01090 0.00000 0.00156 0.00161 2.63144 R20 4.05380 -0.00326 0.00000 0.08446 0.08431 4.13810 R21 2.07493 0.00278 0.00000 0.00594 0.00594 2.08086 R22 2.06596 0.00035 0.00000 -0.00137 -0.00137 2.06458 R23 2.66991 0.00909 0.00000 -0.00859 -0.00877 2.66114 R24 2.06706 -0.00021 0.00000 -0.00208 -0.00210 2.06496 R25 2.80729 0.00526 0.00000 0.00919 0.00910 2.81639 R26 2.30244 0.00637 0.00000 0.00366 0.00366 2.30609 A1 2.11344 -0.00023 0.00000 -0.00371 -0.00370 2.10974 A2 2.10478 0.00174 0.00000 -0.00286 -0.00283 2.10195 A3 2.05166 -0.00147 0.00000 0.00613 0.00609 2.05775 A4 2.09882 -0.00084 0.00000 0.00243 0.00260 2.10141 A5 2.05441 0.00000 0.00000 0.00110 0.00075 2.05517 A6 1.75543 -0.00033 0.00000 -0.02340 -0.02330 1.73213 A7 2.05927 0.00043 0.00000 0.00137 0.00147 2.06073 A8 1.63023 0.00292 0.00000 0.02141 0.02133 1.65156 A9 1.67804 -0.00155 0.00000 -0.01025 -0.01035 1.66769 A10 1.87313 -0.00086 0.00000 -0.00751 -0.00748 1.86565 A11 1.94324 -0.00079 0.00000 -0.00279 -0.00291 1.94033 A12 1.95572 0.00174 0.00000 0.00945 0.00947 1.96518 A13 1.86836 0.00003 0.00000 -0.00552 -0.00555 1.86281 A14 1.89131 0.00043 0.00000 0.00491 0.00479 1.89610 A15 1.92835 -0.00061 0.00000 0.00072 0.00085 1.92921 A16 1.89526 0.00031 0.00000 0.00453 0.00444 1.89970 A17 1.93426 -0.00197 0.00000 -0.01147 -0.01133 1.92293 A18 1.96470 0.00270 0.00000 0.01459 0.01451 1.97921 A19 1.85971 0.00022 0.00000 -0.00171 -0.00171 1.85800 A20 1.89406 -0.00101 0.00000 -0.00278 -0.00289 1.89117 A21 1.91234 -0.00036 0.00000 -0.00378 -0.00373 1.90861 A22 1.88085 0.00281 0.00000 0.00482 0.00396 1.88481 A23 1.79601 -0.00043 0.00000 0.01561 0.01545 1.81146 A24 1.90461 -0.00198 0.00000 -0.00159 -0.00430 1.90031 A25 2.02390 0.00161 0.00000 0.00851 0.00625 2.03015 A26 2.34856 0.00074 0.00000 0.00638 0.00412 2.35268 A27 2.02061 0.00105 0.00000 0.00351 0.00363 2.02424 A28 2.11601 -0.00115 0.00000 -0.00270 -0.00311 2.11290 A29 1.65819 -0.00091 0.00000 -0.01357 -0.01359 1.64460 A30 2.09785 -0.00028 0.00000 0.00468 0.00480 2.10265 A31 1.67189 0.00198 0.00000 0.01507 0.01504 1.68693 A32 1.67348 0.00013 0.00000 -0.01731 -0.01731 1.65617 A33 2.05950 -0.00195 0.00000 0.00350 0.00346 2.06296 A34 2.10237 0.00199 0.00000 -0.00101 -0.00100 2.10138 A35 2.10669 0.00000 0.00000 -0.00228 -0.00225 2.10443 A36 1.69047 -0.00092 0.00000 -0.01302 -0.01283 1.67764 A37 1.58748 -0.00004 0.00000 -0.02919 -0.02911 1.55837 A38 1.88723 0.00202 0.00000 0.00475 0.00466 1.89189 A39 2.12279 -0.00001 0.00000 0.00408 0.00354 2.12633 A40 1.86776 0.00066 0.00000 0.00280 0.00261 1.87037 A41 2.18163 -0.00119 0.00000 0.01251 0.01235 2.19398 A42 1.83607 0.00134 0.00000 0.00186 0.00183 1.83789 A43 1.52858 0.00012 0.00000 -0.02870 -0.02862 1.49995 A44 1.85018 -0.00064 0.00000 -0.01477 -0.01456 1.83562 A45 2.20200 -0.00108 0.00000 0.01032 0.01005 2.21205 A46 1.85694 0.00086 0.00000 0.00727 0.00695 1.86389 A47 2.09526 -0.00033 0.00000 0.00530 0.00481 2.10007 A48 1.68779 -0.00044 0.00000 0.00340 0.00321 1.69099 A49 1.90575 -0.00189 0.00000 -0.00148 -0.00386 1.90190 A50 2.02122 0.00179 0.00000 0.00739 0.00597 2.02718 A51 2.35175 0.00038 0.00000 0.00374 0.00232 2.35407 D1 0.09424 -0.00114 0.00000 -0.02032 -0.02031 0.07392 D2 -2.64458 -0.00011 0.00000 -0.03393 -0.03398 -2.67856 D3 1.84488 0.00189 0.00000 -0.00868 -0.00873 1.83615 D4 -2.87383 -0.00153 0.00000 -0.01719 -0.01719 -2.89102 D5 0.67053 -0.00051 0.00000 -0.03080 -0.03085 0.63969 D6 -1.12318 0.00150 0.00000 -0.00555 -0.00560 -1.12879 D7 -2.93722 -0.00012 0.00000 0.00555 0.00548 -2.93174 D8 0.02275 0.00016 0.00000 0.00659 0.00656 0.02931 D9 0.03175 0.00008 0.00000 0.00235 0.00227 0.03402 D10 2.99172 0.00035 0.00000 0.00338 0.00335 2.99507 D11 1.27828 0.00080 0.00000 0.02868 0.02872 1.30700 D12 -2.96558 -0.00011 0.00000 0.01603 0.01610 -2.94948 D13 -0.79595 -0.00020 0.00000 0.02195 0.02214 -0.77381 D14 -1.46981 0.00209 0.00000 0.01513 0.01511 -1.45470 D15 0.56951 0.00119 0.00000 0.00248 0.00249 0.57200 D16 2.73915 0.00110 0.00000 0.00840 0.00853 2.74768 D17 3.11739 -0.00048 0.00000 -0.00402 -0.00390 3.11349 D18 -1.12647 -0.00138 0.00000 -0.01667 -0.01652 -1.14299 D19 1.04316 -0.00147 0.00000 -0.01075 -0.01048 1.03268 D20 -1.13325 0.00116 0.00000 0.00054 0.00079 -1.13245 D21 3.02025 0.00127 0.00000 0.00210 0.00211 3.02236 D22 0.79458 0.00203 0.00000 -0.00037 -0.00031 0.79427 D23 0.98974 0.00098 0.00000 0.00421 0.00434 0.99409 D24 -1.13994 0.00109 0.00000 0.00577 0.00566 -1.13428 D25 2.91757 0.00184 0.00000 0.00330 0.00324 2.92081 D26 3.06032 0.00167 0.00000 0.00762 0.00774 3.06805 D27 0.93063 0.00178 0.00000 0.00918 0.00905 0.93968 D28 -1.29504 0.00253 0.00000 0.00671 0.00664 -1.28841 D29 2.35143 0.00026 0.00000 0.02095 0.02099 2.37242 D30 -1.89471 -0.00041 0.00000 0.01505 0.01513 -1.87958 D31 0.25386 -0.00039 0.00000 0.01217 0.01225 0.26612 D32 0.28797 0.00000 0.00000 0.02145 0.02146 0.30943 D33 2.32502 -0.00067 0.00000 0.01555 0.01560 2.34061 D34 -1.80960 -0.00065 0.00000 0.01267 0.01272 -1.79688 D35 -1.75386 0.00005 0.00000 0.02481 0.02486 -1.72900 D36 0.28319 -0.00062 0.00000 0.01892 0.01899 0.30218 D37 2.43176 -0.00060 0.00000 0.01603 0.01612 2.44788 D38 1.78686 0.00128 0.00000 0.01837 0.01838 1.80524 D39 -2.43749 0.00072 0.00000 0.01661 0.01664 -2.42085 D40 -0.39166 -0.00054 0.00000 0.01042 0.01039 -0.38127 D41 -3.06581 0.00010 0.00000 -0.01854 -0.01865 -3.08447 D42 0.40557 0.00139 0.00000 -0.03748 -0.03755 0.36802 D43 -1.33959 0.00204 0.00000 -0.00786 -0.00804 -1.34763 D44 1.11911 -0.00131 0.00000 -0.03152 -0.03151 1.08760 D45 -1.69268 -0.00002 0.00000 -0.05046 -0.05041 -1.74309 D46 2.84534 0.00063 0.00000 -0.02084 -0.02090 2.82444 D47 -0.90504 -0.00080 0.00000 -0.02586 -0.02586 -0.93090 D48 2.56635 0.00049 0.00000 -0.04480 -0.04476 2.52159 D49 0.82119 0.00113 0.00000 -0.01518 -0.01524 0.80594 D50 -0.07469 0.00390 0.00000 0.10607 0.10607 0.03137 D51 -3.11516 0.00075 0.00000 -0.00397 -0.00397 -3.11913 D52 0.12248 -0.00396 0.00000 -0.10480 -0.10475 0.01773 D53 -3.10544 -0.00120 0.00000 -0.01163 -0.01142 -3.11686 D54 -0.64822 0.00026 0.00000 -0.04779 -0.04788 -0.69610 D55 1.94047 -0.00040 0.00000 -0.06639 -0.06645 1.87402 D56 -2.67799 -0.00102 0.00000 -0.10855 -0.10849 -2.78648 D57 -0.00349 -0.00239 0.00000 -0.06730 -0.06728 -0.07077 D58 -1.32886 0.00360 0.00000 0.07262 0.07255 -1.25632 D59 0.33586 0.00297 0.00000 0.03046 0.03051 0.36636 D60 3.01036 0.00160 0.00000 0.07171 0.07172 3.08207 D61 -0.58778 0.00036 0.00000 0.03594 0.03592 -0.55186 D62 2.73591 -0.00013 0.00000 0.03476 0.03470 2.77060 D63 2.89800 0.00147 0.00000 0.01648 0.01649 2.91448 D64 -0.06150 0.00098 0.00000 0.01530 0.01527 -0.04624 D65 1.14890 -0.00088 0.00000 0.00833 0.00842 1.15732 D66 -1.81060 -0.00137 0.00000 0.00715 0.00720 -1.80340 D67 0.93302 -0.00191 0.00000 -0.01388 -0.01379 0.91923 D68 -1.28200 -0.00102 0.00000 -0.01613 -0.01599 -1.29800 D69 2.89602 -0.00064 0.00000 -0.01105 -0.01126 2.88476 D70 2.96788 -0.00069 0.00000 -0.01020 -0.01013 2.95775 D71 0.75286 0.00020 0.00000 -0.01245 -0.01233 0.74053 D72 -1.35231 0.00058 0.00000 -0.00737 -0.00759 -1.35990 D73 -1.19918 -0.00059 0.00000 -0.00582 -0.00577 -1.20495 D74 2.86899 0.00029 0.00000 -0.00807 -0.00797 2.86102 D75 0.76382 0.00067 0.00000 -0.00298 -0.00324 0.76059 D76 0.22914 0.00019 0.00000 0.00210 0.00209 0.23124 D77 1.94485 0.00098 0.00000 -0.02971 -0.02989 1.91496 D78 -1.72908 -0.00002 0.00000 0.01486 0.01478 -1.71430 D79 2.03363 0.00023 0.00000 -0.00951 -0.00942 2.02421 D80 -2.53384 0.00102 0.00000 -0.04132 -0.04141 -2.57525 D81 0.07541 0.00001 0.00000 0.00325 0.00326 0.07867 D82 -1.59504 -0.00078 0.00000 0.03049 0.03067 -1.56437 D83 0.12067 0.00001 0.00000 -0.00131 -0.00131 0.11936 D84 2.72992 -0.00099 0.00000 0.04325 0.04336 2.77328 D85 -1.05577 -0.00035 0.00000 0.03184 0.03176 -1.02401 D86 2.68326 0.00051 0.00000 -0.01900 -0.01918 2.66408 D87 -2.07282 0.00103 0.00000 0.06338 0.06357 -2.00925 D88 1.17828 -0.00254 0.00000 -0.05496 -0.05481 1.12347 D89 -0.12440 0.00263 0.00000 0.06222 0.06225 -0.06214 D90 3.12670 -0.00093 0.00000 -0.05613 -0.05612 3.07057 D91 2.52407 0.00139 0.00000 0.10528 0.10533 2.62940 D92 -0.50802 -0.00217 0.00000 -0.01306 -0.01304 -0.52106 Item Value Threshold Converged? Maximum Force 0.018797 0.000450 NO RMS Force 0.002708 0.000300 NO Maximum Displacement 0.123499 0.001800 NO RMS Displacement 0.021575 0.001200 NO Predicted change in Energy=-1.945276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250641 -0.559867 0.322038 2 1 0 -2.224616 -1.053397 0.459304 3 6 0 -0.145046 -1.273671 -0.144203 4 1 0 -0.249494 -2.327750 -0.448015 5 6 0 1.208697 -0.786337 0.242424 6 1 0 1.361543 -1.067091 1.323177 7 1 0 2.008578 -1.307945 -0.342361 8 6 0 1.347507 0.725609 0.107535 9 1 0 1.874732 1.124685 1.017502 10 8 0 -2.313039 -0.043862 -2.723760 11 1 0 1.997185 0.977801 -0.772584 12 1 0 0.092965 2.521023 -0.181463 13 6 0 -1.372785 -1.086957 -2.604827 14 6 0 0.039954 1.431066 -0.024937 15 6 0 -1.144095 0.835789 0.402533 16 1 0 -2.029009 1.449914 0.631223 17 6 0 -0.070101 -0.513730 -2.172417 18 1 0 0.871990 -1.046206 -2.322604 19 6 0 -0.225595 0.885194 -2.128906 20 1 0 0.540885 1.634960 -2.339669 21 6 0 -1.657913 1.168735 -2.427695 22 8 0 -2.347906 2.174741 -2.460453 23 8 0 -1.777308 -2.211293 -2.854398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100473 0.000000 3 C 1.396150 2.176546 0.000000 4 H 2.172713 2.519585 1.101950 0.000000 5 C 2.471026 3.450507 1.489830 2.231363 0.000000 6 H 2.843072 3.688766 2.113217 2.705886 1.127036 7 H 3.409333 4.315946 2.162993 2.479930 1.119758 8 C 2.906688 4.006079 2.507630 3.490279 1.524285 9 H 3.617919 4.675497 3.343826 4.310380 2.167107 10 O 3.266777 3.340490 3.587023 3.827973 4.663919 11 H 3.756461 4.844267 3.170670 4.009935 2.182691 12 H 3.398629 4.307928 3.802334 4.868154 3.516130 13 C 2.976454 3.180509 2.756244 2.730053 3.855031 14 C 2.397883 3.396369 2.713679 3.793609 2.520778 15 C 1.402030 2.177102 2.397257 3.395839 2.862265 16 H 2.177309 2.516820 3.401252 4.313023 3.954076 17 C 2.760092 3.443709 2.167206 2.509265 2.746106 18 H 3.425816 4.162696 2.414857 2.532621 2.600053 19 C 3.024243 3.801717 2.933639 3.626152 3.236420 20 H 3.887353 4.765449 3.708195 4.461628 3.602202 21 C 3.273372 3.686975 3.669939 4.257720 4.378275 22 O 4.052694 4.354429 4.702037 5.359633 5.359379 23 O 3.618608 3.538563 3.299784 2.852798 4.531780 6 7 8 9 10 6 H 0.000000 7 H 1.802965 0.000000 8 C 2.166046 2.185123 0.000000 9 H 2.271714 2.790131 1.124840 0.000000 10 O 5.561226 5.093656 4.691259 5.735849 0.000000 11 H 2.996305 2.325910 1.122628 1.800271 4.840342 12 H 4.092407 4.284443 2.209277 2.561634 4.339443 13 C 4.786038 4.074458 4.247623 5.344061 1.409350 14 C 3.131262 3.387982 1.491615 2.132360 3.872419 15 C 3.278225 3.884561 2.511423 3.094344 3.451655 16 H 4.279013 4.985555 3.492811 3.936264 3.683470 17 C 3.817720 2.881108 2.956985 4.079505 2.357016 18 H 3.678562 2.298195 3.044836 4.107866 3.363038 19 C 4.271686 3.604598 2.738939 3.790595 2.361021 20 H 4.625040 3.847603 2.732465 3.648304 3.333294 21 C 5.308961 4.891392 3.956805 4.934663 1.409693 22 O 6.211709 5.966101 4.727644 5.570408 2.234446 23 O 5.349179 4.632418 5.211805 6.281540 2.236477 11 12 13 14 15 11 H 0.000000 12 H 2.521311 0.000000 13 C 4.356265 4.586790 0.000000 14 C 2.143637 1.102414 3.871964 0.000000 15 C 3.356890 2.170573 3.576796 1.392501 0.000000 16 H 4.289966 2.512073 4.163936 2.170601 1.101145 17 C 2.908242 3.633210 1.487466 2.899313 3.099199 18 H 2.786617 4.232787 2.262814 3.479718 3.877226 19 C 2.605559 2.563191 2.330650 2.189789 2.693375 20 H 2.237951 2.375624 3.337855 2.377075 3.316249 21 C 4.016913 3.152747 2.280530 2.953779 2.895696 22 O 4.812627 3.357313 3.407401 3.490940 3.382106 23 O 5.362003 5.747810 1.220678 4.957325 4.504805 16 17 18 19 20 16 H 0.000000 17 C 3.943807 0.000000 18 H 4.834409 1.092530 0.000000 19 C 3.345075 1.408212 2.229914 0.000000 20 H 3.932530 2.240122 2.701587 1.092731 0.000000 21 C 3.094148 2.327445 3.364137 1.490371 2.249406 22 O 3.191477 3.535426 4.556449 2.505406 2.941269 23 O 5.061358 2.502274 2.942620 3.538698 4.520246 21 22 23 21 C 0.000000 22 O 1.220333 0.000000 23 O 3.408947 4.440504 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799873 0.419695 1.528597 2 1 0 -0.241063 0.777819 2.406390 3 6 0 -1.172551 1.297902 0.509235 4 1 0 -0.851445 2.351692 0.535917 5 6 0 -2.374679 0.951582 -0.299804 6 1 0 -3.275027 1.163725 0.344075 7 1 0 -2.459822 1.611398 -1.200500 8 6 0 -2.402785 -0.516747 -0.708049 9 1 0 -3.441692 -0.917966 -0.550056 10 8 0 2.165154 0.016665 0.217866 11 1 0 -2.186229 -0.617875 -1.804940 12 1 0 -1.393962 -2.424379 -0.234632 13 6 0 1.474607 1.154704 -0.245039 14 6 0 -1.449238 -1.364723 0.064350 15 6 0 -0.964155 -0.954352 1.303441 16 1 0 -0.559245 -1.688330 2.017475 17 6 0 0.270360 0.713568 -0.998526 18 1 0 -0.233098 1.367648 -1.714299 19 6 0 0.308242 -0.692961 -1.055997 20 1 0 -0.063597 -1.324308 -1.866674 21 6 0 1.478930 -1.125819 -0.241547 22 8 0 1.939325 -2.203200 0.099772 23 8 0 1.957024 2.236969 0.048272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556964 0.8534760 0.6493877 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3252801598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001406 -0.001707 -0.001568 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494835769767E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003035108 -0.001382747 -0.003040930 2 1 0.000100970 0.000515656 -0.000305210 3 6 -0.004544995 0.001159989 0.004619211 4 1 0.000982024 -0.000550060 0.002697641 5 6 -0.000390357 0.001439416 -0.000070755 6 1 0.000735143 -0.000604603 -0.000275116 7 1 -0.000000010 0.000466316 -0.001158139 8 6 -0.000783142 -0.000122954 -0.000325525 9 1 -0.000536687 0.000315901 0.000318768 10 8 0.000281826 0.000374294 -0.000696936 11 1 0.000883106 -0.000394833 0.000018096 12 1 -0.000416393 -0.000139612 0.001802210 13 6 -0.000707028 0.000189066 0.003124704 14 6 -0.003095482 -0.001177718 0.002060553 15 6 0.003612941 -0.000110216 -0.001574449 16 1 0.000240355 -0.000557684 -0.000062395 17 6 -0.000467922 0.006284565 -0.004465577 18 1 -0.000716230 -0.000603306 -0.000811174 19 6 0.001307964 -0.005056909 -0.001759634 20 1 0.000124986 -0.000100714 0.000601957 21 6 -0.000217452 -0.000190990 0.000706018 22 8 0.000395610 -0.000024470 -0.001040751 23 8 0.000175664 0.000271615 -0.000362566 ------------------------------------------------------------------- Cartesian Forces: Max 0.006284565 RMS 0.001782152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004793613 RMS 0.000769630 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06675 0.00340 0.00901 0.00938 0.01322 Eigenvalues --- 0.01561 0.01784 0.01986 0.02348 0.02863 Eigenvalues --- 0.03096 0.03227 0.03439 0.03660 0.03808 Eigenvalues --- 0.04102 0.04617 0.05044 0.05344 0.06215 Eigenvalues --- 0.06261 0.06699 0.07254 0.07473 0.07784 Eigenvalues --- 0.08427 0.08736 0.09358 0.09619 0.10296 Eigenvalues --- 0.10587 0.11401 0.12986 0.14482 0.15663 Eigenvalues --- 0.15834 0.18216 0.20742 0.24999 0.25019 Eigenvalues --- 0.25523 0.27592 0.29376 0.30628 0.31047 Eigenvalues --- 0.31294 0.31409 0.31431 0.31502 0.32532 Eigenvalues --- 0.32685 0.32783 0.33087 0.34050 0.34059 Eigenvalues --- 0.34465 0.36434 0.37965 0.42064 0.42256 Eigenvalues --- 0.50643 0.96209 0.970441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R6 D84 D59 D56 1 0.45838 0.44792 0.18621 -0.17035 -0.16315 D80 D42 D82 R23 D54 1 -0.16183 -0.15552 0.14659 -0.14482 -0.14331 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00175 -0.00434 0.00380 -0.06675 2 R2 0.04827 -0.11827 -0.00048 0.00340 3 R3 -0.03324 0.04551 -0.00117 0.00901 4 R4 0.00525 -0.00916 0.00136 0.00938 5 R5 0.01491 -0.03475 -0.00137 0.01322 6 R6 -0.21436 0.44792 -0.00060 0.01561 7 R7 -0.00196 -0.00033 0.00007 0.01784 8 R8 -0.00133 -0.00305 -0.00072 0.01986 9 R9 0.00833 -0.02390 0.00074 0.02348 10 R10 -0.00116 -0.00572 0.00036 0.02863 11 R11 -0.00548 -0.00411 0.00023 0.03096 12 R12 0.01820 -0.03818 -0.00011 0.03227 13 R13 -0.00018 -0.02275 0.00116 0.03439 14 R14 0.00052 -0.02258 0.00003 0.03660 15 R15 0.38888 0.06343 -0.00031 0.03808 16 R16 0.00527 -0.00797 0.00079 0.04102 17 R17 0.00185 -0.02518 -0.00046 0.04617 18 R18 0.00109 -0.01414 -0.00094 0.05044 19 R19 0.04761 -0.12004 -0.00093 0.05344 20 R20 -0.18136 0.45838 -0.00239 0.06215 21 R21 -0.00172 -0.00449 0.00147 0.06261 22 R22 0.00904 -0.01255 0.00028 0.06699 23 R23 0.04951 -0.14482 0.00033 0.07254 24 R24 0.00270 -0.01570 0.00038 0.07473 25 R25 0.00302 -0.02594 -0.00104 0.07784 26 R26 0.00108 -0.01305 -0.00051 0.08427 27 A1 -0.00601 0.00642 0.00161 0.08736 28 A2 0.02472 -0.03123 0.00045 0.09358 29 A3 -0.01915 0.02389 0.00183 0.09619 30 A4 -0.01217 0.01631 -0.00036 0.10296 31 A5 -0.04869 0.01252 0.00082 0.10587 32 A6 0.08372 -0.05769 -0.00024 0.11401 33 A7 0.00599 0.01714 0.00016 0.12986 34 A8 -0.00665 -0.03122 -0.00021 0.14482 35 A9 0.06718 -0.03028 -0.00007 0.15663 36 A10 0.00358 -0.02280 0.00045 0.15834 37 A11 0.00038 0.01196 0.00109 0.18216 38 A12 -0.01296 0.01730 0.00074 0.20742 39 A13 0.00261 -0.00859 0.00005 0.24999 40 A14 -0.00090 -0.01215 -0.00018 0.25019 41 A15 0.00790 0.01091 0.00026 0.25523 42 A16 0.00049 -0.01279 0.00062 0.27592 43 A17 0.01459 0.00303 -0.00009 0.29376 44 A18 -0.01660 0.01569 -0.00005 0.30628 45 A19 -0.00217 -0.00570 0.00023 0.31047 46 A20 0.00352 -0.00950 0.00001 0.31294 47 A21 0.00082 0.00755 -0.00006 0.31409 48 A22 0.00680 -0.02771 0.00034 0.31431 49 A23 -0.07990 0.04810 0.00088 0.31502 50 A24 0.00319 0.00016 0.00094 0.32532 51 A25 -0.00124 -0.00197 -0.00011 0.32685 52 A26 -0.00192 0.00187 0.00038 0.32783 53 A27 0.00462 0.01016 0.00030 0.33087 54 A28 -0.04294 0.01402 -0.00021 0.34050 55 A29 0.09540 -0.04743 -0.00042 0.34059 56 A30 -0.00958 0.01820 -0.00145 0.34465 57 A31 -0.00214 -0.02509 0.00029 0.36434 58 A32 0.05861 -0.06185 0.00257 0.37965 59 A33 -0.01924 0.02635 0.00286 0.42064 60 A34 0.02470 -0.03116 0.00022 0.42256 61 A35 -0.00558 0.00473 -0.00599 0.50643 62 A36 0.07029 -0.05852 0.00000 0.96209 63 A37 0.10270 -0.09890 -0.00061 0.97044 64 A38 -0.00973 -0.00790 0.000001000.00000 65 A39 -0.02338 0.02286 0.000001000.00000 66 A40 -0.00560 0.01358 0.000001000.00000 67 A41 -0.04764 0.04124 0.000001000.00000 68 A42 0.00730 -0.01892 0.000001000.00000 69 A43 0.09118 -0.09776 0.000001000.00000 70 A44 0.06689 -0.03380 0.000001000.00000 71 A45 -0.04656 0.03864 0.000001000.00000 72 A46 -0.00940 0.01576 0.000001000.00000 73 A47 -0.02746 0.02255 0.000001000.00000 74 A48 -0.02483 0.01570 0.000001000.00000 75 A49 0.00478 -0.00199 0.000001000.00000 76 A50 -0.00206 -0.00202 0.000001000.00000 77 A51 -0.00269 0.00396 0.000001000.00000 78 D1 0.00444 0.02036 0.000001000.00000 79 D2 0.15830 -0.11325 0.000001000.00000 80 D3 0.04579 -0.04862 0.000001000.00000 81 D4 0.00472 0.02940 0.000001000.00000 82 D5 0.15857 -0.10422 0.000001000.00000 83 D6 0.04606 -0.03958 0.000001000.00000 84 D7 -0.02061 0.01082 0.000001000.00000 85 D8 -0.02208 0.01098 0.000001000.00000 86 D9 -0.02410 0.00577 0.000001000.00000 87 D10 -0.02556 0.00593 0.000001000.00000 88 D11 -0.11007 0.05180 0.000001000.00000 89 D12 -0.10467 0.03463 0.000001000.00000 90 D13 -0.10375 0.07143 0.000001000.00000 91 D14 0.04389 -0.07848 0.000001000.00000 92 D15 0.04929 -0.09566 0.000001000.00000 93 D16 0.05020 -0.05885 0.000001000.00000 94 D17 0.01331 -0.02894 0.000001000.00000 95 D18 0.01871 -0.04612 0.000001000.00000 96 D19 0.01962 -0.00931 0.000001000.00000 97 D20 -0.03159 -0.02911 0.000001000.00000 98 D21 -0.02390 -0.03735 0.000001000.00000 99 D22 -0.01221 -0.03942 0.000001000.00000 100 D23 -0.02933 -0.03116 0.000001000.00000 101 D24 -0.02163 -0.03940 0.000001000.00000 102 D25 -0.00994 -0.04147 0.000001000.00000 103 D26 -0.01448 -0.02303 0.000001000.00000 104 D27 -0.00678 -0.03127 0.000001000.00000 105 D28 0.00490 -0.03334 0.000001000.00000 106 D29 -0.07711 0.04538 0.000001000.00000 107 D30 -0.07122 0.03280 0.000001000.00000 108 D31 -0.07107 0.05622 0.000001000.00000 109 D32 -0.07311 0.07113 0.000001000.00000 110 D33 -0.06722 0.05855 0.000001000.00000 111 D34 -0.06707 0.08196 0.000001000.00000 112 D35 -0.08022 0.08249 0.000001000.00000 113 D36 -0.07433 0.06992 0.000001000.00000 114 D37 -0.07418 0.09333 0.000001000.00000 115 D38 -0.07730 0.02243 0.000001000.00000 116 D39 -0.07024 0.00556 0.000001000.00000 117 D40 -0.06687 -0.00486 0.000001000.00000 118 D41 0.04261 -0.00490 0.000001000.00000 119 D42 0.21044 -0.15552 0.000001000.00000 120 D43 0.08925 -0.05552 0.000001000.00000 121 D44 0.05025 0.00785 0.000001000.00000 122 D45 0.21808 -0.14277 0.000001000.00000 123 D46 0.09689 -0.04277 0.000001000.00000 124 D47 0.05046 0.01578 0.000001000.00000 125 D48 0.21829 -0.13484 0.000001000.00000 126 D49 0.09710 -0.03484 0.000001000.00000 127 D50 -0.00298 -0.03145 0.000001000.00000 128 D51 -0.00021 -0.02573 0.000001000.00000 129 D52 0.00551 0.03303 0.000001000.00000 130 D53 0.00171 0.03939 0.000001000.00000 131 D54 0.18522 -0.14331 0.000001000.00000 132 D55 0.01488 -0.01242 0.000001000.00000 133 D56 0.17742 -0.16315 0.000001000.00000 134 D57 0.00036 0.01472 0.000001000.00000 135 D58 0.01136 -0.01962 0.000001000.00000 136 D59 0.17390 -0.17035 0.000001000.00000 137 D60 -0.00316 0.00752 0.000001000.00000 138 D61 -0.17032 0.12944 0.000001000.00000 139 D62 -0.17211 0.13313 0.000001000.00000 140 D63 0.00288 -0.02644 0.000001000.00000 141 D64 0.00109 -0.02275 0.000001000.00000 142 D65 -0.02875 0.03753 0.000001000.00000 143 D66 -0.03054 0.04122 0.000001000.00000 144 D67 -0.01285 -0.04344 0.000001000.00000 145 D68 0.00850 -0.05326 0.000001000.00000 146 D69 0.00704 -0.04743 0.000001000.00000 147 D70 0.00758 -0.04464 0.000001000.00000 148 D71 0.02893 -0.05445 0.000001000.00000 149 D72 0.02747 -0.04863 0.000001000.00000 150 D73 0.00852 -0.04207 0.000001000.00000 151 D74 0.02987 -0.05188 0.000001000.00000 152 D75 0.02841 -0.04606 0.000001000.00000 153 D76 0.00398 0.02936 0.000001000.00000 154 D77 0.11135 -0.09851 0.000001000.00000 155 D78 -0.07042 0.06898 0.000001000.00000 156 D79 0.07690 -0.03396 0.000001000.00000 157 D80 0.18427 -0.16183 0.000001000.00000 158 D81 0.00250 0.00566 0.000001000.00000 159 D82 -0.10073 0.14659 0.000001000.00000 160 D83 0.00664 0.01872 0.000001000.00000 161 D84 -0.17514 0.18621 0.000001000.00000 162 D85 -0.15555 0.10233 0.000001000.00000 163 D86 0.04487 -0.08464 0.000001000.00000 164 D87 -0.03799 0.00459 0.000001000.00000 165 D88 -0.03317 -0.00351 0.000001000.00000 166 D89 -0.00479 -0.02477 0.000001000.00000 167 D90 0.00004 -0.03286 0.000001000.00000 168 D91 -0.17939 0.13536 0.000001000.00000 169 D92 -0.17456 0.12726 0.000001000.00000 RFO step: Lambda0=2.152662251D-04 Lambda=-1.02196484D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02335851 RMS(Int)= 0.00027519 Iteration 2 RMS(Cart)= 0.00033434 RMS(Int)= 0.00007445 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07959 -0.00036 0.00000 -0.00032 -0.00032 2.07927 R2 2.63834 -0.00479 0.00000 -0.00126 -0.00130 2.63704 R3 2.64945 -0.00107 0.00000 -0.00982 -0.00984 2.63961 R4 2.08238 -0.00031 0.00000 -0.00017 -0.00017 2.08222 R5 2.81537 -0.00022 0.00000 0.00494 0.00496 2.82033 R6 4.09542 0.00319 0.00000 0.00518 0.00517 4.10060 R7 2.12979 -0.00001 0.00000 0.00000 0.00000 2.12979 R8 2.11604 0.00039 0.00000 0.00232 0.00232 2.11836 R9 2.88048 -0.00145 0.00000 -0.00211 -0.00206 2.87842 R10 2.12564 0.00012 0.00000 -0.00020 -0.00020 2.12544 R11 2.12146 0.00056 0.00000 0.00342 0.00340 2.12486 R12 2.81874 -0.00090 0.00000 0.00411 0.00414 2.82288 R13 2.66329 -0.00063 0.00000 0.00238 0.00250 2.66578 R14 2.66393 -0.00095 0.00000 0.00141 0.00145 2.66538 R15 4.22911 0.00027 0.00000 -0.07409 -0.07413 4.15499 R16 2.08326 -0.00041 0.00000 -0.00026 -0.00026 2.08300 R17 2.81090 -0.00024 0.00000 0.00341 0.00345 2.81436 R18 2.30675 -0.00023 0.00000 0.00142 0.00142 2.30816 R19 2.63144 -0.00377 0.00000 0.00023 0.00026 2.63170 R20 4.13810 0.00146 0.00000 -0.02345 -0.02343 4.11467 R21 2.08086 -0.00052 0.00000 -0.00087 -0.00087 2.07999 R22 2.06458 -0.00021 0.00000 0.00064 0.00064 2.06522 R23 2.66114 -0.00406 0.00000 0.00676 0.00665 2.66778 R24 2.06496 0.00004 0.00000 0.00300 0.00299 2.06795 R25 2.81639 0.00003 0.00000 0.00348 0.00339 2.81978 R26 2.30609 -0.00022 0.00000 0.00136 0.00136 2.30745 A1 2.10974 0.00025 0.00000 0.00025 0.00024 2.10998 A2 2.10195 -0.00035 0.00000 -0.00155 -0.00156 2.10039 A3 2.05775 0.00016 0.00000 -0.00028 -0.00032 2.05743 A4 2.10141 0.00015 0.00000 -0.00452 -0.00454 2.09687 A5 2.05517 0.00040 0.00000 0.00765 0.00763 2.06280 A6 1.73213 -0.00061 0.00000 -0.00928 -0.00935 1.72279 A7 2.06073 -0.00058 0.00000 -0.00998 -0.01008 2.05065 A8 1.65156 0.00096 0.00000 0.02680 0.02693 1.67849 A9 1.66769 -0.00031 0.00000 -0.00014 -0.00013 1.66756 A10 1.86565 -0.00010 0.00000 0.00399 0.00396 1.86961 A11 1.94033 0.00023 0.00000 -0.00341 -0.00342 1.93691 A12 1.96518 -0.00007 0.00000 -0.00048 -0.00052 1.96467 A13 1.86281 0.00003 0.00000 -0.00148 -0.00146 1.86135 A14 1.89610 -0.00006 0.00000 0.00856 0.00859 1.90469 A15 1.92921 -0.00003 0.00000 -0.00647 -0.00652 1.92269 A16 1.89970 -0.00005 0.00000 0.00940 0.00943 1.90913 A17 1.92293 0.00004 0.00000 -0.01279 -0.01283 1.91011 A18 1.97921 -0.00036 0.00000 -0.00149 -0.00153 1.97767 A19 1.85800 0.00007 0.00000 0.00347 0.00350 1.86150 A20 1.89117 -0.00007 0.00000 0.00318 0.00317 1.89435 A21 1.90861 0.00039 0.00000 -0.00109 -0.00116 1.90745 A22 1.88481 -0.00097 0.00000 0.00105 0.00089 1.88569 A23 1.81146 -0.00004 0.00000 0.01288 0.01284 1.82430 A24 1.90031 0.00023 0.00000 0.00024 0.00012 1.90043 A25 2.03015 -0.00013 0.00000 -0.00005 -0.00001 2.03013 A26 2.35268 -0.00009 0.00000 -0.00009 -0.00006 2.35262 A27 2.02424 -0.00016 0.00000 -0.00328 -0.00338 2.02086 A28 2.11290 0.00001 0.00000 0.00321 0.00317 2.11606 A29 1.64460 -0.00001 0.00000 -0.00213 -0.00223 1.64237 A30 2.10265 0.00011 0.00000 -0.00847 -0.00873 2.09392 A31 1.68693 0.00040 0.00000 0.02237 0.02253 1.70946 A32 1.65617 -0.00024 0.00000 0.00726 0.00725 1.66342 A33 2.06296 0.00068 0.00000 0.00099 0.00103 2.06399 A34 2.10138 -0.00060 0.00000 -0.00119 -0.00122 2.10016 A35 2.10443 -0.00003 0.00000 -0.00028 -0.00029 2.10415 A36 1.67764 -0.00050 0.00000 0.00196 0.00215 1.67979 A37 1.55837 0.00006 0.00000 -0.00252 -0.00248 1.55589 A38 1.89189 -0.00011 0.00000 0.00031 0.00010 1.89199 A39 2.12633 -0.00035 0.00000 -0.00299 -0.00294 2.12339 A40 1.87037 0.00035 0.00000 -0.00004 -0.00017 1.87020 A41 2.19398 0.00020 0.00000 0.00311 0.00319 2.19717 A42 1.83789 0.00003 0.00000 0.00281 0.00262 1.84052 A43 1.49995 0.00011 0.00000 0.00410 0.00418 1.50413 A44 1.83562 -0.00010 0.00000 -0.00166 -0.00153 1.83409 A45 2.21205 0.00020 0.00000 0.00139 0.00144 2.21349 A46 1.86389 0.00017 0.00000 -0.00006 -0.00018 1.86371 A47 2.10007 -0.00042 0.00000 -0.00420 -0.00414 2.09593 A48 1.69099 0.00015 0.00000 0.01226 0.01225 1.70324 A49 1.90190 0.00029 0.00000 0.00115 0.00084 1.90274 A50 2.02718 -0.00011 0.00000 0.00039 0.00054 2.02773 A51 2.35407 -0.00018 0.00000 -0.00155 -0.00140 2.35268 D1 0.07392 -0.00062 0.00000 -0.03821 -0.03823 0.03569 D2 -2.67856 -0.00041 0.00000 -0.01672 -0.01676 -2.69532 D3 1.83615 0.00019 0.00000 -0.01335 -0.01329 1.82286 D4 -2.89102 -0.00102 0.00000 -0.02799 -0.02795 -2.91897 D5 0.63969 -0.00081 0.00000 -0.00650 -0.00648 0.63321 D6 -1.12879 -0.00021 0.00000 -0.00313 -0.00301 -1.13180 D7 -2.93174 -0.00026 0.00000 0.00808 0.00809 -2.92364 D8 0.02931 0.00004 0.00000 0.00512 0.00510 0.03441 D9 0.03402 0.00020 0.00000 -0.00190 -0.00194 0.03209 D10 2.99507 0.00050 0.00000 -0.00487 -0.00494 2.99014 D11 1.30700 0.00069 0.00000 0.02822 0.02826 1.33526 D12 -2.94948 0.00078 0.00000 0.02696 0.02700 -2.92248 D13 -0.77381 0.00087 0.00000 0.01539 0.01540 -0.75841 D14 -1.45470 0.00074 0.00000 0.04808 0.04805 -1.40665 D15 0.57200 0.00083 0.00000 0.04682 0.04678 0.61878 D16 2.74768 0.00092 0.00000 0.03525 0.03518 2.78286 D17 3.11349 -0.00010 0.00000 0.01917 0.01912 3.13261 D18 -1.14299 0.00000 0.00000 0.01791 0.01785 -1.12514 D19 1.03268 0.00009 0.00000 0.00635 0.00626 1.03894 D20 -1.13245 0.00003 0.00000 0.02999 0.03007 -1.10238 D21 3.02236 0.00040 0.00000 0.03320 0.03322 3.05558 D22 0.79427 0.00019 0.00000 0.03080 0.03077 0.82504 D23 0.99409 0.00029 0.00000 0.02999 0.03001 1.02410 D24 -1.13428 0.00066 0.00000 0.03320 0.03316 -1.10113 D25 2.92081 0.00045 0.00000 0.03079 0.03070 2.95152 D26 3.06805 -0.00019 0.00000 0.02400 0.02411 3.09216 D27 0.93968 0.00018 0.00000 0.02721 0.02725 0.96693 D28 -1.28841 -0.00003 0.00000 0.02481 0.02480 -1.26361 D29 2.37242 -0.00072 0.00000 -0.00562 -0.00558 2.36684 D30 -1.87958 -0.00064 0.00000 -0.00319 -0.00321 -1.88279 D31 0.26612 -0.00036 0.00000 -0.01532 -0.01532 0.25080 D32 0.30943 -0.00051 0.00000 -0.01587 -0.01586 0.29357 D33 2.34061 -0.00043 0.00000 -0.01344 -0.01348 2.32713 D34 -1.79688 -0.00015 0.00000 -0.02557 -0.02560 -1.82247 D35 -1.72900 -0.00049 0.00000 -0.01545 -0.01542 -1.74442 D36 0.30218 -0.00041 0.00000 -0.01303 -0.01305 0.28913 D37 2.44788 -0.00013 0.00000 -0.02515 -0.02516 2.42272 D38 1.80524 -0.00019 0.00000 0.00316 0.00320 1.80844 D39 -2.42085 -0.00018 0.00000 0.00956 0.00960 -2.41125 D40 -0.38127 -0.00003 0.00000 0.01463 0.01465 -0.36662 D41 -3.08447 -0.00078 0.00000 -0.02578 -0.02575 -3.11022 D42 0.36802 -0.00065 0.00000 0.00552 0.00556 0.37358 D43 -1.34763 -0.00036 0.00000 -0.00224 -0.00213 -1.34975 D44 1.08760 -0.00043 0.00000 -0.03896 -0.03898 1.04862 D45 -1.74309 -0.00031 0.00000 -0.00766 -0.00766 -1.75076 D46 2.82444 -0.00001 0.00000 -0.01542 -0.01535 2.80909 D47 -0.93090 -0.00069 0.00000 -0.04425 -0.04426 -0.97516 D48 2.52159 -0.00056 0.00000 -0.01295 -0.01295 2.50864 D49 0.80594 -0.00027 0.00000 -0.02071 -0.02064 0.78531 D50 0.03137 -0.00066 0.00000 0.01680 0.01674 0.04811 D51 -3.11913 0.00002 0.00000 0.02608 0.02602 -3.09311 D52 0.01773 0.00012 0.00000 -0.03476 -0.03474 -0.01701 D53 -3.11686 -0.00004 0.00000 -0.03323 -0.03319 3.13314 D54 -0.69610 0.00002 0.00000 0.00239 0.00239 -0.69370 D55 1.87402 0.00065 0.00000 0.00964 0.00950 1.88352 D56 -2.78648 0.00036 0.00000 0.00747 0.00750 -2.77898 D57 -0.07077 0.00087 0.00000 0.00858 0.00863 -0.06214 D58 -1.25632 -0.00021 0.00000 -0.00209 -0.00222 -1.25854 D59 0.36636 -0.00050 0.00000 -0.00425 -0.00422 0.36214 D60 3.08207 0.00002 0.00000 -0.00315 -0.00309 3.07898 D61 -0.55186 0.00039 0.00000 0.00242 0.00242 -0.54944 D62 2.77060 0.00016 0.00000 0.00548 0.00552 2.77613 D63 2.91448 0.00058 0.00000 0.03407 0.03396 2.94844 D64 -0.04624 0.00034 0.00000 0.03714 0.03707 -0.00917 D65 1.15732 0.00023 0.00000 0.00495 0.00485 1.16217 D66 -1.80340 -0.00001 0.00000 0.00802 0.00796 -1.79545 D67 0.91923 0.00060 0.00000 0.03076 0.03081 0.95003 D68 -1.29800 0.00036 0.00000 0.02779 0.02776 -1.27023 D69 2.88476 0.00077 0.00000 0.03117 0.03104 2.91581 D70 2.95775 0.00049 0.00000 0.03024 0.03026 2.98801 D71 0.74053 0.00025 0.00000 0.02727 0.02721 0.76774 D72 -1.35990 0.00066 0.00000 0.03065 0.03050 -1.32940 D73 -1.20495 0.00063 0.00000 0.02681 0.02691 -1.17804 D74 2.86102 0.00039 0.00000 0.02384 0.02387 2.88488 D75 0.76059 0.00080 0.00000 0.02722 0.02715 0.78773 D76 0.23124 -0.00035 0.00000 -0.03186 -0.03192 0.19931 D77 1.91496 -0.00012 0.00000 -0.02384 -0.02391 1.89106 D78 -1.71430 -0.00033 0.00000 -0.03119 -0.03126 -1.74556 D79 2.02421 -0.00081 0.00000 -0.02955 -0.02953 1.99468 D80 -2.57525 -0.00058 0.00000 -0.02152 -0.02152 -2.59677 D81 0.07867 -0.00079 0.00000 -0.02888 -0.02888 0.04980 D82 -1.56437 -0.00044 0.00000 -0.03034 -0.03031 -1.59468 D83 0.11936 -0.00021 0.00000 -0.02231 -0.02230 0.09706 D84 2.77328 -0.00042 0.00000 -0.02967 -0.02965 2.74362 D85 -1.02401 -0.00045 0.00000 -0.00579 -0.00581 -1.02982 D86 2.66408 -0.00039 0.00000 0.00116 0.00117 2.66525 D87 -2.00925 0.00034 0.00000 0.03776 0.03794 -1.97131 D88 1.12347 0.00054 0.00000 0.03584 0.03598 1.15945 D89 -0.06214 0.00040 0.00000 0.04018 0.04015 -0.02199 D90 3.07057 0.00061 0.00000 0.03826 0.03819 3.10877 D91 2.62940 0.00040 0.00000 0.03517 0.03516 2.66456 D92 -0.52106 0.00060 0.00000 0.03325 0.03320 -0.48786 Item Value Threshold Converged? Maximum Force 0.004794 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.108553 0.001800 NO RMS Displacement 0.023378 0.001200 NO Predicted change in Energy=-4.341450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247742 -0.576142 0.321547 2 1 0 -2.219262 -1.076908 0.448250 3 6 0 -0.133269 -1.279937 -0.136639 4 1 0 -0.224387 -2.343545 -0.409647 5 6 0 1.221006 -0.779077 0.240864 6 1 0 1.395904 -1.072785 1.314806 7 1 0 2.018509 -1.283735 -0.364048 8 6 0 1.341888 0.733751 0.111043 9 1 0 1.866622 1.145416 1.016702 10 8 0 -2.320837 -0.017504 -2.703298 11 1 0 1.986472 0.982946 -0.775948 12 1 0 0.065192 2.516416 -0.155829 13 6 0 -1.396347 -1.076390 -2.584686 14 6 0 0.023582 1.422371 -0.027969 15 6 0 -1.156364 0.815737 0.395297 16 1 0 -2.049804 1.420662 0.612869 17 6 0 -0.078366 -0.521355 -2.168926 18 1 0 0.852390 -1.070590 -2.331393 19 6 0 -0.213456 0.883184 -2.124186 20 1 0 0.566107 1.623868 -2.327133 21 6 0 -1.638122 1.189440 -2.445260 22 8 0 -2.303328 2.210806 -2.517896 23 8 0 -1.819902 -2.195220 -2.831076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100304 0.000000 3 C 1.395462 2.175932 0.000000 4 H 2.169243 2.513938 1.101861 0.000000 5 C 2.478388 3.459357 1.492457 2.227079 0.000000 6 H 2.867418 3.717574 2.118484 2.685872 1.127034 7 H 3.411617 4.319873 2.163765 2.481100 1.120986 8 C 2.909694 4.009237 2.508460 3.492003 1.523193 9 H 3.625778 4.685756 3.348447 4.310411 2.173113 10 O 3.257805 3.326396 3.600962 3.881547 4.668269 11 H 3.754383 4.840439 3.165857 4.010936 2.173607 12 H 3.393464 4.300653 3.801585 4.875193 3.514761 13 C 2.952714 3.142593 2.762196 2.776682 3.862986 14 C 2.394260 3.391685 2.709037 3.793322 2.520411 15 C 1.396823 2.171326 2.391971 3.390808 2.866909 16 H 2.171497 2.508719 3.395306 4.306616 3.959222 17 C 2.751890 3.426614 2.169942 2.537077 2.749886 18 H 3.419521 4.142644 2.415014 2.544204 2.614835 19 C 3.030014 3.805606 2.938684 3.653976 3.227112 20 H 3.891734 4.770243 3.703980 4.476829 3.577380 21 C 3.305283 3.721082 3.700288 4.315594 4.389183 22 O 4.116282 4.428787 4.750244 5.432202 5.382479 23 O 3.589960 3.487706 3.307940 2.903617 4.548560 6 7 8 9 10 6 H 0.000000 7 H 1.802966 0.000000 8 C 2.171528 2.180316 0.000000 9 H 2.287107 2.798270 1.124736 0.000000 10 O 5.574311 5.089731 4.679792 5.720629 0.000000 11 H 2.990995 2.304024 1.124429 1.803983 4.823742 12 H 4.100723 4.277844 2.208861 2.549435 4.313175 13 C 4.796114 4.078660 4.247528 5.343537 1.410671 14 C 3.148352 3.378712 1.493805 2.136548 3.837568 15 C 3.305463 3.881263 2.515708 3.103752 3.413441 16 H 4.310789 4.981897 3.496749 3.946800 3.624740 17 C 3.822818 2.869790 2.964907 4.087705 2.359682 18 H 3.686486 2.296892 3.075833 4.141146 3.364027 19 C 4.271126 3.574254 2.727210 3.776330 2.363824 20 H 4.606975 3.797016 2.709031 3.619598 3.342162 21 C 5.334892 4.880470 3.952569 4.926495 1.410459 22 O 6.257467 5.960634 4.730815 5.569284 2.236078 23 O 5.365595 4.653003 5.218415 6.289333 2.238239 11 12 13 14 15 11 H 0.000000 12 H 2.535230 0.000000 13 C 4.353832 4.576429 0.000000 14 C 2.146043 1.102277 3.846662 0.000000 15 C 3.358153 2.165237 3.538083 1.392636 0.000000 16 H 4.290912 2.502955 4.109335 2.170163 1.100685 17 C 2.909787 3.647084 1.489293 2.893469 3.086282 18 H 2.814704 4.268415 2.262964 3.493929 3.876617 19 C 2.582127 2.572843 2.334785 2.177392 2.690989 20 H 2.198725 2.400441 3.347977 2.370883 3.321386 21 C 3.995863 3.147005 2.282954 2.942586 2.905256 22 O 4.790031 3.358965 3.410680 3.497982 3.427600 23 O 5.367752 5.736727 1.221428 4.933843 4.462693 16 17 18 19 20 16 H 0.000000 17 C 3.923823 0.000000 18 H 4.826774 1.092868 0.000000 19 C 3.339539 1.411730 2.235217 0.000000 20 H 3.940544 2.245519 2.709627 1.094312 0.000000 21 C 3.094365 2.331527 3.365018 1.492164 2.249735 22 O 3.238872 3.540754 4.556413 2.507020 2.935054 23 O 4.998822 2.504638 2.942043 3.543576 4.531272 21 22 23 21 C 0.000000 22 O 1.221050 0.000000 23 O 3.411424 4.443517 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810719 0.468411 1.516143 2 1 0 -0.252933 0.869655 2.375531 3 6 0 -1.211631 1.300833 0.470363 4 1 0 -0.942442 2.369269 0.479320 5 6 0 -2.400261 0.896519 -0.336555 6 1 0 -3.314357 1.124688 0.281970 7 1 0 -2.481130 1.513641 -1.268879 8 6 0 -2.392015 -0.585750 -0.687165 9 1 0 -3.418346 -1.014537 -0.520378 10 8 0 2.153326 0.040692 0.233652 11 1 0 -2.164605 -0.710268 -1.781294 12 1 0 -1.348800 -2.450810 -0.128307 13 6 0 1.452262 1.166309 -0.247481 14 6 0 -1.410657 -1.377277 0.114005 15 6 0 -0.933531 -0.911369 1.336590 16 1 0 -0.500980 -1.608095 2.070742 17 6 0 0.259181 0.702119 -1.008454 18 1 0 -0.239570 1.342801 -1.739983 19 6 0 0.309292 -0.708333 -1.041558 20 1 0 -0.064646 -1.359410 -1.837667 21 6 0 1.499034 -1.116149 -0.238593 22 8 0 1.992743 -2.184721 0.086015 23 8 0 1.924190 2.257927 0.030978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2550065 0.8524899 0.6487392 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2064395892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.009875 -0.000423 -0.008163 Ang= 1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499828005907E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001863812 -0.004125813 -0.003559602 2 1 0.000020000 -0.000095565 0.000297052 3 6 -0.001273408 0.000147479 0.004267134 4 1 0.000832371 -0.000243646 0.001193525 5 6 -0.001622278 0.000471587 -0.000529071 6 1 0.000288374 -0.000085448 -0.000537633 7 1 -0.000473376 0.000214320 -0.000639465 8 6 -0.001649788 0.000073333 -0.001589025 9 1 -0.000876877 -0.000203511 0.000082530 10 8 0.001935490 0.000438611 -0.001263379 11 1 0.000708093 0.000470006 0.001210574 12 1 -0.000166271 0.000026569 0.000398116 13 6 0.000090092 0.001005611 0.001828266 14 6 -0.000626189 -0.000092253 0.002433643 15 6 0.002807804 0.003129474 -0.001004273 16 1 0.000051455 0.000032480 0.000405322 17 6 -0.002400162 0.006607468 -0.002304475 18 1 -0.000969926 -0.000092122 -0.000623779 19 6 0.000311896 -0.006042044 -0.002252645 20 1 -0.000524832 -0.001111397 -0.000066620 21 6 -0.000258307 -0.000958964 0.002474882 22 8 0.001306285 -0.001648019 -0.000778440 23 8 0.000625744 0.002081843 0.000557363 ------------------------------------------------------------------- Cartesian Forces: Max 0.006607468 RMS 0.001783340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005689343 RMS 0.000852289 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06480 0.00341 0.00520 0.00977 0.01289 Eigenvalues --- 0.01552 0.01785 0.01964 0.02316 0.02846 Eigenvalues --- 0.03127 0.03344 0.03456 0.03710 0.03828 Eigenvalues --- 0.04071 0.04649 0.05027 0.05315 0.06130 Eigenvalues --- 0.06260 0.06703 0.07199 0.07453 0.07752 Eigenvalues --- 0.08416 0.08697 0.09341 0.09586 0.10288 Eigenvalues --- 0.10626 0.11410 0.13022 0.14475 0.15640 Eigenvalues --- 0.15818 0.18222 0.20756 0.25000 0.25020 Eigenvalues --- 0.25512 0.27572 0.29344 0.30632 0.31042 Eigenvalues --- 0.31293 0.31406 0.31429 0.31497 0.32558 Eigenvalues --- 0.32685 0.32795 0.33091 0.34050 0.34058 Eigenvalues --- 0.34450 0.36427 0.37938 0.41985 0.42258 Eigenvalues --- 0.50460 0.96209 0.970361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D56 D84 D80 1 0.46174 0.45090 -0.18541 0.18266 -0.17652 D59 D91 D54 D92 D45 1 -0.17486 0.17331 -0.14746 0.14706 -0.14520 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00170 -0.00381 0.00339 -0.06480 2 R2 0.04786 -0.11727 0.00015 0.00341 3 R3 -0.03320 0.04411 0.00162 0.00520 4 R4 0.00514 -0.00882 -0.00010 0.00977 5 R5 0.01491 -0.03429 0.00049 0.01289 6 R6 -0.20972 0.46174 -0.00016 0.01552 7 R7 -0.00189 -0.00126 0.00004 0.01785 8 R8 -0.00130 -0.00157 -0.00029 0.01964 9 R9 0.00771 -0.02425 0.00037 0.02316 10 R10 -0.00111 -0.00680 0.00026 0.02846 11 R11 -0.00499 -0.00274 0.00000 0.03127 12 R12 0.01805 -0.03661 -0.00041 0.03344 13 R13 -0.00036 -0.02221 0.00040 0.03456 14 R14 0.00032 -0.02250 0.00009 0.03710 15 R15 0.39406 0.03690 -0.00031 0.03828 16 R16 0.00516 -0.00753 0.00068 0.04071 17 R17 0.00179 -0.02520 -0.00057 0.04649 18 R18 0.00117 -0.01388 -0.00076 0.05027 19 R19 0.04746 -0.11942 -0.00063 0.05315 20 R20 -0.17844 0.45090 0.00177 0.06130 21 R21 -0.00168 -0.00419 -0.00019 0.06260 22 R22 0.00885 -0.01279 0.00007 0.06703 23 R23 0.05007 -0.14211 0.00011 0.07199 24 R24 0.00314 -0.01464 0.00024 0.07453 25 R25 0.00304 -0.02520 -0.00070 0.07752 26 R26 0.00115 -0.01278 -0.00074 0.08416 27 A1 -0.00609 0.00460 0.00114 0.08697 28 A2 0.02434 -0.03289 0.00057 0.09341 29 A3 -0.01904 0.02558 0.00120 0.09586 30 A4 -0.01343 0.01221 -0.00050 0.10288 31 A5 -0.04856 0.02058 0.00001 0.10626 32 A6 0.08389 -0.06220 -0.00073 0.11410 33 A7 0.00431 0.01144 -0.00029 0.13022 34 A8 -0.00756 -0.00763 -0.00011 0.14475 35 A9 0.06727 -0.03965 -0.00001 0.15640 36 A10 0.00354 -0.01773 -0.00008 0.15818 37 A11 0.00052 0.00615 0.00037 0.18222 38 A12 -0.01294 0.01770 -0.00002 0.20756 39 A13 0.00250 -0.01085 0.00011 0.25000 40 A14 -0.00064 -0.00228 0.00006 0.25020 41 A15 0.00767 0.00462 -0.00035 0.25512 42 A16 0.00103 -0.00437 0.00061 0.27572 43 A17 0.01316 -0.00853 -0.00068 0.29344 44 A18 -0.01629 0.01851 -0.00039 0.30632 45 A19 -0.00181 -0.00326 -0.00120 0.31042 46 A20 0.00296 -0.00825 -0.00028 0.31293 47 A21 0.00165 0.00466 0.00030 0.31406 48 A22 0.00668 -0.02758 0.00028 0.31429 49 A23 -0.08038 0.05297 -0.00051 0.31497 50 A24 0.00344 -0.00006 0.00247 0.32558 51 A25 -0.00146 -0.00200 0.00009 0.32685 52 A26 -0.00198 0.00207 -0.00174 0.32795 53 A27 0.00269 0.00838 -0.00169 0.33091 54 A28 -0.04381 0.01599 -0.00017 0.34050 55 A29 0.09593 -0.04614 -0.00046 0.34058 56 A30 -0.01145 0.01564 -0.00238 0.34450 57 A31 -0.00344 -0.00788 0.00027 0.36427 58 A32 0.05905 -0.06116 -0.00146 0.37938 59 A33 -0.01881 0.02502 0.00452 0.41985 60 A34 0.02424 -0.03058 0.00031 0.42258 61 A35 -0.00587 0.00496 -0.00653 0.50460 62 A36 0.07054 -0.06109 0.00006 0.96209 63 A37 0.10229 -0.10303 -0.00334 0.97036 64 A38 -0.01016 -0.00887 0.000001000.00000 65 A39 -0.02347 0.02235 0.000001000.00000 66 A40 -0.00568 0.01360 0.000001000.00000 67 A41 -0.04711 0.04515 0.000001000.00000 68 A42 0.00702 -0.01617 0.000001000.00000 69 A43 0.09045 -0.10187 0.000001000.00000 70 A44 0.06785 -0.03610 0.000001000.00000 71 A45 -0.04661 0.04305 0.000001000.00000 72 A46 -0.00962 0.01533 0.000001000.00000 73 A47 -0.02806 0.02145 0.000001000.00000 74 A48 -0.02521 0.02103 0.000001000.00000 75 A49 0.00517 -0.00119 0.000001000.00000 76 A50 -0.00232 -0.00198 0.000001000.00000 77 A51 -0.00282 0.00295 0.000001000.00000 78 D1 0.00416 -0.01273 0.000001000.00000 79 D2 0.15800 -0.13405 0.000001000.00000 80 D3 0.04403 -0.05741 0.000001000.00000 81 D4 0.00629 0.00704 0.000001000.00000 82 D5 0.16013 -0.11428 0.000001000.00000 83 D6 0.04616 -0.03764 0.000001000.00000 84 D7 -0.01876 0.01686 0.000001000.00000 85 D8 -0.02223 0.01379 0.000001000.00000 86 D9 -0.02425 0.00134 0.000001000.00000 87 D10 -0.02772 -0.00172 0.000001000.00000 88 D11 -0.11103 0.09344 0.000001000.00000 89 D12 -0.10573 0.07350 0.000001000.00000 90 D13 -0.10487 0.09738 0.000001000.00000 91 D14 0.04249 -0.02476 0.000001000.00000 92 D15 0.04779 -0.04470 0.000001000.00000 93 D16 0.04865 -0.02082 0.000001000.00000 94 D17 0.01363 0.00341 0.000001000.00000 95 D18 0.01894 -0.01653 0.000001000.00000 96 D19 0.01979 0.00735 0.000001000.00000 97 D20 -0.03310 -0.01676 0.000001000.00000 98 D21 -0.02523 -0.02389 0.000001000.00000 99 D22 -0.01377 -0.02837 0.000001000.00000 100 D23 -0.03023 -0.01983 0.000001000.00000 101 D24 -0.02236 -0.02696 0.000001000.00000 102 D25 -0.01090 -0.03144 0.000001000.00000 103 D26 -0.01530 -0.01641 0.000001000.00000 104 D27 -0.00742 -0.02354 0.000001000.00000 105 D28 0.00403 -0.02803 0.000001000.00000 106 D29 -0.07728 0.02983 0.000001000.00000 107 D30 -0.07139 0.01856 0.000001000.00000 108 D31 -0.07085 0.03108 0.000001000.00000 109 D32 -0.07321 0.04246 0.000001000.00000 110 D33 -0.06731 0.03119 0.000001000.00000 111 D34 -0.06678 0.04371 0.000001000.00000 112 D35 -0.08025 0.05428 0.000001000.00000 113 D36 -0.07436 0.04301 0.000001000.00000 114 D37 -0.07382 0.05553 0.000001000.00000 115 D38 -0.07949 0.02372 0.000001000.00000 116 D39 -0.07232 0.01220 0.000001000.00000 117 D40 -0.06898 0.00310 0.000001000.00000 118 D41 0.04361 -0.01521 0.000001000.00000 119 D42 0.21114 -0.14443 0.000001000.00000 120 D43 0.08871 -0.04601 0.000001000.00000 121 D44 0.05094 -0.01598 0.000001000.00000 122 D45 0.21847 -0.14520 0.000001000.00000 123 D46 0.09604 -0.04677 0.000001000.00000 124 D47 0.05057 -0.01007 0.000001000.00000 125 D48 0.21810 -0.13930 0.000001000.00000 126 D49 0.09567 -0.04087 0.000001000.00000 127 D50 -0.00237 0.00362 0.000001000.00000 128 D51 0.00062 -0.00474 0.000001000.00000 129 D52 0.00445 -0.00844 0.000001000.00000 130 D53 0.00092 0.01228 0.000001000.00000 131 D54 0.18533 -0.14746 0.000001000.00000 132 D55 0.01428 -0.02859 0.000001000.00000 133 D56 0.17596 -0.18541 0.000001000.00000 134 D57 0.00010 0.00058 0.000001000.00000 135 D58 0.01050 -0.01804 0.000001000.00000 136 D59 0.17218 -0.17486 0.000001000.00000 137 D60 -0.00367 0.01113 0.000001000.00000 138 D61 -0.17105 0.13450 0.000001000.00000 139 D62 -0.17086 0.14144 0.000001000.00000 140 D63 0.00104 0.00134 0.000001000.00000 141 D64 0.00123 0.00829 0.000001000.00000 142 D65 -0.02845 0.04450 0.000001000.00000 143 D66 -0.02826 0.05144 0.000001000.00000 144 D67 -0.01395 -0.03339 0.000001000.00000 145 D68 0.00706 -0.04615 0.000001000.00000 146 D69 0.00613 -0.03776 0.000001000.00000 147 D70 0.00674 -0.03490 0.000001000.00000 148 D71 0.02775 -0.04766 0.000001000.00000 149 D72 0.02682 -0.03927 0.000001000.00000 150 D73 0.00729 -0.03379 0.000001000.00000 151 D74 0.02830 -0.04655 0.000001000.00000 152 D75 0.02737 -0.03816 0.000001000.00000 153 D76 0.00469 0.01960 0.000001000.00000 154 D77 0.11084 -0.10993 0.000001000.00000 155 D78 -0.07062 0.06081 0.000001000.00000 156 D79 0.07769 -0.04698 0.000001000.00000 157 D80 0.18384 -0.17652 0.000001000.00000 158 D81 0.00238 -0.00577 0.000001000.00000 159 D82 -0.09963 0.14145 0.000001000.00000 160 D83 0.00651 0.01192 0.000001000.00000 161 D84 -0.17495 0.18266 0.000001000.00000 162 D85 -0.15621 0.10479 0.000001000.00000 163 D86 0.04322 -0.08581 0.000001000.00000 164 D87 -0.03751 0.03632 0.000001000.00000 165 D88 -0.03302 0.01007 0.000001000.00000 166 D89 -0.00427 0.00887 0.000001000.00000 167 D90 0.00021 -0.01737 0.000001000.00000 168 D91 -0.17785 0.17331 0.000001000.00000 169 D92 -0.17336 0.14706 0.000001000.00000 RFO step: Lambda0=1.771175955D-04 Lambda=-8.39189627D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02394745 RMS(Int)= 0.00042580 Iteration 2 RMS(Cart)= 0.00045954 RMS(Int)= 0.00008020 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00008020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07927 0.00006 0.00000 0.00176 0.00176 2.08103 R2 2.63704 -0.00366 0.00000 0.00098 0.00098 2.63802 R3 2.63961 0.00252 0.00000 0.00650 0.00653 2.64614 R4 2.08222 -0.00013 0.00000 0.00080 0.00080 2.08301 R5 2.82033 -0.00196 0.00000 -0.00482 -0.00480 2.81553 R6 4.10060 0.00189 0.00000 -0.00359 -0.00360 4.09700 R7 2.12979 -0.00045 0.00000 -0.00302 -0.00302 2.12677 R8 2.11836 -0.00009 0.00000 0.00125 0.00125 2.11961 R9 2.87842 -0.00067 0.00000 0.00026 0.00023 2.87864 R10 2.12544 -0.00042 0.00000 -0.00252 -0.00252 2.12293 R11 2.12486 -0.00031 0.00000 -0.00081 -0.00078 2.12408 R12 2.82288 -0.00178 0.00000 -0.00548 -0.00551 2.81737 R13 2.66578 -0.00225 0.00000 -0.00483 -0.00483 2.66095 R14 2.66538 -0.00248 0.00000 -0.00636 -0.00629 2.65909 R15 4.15499 -0.00011 0.00000 -0.01685 -0.01684 4.13815 R16 2.08300 -0.00003 0.00000 0.00129 0.00129 2.08429 R17 2.81436 -0.00244 0.00000 -0.00855 -0.00862 2.80574 R18 2.30816 -0.00224 0.00000 -0.00205 -0.00205 2.30611 R19 2.63170 -0.00267 0.00000 0.00575 0.00579 2.63749 R20 4.11467 0.00107 0.00000 -0.03202 -0.03207 4.08261 R21 2.07999 0.00006 0.00000 0.00158 0.00158 2.08157 R22 2.06522 -0.00069 0.00000 -0.00237 -0.00237 2.06285 R23 2.66778 -0.00569 0.00000 -0.00469 -0.00471 2.66307 R24 2.06795 -0.00083 0.00000 -0.00183 -0.00182 2.06613 R25 2.81978 -0.00205 0.00000 -0.00642 -0.00639 2.81340 R26 2.30745 -0.00204 0.00000 -0.00180 -0.00180 2.30565 A1 2.10998 0.00013 0.00000 -0.00228 -0.00225 2.10774 A2 2.10039 0.00017 0.00000 0.00261 0.00264 2.10303 A3 2.05743 -0.00022 0.00000 -0.00083 -0.00089 2.05654 A4 2.09687 0.00003 0.00000 -0.00181 -0.00184 2.09504 A5 2.06280 0.00033 0.00000 0.00672 0.00661 2.06941 A6 1.72279 -0.00068 0.00000 -0.00716 -0.00713 1.71566 A7 2.05065 -0.00029 0.00000 -0.01065 -0.01061 2.04005 A8 1.67849 0.00090 0.00000 0.02981 0.02988 1.70838 A9 1.66756 -0.00041 0.00000 -0.00881 -0.00885 1.65872 A10 1.86961 -0.00028 0.00000 0.00238 0.00234 1.87195 A11 1.93691 -0.00009 0.00000 -0.00918 -0.00908 1.92783 A12 1.96467 0.00039 0.00000 0.00565 0.00540 1.97006 A13 1.86135 0.00016 0.00000 -0.00277 -0.00279 1.85856 A14 1.90469 0.00001 0.00000 0.00911 0.00917 1.91386 A15 1.92269 -0.00020 0.00000 -0.00503 -0.00499 1.91770 A16 1.90913 0.00011 0.00000 0.00851 0.00857 1.91770 A17 1.91011 -0.00038 0.00000 -0.00978 -0.00972 1.90039 A18 1.97767 0.00010 0.00000 0.00365 0.00346 1.98113 A19 1.86150 0.00002 0.00000 0.00075 0.00076 1.86226 A20 1.89435 -0.00039 0.00000 -0.00262 -0.00258 1.89176 A21 1.90745 0.00053 0.00000 -0.00058 -0.00057 1.90689 A22 1.88569 -0.00125 0.00000 -0.00365 -0.00355 1.88214 A23 1.82430 -0.00025 0.00000 -0.00367 -0.00377 1.82054 A24 1.90043 0.00045 0.00000 0.00284 0.00277 1.90320 A25 2.03013 -0.00037 0.00000 -0.00237 -0.00235 2.02778 A26 2.35262 -0.00008 0.00000 -0.00047 -0.00045 2.35217 A27 2.02086 0.00013 0.00000 -0.00192 -0.00207 2.01879 A28 2.11606 -0.00014 0.00000 -0.00374 -0.00385 2.11221 A29 1.64237 -0.00033 0.00000 0.00346 0.00338 1.64574 A30 2.09392 0.00005 0.00000 -0.00445 -0.00467 2.08925 A31 1.70946 0.00049 0.00000 0.02151 0.02157 1.73103 A32 1.66342 -0.00027 0.00000 0.00476 0.00479 1.66821 A33 2.06399 0.00001 0.00000 -0.00017 -0.00019 2.06380 A34 2.10016 0.00000 0.00000 0.00220 0.00221 2.10236 A35 2.10415 0.00001 0.00000 -0.00218 -0.00217 2.10198 A36 1.67979 -0.00052 0.00000 0.00093 0.00109 1.68088 A37 1.55589 -0.00018 0.00000 0.00171 0.00168 1.55757 A38 1.89199 0.00068 0.00000 0.00251 0.00238 1.89437 A39 2.12339 -0.00015 0.00000 -0.00533 -0.00532 2.11807 A40 1.87020 0.00026 0.00000 -0.00063 -0.00068 1.86951 A41 2.19717 -0.00012 0.00000 0.00326 0.00330 2.20047 A42 1.84052 0.00033 0.00000 0.00692 0.00680 1.84732 A43 1.50413 0.00002 0.00000 0.00824 0.00826 1.51239 A44 1.83409 -0.00038 0.00000 -0.00954 -0.00952 1.82457 A45 2.21349 -0.00001 0.00000 0.00163 0.00151 2.21500 A46 1.86371 0.00020 0.00000 -0.00106 -0.00098 1.86273 A47 2.09593 -0.00020 0.00000 -0.00406 -0.00404 2.09189 A48 1.70324 0.00002 0.00000 0.00846 0.00829 1.71153 A49 1.90274 0.00037 0.00000 0.00269 0.00240 1.90514 A50 2.02773 -0.00022 0.00000 -0.00052 -0.00095 2.02677 A51 2.35268 -0.00015 0.00000 -0.00172 -0.00215 2.35053 D1 0.03569 -0.00007 0.00000 -0.02906 -0.02909 0.00660 D2 -2.69532 -0.00019 0.00000 -0.01122 -0.01125 -2.70657 D3 1.82286 0.00058 0.00000 0.00142 0.00149 1.82435 D4 -2.91897 -0.00054 0.00000 -0.02638 -0.02640 -2.94537 D5 0.63321 -0.00066 0.00000 -0.00853 -0.00856 0.62465 D6 -1.13180 0.00012 0.00000 0.00410 0.00418 -1.12762 D7 -2.92364 -0.00017 0.00000 -0.00146 -0.00144 -2.92508 D8 0.03441 -0.00003 0.00000 -0.00260 -0.00261 0.03180 D9 0.03209 0.00029 0.00000 -0.00467 -0.00466 0.02743 D10 2.99014 0.00042 0.00000 -0.00581 -0.00584 2.98430 D11 1.33526 0.00048 0.00000 0.04704 0.04704 1.38231 D12 -2.92248 0.00046 0.00000 0.04023 0.04027 -2.88222 D13 -0.75841 0.00042 0.00000 0.03085 0.03084 -0.72757 D14 -1.40665 0.00029 0.00000 0.06246 0.06241 -1.34424 D15 0.61878 0.00027 0.00000 0.05565 0.05564 0.67442 D16 2.78286 0.00023 0.00000 0.04627 0.04621 2.82907 D17 3.13261 -0.00046 0.00000 0.03521 0.03514 -3.11543 D18 -1.12514 -0.00048 0.00000 0.02841 0.02837 -1.09677 D19 1.03894 -0.00053 0.00000 0.01902 0.01894 1.05787 D20 -1.10238 0.00022 0.00000 0.02341 0.02339 -1.07899 D21 3.05558 0.00042 0.00000 0.02853 0.02849 3.08407 D22 0.82504 0.00046 0.00000 0.02370 0.02366 0.84870 D23 1.02410 0.00033 0.00000 0.02732 0.02734 1.05144 D24 -1.10113 0.00053 0.00000 0.03244 0.03245 -1.06868 D25 2.95152 0.00057 0.00000 0.02761 0.02761 2.97913 D26 3.09216 0.00011 0.00000 0.01994 0.01995 3.11210 D27 0.96693 0.00031 0.00000 0.02506 0.02505 0.99198 D28 -1.26361 0.00035 0.00000 0.02024 0.02021 -1.24340 D29 2.36684 -0.00049 0.00000 -0.03367 -0.03368 2.33316 D30 -1.88279 -0.00062 0.00000 -0.03348 -0.03347 -1.91626 D31 0.25080 -0.00015 0.00000 -0.03888 -0.03892 0.21187 D32 0.29357 -0.00039 0.00000 -0.04623 -0.04625 0.24733 D33 2.32713 -0.00053 0.00000 -0.04604 -0.04604 2.28109 D34 -1.82247 -0.00005 0.00000 -0.05144 -0.05150 -1.87397 D35 -1.74442 -0.00048 0.00000 -0.04533 -0.04536 -1.78978 D36 0.28913 -0.00061 0.00000 -0.04514 -0.04515 0.24398 D37 2.42272 -0.00013 0.00000 -0.05054 -0.05060 2.37211 D38 1.80844 -0.00042 0.00000 -0.01497 -0.01511 1.79333 D39 -2.41125 -0.00048 0.00000 -0.00963 -0.00969 -2.42094 D40 -0.36662 -0.00065 0.00000 -0.01260 -0.01261 -0.37923 D41 -3.11022 -0.00008 0.00000 -0.00446 -0.00445 -3.11467 D42 0.37358 -0.00022 0.00000 0.02829 0.02824 0.40183 D43 -1.34975 0.00033 0.00000 0.02113 0.02113 -1.32862 D44 1.04862 -0.00001 0.00000 -0.01584 -0.01583 1.03279 D45 -1.75076 -0.00015 0.00000 0.01691 0.01686 -1.73389 D46 2.80909 0.00040 0.00000 0.00975 0.00976 2.81885 D47 -0.97516 -0.00011 0.00000 -0.01497 -0.01500 -0.99016 D48 2.50864 -0.00025 0.00000 0.01778 0.01769 2.52634 D49 0.78531 0.00030 0.00000 0.01061 0.01059 0.79589 D50 0.04811 -0.00056 0.00000 0.01098 0.01094 0.05905 D51 -3.09311 -0.00011 0.00000 0.00308 0.00304 -3.09007 D52 -0.01701 0.00043 0.00000 -0.01957 -0.01954 -0.03655 D53 3.13314 -0.00014 0.00000 -0.06355 -0.06355 3.06959 D54 -0.69370 0.00015 0.00000 0.02841 0.02837 -0.66534 D55 1.88352 0.00100 0.00000 0.00512 0.00506 1.88858 D56 -2.77898 0.00044 0.00000 0.00698 0.00697 -2.77201 D57 -0.06214 0.00041 0.00000 0.00223 0.00226 -0.05988 D58 -1.25854 0.00043 0.00000 0.01510 0.01504 -1.24349 D59 0.36214 -0.00013 0.00000 0.01696 0.01695 0.37909 D60 3.07898 -0.00016 0.00000 0.01221 0.01224 3.09123 D61 -0.54944 0.00027 0.00000 -0.00441 -0.00437 -0.55382 D62 2.77613 0.00013 0.00000 -0.00375 -0.00368 2.77245 D63 2.94844 0.00012 0.00000 0.02919 0.02911 2.97755 D64 -0.00917 -0.00002 0.00000 0.02986 0.02981 0.02064 D65 1.16217 -0.00031 0.00000 0.00199 0.00190 1.16407 D66 -1.79545 -0.00045 0.00000 0.00265 0.00260 -1.79285 D67 0.95003 -0.00008 0.00000 0.01859 0.01851 0.96854 D68 -1.27023 -0.00011 0.00000 0.01358 0.01349 -1.25674 D69 2.91581 0.00011 0.00000 0.01630 0.01623 2.93203 D70 2.98801 0.00006 0.00000 0.02054 0.02050 3.00851 D71 0.76774 0.00003 0.00000 0.01552 0.01548 0.78323 D72 -1.32940 0.00025 0.00000 0.01824 0.01822 -1.31119 D73 -1.17804 0.00015 0.00000 0.02117 0.02119 -1.15685 D74 2.88488 0.00011 0.00000 0.01616 0.01617 2.90105 D75 0.78773 0.00034 0.00000 0.01888 0.01890 0.80664 D76 0.19931 -0.00016 0.00000 -0.02380 -0.02391 0.17540 D77 1.89106 0.00013 0.00000 -0.00702 -0.00715 1.88390 D78 -1.74556 0.00005 0.00000 -0.01562 -0.01573 -1.76130 D79 1.99468 -0.00037 0.00000 -0.02203 -0.02203 1.97265 D80 -2.59677 -0.00009 0.00000 -0.00524 -0.00527 -2.60204 D81 0.04980 -0.00017 0.00000 -0.01385 -0.01385 0.03595 D82 -1.59468 -0.00041 0.00000 -0.02978 -0.02979 -1.62447 D83 0.09706 -0.00012 0.00000 -0.01300 -0.01303 0.08403 D84 2.74362 -0.00020 0.00000 -0.02161 -0.02161 2.72201 D85 -1.02982 -0.00072 0.00000 -0.02433 -0.02438 -1.05420 D86 2.66525 -0.00074 0.00000 -0.01573 -0.01583 2.64942 D87 -1.97131 -0.00045 0.00000 0.01785 0.01794 -1.95337 D88 1.15945 0.00028 0.00000 0.07349 0.07353 1.23298 D89 -0.02199 -0.00016 0.00000 0.02105 0.02107 -0.00093 D90 3.10877 0.00057 0.00000 0.07670 0.07666 -3.09776 D91 2.66456 -0.00018 0.00000 0.01500 0.01502 2.67958 D92 -0.48786 0.00055 0.00000 0.07064 0.07061 -0.41725 Item Value Threshold Converged? Maximum Force 0.005689 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.121084 0.001800 NO RMS Displacement 0.023904 0.001200 NO Predicted change in Energy=-3.639220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246762 -0.591135 0.321540 2 1 0 -2.213853 -1.102345 0.448479 3 6 0 -0.125220 -1.287377 -0.132496 4 1 0 -0.202335 -2.359966 -0.374638 5 6 0 1.226233 -0.773229 0.226768 6 1 0 1.434627 -1.093350 1.285401 7 1 0 2.011799 -1.255658 -0.412173 8 6 0 1.330771 0.742728 0.119857 9 1 0 1.835111 1.156253 1.034557 10 8 0 -2.322271 0.003240 -2.677690 11 1 0 1.986802 1.001320 -0.755451 12 1 0 0.048309 2.517349 -0.144415 13 6 0 -1.409786 -1.063160 -2.563906 14 6 0 0.012007 1.420235 -0.036978 15 6 0 -1.167340 0.805394 0.386204 16 1 0 -2.066426 1.406721 0.594515 17 6 0 -0.085001 -0.526474 -2.162226 18 1 0 0.833382 -1.089265 -2.339581 19 6 0 -0.202531 0.877123 -2.116985 20 1 0 0.583381 1.608830 -2.322813 21 6 0 -1.618968 1.199234 -2.443224 22 8 0 -2.253835 2.231864 -2.581971 23 8 0 -1.851608 -2.176923 -2.795332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101234 0.000000 3 C 1.395979 2.175811 0.000000 4 H 2.168930 2.511043 1.102283 0.000000 5 C 2.481501 3.462899 1.489914 2.218160 0.000000 6 H 2.893284 3.743251 2.116885 2.653242 1.125438 7 H 3.405605 4.315132 2.155476 2.474530 1.121649 8 C 2.909216 4.009570 2.510959 3.495948 1.523313 9 H 3.613820 4.673207 3.343088 4.301257 2.178567 10 O 3.241201 3.317680 3.601491 3.922107 4.650877 11 H 3.761882 4.849779 3.175979 4.029340 2.166158 12 H 3.399558 4.309419 3.808700 4.889175 3.514710 13 C 2.928342 3.118096 2.759010 2.816476 3.849742 14 C 2.399717 3.399049 2.712769 3.801300 2.520951 15 C 1.400279 2.176819 2.394734 3.395530 2.871701 16 H 2.176647 2.517633 3.399263 4.313006 3.965983 17 C 2.742802 3.417516 2.168039 2.563383 2.736332 18 H 3.414191 4.130265 2.414414 2.558984 2.615408 19 C 3.031931 3.813832 2.937556 3.676211 3.202843 20 H 3.896392 4.780695 3.699678 4.490443 3.547933 21 C 3.314797 3.743408 3.708636 4.353597 4.372029 22 O 4.172996 4.505794 4.787065 5.492347 5.387994 23 O 3.549008 3.436313 3.295816 2.934854 4.536138 6 7 8 9 10 6 H 0.000000 7 H 1.800342 0.000000 8 C 2.177260 2.177246 0.000000 9 H 2.298700 2.818077 1.123405 0.000000 10 O 5.569818 5.049906 4.660238 5.691576 0.000000 11 H 2.976174 2.283071 1.124015 1.803092 4.822786 12 H 4.123517 4.261756 2.205409 2.536773 4.284609 13 C 4.786309 4.046511 4.239630 5.329548 1.408114 14 C 3.176577 3.361598 1.490889 2.131099 3.798695 15 C 3.344251 3.871985 2.513051 3.091630 3.371166 16 H 4.357183 4.973289 3.493871 3.934255 3.569669 17 C 3.810085 2.826830 2.970384 4.091188 2.356199 18 H 3.674508 2.265228 3.106835 4.174999 3.356490 19 C 4.259023 3.515451 2.715241 3.763258 2.360373 20 H 4.587549 3.727763 2.697287 3.611591 3.338662 21 C 5.336949 4.830541 3.934303 4.901782 1.407128 22 O 6.294312 5.921695 4.729355 5.563784 2.231728 23 O 5.350313 4.631856 5.210587 6.274552 2.233489 11 12 13 14 15 11 H 0.000000 12 H 2.535638 0.000000 13 C 4.366852 4.560705 0.000000 14 C 2.142780 1.102959 3.817606 0.000000 15 C 3.360115 2.165675 3.500489 1.395698 0.000000 16 H 4.291318 2.500323 4.062895 2.172291 1.101518 17 C 2.933519 3.654339 1.484734 2.883706 3.072430 18 H 2.865378 4.294503 2.254507 3.503459 3.875890 19 C 2.581158 2.577653 2.328498 2.160422 2.683646 20 H 2.189813 2.420150 3.342211 2.363700 3.324049 21 C 3.986141 3.130777 2.275247 2.915294 2.892186 22 O 4.778432 3.364974 3.401461 3.502823 3.467759 23 O 5.384768 5.716051 1.220341 4.901135 4.414137 16 17 18 19 20 16 H 0.000000 17 C 3.906777 0.000000 18 H 4.821592 1.091612 0.000000 19 C 3.332688 1.409236 2.233684 0.000000 20 H 3.946280 2.243222 2.709704 1.093351 0.000000 21 C 3.077520 2.325958 3.355888 1.488785 2.243347 22 O 3.287255 3.533901 4.540876 2.501876 2.916355 23 O 4.937582 2.499141 2.932555 3.536497 4.525966 21 22 23 21 C 0.000000 22 O 1.220095 0.000000 23 O 3.402431 4.432236 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818903 0.515332 1.503729 2 1 0 -0.271388 0.959167 2.349869 3 6 0 -1.240052 1.305265 0.432563 4 1 0 -1.020298 2.385384 0.423636 5 6 0 -2.405987 0.848217 -0.374621 6 1 0 -3.335343 1.107770 0.204637 7 1 0 -2.462539 1.417970 -1.339131 8 6 0 -2.379972 -0.648303 -0.657881 9 1 0 -3.392505 -1.092362 -0.458817 10 8 0 2.135393 0.062830 0.249633 11 1 0 -2.166132 -0.808232 -1.749716 12 1 0 -1.305748 -2.473210 -0.041778 13 6 0 1.428369 1.170813 -0.255616 14 6 0 -1.373250 -1.389885 0.154102 15 6 0 -0.904828 -0.875303 1.363961 16 1 0 -0.451111 -1.541049 2.115137 17 6 0 0.249026 0.686886 -1.016798 18 1 0 -0.240180 1.313292 -1.765069 19 6 0 0.309451 -0.721034 -1.024278 20 1 0 -0.055767 -1.389783 -1.808374 21 6 0 1.503504 -1.102933 -0.221240 22 8 0 2.042857 -2.159304 0.064789 23 8 0 1.883857 2.269814 0.016338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580824 0.8565257 0.6514793 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7129941209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.009303 -0.000373 -0.007291 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502412714491E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001630814 0.001416884 -0.003485923 2 1 0.000646659 0.000560618 0.000580568 3 6 -0.002632999 0.000543861 0.003986182 4 1 0.000247201 0.000208025 -0.000169554 5 6 0.000349527 0.000731578 -0.000645865 6 1 0.000309215 0.000472616 0.000475199 7 1 0.000110345 0.000092111 -0.000300005 8 6 0.000061426 -0.001457046 -0.002117749 9 1 -0.000321732 -0.000641624 0.000916718 10 8 -0.001091547 0.000105496 -0.001735000 11 1 0.001249676 0.001169067 0.000990620 12 1 -0.000373874 -0.000338886 -0.000664395 13 6 -0.001265260 -0.001784899 0.002337959 14 6 -0.004311423 -0.000635240 0.003521241 15 6 0.002769888 -0.001093518 -0.001697188 16 1 0.000640530 -0.000675635 0.000539821 17 6 0.000811080 0.002151584 -0.000679562 18 1 0.000228412 -0.000330357 -0.000738549 19 6 0.002077442 -0.001490102 0.000815665 20 1 0.000419314 -0.000587231 -0.000722438 21 6 -0.000315896 0.001736447 -0.001912292 22 8 -0.000816527 0.001212450 0.001260117 23 8 -0.000422273 -0.001366197 -0.000555572 ------------------------------------------------------------------- Cartesian Forces: Max 0.004311423 RMS 0.001433328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003690037 RMS 0.000657109 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06388 0.00166 0.00360 0.01027 0.01268 Eigenvalues --- 0.01659 0.01789 0.01984 0.02404 0.02846 Eigenvalues --- 0.03154 0.03350 0.03470 0.03703 0.03831 Eigenvalues --- 0.04081 0.04662 0.05007 0.05277 0.06056 Eigenvalues --- 0.06273 0.06713 0.07127 0.07452 0.07720 Eigenvalues --- 0.08456 0.08697 0.09358 0.09600 0.10328 Eigenvalues --- 0.10672 0.11416 0.12997 0.14463 0.15632 Eigenvalues --- 0.15816 0.18270 0.20766 0.24984 0.25012 Eigenvalues --- 0.25488 0.27558 0.29356 0.30621 0.31091 Eigenvalues --- 0.31294 0.31414 0.31429 0.31517 0.32620 Eigenvalues --- 0.32685 0.32844 0.33134 0.34050 0.34058 Eigenvalues --- 0.34443 0.36443 0.38029 0.41969 0.42246 Eigenvalues --- 0.50438 0.96209 0.970541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D56 D84 D80 1 0.46162 0.44737 -0.18746 0.18215 -0.17686 D91 D59 D92 D54 D45 1 0.17678 -0.17276 0.16111 -0.14705 -0.14565 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00171 -0.00284 0.00083 -0.06388 2 R2 0.04823 -0.11449 -0.00130 0.00166 3 R3 -0.03306 0.04747 -0.00023 0.00360 4 R4 0.00524 -0.00858 -0.00032 0.01027 5 R5 0.01535 -0.03560 0.00045 0.01268 6 R6 -0.21258 0.46162 -0.00073 0.01659 7 R7 -0.00201 -0.00197 0.00018 0.01789 8 R8 -0.00126 -0.00162 -0.00066 0.01984 9 R9 0.00737 -0.02274 0.00141 0.02404 10 R10 -0.00120 -0.00755 0.00021 0.02846 11 R11 -0.00452 -0.00312 -0.00008 0.03154 12 R12 0.01777 -0.03741 -0.00009 0.03350 13 R13 -0.00058 -0.02420 -0.00001 0.03470 14 R14 0.00007 -0.02463 0.00012 0.03703 15 R15 0.38863 0.03003 -0.00013 0.03831 16 R16 0.00526 -0.00711 -0.00016 0.04081 17 R17 0.00181 -0.02854 -0.00093 0.04662 18 R18 0.00109 -0.01465 -0.00062 0.05007 19 R19 0.04769 -0.11558 -0.00040 0.05277 20 R20 -0.18270 0.44737 0.00193 0.06056 21 R21 -0.00169 -0.00323 -0.00021 0.06273 22 R22 0.00894 -0.01355 -0.00030 0.06713 23 R23 0.05093 -0.14273 -0.00039 0.07127 24 R24 0.00312 -0.01500 0.00022 0.07452 25 R25 0.00306 -0.02804 -0.00042 0.07720 26 R26 0.00108 -0.01344 0.00031 0.08456 27 A1 -0.00624 0.00386 -0.00080 0.08697 28 A2 0.02430 -0.03193 -0.00024 0.09358 29 A3 -0.01865 0.02474 0.00048 0.09600 30 A4 -0.01532 0.01266 -0.00032 0.10328 31 A5 -0.04755 0.02079 0.00025 0.10672 32 A6 0.08264 -0.06168 -0.00014 0.11416 33 A7 0.00249 0.01130 0.00001 0.12997 34 A8 -0.00495 -0.00376 0.00001 0.14463 35 A9 0.06633 -0.04105 0.00003 0.15632 36 A10 0.00383 -0.01793 0.00064 0.15816 37 A11 0.00033 0.00449 0.00001 0.18270 38 A12 -0.01314 0.01831 0.00170 0.20766 39 A13 0.00244 -0.01167 -0.00036 0.24984 40 A14 0.00000 0.00048 -0.00030 0.25012 41 A15 0.00731 0.00403 0.00036 0.25488 42 A16 0.00144 -0.00201 -0.00051 0.27558 43 A17 0.01316 -0.01124 0.00023 0.29356 44 A18 -0.01680 0.01985 0.00045 0.30621 45 A19 -0.00182 -0.00297 0.00075 0.31091 46 A20 0.00333 -0.00834 0.00026 0.31294 47 A21 0.00144 0.00346 -0.00002 0.31414 48 A22 0.00676 -0.02873 -0.00003 0.31429 49 A23 -0.08099 0.05477 0.00041 0.31517 50 A24 0.00373 0.00075 -0.00235 0.32620 51 A25 -0.00156 -0.00264 -0.00015 0.32685 52 A26 -0.00215 0.00179 -0.00249 0.32844 53 A27 0.00046 0.00923 0.00262 0.33134 54 A28 -0.04524 0.01660 -0.00017 0.34050 55 A29 0.09504 -0.04515 -0.00050 0.34058 56 A30 -0.01346 0.01630 -0.00042 0.34443 57 A31 -0.00128 -0.00478 -0.00104 0.36443 58 A32 0.05962 -0.06088 0.00521 0.38029 59 A33 -0.01878 0.02416 0.00141 0.41969 60 A34 0.02441 -0.02948 0.00015 0.42246 61 A35 -0.00592 0.00444 -0.00147 0.50438 62 A36 0.07127 -0.06101 -0.00009 0.96209 63 A37 0.10199 -0.10344 0.00193 0.97054 64 A38 -0.00945 -0.00830 0.000001000.00000 65 A39 -0.02394 0.02239 0.000001000.00000 66 A40 -0.00601 0.01329 0.000001000.00000 67 A41 -0.04774 0.04636 0.000001000.00000 68 A42 0.00756 -0.01546 0.000001000.00000 69 A43 0.09115 -0.10252 0.000001000.00000 70 A44 0.06738 -0.03667 0.000001000.00000 71 A45 -0.04822 0.04474 0.000001000.00000 72 A46 -0.00972 0.01464 0.000001000.00000 73 A47 -0.02788 0.02188 0.000001000.00000 74 A48 -0.02696 0.02314 0.000001000.00000 75 A49 0.00535 -0.00033 0.000001000.00000 76 A50 -0.00246 -0.00239 0.000001000.00000 77 A51 -0.00309 0.00325 0.000001000.00000 78 D1 0.00323 -0.01957 0.000001000.00000 79 D2 0.15855 -0.13782 0.000001000.00000 80 D3 0.04510 -0.05935 0.000001000.00000 81 D4 0.00414 0.00355 0.000001000.00000 82 D5 0.15946 -0.11471 0.000001000.00000 83 D6 0.04601 -0.03624 0.000001000.00000 84 D7 -0.01941 0.01889 0.000001000.00000 85 D8 -0.02193 0.01413 0.000001000.00000 86 D9 -0.02377 -0.00012 0.000001000.00000 87 D10 -0.02628 -0.00487 0.000001000.00000 88 D11 -0.10929 0.09995 0.000001000.00000 89 D12 -0.10406 0.07833 0.000001000.00000 90 D13 -0.10382 0.10025 0.000001000.00000 91 D14 0.04502 -0.01485 0.000001000.00000 92 D15 0.05025 -0.03647 0.000001000.00000 93 D16 0.05050 -0.01454 0.000001000.00000 94 D17 0.01468 0.00923 0.000001000.00000 95 D18 0.01990 -0.01239 0.000001000.00000 96 D19 0.02015 0.00953 0.000001000.00000 97 D20 -0.03260 -0.01263 0.000001000.00000 98 D21 -0.02459 -0.01944 0.000001000.00000 99 D22 -0.01296 -0.02461 0.000001000.00000 100 D23 -0.02880 -0.01612 0.000001000.00000 101 D24 -0.02079 -0.02294 0.000001000.00000 102 D25 -0.00916 -0.02810 0.000001000.00000 103 D26 -0.01359 -0.01357 0.000001000.00000 104 D27 -0.00558 -0.02039 0.000001000.00000 105 D28 0.00605 -0.02555 0.000001000.00000 106 D29 -0.07816 0.02816 0.000001000.00000 107 D30 -0.07198 0.01699 0.000001000.00000 108 D31 -0.07190 0.02666 0.000001000.00000 109 D32 -0.07448 0.03862 0.000001000.00000 110 D33 -0.06830 0.02746 0.000001000.00000 111 D34 -0.06822 0.03713 0.000001000.00000 112 D35 -0.08169 0.05015 0.000001000.00000 113 D36 -0.07550 0.03898 0.000001000.00000 114 D37 -0.07543 0.04865 0.000001000.00000 115 D38 -0.07970 0.02411 0.000001000.00000 116 D39 -0.07206 0.01417 0.000001000.00000 117 D40 -0.06839 0.00451 0.000001000.00000 118 D41 0.04243 -0.01733 0.000001000.00000 119 D42 0.21094 -0.14097 0.000001000.00000 120 D43 0.08939 -0.04398 0.000001000.00000 121 D44 0.04942 -0.02201 0.000001000.00000 122 D45 0.21793 -0.14565 0.000001000.00000 123 D46 0.09637 -0.04865 0.000001000.00000 124 D47 0.04897 -0.01576 0.000001000.00000 125 D48 0.21748 -0.13940 0.000001000.00000 126 D49 0.09593 -0.04240 0.000001000.00000 127 D50 -0.00259 0.00851 0.000001000.00000 128 D51 0.00035 -0.00309 0.000001000.00000 129 D52 0.00413 -0.01304 0.000001000.00000 130 D53 -0.00051 -0.00047 0.000001000.00000 131 D54 0.18590 -0.14705 0.000001000.00000 132 D55 0.01581 -0.03105 0.000001000.00000 133 D56 0.17662 -0.18746 0.000001000.00000 134 D57 0.00067 -0.00245 0.000001000.00000 135 D58 0.01208 -0.01635 0.000001000.00000 136 D59 0.17288 -0.17276 0.000001000.00000 137 D60 -0.00306 0.01225 0.000001000.00000 138 D61 -0.17007 0.13406 0.000001000.00000 139 D62 -0.17088 0.14254 0.000001000.00000 140 D63 0.00260 0.00699 0.000001000.00000 141 D64 0.00178 0.01547 0.000001000.00000 142 D65 -0.02912 0.04592 0.000001000.00000 143 D66 -0.02994 0.05440 0.000001000.00000 144 D67 -0.01285 -0.03136 0.000001000.00000 145 D68 0.00814 -0.04402 0.000001000.00000 146 D69 0.00728 -0.03643 0.000001000.00000 147 D70 0.00825 -0.03259 0.000001000.00000 148 D71 0.02924 -0.04524 0.000001000.00000 149 D72 0.02838 -0.03765 0.000001000.00000 150 D73 0.00888 -0.03187 0.000001000.00000 151 D74 0.02987 -0.04452 0.000001000.00000 152 D75 0.02901 -0.03694 0.000001000.00000 153 D76 0.00276 0.01875 0.000001000.00000 154 D77 0.10939 -0.11043 0.000001000.00000 155 D78 -0.07222 0.06053 0.000001000.00000 156 D79 0.07678 -0.04768 0.000001000.00000 157 D80 0.18341 -0.17686 0.000001000.00000 158 D81 0.00179 -0.00589 0.000001000.00000 159 D82 -0.10153 0.14036 0.000001000.00000 160 D83 0.00510 0.01118 0.000001000.00000 161 D84 -0.17652 0.18215 0.000001000.00000 162 D85 -0.15791 0.10565 0.000001000.00000 163 D86 0.04143 -0.08462 0.000001000.00000 164 D87 -0.03721 0.03931 0.000001000.00000 165 D88 -0.03143 0.02363 0.000001000.00000 166 D89 -0.00382 0.01218 0.000001000.00000 167 D90 0.00196 -0.00350 0.000001000.00000 168 D91 -0.17761 0.17678 0.000001000.00000 169 D92 -0.17183 0.16111 0.000001000.00000 RFO step: Lambda0=1.079178218D-05 Lambda=-1.06866924D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04686141 RMS(Int)= 0.00111655 Iteration 2 RMS(Cart)= 0.00136718 RMS(Int)= 0.00031743 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00031743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08103 -0.00076 0.00000 -0.00342 -0.00342 2.07761 R2 2.63802 -0.00287 0.00000 -0.01277 -0.01274 2.62528 R3 2.64614 -0.00245 0.00000 -0.01958 -0.01939 2.62676 R4 2.08301 -0.00018 0.00000 -0.00022 -0.00022 2.08280 R5 2.81553 0.00029 0.00000 0.00365 0.00361 2.81914 R6 4.09700 0.00073 0.00000 0.03238 0.03242 4.12942 R7 2.12677 0.00037 0.00000 0.00018 0.00018 2.12695 R8 2.11961 0.00021 0.00000 0.00380 0.00380 2.12341 R9 2.87864 -0.00152 0.00000 -0.00879 -0.00882 2.86982 R10 2.12293 0.00037 0.00000 0.00116 0.00116 2.12408 R11 2.12408 0.00047 0.00000 0.00064 0.00063 2.12471 R12 2.81737 0.00042 0.00000 0.00303 0.00303 2.82041 R13 2.66095 0.00166 0.00000 0.00873 0.00909 2.67004 R14 2.65909 0.00157 0.00000 0.00648 0.00673 2.66582 R15 4.13815 0.00072 0.00000 -0.00410 -0.00399 4.13416 R16 2.08429 -0.00028 0.00000 -0.00080 -0.00080 2.08349 R17 2.80574 0.00245 0.00000 0.01314 0.01312 2.81886 R18 2.30611 0.00151 0.00000 0.00300 0.00300 2.30911 R19 2.63749 -0.00369 0.00000 -0.01372 -0.01355 2.62393 R20 4.08261 0.00039 0.00000 -0.00470 -0.00499 4.07761 R21 2.08157 -0.00079 0.00000 -0.00397 -0.00397 2.07760 R22 2.06285 0.00048 0.00000 0.00203 0.00203 2.06488 R23 2.66307 -0.00032 0.00000 0.00686 0.00630 2.66937 R24 2.06613 0.00037 0.00000 0.00496 0.00510 2.07123 R25 2.81340 0.00214 0.00000 0.01221 0.01201 2.82540 R26 2.30565 0.00131 0.00000 0.00262 0.00262 2.30827 A1 2.10774 0.00009 0.00000 0.00094 0.00111 2.10884 A2 2.10303 -0.00061 0.00000 -0.00637 -0.00620 2.09683 A3 2.05654 0.00065 0.00000 0.00550 0.00514 2.06168 A4 2.09504 0.00034 0.00000 -0.00448 -0.00429 2.09075 A5 2.06941 -0.00005 0.00000 0.01855 0.01810 2.08751 A6 1.71566 -0.00055 0.00000 -0.02240 -0.02231 1.69335 A7 2.04005 -0.00015 0.00000 -0.01040 -0.01012 2.02993 A8 1.70838 -0.00015 0.00000 0.02462 0.02484 1.73322 A9 1.65872 0.00038 0.00000 -0.01069 -0.01085 1.64787 A10 1.87195 0.00038 0.00000 0.00487 0.00536 1.87731 A11 1.92783 0.00026 0.00000 -0.00116 -0.00086 1.92698 A12 1.97006 -0.00040 0.00000 0.00514 0.00381 1.97388 A13 1.85856 0.00005 0.00000 -0.00440 -0.00460 1.85396 A14 1.91386 -0.00053 0.00000 -0.00041 -0.00006 1.91381 A15 1.91770 0.00026 0.00000 -0.00437 -0.00397 1.91373 A16 1.91770 -0.00055 0.00000 -0.00218 -0.00183 1.91587 A17 1.90039 0.00055 0.00000 -0.00422 -0.00420 1.89619 A18 1.98113 -0.00021 0.00000 0.00170 0.00114 1.98227 A19 1.86226 0.00003 0.00000 0.00038 0.00042 1.86268 A20 1.89176 0.00008 0.00000 -0.00166 -0.00161 1.89015 A21 1.90689 0.00011 0.00000 0.00600 0.00611 1.91299 A22 1.88214 0.00008 0.00000 0.00253 0.00238 1.88452 A23 1.82054 -0.00012 0.00000 -0.01007 -0.01093 1.80960 A24 1.90320 -0.00044 0.00000 -0.00292 -0.00349 1.89972 A25 2.02778 0.00028 0.00000 0.00139 0.00142 2.02920 A26 2.35217 0.00016 0.00000 0.00180 0.00182 2.35399 A27 2.01879 -0.00020 0.00000 -0.00079 -0.00071 2.01808 A28 2.11221 -0.00001 0.00000 0.00107 0.00085 2.11306 A29 1.64574 0.00008 0.00000 0.00211 0.00155 1.64730 A30 2.08925 0.00030 0.00000 -0.00810 -0.00816 2.08109 A31 1.73103 -0.00023 0.00000 0.01456 0.01479 1.74582 A32 1.66821 -0.00012 0.00000 0.00449 0.00473 1.67295 A33 2.06380 0.00053 0.00000 0.00434 0.00411 2.06791 A34 2.10236 -0.00056 0.00000 -0.00535 -0.00526 2.09711 A35 2.10198 0.00009 0.00000 0.00163 0.00175 2.10373 A36 1.68088 -0.00011 0.00000 -0.01477 -0.01414 1.66674 A37 1.55757 0.00022 0.00000 -0.01088 -0.01058 1.54698 A38 1.89437 -0.00051 0.00000 -0.00425 -0.00510 1.88927 A39 2.11807 -0.00027 0.00000 0.00158 0.00151 2.11958 A40 1.86951 0.00036 0.00000 0.00206 0.00155 1.87107 A41 2.20047 0.00006 0.00000 0.00994 0.01004 2.21050 A42 1.84732 -0.00015 0.00000 0.00636 0.00554 1.85286 A43 1.51239 0.00027 0.00000 0.01100 0.01089 1.52328 A44 1.82457 -0.00029 0.00000 -0.01971 -0.01903 1.80555 A45 2.21500 0.00008 0.00000 0.01135 0.01147 2.22647 A46 1.86273 0.00029 0.00000 0.00009 -0.00029 1.86244 A47 2.09189 -0.00032 0.00000 -0.01161 -0.01129 2.08060 A48 1.71153 0.00022 0.00000 0.03117 0.03035 1.74188 A49 1.90514 -0.00025 0.00000 -0.00128 -0.00265 1.90248 A50 2.02677 0.00041 0.00000 0.00520 0.00481 2.03158 A51 2.35053 -0.00014 0.00000 -0.00139 -0.00177 2.34876 D1 0.00660 0.00045 0.00000 -0.02274 -0.02277 -0.01617 D2 -2.70657 0.00013 0.00000 -0.02974 -0.03008 -2.73665 D3 1.82435 0.00002 0.00000 -0.00888 -0.00850 1.81585 D4 -2.94537 -0.00023 0.00000 -0.02248 -0.02239 -2.96776 D5 0.62465 -0.00055 0.00000 -0.02948 -0.02970 0.59495 D6 -1.12762 -0.00066 0.00000 -0.00863 -0.00812 -1.13574 D7 -2.92508 -0.00048 0.00000 -0.01135 -0.01130 -2.93638 D8 0.03180 -0.00008 0.00000 -0.00739 -0.00740 0.02440 D9 0.02743 0.00027 0.00000 -0.01077 -0.01085 0.01657 D10 2.98430 0.00068 0.00000 -0.00681 -0.00695 2.97735 D11 1.38231 0.00008 0.00000 0.08257 0.08274 1.46504 D12 -2.88222 0.00049 0.00000 0.07947 0.07983 -2.80239 D13 -0.72757 0.00072 0.00000 0.07662 0.07677 -0.65080 D14 -1.34424 -0.00035 0.00000 0.07464 0.07456 -1.26968 D15 0.67442 0.00006 0.00000 0.07154 0.07165 0.74608 D16 2.82907 0.00030 0.00000 0.06869 0.06860 2.89766 D17 -3.11543 -0.00036 0.00000 0.05435 0.05406 -3.06137 D18 -1.09677 0.00005 0.00000 0.05126 0.05115 -1.04562 D19 1.05787 0.00029 0.00000 0.04840 0.04810 1.10597 D20 -1.07899 -0.00030 0.00000 0.06242 0.06269 -1.01630 D21 3.08407 -0.00005 0.00000 0.06292 0.06293 -3.13619 D22 0.84870 -0.00008 0.00000 0.05772 0.05762 0.90632 D23 1.05144 -0.00013 0.00000 0.05841 0.05866 1.11010 D24 -1.06868 0.00012 0.00000 0.05892 0.05889 -1.00979 D25 2.97913 0.00009 0.00000 0.05372 0.05359 3.03272 D26 3.11210 -0.00024 0.00000 0.04986 0.05025 -3.12083 D27 0.99198 0.00002 0.00000 0.05036 0.05049 1.04247 D28 -1.24340 -0.00001 0.00000 0.04516 0.04518 -1.19821 D29 2.33316 -0.00044 0.00000 -0.07863 -0.07856 2.25461 D30 -1.91626 -0.00040 0.00000 -0.08183 -0.08147 -1.99773 D31 0.21187 0.00000 0.00000 -0.07606 -0.07592 0.13595 D32 0.24733 -0.00029 0.00000 -0.08784 -0.08781 0.15952 D33 2.28109 -0.00026 0.00000 -0.09104 -0.09072 2.19037 D34 -1.87397 0.00015 0.00000 -0.08527 -0.08517 -1.95914 D35 -1.78978 -0.00020 0.00000 -0.07973 -0.07991 -1.86969 D36 0.24398 -0.00017 0.00000 -0.08294 -0.08283 0.16116 D37 2.37211 0.00024 0.00000 -0.07716 -0.07728 2.29483 D38 1.79333 -0.00009 0.00000 -0.03915 -0.03989 1.75344 D39 -2.42094 -0.00044 0.00000 -0.04375 -0.04402 -2.46496 D40 -0.37923 -0.00027 0.00000 -0.04241 -0.04253 -0.42176 D41 -3.11467 -0.00024 0.00000 0.01351 0.01368 -3.10099 D42 0.40183 -0.00058 0.00000 0.03760 0.03768 0.43950 D43 -1.32862 -0.00049 0.00000 0.03081 0.03098 -1.29764 D44 1.03279 0.00054 0.00000 0.01637 0.01643 1.04922 D45 -1.73389 0.00020 0.00000 0.04046 0.04042 -1.69347 D46 2.81885 0.00029 0.00000 0.03367 0.03372 2.85257 D47 -0.99016 0.00041 0.00000 0.01360 0.01352 -0.97664 D48 2.52634 0.00006 0.00000 0.03769 0.03751 2.56385 D49 0.79589 0.00016 0.00000 0.03090 0.03081 0.82671 D50 0.05905 -0.00073 0.00000 0.01719 0.01710 0.07615 D51 -3.09007 -0.00021 0.00000 0.04649 0.04630 -3.04377 D52 -0.03655 0.00043 0.00000 -0.05651 -0.05635 -0.09290 D53 3.06959 0.00092 0.00000 0.00325 0.00368 3.07328 D54 -0.66534 0.00070 0.00000 0.07100 0.07096 -0.59437 D55 1.88858 0.00022 0.00000 0.02080 0.02017 1.90875 D56 -2.77201 0.00038 0.00000 -0.00091 -0.00081 -2.77283 D57 -0.05988 0.00072 0.00000 0.03041 0.03054 -0.02934 D58 -1.24349 -0.00043 0.00000 -0.01623 -0.01677 -1.26027 D59 0.37909 -0.00028 0.00000 -0.03793 -0.03775 0.34134 D60 3.09123 0.00007 0.00000 -0.00662 -0.00640 3.08482 D61 -0.55382 0.00020 0.00000 0.00728 0.00744 -0.54638 D62 2.77245 -0.00013 0.00000 0.00409 0.00429 2.77674 D63 2.97755 -0.00005 0.00000 0.03068 0.03063 3.00818 D64 0.02064 -0.00038 0.00000 0.02749 0.02748 0.04811 D65 1.16407 0.00022 0.00000 0.01277 0.01239 1.17646 D66 -1.79285 -0.00011 0.00000 0.00957 0.00924 -1.78360 D67 0.96854 0.00059 0.00000 0.05536 0.05546 1.02401 D68 -1.25674 0.00045 0.00000 0.03909 0.03902 -1.21772 D69 2.93203 0.00074 0.00000 0.04983 0.04944 2.98147 D70 3.00851 0.00037 0.00000 0.05744 0.05762 3.06613 D71 0.78323 0.00023 0.00000 0.04117 0.04117 0.82440 D72 -1.31119 0.00051 0.00000 0.05190 0.05160 -1.25959 D73 -1.15685 0.00060 0.00000 0.05326 0.05363 -1.10322 D74 2.90105 0.00046 0.00000 0.03700 0.03718 2.93823 D75 0.80664 0.00075 0.00000 0.04773 0.04760 0.85424 D76 0.17540 -0.00053 0.00000 -0.06445 -0.06442 0.11098 D77 1.88390 -0.00027 0.00000 -0.04053 -0.04092 1.84299 D78 -1.76130 -0.00026 0.00000 -0.04505 -0.04527 -1.80656 D79 1.97265 -0.00070 0.00000 -0.08189 -0.08167 1.89098 D80 -2.60204 -0.00044 0.00000 -0.05797 -0.05816 -2.66020 D81 0.03595 -0.00043 0.00000 -0.06249 -0.06251 -0.02656 D82 -1.62447 -0.00043 0.00000 -0.05147 -0.05108 -1.67556 D83 0.08403 -0.00017 0.00000 -0.02755 -0.02758 0.05645 D84 2.72201 -0.00016 0.00000 -0.03207 -0.03193 2.69009 D85 -1.05420 -0.00033 0.00000 -0.04701 -0.04705 -1.10125 D86 2.64942 -0.00051 0.00000 -0.04607 -0.04608 2.60334 D87 -1.95337 0.00019 0.00000 0.07675 0.07732 -1.87605 D88 1.23298 -0.00044 0.00000 0.00109 0.00164 1.23463 D89 -0.00093 0.00001 0.00000 0.07547 0.07533 0.07440 D90 -3.09776 -0.00062 0.00000 -0.00019 -0.00035 -3.09811 D91 2.67958 0.00014 0.00000 0.07894 0.07892 2.75850 D92 -0.41725 -0.00049 0.00000 0.00328 0.00324 -0.41400 Item Value Threshold Converged? Maximum Force 0.003690 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.176257 0.001800 NO RMS Displacement 0.046869 0.001200 NO Predicted change in Energy=-6.654382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236252 -0.612552 0.308345 2 1 0 -2.196627 -1.133628 0.430405 3 6 0 -0.104462 -1.296227 -0.117820 4 1 0 -0.162637 -2.377652 -0.322545 5 6 0 1.248106 -0.756440 0.205803 6 1 0 1.513436 -1.104406 1.242789 7 1 0 2.020588 -1.197654 -0.480648 8 6 0 1.315223 0.759416 0.142915 9 1 0 1.771714 1.159372 1.088993 10 8 0 -2.336881 0.051259 -2.628407 11 1 0 2.001667 1.054261 -0.697336 12 1 0 -0.001400 2.507258 -0.136582 13 6 0 -1.460145 -1.050496 -2.510815 14 6 0 -0.015356 1.408522 -0.046181 15 6 0 -1.184712 0.775759 0.354095 16 1 0 -2.100308 1.356745 0.535361 17 6 0 -0.097499 -0.547798 -2.170835 18 1 0 0.795271 -1.148979 -2.359277 19 6 0 -0.171021 0.862200 -2.127842 20 1 0 0.634461 1.579610 -2.322388 21 6 0 -1.576742 1.230310 -2.479816 22 8 0 -2.175055 2.284704 -2.629126 23 8 0 -1.944880 -2.152171 -2.721645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099426 0.000000 3 C 1.389237 2.168904 0.000000 4 H 2.160150 2.500329 1.102168 0.000000 5 C 2.490633 3.472593 1.491824 2.213069 0.000000 6 H 2.945487 3.798078 2.122650 2.623099 1.125531 7 H 3.401744 4.314976 2.158054 2.486737 1.123660 8 C 2.901670 3.999920 2.511804 3.498845 1.518644 9 H 3.577288 4.630261 3.317590 4.271381 2.173598 10 O 3.205705 3.283284 3.619733 3.992986 4.640824 11 H 3.778066 4.866655 3.208802 4.074642 2.159201 12 H 3.384676 4.289119 3.804927 4.891106 3.511440 13 C 2.861745 3.033165 2.761284 2.869389 3.847220 14 C 2.387680 3.383431 2.707165 3.799103 2.519304 15 C 1.390021 2.162303 2.383856 3.383264 2.878928 16 H 2.162466 2.494444 3.383535 4.293750 3.973164 17 C 2.728972 3.393521 2.185193 2.601689 2.739086 18 H 3.395740 4.090723 2.419779 2.564274 2.634157 19 C 3.040496 3.825053 2.950157 3.708882 3.174872 20 H 3.902038 4.791094 3.698184 4.504959 3.496489 21 C 3.359451 3.800242 3.758992 4.435188 4.374869 22 O 4.231333 4.587612 4.839120 5.577428 5.385481 23 O 3.471803 3.322081 3.301467 2.997150 4.551172 6 7 8 9 10 6 H 0.000000 7 H 1.798925 0.000000 8 C 2.173210 2.171748 0.000000 9 H 2.283649 2.842760 1.124017 0.000000 10 O 5.580920 5.015993 4.638920 5.650446 0.000000 11 H 2.943178 2.262395 1.124348 1.804134 4.853664 12 H 4.152290 4.234759 2.206030 2.542197 4.206613 13 C 4.789012 4.032212 4.245084 5.318558 1.412925 14 C 3.211458 3.335563 1.492494 2.131741 3.728208 15 C 3.406582 3.855528 2.508892 3.070454 3.278371 16 H 4.429094 4.953687 3.489509 3.916379 3.430698 17 C 3.815463 2.786635 3.009657 4.127332 2.362853 18 H 3.673231 2.243439 3.189559 4.262921 3.365023 19 C 4.250422 3.429197 2.715847 3.769690 2.366250 20 H 4.548299 3.609231 2.685866 3.620424 3.355350 21 C 5.371953 4.778332 3.932419 4.894240 1.410692 22 O 6.331095 5.860562 4.710919 5.537849 2.239300 23 O 5.364186 4.653826 5.226023 6.268999 2.239969 11 12 13 14 15 11 H 0.000000 12 H 2.537306 0.000000 13 C 4.438790 4.519130 0.000000 14 C 2.148927 1.102536 3.769431 0.000000 15 C 3.366909 2.153852 3.408634 1.388525 0.000000 16 H 4.293861 2.486082 3.934947 2.165155 1.099418 17 C 3.023953 3.671619 1.491676 2.889306 3.051083 18 H 3.011928 4.352370 2.262646 3.542364 3.871348 19 C 2.608411 2.588455 2.338144 2.157779 2.682359 20 H 2.187702 2.458170 3.367541 2.373321 3.334535 21 C 4.001654 3.098878 2.283994 2.896940 2.896784 22 O 4.763488 3.314677 3.413012 3.479023 3.486733 23 O 5.473049 5.671855 1.221927 4.853834 4.314025 16 17 18 19 20 16 H 0.000000 17 C 3.868078 0.000000 18 H 4.800205 1.092688 0.000000 19 C 3.325564 1.412568 2.243240 0.000000 20 H 3.961737 2.254905 2.733572 1.096050 0.000000 21 C 3.062907 2.333515 3.361843 1.495139 2.244150 22 O 3.298587 3.542504 4.548168 2.508178 2.912838 23 O 4.790067 2.508031 2.940430 3.547621 4.553964 21 22 23 21 C 0.000000 22 O 1.221483 0.000000 23 O 3.411039 4.443805 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817938 0.597886 1.464410 2 1 0 -0.276827 1.105334 2.275849 3 6 0 -1.292574 1.310725 0.370536 4 1 0 -1.139867 2.401062 0.319349 5 6 0 -2.426228 0.763605 -0.430107 6 1 0 -3.381092 1.057919 0.087999 7 1 0 -2.458032 1.245715 -1.444588 8 6 0 -2.372927 -0.746309 -0.583722 9 1 0 -3.364202 -1.192758 -0.298294 10 8 0 2.111118 0.083228 0.267624 11 1 0 -2.207925 -0.991636 -1.668502 12 1 0 -1.217047 -2.485652 0.127048 13 6 0 1.394023 1.183042 -0.254429 14 6 0 -1.312125 -1.393366 0.243053 15 6 0 -0.838507 -0.790524 1.400753 16 1 0 -0.333189 -1.386403 2.174253 17 6 0 0.240233 0.672160 -1.049958 18 1 0 -0.245073 1.288433 -1.810651 19 6 0 0.306955 -0.738596 -1.024174 20 1 0 -0.069332 -1.439293 -1.778334 21 6 0 1.528758 -1.096931 -0.240443 22 8 0 2.079427 -2.145911 0.056919 23 8 0 1.838775 2.291074 0.005504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562987 0.8610920 0.6534395 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9030846209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.016253 -0.002656 -0.009548 Ang= 2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501384347083E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001523745 -0.009113940 -0.002146837 2 1 -0.000901647 -0.001099184 0.000811590 3 6 0.003744467 -0.003366149 0.004103666 4 1 0.000312755 0.000080848 -0.001514132 5 6 -0.000732095 -0.002639763 -0.001009285 6 1 -0.000362203 0.000135836 0.000458393 7 1 -0.000847900 -0.000244153 0.000260309 8 6 -0.000123753 0.001403344 -0.002645308 9 1 -0.000499398 -0.000145573 0.000548808 10 8 0.003742934 -0.000030015 -0.003386770 11 1 0.000523229 0.001912114 0.001163149 12 1 0.000371258 0.000272637 -0.002051347 13 6 0.001471564 0.002556075 -0.002079814 14 6 0.002927276 0.004087578 0.004058732 15 6 -0.001187456 0.008839581 0.001149625 16 1 -0.000997322 0.001032208 0.000963248 17 6 -0.004602848 0.006313809 -0.000045947 18 1 -0.001027760 0.000597379 -0.000186947 19 6 -0.001611577 -0.005996848 -0.006981646 20 1 -0.000387689 -0.002994207 -0.000277127 21 6 -0.000976683 -0.001904390 0.007855102 22 8 0.001632508 -0.003045739 -0.000852802 23 8 0.001056085 0.003348554 0.001805337 ------------------------------------------------------------------- Cartesian Forces: Max 0.009113940 RMS 0.002909003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009881548 RMS 0.001430016 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 --- -0.06381 -0.00069 0.00399 0.01097 0.01299 Eigenvalues --- 0.01638 0.01788 0.01981 0.02397 0.02800 Eigenvalues --- 0.03166 0.03435 0.03473 0.03692 0.03895 Eigenvalues --- 0.04126 0.04633 0.05001 0.05251 0.05986 Eigenvalues --- 0.06264 0.06702 0.07119 0.07504 0.07747 Eigenvalues --- 0.08538 0.08726 0.09394 0.09620 0.10384 Eigenvalues --- 0.10804 0.11478 0.13003 0.14472 0.15638 Eigenvalues --- 0.15826 0.18402 0.20770 0.24991 0.25012 Eigenvalues --- 0.25486 0.27527 0.29445 0.30626 0.31181 Eigenvalues --- 0.31294 0.31424 0.31431 0.31573 0.32663 Eigenvalues --- 0.32685 0.32926 0.33301 0.34050 0.34058 Eigenvalues --- 0.34545 0.36465 0.38365 0.42033 0.42240 Eigenvalues --- 0.50438 0.96209 0.971061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D56 D91 D80 1 0.46771 0.44654 -0.18867 0.18771 -0.18506 D84 D59 D92 D2 D62 1 0.17940 -0.17820 0.16241 -0.14431 0.14286 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00182 -0.00285 0.00279 -0.06381 2 R2 0.04831 -0.11487 -0.00111 -0.00069 3 R3 -0.03351 0.04712 0.00019 0.00399 4 R4 0.00533 -0.00850 0.00082 0.01097 5 R5 0.01659 -0.03634 -0.00052 0.01299 6 R6 -0.21608 0.46771 -0.00068 0.01638 7 R7 -0.00204 -0.00203 0.00027 0.01788 8 R8 -0.00122 -0.00118 0.00011 0.01981 9 R9 0.00697 -0.02302 0.00018 0.02397 10 R10 -0.00122 -0.00746 0.00033 0.02800 11 R11 -0.00321 -0.00341 -0.00041 0.03166 12 R12 0.01725 -0.03686 0.00106 0.03435 13 R13 -0.00012 -0.02408 0.00225 0.03473 14 R14 0.00059 -0.02494 0.00063 0.03692 15 R15 0.38249 0.02993 -0.00253 0.03895 16 R16 0.00534 -0.00704 0.00067 0.04126 17 R17 0.00205 -0.02805 -0.00165 0.04633 18 R18 0.00109 -0.01465 -0.00014 0.05001 19 R19 0.04777 -0.11602 -0.00061 0.05251 20 R20 -0.18720 0.44654 0.00089 0.05986 21 R21 -0.00181 -0.00330 -0.00058 0.06264 22 R22 0.00918 -0.01362 0.00046 0.06702 23 R23 0.05178 -0.14248 -0.00028 0.07119 24 R24 0.00265 -0.01397 0.00046 0.07504 25 R25 0.00335 -0.02745 -0.00125 0.07747 26 R26 0.00108 -0.01344 -0.00262 0.08538 27 A1 -0.00652 0.00394 0.00228 0.08726 28 A2 0.02389 -0.03227 -0.00126 0.09394 29 A3 -0.01775 0.02501 0.00114 0.09620 30 A4 -0.01601 0.01187 -0.00067 0.10384 31 A5 -0.04429 0.02164 -0.00050 0.10804 32 A6 0.08057 -0.06377 -0.00023 0.11478 33 A7 0.00147 0.01063 -0.00081 0.13003 34 A8 -0.00232 0.00014 0.00026 0.14472 35 A9 0.06418 -0.04328 -0.00032 0.15638 36 A10 0.00421 -0.01702 -0.00048 0.15826 37 A11 -0.00029 0.00446 -0.00047 0.18402 38 A12 -0.01267 0.01746 -0.00112 0.20770 39 A13 0.00255 -0.01255 0.00016 0.24991 40 A14 -0.00028 0.00149 0.00049 0.25012 41 A15 0.00731 0.00386 0.00154 0.25486 42 A16 0.00122 -0.00206 0.00140 0.27527 43 A17 0.01467 -0.01283 -0.00151 0.29445 44 A18 -0.01782 0.02108 -0.00078 0.30626 45 A19 -0.00188 -0.00272 -0.00193 0.31181 46 A20 0.00400 -0.00878 0.00041 0.31294 47 A21 0.00059 0.00404 0.00020 0.31424 48 A22 0.00720 -0.02938 0.00053 0.31431 49 A23 -0.08293 0.05401 0.00048 0.31573 50 A24 0.00332 0.00095 0.00206 0.32663 51 A25 -0.00135 -0.00272 0.00027 0.32685 52 A26 -0.00206 0.00199 0.00316 0.32926 53 A27 -0.00115 0.00947 -0.00664 0.33301 54 A28 -0.04575 0.01693 -0.00017 0.34050 55 A29 0.09261 -0.04309 -0.00043 0.34058 56 A30 -0.01526 0.01665 -0.00533 0.34545 57 A31 0.00143 -0.00292 0.00065 0.36465 58 A32 0.06017 -0.06068 -0.01176 0.38365 59 A33 -0.01803 0.02337 0.00561 0.42033 60 A34 0.02415 -0.02931 0.00036 0.42240 61 A35 -0.00621 0.00509 -0.00123 0.50438 62 A36 0.07263 -0.06440 0.00017 0.96209 63 A37 0.09982 -0.10361 -0.00508 0.97106 64 A38 -0.00849 -0.00849 0.000001000.00000 65 A39 -0.02052 0.01972 0.000001000.00000 66 A40 -0.00560 0.01283 0.000001000.00000 67 A41 -0.04613 0.04537 0.000001000.00000 68 A42 0.00813 -0.01356 0.000001000.00000 69 A43 0.09145 -0.10066 0.000001000.00000 70 A44 0.06735 -0.04059 0.000001000.00000 71 A45 -0.05058 0.04776 0.000001000.00000 72 A46 -0.00982 0.01394 0.000001000.00000 73 A47 -0.02548 0.01927 0.000001000.00000 74 A48 -0.03153 0.03222 0.000001000.00000 75 A49 0.00528 -0.00055 0.000001000.00000 76 A50 -0.00214 -0.00242 0.000001000.00000 77 A51 -0.00304 0.00239 0.000001000.00000 78 D1 0.00297 -0.02398 0.000001000.00000 79 D2 0.15963 -0.14431 0.000001000.00000 80 D3 0.04613 -0.06037 0.000001000.00000 81 D4 0.00264 -0.00072 0.000001000.00000 82 D5 0.15929 -0.12106 0.000001000.00000 83 D6 0.04580 -0.03712 0.000001000.00000 84 D7 -0.02023 0.01730 0.000001000.00000 85 D8 -0.02153 0.01263 0.000001000.00000 86 D9 -0.02328 -0.00176 0.000001000.00000 87 D10 -0.02459 -0.00643 0.000001000.00000 88 D11 -0.10762 0.11465 0.000001000.00000 89 D12 -0.10236 0.09249 0.000001000.00000 90 D13 -0.10221 0.11355 0.000001000.00000 91 D14 0.04736 -0.00178 0.000001000.00000 92 D15 0.05262 -0.02395 0.000001000.00000 93 D16 0.05277 -0.00288 0.000001000.00000 94 D17 0.01608 0.01873 0.000001000.00000 95 D18 0.02133 -0.00344 0.000001000.00000 96 D19 0.02148 0.01762 0.000001000.00000 97 D20 -0.03193 0.00039 0.000001000.00000 98 D21 -0.02337 -0.00725 0.000001000.00000 99 D22 -0.01178 -0.01258 0.000001000.00000 100 D23 -0.02750 -0.00437 0.000001000.00000 101 D24 -0.01894 -0.01201 0.000001000.00000 102 D25 -0.00735 -0.01734 0.000001000.00000 103 D26 -0.01194 -0.00317 0.000001000.00000 104 D27 -0.00337 -0.01081 0.000001000.00000 105 D28 0.00822 -0.01614 0.000001000.00000 106 D29 -0.07881 0.01431 0.000001000.00000 107 D30 -0.07205 0.00261 0.000001000.00000 108 D31 -0.07261 0.01265 0.000001000.00000 109 D32 -0.07561 0.02339 0.000001000.00000 110 D33 -0.06885 0.01169 0.000001000.00000 111 D34 -0.06941 0.02174 0.000001000.00000 112 D35 -0.08273 0.03547 0.000001000.00000 113 D36 -0.07597 0.02377 0.000001000.00000 114 D37 -0.07653 0.03381 0.000001000.00000 115 D38 -0.07890 0.01727 0.000001000.00000 116 D39 -0.07081 0.00665 0.000001000.00000 117 D40 -0.06682 -0.00314 0.000001000.00000 118 D41 0.04097 -0.01463 0.000001000.00000 119 D42 0.21034 -0.13364 0.000001000.00000 120 D43 0.08970 -0.03812 0.000001000.00000 121 D44 0.04838 -0.01967 0.000001000.00000 122 D45 0.21775 -0.13868 0.000001000.00000 123 D46 0.09711 -0.04316 0.000001000.00000 124 D47 0.04806 -0.01371 0.000001000.00000 125 D48 0.21744 -0.13272 0.000001000.00000 126 D49 0.09679 -0.03720 0.000001000.00000 127 D50 -0.00326 0.01287 0.000001000.00000 128 D51 0.00060 0.00452 0.000001000.00000 129 D52 0.00333 -0.02126 0.000001000.00000 130 D53 -0.00008 -0.00123 0.000001000.00000 131 D54 0.18573 -0.13107 0.000001000.00000 132 D55 0.01822 -0.02933 0.000001000.00000 133 D56 0.17807 -0.18867 0.000001000.00000 134 D57 0.00177 0.00065 0.000001000.00000 135 D58 0.01337 -0.01886 0.000001000.00000 136 D59 0.17322 -0.17820 0.000001000.00000 137 D60 -0.00308 0.01113 0.000001000.00000 138 D61 -0.16883 0.13449 0.000001000.00000 139 D62 -0.17077 0.14286 0.000001000.00000 140 D63 0.00374 0.01286 0.000001000.00000 141 D64 0.00180 0.02123 0.000001000.00000 142 D65 -0.03054 0.04886 0.000001000.00000 143 D66 -0.03248 0.05722 0.000001000.00000 144 D67 -0.01114 -0.02030 0.000001000.00000 145 D68 0.01045 -0.03493 0.000001000.00000 146 D69 0.00867 -0.02661 0.000001000.00000 147 D70 0.00993 -0.02128 0.000001000.00000 148 D71 0.03152 -0.03592 0.000001000.00000 149 D72 0.02974 -0.02760 0.000001000.00000 150 D73 0.01052 -0.02091 0.000001000.00000 151 D74 0.03211 -0.03555 0.000001000.00000 152 D75 0.03033 -0.02723 0.000001000.00000 153 D76 -0.00004 0.01030 0.000001000.00000 154 D77 0.10706 -0.11471 0.000001000.00000 155 D78 -0.07511 0.05586 0.000001000.00000 156 D79 0.07589 -0.06005 0.000001000.00000 157 D80 0.18299 -0.18506 0.000001000.00000 158 D81 0.00082 -0.01448 0.000001000.00000 159 D82 -0.10394 0.13383 0.000001000.00000 160 D83 0.00316 0.00882 0.000001000.00000 161 D84 -0.17901 0.17940 0.000001000.00000 162 D85 -0.16185 0.10082 0.000001000.00000 163 D86 0.03755 -0.08841 0.000001000.00000 164 D87 -0.03659 0.05085 0.000001000.00000 165 D88 -0.03224 0.02555 0.000001000.00000 166 D89 -0.00307 0.02407 0.000001000.00000 167 D90 0.00127 -0.00123 0.000001000.00000 168 D91 -0.17632 0.18771 0.000001000.00000 169 D92 -0.17198 0.16241 0.000001000.00000 RFO step: Lambda0=1.218699091D-04 Lambda=-2.28228801D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07779046 RMS(Int)= 0.00532157 Iteration 2 RMS(Cart)= 0.00633014 RMS(Int)= 0.00143215 Iteration 3 RMS(Cart)= 0.00004056 RMS(Int)= 0.00143158 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07761 0.00140 0.00000 0.00868 0.00868 2.08630 R2 2.62528 0.00144 0.00000 0.01568 0.01668 2.64196 R3 2.62676 0.00988 0.00000 0.04707 0.04844 2.67520 R4 2.08280 0.00019 0.00000 0.00299 0.00299 2.08578 R5 2.81914 -0.00113 0.00000 -0.00169 -0.00152 2.81762 R6 4.12942 0.00291 0.00000 0.05801 0.05673 4.18614 R7 2.12695 0.00029 0.00000 0.00144 0.00144 2.12839 R8 2.12341 -0.00065 0.00000 0.00082 0.00082 2.12423 R9 2.86982 0.00331 0.00000 0.02279 0.02273 2.89255 R10 2.12408 0.00021 0.00000 0.00434 0.00434 2.12842 R11 2.12471 -0.00013 0.00000 -0.00335 -0.00262 2.12209 R12 2.82041 0.00015 0.00000 -0.00359 -0.00581 2.81460 R13 2.67004 -0.00387 0.00000 -0.01134 -0.01128 2.65876 R14 2.66582 -0.00379 0.00000 -0.01363 -0.01341 2.65241 R15 4.13416 -0.00039 0.00000 0.14148 0.14327 4.27743 R16 2.08349 0.00044 0.00000 0.00356 0.00356 2.08705 R17 2.81886 -0.00448 0.00000 -0.01933 -0.01953 2.79933 R18 2.30911 -0.00375 0.00000 -0.00506 -0.00506 2.30405 R19 2.62393 0.00241 0.00000 0.02815 0.02843 2.65236 R20 4.07761 0.00276 0.00000 0.01074 0.01072 4.08833 R21 2.07760 0.00153 0.00000 0.00888 0.00888 2.08648 R22 2.06488 -0.00114 0.00000 -0.00636 -0.00636 2.05852 R23 2.66937 -0.00612 0.00000 -0.02162 -0.02312 2.64625 R24 2.07123 -0.00156 0.00000 -0.00673 -0.00744 2.06380 R25 2.82540 -0.00381 0.00000 -0.01190 -0.01179 2.81361 R26 2.30827 -0.00332 0.00000 -0.00441 -0.00441 2.30386 A1 2.10884 0.00010 0.00000 -0.00578 -0.00543 2.10341 A2 2.09683 0.00072 0.00000 0.00294 0.00333 2.10016 A3 2.06168 -0.00081 0.00000 -0.00119 -0.00218 2.05950 A4 2.09075 -0.00037 0.00000 0.00304 0.00317 2.09392 A5 2.08751 0.00051 0.00000 0.02178 0.02008 2.10759 A6 1.69335 -0.00045 0.00000 -0.01225 -0.01005 1.68330 A7 2.02993 0.00010 0.00000 -0.01064 -0.00956 2.02037 A8 1.73322 0.00057 0.00000 0.01289 0.01293 1.74615 A9 1.64787 -0.00067 0.00000 -0.03522 -0.03785 1.61001 A10 1.87731 -0.00048 0.00000 0.00491 0.00663 1.88394 A11 1.92698 -0.00049 0.00000 -0.02272 -0.02136 1.90562 A12 1.97388 0.00076 0.00000 0.01889 0.01327 1.98715 A13 1.85396 0.00028 0.00000 -0.00960 -0.01042 1.84353 A14 1.91381 0.00043 0.00000 0.01223 0.01314 1.92694 A15 1.91373 -0.00052 0.00000 -0.00499 -0.00277 1.91097 A16 1.91587 0.00058 0.00000 0.00597 0.00564 1.92151 A17 1.89619 -0.00084 0.00000 0.00291 0.00788 1.90408 A18 1.98227 0.00060 0.00000 0.00694 0.00274 1.98501 A19 1.86268 0.00003 0.00000 -0.00290 -0.00326 1.85942 A20 1.89015 -0.00077 0.00000 -0.01466 -0.01188 1.87827 A21 1.91299 0.00037 0.00000 0.00116 -0.00166 1.91133 A22 1.88452 -0.00132 0.00000 -0.00939 -0.00900 1.87553 A23 1.80960 -0.00038 0.00000 -0.05199 -0.05724 1.75236 A24 1.89972 0.00082 0.00000 0.00559 0.00511 1.90483 A25 2.02920 -0.00063 0.00000 -0.00494 -0.00515 2.02405 A26 2.35399 -0.00019 0.00000 0.00035 0.00015 2.35413 A27 2.01808 0.00022 0.00000 0.00578 0.00619 2.02427 A28 2.11306 0.00017 0.00000 -0.01558 -0.01635 2.09671 A29 1.64730 -0.00102 0.00000 0.02033 0.01734 1.66464 A30 2.08109 -0.00012 0.00000 0.00123 0.00167 2.08276 A31 1.74582 0.00040 0.00000 -0.01031 -0.00951 1.73631 A32 1.67295 -0.00006 0.00000 0.01067 0.01214 1.68508 A33 2.06791 -0.00146 0.00000 -0.00437 -0.00607 2.06184 A34 2.09711 0.00086 0.00000 0.00211 0.00288 2.09998 A35 2.10373 0.00054 0.00000 -0.00063 0.00014 2.10387 A36 1.66674 0.00034 0.00000 0.01503 0.01679 1.68354 A37 1.54698 -0.00073 0.00000 -0.00984 -0.00969 1.53729 A38 1.88927 0.00156 0.00000 -0.00184 -0.00403 1.88524 A39 2.11958 0.00001 0.00000 -0.01247 -0.01246 2.10712 A40 1.87107 0.00003 0.00000 0.00016 0.00044 1.87151 A41 2.21050 -0.00049 0.00000 0.01099 0.01092 2.22142 A42 1.85286 0.00123 0.00000 0.02291 0.02193 1.87479 A43 1.52328 -0.00056 0.00000 0.02125 0.02094 1.54421 A44 1.80555 -0.00089 0.00000 -0.06326 -0.06234 1.74320 A45 2.22647 -0.00064 0.00000 0.00236 0.00009 2.22656 A46 1.86244 0.00009 0.00000 -0.00179 -0.00120 1.86124 A47 2.08060 0.00065 0.00000 0.00553 0.00727 2.08787 A48 1.74188 0.00087 0.00000 0.05487 0.04824 1.79011 A49 1.90248 0.00051 0.00000 0.00383 0.00291 1.90539 A50 2.03158 -0.00062 0.00000 -0.00126 -0.00257 2.02901 A51 2.34876 0.00017 0.00000 -0.00031 -0.00163 2.34713 D1 -0.01617 0.00064 0.00000 -0.01583 -0.01595 -0.03212 D2 -2.73665 -0.00002 0.00000 -0.05116 -0.05254 -2.78918 D3 1.81585 0.00093 0.00000 -0.00735 -0.00603 1.80982 D4 -2.96776 0.00051 0.00000 0.00773 0.00747 -2.96029 D5 0.59495 -0.00014 0.00000 -0.02760 -0.02912 0.56583 D6 -1.13574 0.00080 0.00000 0.01621 0.01738 -1.11836 D7 -2.93638 0.00033 0.00000 -0.00945 -0.00953 -2.94590 D8 0.02440 -0.00006 0.00000 -0.02746 -0.02750 -0.00311 D9 0.01657 0.00038 0.00000 -0.03382 -0.03389 -0.01731 D10 2.97735 -0.00001 0.00000 -0.05183 -0.05186 2.92548 D11 1.46504 0.00006 0.00000 0.17146 0.17164 1.63668 D12 -2.80239 -0.00013 0.00000 0.15081 0.15181 -2.65057 D13 -0.65080 -0.00063 0.00000 0.14085 0.14160 -0.50920 D14 -1.26968 -0.00046 0.00000 0.13446 0.13390 -1.13578 D15 0.74608 -0.00065 0.00000 0.11380 0.11408 0.86015 D16 2.89766 -0.00115 0.00000 0.10384 0.10386 3.00152 D17 -3.06137 -0.00077 0.00000 0.14035 0.14038 -2.92100 D18 -1.04562 -0.00096 0.00000 0.11970 0.12055 -0.92507 D19 1.10597 -0.00146 0.00000 0.10974 0.11034 1.21631 D20 -1.01630 0.00052 0.00000 0.07047 0.06990 -0.94640 D21 -3.13619 0.00057 0.00000 0.08350 0.08296 -3.05323 D22 0.90632 0.00104 0.00000 0.07604 0.07595 0.98227 D23 1.11010 0.00015 0.00000 0.07352 0.07362 1.18372 D24 -1.00979 0.00020 0.00000 0.08656 0.08668 -0.92311 D25 3.03272 0.00067 0.00000 0.07909 0.07967 3.11239 D26 -3.12083 0.00020 0.00000 0.05688 0.05741 -3.06342 D27 1.04247 0.00025 0.00000 0.06991 0.07046 1.11293 D28 -1.19821 0.00071 0.00000 0.06245 0.06346 -1.13476 D29 2.25461 0.00009 0.00000 -0.19440 -0.19455 2.06006 D30 -1.99773 -0.00003 0.00000 -0.19291 -0.19076 -2.18848 D31 0.13595 0.00025 0.00000 -0.18463 -0.18523 -0.04928 D32 0.15952 -0.00011 0.00000 -0.22164 -0.22166 -0.06214 D33 2.19037 -0.00022 0.00000 -0.22015 -0.21786 1.97250 D34 -1.95914 0.00005 0.00000 -0.21186 -0.21234 -2.17148 D35 -1.86969 -0.00039 0.00000 -0.21421 -0.21499 -2.08468 D36 0.16116 -0.00051 0.00000 -0.21272 -0.21120 -0.05005 D37 2.29483 -0.00024 0.00000 -0.20443 -0.20567 2.08916 D38 1.75344 -0.00094 0.00000 -0.13079 -0.13034 1.62311 D39 -2.46496 -0.00068 0.00000 -0.12381 -0.12132 -2.58628 D40 -0.42176 -0.00138 0.00000 -0.14214 -0.13795 -0.55971 D41 -3.10099 0.00119 0.00000 0.11641 0.11592 -2.98507 D42 0.43950 0.00049 0.00000 0.13882 0.13724 0.57674 D43 -1.29764 0.00116 0.00000 0.11631 0.11541 -1.18223 D44 1.04922 0.00061 0.00000 0.11478 0.11550 1.16472 D45 -1.69347 -0.00010 0.00000 0.13718 0.13681 -1.55666 D46 2.85257 0.00058 0.00000 0.11468 0.11498 2.96755 D47 -0.97664 0.00080 0.00000 0.12579 0.12679 -0.84986 D48 2.56385 0.00009 0.00000 0.14820 0.14810 2.71195 D49 0.82671 0.00077 0.00000 0.12569 0.12627 0.95298 D50 0.07615 -0.00044 0.00000 0.01316 0.01288 0.08903 D51 -3.04377 -0.00060 0.00000 -0.02541 -0.02575 -3.06952 D52 -0.09290 0.00133 0.00000 -0.01601 -0.01592 -0.10882 D53 3.07328 -0.00068 0.00000 -0.09326 -0.09314 2.98014 D54 -0.59437 0.00016 0.00000 0.19133 0.18962 -0.40475 D55 1.90875 0.00113 0.00000 -0.00160 -0.00278 1.90597 D56 -2.77283 0.00048 0.00000 -0.00539 -0.00550 -2.77833 D57 -0.02934 -0.00068 0.00000 -0.00521 -0.00481 -0.03415 D58 -1.26027 0.00133 0.00000 0.04713 0.04617 -1.21410 D59 0.34134 0.00068 0.00000 0.04335 0.04344 0.38478 D60 3.08482 -0.00047 0.00000 0.04352 0.04413 3.12896 D61 -0.54638 -0.00013 0.00000 -0.02001 -0.01849 -0.56487 D62 2.77674 0.00023 0.00000 -0.00221 -0.00076 2.77598 D63 3.00818 -0.00094 0.00000 0.00237 0.00272 3.01090 D64 0.04811 -0.00058 0.00000 0.02016 0.02045 0.06856 D65 1.17646 -0.00134 0.00000 0.00768 0.00607 1.18253 D66 -1.78360 -0.00098 0.00000 0.02547 0.02380 -1.75981 D67 1.02401 -0.00076 0.00000 0.05845 0.05825 1.08225 D68 -1.21772 -0.00010 0.00000 0.04503 0.04640 -1.17133 D69 2.98147 -0.00057 0.00000 0.03914 0.03908 3.02055 D70 3.06613 -0.00071 0.00000 0.06742 0.06699 3.13312 D71 0.82440 -0.00005 0.00000 0.05400 0.05515 0.87955 D72 -1.25959 -0.00051 0.00000 0.04811 0.04783 -1.21176 D73 -1.10322 -0.00076 0.00000 0.06923 0.06977 -1.03345 D74 2.93823 -0.00010 0.00000 0.05580 0.05793 2.99616 D75 0.85424 -0.00056 0.00000 0.04991 0.05061 0.90485 D76 0.11098 -0.00005 0.00000 -0.08300 -0.08395 0.02703 D77 1.84299 -0.00005 0.00000 -0.03484 -0.03747 1.80552 D78 -1.80656 0.00039 0.00000 -0.02085 -0.02249 -1.82905 D79 1.89098 0.00095 0.00000 -0.06679 -0.06650 1.82448 D80 -2.66020 0.00095 0.00000 -0.01863 -0.02002 -2.68022 D81 -0.02656 0.00139 0.00000 -0.00464 -0.00503 -0.03160 D82 -1.67556 -0.00012 0.00000 -0.07375 -0.07293 -1.74849 D83 0.05645 -0.00013 0.00000 -0.02559 -0.02644 0.03001 D84 2.69009 0.00032 0.00000 -0.01161 -0.01146 2.67862 D85 -1.10125 -0.00086 0.00000 -0.13149 -0.13247 -1.23372 D86 2.60334 -0.00115 0.00000 -0.14505 -0.14672 2.45662 D87 -1.87605 -0.00268 0.00000 0.01499 0.01507 -1.86098 D88 1.23463 -0.00018 0.00000 0.11214 0.11216 1.34679 D89 0.07440 -0.00166 0.00000 0.01327 0.01352 0.08792 D90 -3.09811 0.00085 0.00000 0.11041 0.11062 -2.98749 D91 2.75850 -0.00169 0.00000 0.02501 0.02486 2.78336 D92 -0.41400 0.00082 0.00000 0.12215 0.12196 -0.29205 Item Value Threshold Converged? Maximum Force 0.009882 0.000450 NO RMS Force 0.001430 0.000300 NO Maximum Displacement 0.318614 0.001800 NO RMS Displacement 0.078647 0.001200 NO Predicted change in Energy=-2.093536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232198 -0.647729 0.337080 2 1 0 -2.182209 -1.194819 0.467592 3 6 0 -0.080355 -1.316605 -0.087710 4 1 0 -0.109139 -2.405471 -0.266048 5 6 0 1.271373 -0.734756 0.151911 6 1 0 1.667354 -1.162483 1.115649 7 1 0 1.974468 -1.091666 -0.649251 8 6 0 1.287055 0.795056 0.200717 9 1 0 1.630276 1.146388 1.214296 10 8 0 -2.335385 0.110119 -2.581701 11 1 0 2.037405 1.178621 -0.541510 12 1 0 -0.043064 2.514107 -0.193040 13 6 0 -1.504086 -1.020461 -2.480439 14 6 0 -0.039669 1.416964 -0.066512 15 6 0 -1.216467 0.767836 0.338194 16 1 0 -2.154671 1.335587 0.466676 17 6 0 -0.122178 -0.581573 -2.177002 18 1 0 0.726607 -1.232163 -2.384185 19 6 0 -0.129508 0.818341 -2.143555 20 1 0 0.705055 1.493635 -2.344043 21 6 0 -1.517337 1.245458 -2.472674 22 8 0 -2.047043 2.316912 -2.712924 23 8 0 -2.049795 -2.099888 -2.634080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104020 0.000000 3 C 1.398064 2.177379 0.000000 4 H 2.171332 2.510284 1.103750 0.000000 5 C 2.511918 3.498363 1.491019 2.207214 0.000000 6 H 3.046070 3.903865 2.127514 2.570999 1.126296 7 H 3.384174 4.305338 2.142014 2.492859 1.124094 8 C 2.906348 4.008318 2.532215 3.522868 1.530670 9 H 3.490289 4.535841 3.269222 4.222877 2.190017 10 O 3.211018 3.320318 3.652491 4.080026 4.603820 11 H 3.846788 4.945366 3.304087 4.186794 2.174545 12 H 3.419396 4.332263 3.832341 4.920563 3.521625 13 C 2.855043 3.030039 2.799976 2.961024 3.835893 14 C 2.418258 3.420110 2.733954 3.828270 2.529119 15 C 1.415652 2.191213 2.411853 3.414844 2.912359 16 H 2.191185 2.530555 3.412367 4.326268 4.015367 17 C 2.749024 3.407884 2.215211 2.641688 2.718324 18 H 3.403493 4.073725 2.435593 2.561567 2.641206 19 C 3.085261 3.883874 2.964272 3.730739 3.105438 20 H 3.940407 4.844519 3.688544 4.492661 3.393557 21 C 3.400027 3.878424 3.783799 4.492383 4.311218 22 O 4.330773 4.739853 4.895105 5.660705 5.341521 23 O 3.406615 3.233737 3.313039 3.076866 4.544832 6 7 8 9 10 6 H 0.000000 7 H 1.792821 0.000000 8 C 2.194011 2.180528 0.000000 9 H 2.311275 2.932604 1.126312 0.000000 10 O 5.595698 4.873754 4.618773 5.586583 0.000000 11 H 2.892037 2.273713 1.122964 1.802678 4.942203 12 H 4.260928 4.156941 2.208936 2.579014 4.091405 13 C 4.796880 3.931750 4.274947 5.307592 1.406955 14 C 3.311341 3.269489 1.489422 2.121885 3.647511 15 C 3.556261 3.822939 2.507442 3.002466 3.195365 16 H 4.611875 4.917991 3.494050 3.862713 3.290445 17 C 3.792286 2.643887 3.087813 4.190208 2.353828 18 H 3.624734 2.141703 3.332481 4.407175 3.349109 19 C 4.216016 3.210574 2.739125 3.805209 2.357847 20 H 4.466593 3.341783 2.702321 3.693020 3.348861 21 C 5.368100 4.580362 3.900576 4.848817 1.403597 22 O 6.368745 5.661245 4.682047 5.505984 2.229416 23 O 5.362500 4.598995 5.248938 6.236284 2.228999 11 12 13 14 15 11 H 0.000000 12 H 2.496659 0.000000 13 C 4.597561 4.456451 0.000000 14 C 2.143984 1.104419 3.729961 0.000000 15 C 3.395631 2.169919 3.350436 1.403570 0.000000 16 H 4.314461 2.506595 3.828799 2.182692 1.104117 17 C 3.230622 3.677717 1.481340 2.907771 3.056892 18 H 3.305378 4.407726 2.242783 3.602313 3.897034 19 C 2.718798 2.586040 2.320377 2.163453 2.709817 20 H 2.263519 2.495568 3.349565 2.397424 3.378377 21 C 4.045992 2.996612 2.265971 2.828875 2.866989 22 O 4.763766 3.225622 3.389234 3.441360 3.521195 23 O 5.642046 5.592370 1.219249 4.795964 4.213394 16 17 18 19 20 16 H 0.000000 17 C 3.846500 0.000000 18 H 4.798177 1.089324 0.000000 19 C 3.343969 1.400333 2.235039 0.000000 20 H 4.012873 2.240247 2.726179 1.092114 0.000000 21 C 3.009002 2.317743 3.343907 1.488898 2.239902 22 O 3.329330 3.520445 4.516318 2.499367 2.896187 23 O 4.629057 2.495979 2.919555 3.527631 4.537260 21 22 23 21 C 0.000000 22 O 1.219148 0.000000 23 O 3.391298 4.417504 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849748 0.709539 1.441203 2 1 0 -0.332261 1.295092 2.221072 3 6 0 -1.347398 1.337046 0.295269 4 1 0 -1.251016 2.430459 0.179417 5 6 0 -2.406751 0.688905 -0.529849 6 1 0 -3.405002 1.072661 -0.176624 7 1 0 -2.308898 1.035026 -1.594843 8 6 0 -2.376881 -0.840823 -0.485218 9 1 0 -3.337340 -1.234018 -0.047618 10 8 0 2.081894 0.079811 0.292482 11 1 0 -2.317336 -1.237856 -1.533964 12 1 0 -1.103697 -2.487323 0.254672 13 6 0 1.390030 1.168818 -0.268688 14 6 0 -1.253956 -1.395189 0.321067 15 6 0 -0.790494 -0.704832 1.451827 16 1 0 -0.223807 -1.233078 2.238527 17 6 0 0.256180 0.660393 -1.075072 18 1 0 -0.196357 1.277471 -1.850346 19 6 0 0.306400 -0.738173 -1.025838 20 1 0 -0.075264 -1.444711 -1.766007 21 6 0 1.506401 -1.093624 -0.219322 22 8 0 2.094202 -2.133441 0.024794 23 8 0 1.817438 2.275369 0.013154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2532731 0.8654078 0.6579323 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1164977174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.017349 0.000209 -0.005027 Ang= 2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496283447441E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011245884 0.007411055 -0.008737893 2 1 0.002639226 0.002115010 0.000921198 3 6 -0.008976858 0.007595746 0.012220315 4 1 -0.000723531 0.001761105 -0.001553605 5 6 -0.000989193 0.003555247 -0.001225611 6 1 -0.001368066 0.002561430 0.000462497 7 1 0.000809576 0.000539179 0.000671309 8 6 -0.000453290 -0.005809811 -0.001995048 9 1 -0.000537308 -0.001873603 -0.000387729 10 8 -0.003426266 -0.000334633 -0.004182939 11 1 0.000612164 0.000268452 0.000566820 12 1 -0.000123762 -0.001859317 -0.001831639 13 6 -0.003195428 -0.004018937 0.003594627 14 6 -0.015750600 -0.006759082 0.014342692 15 6 0.013450586 -0.005662215 -0.006559676 16 1 0.002895080 -0.002196622 0.000921459 17 6 0.002732696 0.001152242 -0.003425344 18 1 0.001702989 -0.000821492 0.000572060 19 6 0.001207814 -0.000495009 -0.004878749 20 1 0.001691904 -0.000718925 0.001062433 21 6 0.000205072 0.003677466 -0.000931711 22 8 -0.002025881 0.004297473 0.001882902 23 8 -0.001622807 -0.004384758 -0.001508367 ------------------------------------------------------------------- Cartesian Forces: Max 0.015750600 RMS 0.004808870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018221673 RMS 0.002707001 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 --- -0.06339 -0.00073 0.00411 0.01100 0.01307 Eigenvalues --- 0.01637 0.01797 0.02002 0.02437 0.02772 Eigenvalues --- 0.03168 0.03427 0.03447 0.03625 0.03908 Eigenvalues --- 0.04160 0.04626 0.05019 0.05198 0.05929 Eigenvalues --- 0.06290 0.06631 0.07134 0.07605 0.07723 Eigenvalues --- 0.08577 0.08811 0.09343 0.09657 0.10472 Eigenvalues --- 0.11012 0.11529 0.12876 0.14429 0.15555 Eigenvalues --- 0.15774 0.18597 0.20705 0.24959 0.25005 Eigenvalues --- 0.25400 0.27509 0.29685 0.30601 0.31292 Eigenvalues --- 0.31300 0.31429 0.31437 0.31789 0.32673 Eigenvalues --- 0.32686 0.32949 0.33427 0.34050 0.34068 Eigenvalues --- 0.34702 0.36556 0.38888 0.42029 0.42207 Eigenvalues --- 0.50507 0.96209 0.971251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D91 D56 D80 1 0.47347 0.44612 0.19114 -0.18871 -0.18451 D84 D92 D59 D2 R23 1 0.18087 0.17359 -0.17302 -0.15118 -0.14290 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00244 -0.00259 0.00619 -0.06339 2 R2 0.05174 -0.11477 -0.00091 -0.00073 3 R3 -0.03525 0.04871 0.00052 0.00411 4 R4 0.00594 -0.00838 0.00041 0.01100 5 R5 0.02120 -0.03815 0.00020 0.01307 6 R6 -0.24868 0.47347 -0.00122 0.01637 7 R7 -0.00239 -0.00207 0.00033 0.01797 8 R8 -0.00149 -0.00095 -0.00084 0.02002 9 R9 0.00713 -0.02235 0.00240 0.02437 10 R10 -0.00165 -0.00722 0.00052 0.02772 11 R11 -0.00108 -0.00426 0.00002 0.03168 12 R12 0.01590 -0.03616 -0.00190 0.03427 13 R13 0.00088 -0.02420 -0.00067 0.03447 14 R14 0.00151 -0.02516 -0.00044 0.03625 15 R15 0.34459 0.04302 -0.00135 0.03908 16 R16 0.00589 -0.00693 -0.00109 0.04160 17 R17 0.00386 -0.02840 -0.00127 0.04626 18 R18 0.00093 -0.01463 0.00021 0.05019 19 R19 0.04960 -0.11533 -0.00069 0.05198 20 R20 -0.21592 0.44612 0.00317 0.05929 21 R21 -0.00244 -0.00307 0.00155 0.06290 22 R22 0.01079 -0.01384 -0.00078 0.06631 23 R23 0.05501 -0.14290 -0.00085 0.07134 24 R24 0.00220 -0.01231 0.00089 0.07605 25 R25 0.00403 -0.02718 -0.00139 0.07723 26 R26 0.00094 -0.01342 0.00146 0.08577 27 A1 -0.00638 0.00319 -0.00289 0.08811 28 A2 0.02512 -0.03251 0.00167 0.09343 29 A3 -0.01708 0.02528 0.00013 0.09657 30 A4 -0.01680 0.01080 0.00029 0.10472 31 A5 -0.04168 0.01976 -0.00027 0.11012 32 A6 0.07801 -0.06340 0.00126 0.11529 33 A7 0.00299 0.01051 -0.00087 0.12876 34 A8 0.00662 0.00145 -0.00044 0.14429 35 A9 0.06268 -0.04706 0.00000 0.15555 36 A10 0.00570 -0.01616 0.00105 0.15774 37 A11 -0.00067 0.00399 -0.00175 0.18597 38 A12 -0.01480 0.01578 0.00296 0.20705 39 A13 0.00372 -0.01362 -0.00060 0.24959 40 A14 -0.00067 0.00327 -0.00080 0.25005 41 A15 0.00801 0.00435 -0.00187 0.25400 42 A16 0.00028 -0.00263 -0.00457 0.27509 43 A17 0.02109 -0.01505 0.00073 0.29685 44 A18 -0.02307 0.02501 0.00190 0.30601 45 A19 -0.00247 -0.00187 -0.00154 0.31292 46 A20 0.00855 -0.01030 0.00029 0.31300 47 A21 -0.00350 0.00339 -0.00020 0.31429 48 A22 0.00893 -0.03006 -0.00135 0.31437 49 A23 -0.08332 0.04981 -0.00165 0.31789 50 A24 0.00328 0.00049 -0.00293 0.32673 51 A25 -0.00061 -0.00287 -0.00051 0.32686 52 A26 -0.00258 0.00213 -0.00334 0.32949 53 A27 -0.00224 0.00941 0.01059 0.33427 54 A28 -0.04883 0.01739 0.00000 0.34050 55 A29 0.08543 -0.03956 -0.00003 0.34068 56 A30 -0.01662 0.01781 0.00621 0.34702 57 A31 0.01235 -0.00504 -0.00366 0.36556 58 A32 0.06213 -0.06051 0.02651 0.38888 59 A33 -0.01899 0.02292 0.00475 0.42029 60 A34 0.02627 -0.02931 0.00169 0.42207 61 A35 -0.00557 0.00511 -0.01227 0.50507 62 A36 0.07874 -0.06592 -0.00021 0.96209 63 A37 0.10006 -0.10229 0.00601 0.97125 64 A38 -0.00566 -0.00890 0.000001000.00000 65 A39 -0.01992 0.01897 0.000001000.00000 66 A40 -0.00688 0.01402 0.000001000.00000 67 A41 -0.04939 0.04542 0.000001000.00000 68 A42 0.00979 -0.01272 0.000001000.00000 69 A43 0.09519 -0.09793 0.000001000.00000 70 A44 0.06795 -0.04584 0.000001000.00000 71 A45 -0.05917 0.05022 0.000001000.00000 72 A46 -0.00847 0.01255 0.000001000.00000 73 A47 -0.01842 0.01624 0.000001000.00000 74 A48 -0.04891 0.04580 0.000001000.00000 75 A49 0.00429 0.00015 0.000001000.00000 76 A50 -0.00152 -0.00200 0.000001000.00000 77 A51 -0.00295 0.00273 0.000001000.00000 78 D1 0.00395 -0.02534 0.000001000.00000 79 D2 0.17027 -0.15118 0.000001000.00000 80 D3 0.05628 -0.06056 0.000001000.00000 81 D4 -0.00786 -0.00018 0.000001000.00000 82 D5 0.15847 -0.12603 0.000001000.00000 83 D6 0.04448 -0.03540 0.000001000.00000 84 D7 -0.02691 0.01620 0.000001000.00000 85 D8 -0.01810 0.00973 0.000001000.00000 86 D9 -0.01912 -0.00438 0.000001000.00000 87 D10 -0.01031 -0.01085 0.000001000.00000 88 D11 -0.11514 0.13064 0.000001000.00000 89 D12 -0.10810 0.10812 0.000001000.00000 90 D13 -0.10853 0.12774 0.000001000.00000 91 D14 0.04817 0.00989 0.000001000.00000 92 D15 0.05521 -0.01264 0.000001000.00000 93 D16 0.05478 0.00699 0.000001000.00000 94 D17 0.00884 0.03038 0.000001000.00000 95 D18 0.01588 0.00786 0.000001000.00000 96 D19 0.01545 0.02748 0.000001000.00000 97 D20 -0.03313 0.00993 0.000001000.00000 98 D21 -0.02648 0.00413 0.000001000.00000 99 D22 -0.01126 -0.00278 0.000001000.00000 100 D23 -0.02724 0.00383 0.000001000.00000 101 D24 -0.02059 -0.00197 0.000001000.00000 102 D25 -0.00536 -0.00888 0.000001000.00000 103 D26 -0.00964 0.00453 0.000001000.00000 104 D27 -0.00299 -0.00127 0.000001000.00000 105 D28 0.01224 -0.00818 0.000001000.00000 106 D29 -0.06701 -0.00405 0.000001000.00000 107 D30 -0.05755 -0.01657 0.000001000.00000 108 D31 -0.06236 -0.00606 0.000001000.00000 109 D32 -0.06345 0.00338 0.000001000.00000 110 D33 -0.05400 -0.00914 0.000001000.00000 111 D34 -0.05880 0.00137 0.000001000.00000 112 D35 -0.07226 0.01546 0.000001000.00000 113 D36 -0.06280 0.00295 0.000001000.00000 114 D37 -0.06761 0.01345 0.000001000.00000 115 D38 -0.06564 0.00621 0.000001000.00000 116 D39 -0.05552 -0.00591 0.000001000.00000 117 D40 -0.04858 -0.01731 0.000001000.00000 118 D41 0.02703 -0.00507 0.000001000.00000 119 D42 0.20012 -0.12105 0.000001000.00000 120 D43 0.08521 -0.02948 0.000001000.00000 121 D44 0.03558 -0.01064 0.000001000.00000 122 D45 0.20867 -0.12662 0.000001000.00000 123 D46 0.09376 -0.03505 0.000001000.00000 124 D47 0.03567 -0.00460 0.000001000.00000 125 D48 0.20876 -0.12058 0.000001000.00000 126 D49 0.09385 -0.02901 0.000001000.00000 127 D50 -0.00823 0.01503 0.000001000.00000 128 D51 -0.00363 0.00273 0.000001000.00000 129 D52 0.00931 -0.02317 0.000001000.00000 130 D53 0.00638 -0.00903 0.000001000.00000 131 D54 0.17509 -0.10657 0.000001000.00000 132 D55 0.02575 -0.03202 0.000001000.00000 133 D56 0.18737 -0.18871 0.000001000.00000 134 D57 0.00386 -0.00103 0.000001000.00000 135 D58 0.01986 -0.01633 0.000001000.00000 136 D59 0.18148 -0.17302 0.000001000.00000 137 D60 -0.00203 0.01466 0.000001000.00000 138 D61 -0.16406 0.13086 0.000001000.00000 139 D62 -0.17666 0.14142 0.000001000.00000 140 D63 0.01174 0.01302 0.000001000.00000 141 D64 -0.00086 0.02358 0.000001000.00000 142 D65 -0.03635 0.05120 0.000001000.00000 143 D66 -0.04895 0.06176 0.000001000.00000 144 D67 -0.00867 -0.01315 0.000001000.00000 145 D68 0.01611 -0.02664 0.000001000.00000 146 D69 0.01249 -0.02184 0.000001000.00000 147 D70 0.01167 -0.01380 0.000001000.00000 148 D71 0.03645 -0.02730 0.000001000.00000 149 D72 0.03283 -0.02249 0.000001000.00000 150 D73 0.01376 -0.01249 0.000001000.00000 151 D74 0.03853 -0.02599 0.000001000.00000 152 D75 0.03491 -0.02118 0.000001000.00000 153 D76 -0.00417 0.00621 0.000001000.00000 154 D77 0.10421 -0.11268 0.000001000.00000 155 D78 -0.08092 0.05763 0.000001000.00000 156 D79 0.07922 -0.06562 0.000001000.00000 157 D80 0.18760 -0.18451 0.000001000.00000 158 D81 0.00247 -0.01420 0.000001000.00000 159 D82 -0.11016 0.12946 0.000001000.00000 160 D83 -0.00178 0.01056 0.000001000.00000 161 D84 -0.18690 0.18087 0.000001000.00000 162 D85 -0.16122 0.09482 0.000001000.00000 163 D86 0.04462 -0.09565 0.000001000.00000 164 D87 -0.04261 0.05335 0.000001000.00000 165 D88 -0.03907 0.03580 0.000001000.00000 166 D89 -0.00800 0.02544 0.000001000.00000 167 D90 -0.00446 0.00789 0.000001000.00000 168 D91 -0.18959 0.19114 0.000001000.00000 169 D92 -0.18605 0.17359 0.000001000.00000 RFO step: Lambda0=5.995102919D-04 Lambda=-4.14585680D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05913117 RMS(Int)= 0.00292094 Iteration 2 RMS(Cart)= 0.00328307 RMS(Int)= 0.00095494 Iteration 3 RMS(Cart)= 0.00000994 RMS(Int)= 0.00095490 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08630 -0.00321 0.00000 -0.00992 -0.00992 2.07638 R2 2.64196 -0.01478 0.00000 -0.03312 -0.03256 2.60939 R3 2.67520 -0.01282 0.00000 -0.04667 -0.04596 2.62924 R4 2.08578 -0.00147 0.00000 -0.00342 -0.00342 2.08237 R5 2.81762 -0.00323 0.00000 -0.00442 -0.00429 2.81332 R6 4.18614 0.00223 0.00000 -0.01029 -0.01050 4.17564 R7 2.12839 -0.00106 0.00000 -0.00476 -0.00476 2.12363 R8 2.12423 -0.00014 0.00000 0.00099 0.00099 2.12522 R9 2.89255 -0.00986 0.00000 -0.02922 -0.02897 2.86358 R10 2.12842 -0.00110 0.00000 -0.00149 -0.00149 2.12693 R11 2.12209 0.00057 0.00000 -0.00408 -0.00350 2.11859 R12 2.81460 -0.00224 0.00000 -0.00521 -0.00661 2.80799 R13 2.65876 0.00428 0.00000 0.02398 0.02412 2.68288 R14 2.65241 0.00493 0.00000 0.02505 0.02527 2.67768 R15 4.27743 0.00171 0.00000 0.17332 0.17419 4.45162 R16 2.08705 -0.00164 0.00000 -0.00480 -0.00480 2.08225 R17 2.79933 0.00708 0.00000 0.03477 0.03463 2.83396 R18 2.30405 0.00480 0.00000 0.00968 0.00968 2.31372 R19 2.65236 -0.01822 0.00000 -0.04318 -0.04308 2.60928 R20 4.08833 0.00263 0.00000 -0.00990 -0.01018 4.07815 R21 2.08648 -0.00348 0.00000 -0.01112 -0.01112 2.07536 R22 2.05852 0.00171 0.00000 0.00844 0.00844 2.06696 R23 2.64625 0.00108 0.00000 0.03054 0.02942 2.67567 R24 2.06380 0.00093 0.00000 0.00668 0.00602 2.06982 R25 2.81361 0.00485 0.00000 0.02667 0.02668 2.84029 R26 2.30386 0.00429 0.00000 0.00880 0.00880 2.31266 A1 2.10341 -0.00055 0.00000 0.00036 0.00044 2.10385 A2 2.10016 -0.00201 0.00000 -0.00425 -0.00411 2.09605 A3 2.05950 0.00292 0.00000 0.00910 0.00853 2.06803 A4 2.09392 0.00142 0.00000 -0.00442 -0.00445 2.08947 A5 2.10759 -0.00124 0.00000 0.00867 0.00801 2.11561 A6 1.68330 -0.00082 0.00000 0.00726 0.00829 1.69159 A7 2.02037 -0.00008 0.00000 0.00221 0.00292 2.02329 A8 1.74615 -0.00210 0.00000 -0.01455 -0.01457 1.73157 A9 1.61001 0.00257 0.00000 -0.01017 -0.01181 1.59820 A10 1.88394 0.00137 0.00000 0.01043 0.01213 1.89607 A11 1.90562 0.00097 0.00000 0.01146 0.01157 1.91719 A12 1.98715 -0.00169 0.00000 -0.00827 -0.01162 1.97553 A13 1.84353 0.00023 0.00000 0.00469 0.00407 1.84760 A14 1.92694 -0.00179 0.00000 -0.01938 -0.01899 1.90795 A15 1.91097 0.00107 0.00000 0.00234 0.00403 1.91500 A16 1.92151 -0.00153 0.00000 -0.01751 -0.01749 1.90403 A17 1.90408 0.00100 0.00000 0.01448 0.01732 1.92140 A18 1.98501 -0.00023 0.00000 -0.00766 -0.01042 1.97459 A19 1.85942 0.00044 0.00000 0.00761 0.00740 1.86682 A20 1.87827 0.00015 0.00000 -0.00482 -0.00377 1.87451 A21 1.91133 0.00020 0.00000 0.00865 0.00743 1.91876 A22 1.87553 0.00064 0.00000 0.01700 0.01689 1.89241 A23 1.75236 0.00046 0.00000 -0.06710 -0.06989 1.68247 A24 1.90483 -0.00127 0.00000 -0.01143 -0.01196 1.89287 A25 2.02405 0.00106 0.00000 0.00795 0.00807 2.03212 A26 2.35413 0.00023 0.00000 0.00306 0.00320 2.35734 A27 2.02427 -0.00056 0.00000 0.00709 0.00743 2.03170 A28 2.09671 -0.00072 0.00000 -0.01634 -0.01698 2.07973 A29 1.66464 0.00114 0.00000 0.02644 0.02446 1.68910 A30 2.08276 0.00151 0.00000 0.00427 0.00463 2.08740 A31 1.73631 -0.00167 0.00000 -0.03213 -0.03125 1.70506 A32 1.68508 -0.00005 0.00000 0.01661 0.01769 1.70277 A33 2.06184 0.00192 0.00000 -0.00176 -0.00273 2.05911 A34 2.09998 -0.00145 0.00000 -0.00035 0.00011 2.10009 A35 2.10387 -0.00025 0.00000 0.00501 0.00546 2.10932 A36 1.68354 0.00160 0.00000 0.02708 0.02781 1.71134 A37 1.53729 0.00065 0.00000 0.00641 0.00660 1.54389 A38 1.88524 -0.00335 0.00000 -0.02687 -0.02793 1.85731 A39 2.10712 -0.00084 0.00000 -0.00280 -0.00290 2.10421 A40 1.87151 0.00060 0.00000 0.00231 0.00283 1.87433 A41 2.22142 0.00069 0.00000 -0.00170 -0.00206 2.21936 A42 1.87479 -0.00160 0.00000 0.00552 0.00504 1.87983 A43 1.54421 0.00008 0.00000 0.02042 0.02023 1.56445 A44 1.74320 0.00025 0.00000 -0.03069 -0.02986 1.71334 A45 2.22656 0.00014 0.00000 -0.01099 -0.01226 2.21430 A46 1.86124 0.00084 0.00000 0.00419 0.00409 1.86534 A47 2.08787 -0.00039 0.00000 0.00706 0.00856 2.09643 A48 1.79011 0.00029 0.00000 0.03148 0.02631 1.81642 A49 1.90539 -0.00059 0.00000 -0.00913 -0.00936 1.89604 A50 2.02901 0.00088 0.00000 0.00867 0.00880 2.03781 A51 2.34713 -0.00026 0.00000 0.00058 0.00069 2.34782 D1 -0.03212 0.00123 0.00000 0.03691 0.03687 0.00475 D2 -2.78918 0.00093 0.00000 0.01702 0.01618 -2.77300 D3 1.80982 -0.00138 0.00000 0.02298 0.02355 1.83336 D4 -2.96029 -0.00040 0.00000 0.01013 0.01002 -2.95027 D5 0.56583 -0.00070 0.00000 -0.00976 -0.01067 0.55516 D6 -1.11836 -0.00301 0.00000 -0.00380 -0.00330 -1.12166 D7 -2.94590 -0.00143 0.00000 -0.05025 -0.05057 -2.99647 D8 -0.00311 -0.00019 0.00000 -0.03337 -0.03335 -0.03645 D9 -0.01731 0.00038 0.00000 -0.02293 -0.02327 -0.04059 D10 2.92548 0.00162 0.00000 -0.00606 -0.00605 2.91943 D11 1.63668 -0.00083 0.00000 0.08040 0.08073 1.71741 D12 -2.65057 0.00067 0.00000 0.09730 0.09826 -2.55231 D13 -0.50920 0.00160 0.00000 0.10316 0.10396 -0.40524 D14 -1.13578 -0.00145 0.00000 0.06278 0.06239 -1.07338 D15 0.86015 0.00004 0.00000 0.07969 0.07992 0.94008 D16 3.00152 0.00098 0.00000 0.08554 0.08563 3.08715 D17 -2.92100 -0.00038 0.00000 0.08386 0.08424 -2.83676 D18 -0.92507 0.00111 0.00000 0.10077 0.10177 -0.82330 D19 1.21631 0.00205 0.00000 0.10662 0.10747 1.32378 D20 -0.94640 -0.00206 0.00000 0.03358 0.03373 -0.91267 D21 -3.05323 -0.00133 0.00000 0.03492 0.03467 -3.01856 D22 0.98227 -0.00160 0.00000 0.04011 0.04025 1.02252 D23 1.18372 -0.00131 0.00000 0.02744 0.02780 1.21152 D24 -0.92311 -0.00059 0.00000 0.02878 0.02874 -0.89437 D25 3.11239 -0.00086 0.00000 0.03397 0.03432 -3.13647 D26 -3.06342 -0.00111 0.00000 0.02556 0.02656 -3.03686 D27 1.11293 -0.00039 0.00000 0.02689 0.02750 1.14043 D28 -1.13476 -0.00066 0.00000 0.03209 0.03308 -1.10167 D29 2.06006 -0.00046 0.00000 -0.16798 -0.16711 1.89295 D30 -2.18848 -0.00022 0.00000 -0.16033 -0.15826 -2.34674 D31 -0.04928 0.00063 0.00000 -0.14368 -0.14301 -0.19229 D32 -0.06214 0.00030 0.00000 -0.16121 -0.16087 -0.22301 D33 1.97250 0.00054 0.00000 -0.15356 -0.15202 1.82048 D34 -2.17148 0.00138 0.00000 -0.13692 -0.13677 -2.30825 D35 -2.08468 0.00041 0.00000 -0.15714 -0.15726 -2.24194 D36 -0.05005 0.00066 0.00000 -0.14949 -0.14841 -0.19845 D37 2.08916 0.00150 0.00000 -0.13285 -0.13316 1.95600 D38 1.62311 0.00079 0.00000 -0.09436 -0.09361 1.52950 D39 -2.58628 -0.00025 0.00000 -0.10316 -0.10089 -2.68717 D40 -0.55971 0.00027 0.00000 -0.10034 -0.09748 -0.65719 D41 -2.98507 -0.00069 0.00000 0.10761 0.10783 -2.87724 D42 0.57674 -0.00161 0.00000 0.11879 0.11854 0.69528 D43 -1.18223 -0.00210 0.00000 0.08656 0.08689 -1.09535 D44 1.16472 0.00131 0.00000 0.13836 0.13910 1.30382 D45 -1.55666 0.00038 0.00000 0.14954 0.14981 -1.40685 D46 2.96755 -0.00011 0.00000 0.11731 0.11816 3.08571 D47 -0.84986 0.00060 0.00000 0.12748 0.12853 -0.72133 D48 2.71195 -0.00033 0.00000 0.13866 0.13924 2.85119 D49 0.95298 -0.00082 0.00000 0.10643 0.10759 1.06056 D50 0.08903 -0.00196 0.00000 -0.02905 -0.02924 0.05979 D51 -3.06952 -0.00134 0.00000 -0.04965 -0.05000 -3.11953 D52 -0.10882 0.00188 0.00000 0.02509 0.02531 -0.08351 D53 2.98014 0.00235 0.00000 0.02714 0.02737 3.00751 D54 -0.40475 0.00066 0.00000 0.15640 0.15469 -0.25006 D55 1.90597 -0.00157 0.00000 0.00440 0.00369 1.90967 D56 -2.77833 0.00004 0.00000 0.02773 0.02762 -2.75071 D57 -0.03415 0.00129 0.00000 0.02252 0.02248 -0.01167 D58 -1.21410 -0.00237 0.00000 0.03052 0.03001 -1.18409 D59 0.38478 -0.00076 0.00000 0.05385 0.05393 0.43871 D60 3.12896 0.00049 0.00000 0.04863 0.04880 -3.10543 D61 -0.56487 0.00054 0.00000 -0.03193 -0.03059 -0.59546 D62 2.77598 -0.00056 0.00000 -0.04822 -0.04726 2.72872 D63 3.01090 0.00010 0.00000 -0.02082 -0.01997 2.99093 D64 0.06856 -0.00100 0.00000 -0.03711 -0.03665 0.03192 D65 1.18253 0.00169 0.00000 0.00572 0.00480 1.18733 D66 -1.75981 0.00059 0.00000 -0.01056 -0.01188 -1.77168 D67 1.08225 0.00110 0.00000 0.04237 0.04260 1.12486 D68 -1.17133 0.00127 0.00000 0.04511 0.04663 -1.12469 D69 3.02055 0.00163 0.00000 0.03627 0.03660 3.05715 D70 3.13312 0.00047 0.00000 0.04976 0.04957 -3.10049 D71 0.87955 0.00064 0.00000 0.05250 0.05360 0.93314 D72 -1.21176 0.00100 0.00000 0.04366 0.04356 -1.16820 D73 -1.03345 0.00163 0.00000 0.05104 0.05144 -0.98201 D74 2.99616 0.00180 0.00000 0.05378 0.05547 3.05163 D75 0.90485 0.00216 0.00000 0.04493 0.04543 0.95029 D76 0.02703 -0.00086 0.00000 -0.05764 -0.05744 -0.03041 D77 1.80552 -0.00204 0.00000 -0.03066 -0.03191 1.77361 D78 -1.82905 -0.00084 0.00000 -0.02714 -0.02762 -1.85667 D79 1.82448 -0.00014 0.00000 -0.03686 -0.03625 1.78823 D80 -2.68022 -0.00133 0.00000 -0.00988 -0.01072 -2.69094 D81 -0.03160 -0.00013 0.00000 -0.00636 -0.00643 -0.03803 D82 -1.74849 0.00076 0.00000 -0.04275 -0.04196 -1.79044 D83 0.03001 -0.00043 0.00000 -0.01577 -0.01643 0.01358 D84 2.67862 0.00077 0.00000 -0.01225 -0.01214 2.66649 D85 -1.23372 0.00043 0.00000 -0.09988 -0.09980 -1.33352 D86 2.45662 -0.00122 0.00000 -0.10220 -0.10245 2.35417 D87 -1.86098 0.00028 0.00000 -0.00744 -0.00720 -1.86818 D88 1.34679 -0.00036 0.00000 -0.01026 -0.01003 1.33676 D89 0.08792 -0.00110 0.00000 -0.01215 -0.01209 0.07584 D90 -2.98749 -0.00174 0.00000 -0.01497 -0.01492 -3.00241 D91 2.78336 0.00013 0.00000 -0.01498 -0.01507 2.76830 D92 -0.29205 -0.00051 0.00000 -0.01780 -0.01790 -0.30995 Item Value Threshold Converged? Maximum Force 0.018222 0.000450 NO RMS Force 0.002707 0.000300 NO Maximum Displacement 0.282642 0.001800 NO RMS Displacement 0.059445 0.001200 NO Predicted change in Energy=-2.645153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200808 -0.638128 0.346987 2 1 0 -2.132197 -1.191428 0.530499 3 6 0 -0.064825 -1.297960 -0.078295 4 1 0 -0.094028 -2.387699 -0.239192 5 6 0 1.287469 -0.703228 0.105996 6 1 0 1.756380 -1.154381 1.022215 7 1 0 1.952249 -0.992631 -0.753698 8 6 0 1.261700 0.805304 0.247161 9 1 0 1.496252 1.079363 1.313311 10 8 0 -2.338634 0.142196 -2.611337 11 1 0 2.059585 1.265538 -0.391942 12 1 0 -0.077629 2.489044 -0.252577 13 6 0 -1.552081 -1.032623 -2.481966 14 6 0 -0.058948 1.400242 -0.084359 15 6 0 -1.209272 0.752934 0.320951 16 1 0 -2.150403 1.304241 0.449207 17 6 0 -0.139546 -0.627587 -2.182477 18 1 0 0.691029 -1.306114 -2.397241 19 6 0 -0.102220 0.787520 -2.153163 20 1 0 0.764700 1.426349 -2.353245 21 6 0 -1.486328 1.267557 -2.489120 22 8 0 -1.982216 2.362074 -2.721126 23 8 0 -2.143742 -2.099174 -2.589145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098773 0.000000 3 C 1.380832 2.157777 0.000000 4 H 2.151642 2.485482 1.101940 0.000000 5 C 2.500766 3.480324 1.488747 2.205704 0.000000 6 H 3.076916 3.919718 2.132728 2.556606 1.123777 7 H 3.358414 4.286185 2.148950 2.529463 1.124616 8 C 2.856117 3.947879 2.507850 3.502828 1.515341 9 H 3.340313 4.351428 3.166259 4.118225 2.163060 10 O 3.264236 3.419402 3.696019 4.131065 4.609475 11 H 3.847093 4.945565 3.344102 4.243527 2.172589 12 H 3.376420 4.287228 3.791033 4.876789 3.490367 13 C 2.877845 3.071921 2.839008 2.998697 3.856046 14 C 2.375890 3.375376 2.698215 3.791266 2.504727 15 C 1.391332 2.162463 2.382293 3.379513 2.898332 16 H 2.164481 2.497059 3.376291 4.281704 3.995833 17 C 2.743095 3.413035 2.209652 2.622293 2.697999 18 H 3.399417 4.068835 2.439035 2.538369 2.642992 19 C 3.080603 3.903727 2.942058 3.707475 3.042592 20 H 3.926390 4.853942 3.644910 4.444502 3.294883 21 C 3.428799 3.947386 3.796660 4.512380 4.279318 22 O 4.361780 4.819018 4.904772 5.682042 5.299012 23 O 3.412426 3.249049 3.356815 3.131590 4.581010 6 7 8 9 10 6 H 0.000000 7 H 1.793989 0.000000 8 C 2.164667 2.170518 0.000000 9 H 2.267601 2.962029 1.125522 0.000000 10 O 5.626096 4.811479 4.644687 5.566641 0.000000 11 H 2.819181 2.289479 1.121111 1.805517 5.052914 12 H 4.273549 4.061229 2.208737 2.629887 4.022882 13 C 4.820791 3.907536 4.329373 5.306312 1.419719 14 C 3.323555 3.196681 1.485923 2.115442 3.628396 15 C 3.595096 3.767902 2.472628 2.900206 3.201058 16 H 4.651463 4.853283 3.454302 3.754376 3.279132 17 C 3.760598 2.559351 3.149572 4.220195 2.369066 18 H 3.584784 2.095276 3.431707 4.484092 3.364862 19 C 4.160337 3.057497 2.760824 3.828411 2.372322 20 H 4.363179 3.133734 2.719342 3.754891 3.368433 21 C 5.358210 4.465865 3.905453 4.836288 1.416968 22 O 6.352571 5.532164 4.664467 5.479212 2.250988 23 O 5.398658 4.622818 5.298835 6.211427 2.249937 11 12 13 14 15 11 H 0.000000 12 H 2.466591 0.000000 13 C 4.763809 4.421122 0.000000 14 C 2.144979 1.101878 3.727840 0.000000 15 C 3.384731 2.150262 3.340969 1.380771 0.000000 16 H 4.293370 2.488504 3.796142 2.160577 1.098233 17 C 3.409709 3.666297 1.499667 2.919020 3.052425 18 H 3.536603 4.426470 2.261308 3.638165 3.903766 19 C 2.829099 2.551081 2.350134 2.158066 2.710720 20 H 2.355695 2.500329 3.380915 2.413902 3.391368 21 C 4.119667 2.911801 2.301131 2.799623 2.870208 22 O 4.792040 3.120466 3.430187 3.402443 3.527181 23 O 5.815234 5.547983 1.224370 4.781864 4.180480 16 17 18 19 20 16 H 0.000000 17 C 3.834222 0.000000 18 H 4.794783 1.093790 0.000000 19 C 3.351773 1.415903 2.252137 0.000000 20 H 4.045550 2.250662 2.733810 1.095302 0.000000 21 C 3.012657 2.345085 3.372404 1.503016 2.260709 22 O 3.346387 3.552977 4.550466 2.517178 2.925144 23 O 4.562330 2.519474 2.949864 3.562428 4.576462 21 22 23 21 C 0.000000 22 O 1.223805 0.000000 23 O 3.431775 4.466122 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875334 0.743505 1.407373 2 1 0 -0.405283 1.347941 2.195415 3 6 0 -1.355507 1.339669 0.258146 4 1 0 -1.262413 2.429989 0.128504 5 6 0 -2.378855 0.668423 -0.589530 6 1 0 -3.389185 1.088332 -0.333046 7 1 0 -2.205626 0.923339 -1.671089 8 6 0 -2.402955 -0.836811 -0.416465 9 1 0 -3.335631 -1.128291 0.142063 10 8 0 2.105034 0.041632 0.275995 11 1 0 -2.451011 -1.338811 -1.417751 12 1 0 -1.061346 -2.439734 0.297146 13 6 0 1.430389 1.169391 -0.261235 14 6 0 -1.243093 -1.354473 0.354712 15 6 0 -0.792740 -0.644715 1.450135 16 1 0 -0.229576 -1.142308 2.250987 17 6 0 0.273629 0.683625 -1.082782 18 1 0 -0.156475 1.314872 -1.865671 19 6 0 0.285536 -0.731434 -1.035383 20 1 0 -0.125268 -1.417535 -1.783842 21 6 0 1.486709 -1.130765 -0.224965 22 8 0 2.037606 -2.194396 0.025834 23 8 0 1.864253 2.268228 0.060327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2481859 0.8640886 0.6545465 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7472167022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.005618 0.001072 0.006248 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490390625875E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006083805 -0.009740251 0.000375810 2 1 -0.001918388 -0.001167837 0.000574092 3 6 0.007230986 -0.007792451 0.001771048 4 1 0.000277031 -0.000507224 -0.001400395 5 6 0.002871242 -0.003606345 -0.001505009 6 1 -0.000778238 -0.000658606 0.001488256 7 1 0.000624313 -0.000522731 0.001030676 8 6 0.003743567 0.002891803 -0.001768763 9 1 0.000477568 0.000858354 0.000383499 10 8 0.008748243 -0.000349473 -0.001827055 11 1 0.001112051 0.000108234 -0.000160134 12 1 0.000776260 0.001024512 -0.001294192 13 6 0.000711012 0.007327263 0.006063243 14 6 0.005250443 0.012391655 0.003546140 15 6 -0.008342145 0.007081111 0.001240848 16 1 -0.002137758 0.001011773 0.001006875 17 6 -0.010445544 0.012542812 -0.005288269 18 1 -0.001682364 0.001548831 0.000665435 19 6 -0.010349785 -0.013562212 -0.007451216 20 1 -0.001271077 -0.002213687 0.001643073 21 6 0.002888233 -0.007699152 -0.002331582 22 8 0.002814702 -0.009789894 0.004315804 23 8 0.005483452 0.010823513 -0.001078182 ------------------------------------------------------------------- Cartesian Forces: Max 0.013562212 RMS 0.005118539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014679863 RMS 0.003214095 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 --- -0.06204 -0.00695 0.00414 0.01188 0.01346 Eigenvalues --- 0.01642 0.01792 0.02000 0.02408 0.02794 Eigenvalues --- 0.03167 0.03429 0.03475 0.03643 0.03944 Eigenvalues --- 0.04219 0.04639 0.05100 0.05192 0.05920 Eigenvalues --- 0.06298 0.06480 0.07173 0.07621 0.07685 Eigenvalues --- 0.08570 0.08720 0.09218 0.09594 0.10402 Eigenvalues --- 0.11055 0.11485 0.12838 0.14452 0.15642 Eigenvalues --- 0.15828 0.18699 0.20593 0.24961 0.24980 Eigenvalues --- 0.25344 0.27438 0.29857 0.30657 0.31288 Eigenvalues --- 0.31306 0.31429 0.31444 0.32001 0.32683 Eigenvalues --- 0.32688 0.32968 0.33638 0.34050 0.34069 Eigenvalues --- 0.34849 0.36488 0.40466 0.42035 0.42271 Eigenvalues --- 0.50467 0.96209 0.973411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D91 D56 D80 1 0.47593 0.44594 0.19259 -0.18872 -0.18420 D84 D92 D59 D2 D11 1 0.18225 0.17603 -0.16739 -0.15302 0.14233 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00229 -0.00335 0.00479 -0.06204 2 R2 0.05864 -0.11780 0.00314 -0.00695 3 R3 -0.03407 0.04484 0.00025 0.00414 4 R4 0.00689 -0.00862 -0.00161 0.01188 5 R5 0.02680 -0.04079 -0.00186 0.01346 6 R6 -0.28239 0.47593 -0.00265 0.01642 7 R7 -0.00237 -0.00255 0.00072 0.01792 8 R8 -0.00186 -0.00074 -0.00117 0.02000 9 R9 0.01027 -0.02532 0.00214 0.02408 10 R10 -0.00200 -0.00727 -0.00098 0.02794 11 R11 0.00112 -0.00519 0.00103 0.03167 12 R12 0.01594 -0.03695 -0.00029 0.03429 13 R13 -0.00019 -0.02126 0.00024 0.03475 14 R14 0.00048 -0.02208 -0.00088 0.03643 15 R15 0.30104 0.06255 -0.00147 0.03944 16 R16 0.00690 -0.00735 0.00018 0.04219 17 R17 0.00266 -0.02494 -0.00120 0.04639 18 R18 0.00002 -0.01341 -0.00034 0.05100 19 R19 0.05578 -0.11882 -0.00122 0.05192 20 R20 -0.24747 0.44594 0.00164 0.05920 21 R21 -0.00220 -0.00394 0.00121 0.06298 22 R22 0.01182 -0.01310 0.00026 0.06480 23 R23 0.05605 -0.13842 -0.00075 0.07173 24 R24 0.00268 -0.01033 0.00016 0.07621 25 R25 0.00265 -0.02366 -0.00182 0.07685 26 R26 0.00012 -0.01231 -0.00221 0.08570 27 A1 -0.00660 0.00332 -0.00204 0.08720 28 A2 0.02695 -0.03280 0.00116 0.09218 29 A3 -0.01761 0.02619 -0.00035 0.09594 30 A4 -0.01688 0.00943 0.00003 0.10402 31 A5 -0.04376 0.01909 -0.00170 0.11055 32 A6 0.07730 -0.06242 -0.00162 0.11485 33 A7 0.00416 0.01139 -0.00175 0.12838 34 A8 0.01527 0.00183 -0.00036 0.14452 35 A9 0.06608 -0.05117 -0.00039 0.15642 36 A10 0.00548 -0.01419 0.00049 0.15828 37 A11 -0.00292 0.00567 -0.00068 0.18699 38 A12 -0.01408 0.01209 -0.00136 0.20593 39 A13 0.00495 -0.01344 0.00032 0.24961 40 A14 -0.00107 0.00355 0.00019 0.24980 41 A15 0.00888 0.00439 0.00685 0.25344 42 A16 0.00089 -0.00367 0.00393 0.27438 43 A17 0.02313 -0.01575 -0.00080 0.29857 44 A18 -0.02595 0.02572 -0.00019 0.30657 45 A19 -0.00287 -0.00050 -0.00147 0.31288 46 A20 0.01104 -0.00992 0.00265 0.31306 47 A21 -0.00541 0.00288 0.00037 0.31429 48 A22 0.00899 -0.02760 0.00160 0.31444 49 A23 -0.07656 0.04178 0.00360 0.32001 50 A24 0.00382 -0.00114 0.00131 0.32683 51 A25 -0.00035 -0.00200 0.00149 0.32688 52 A26 -0.00313 0.00238 0.00259 0.32968 53 A27 -0.00279 0.00937 -0.00946 0.33638 54 A28 -0.05242 0.01825 -0.00023 0.34050 55 A29 0.08002 -0.03628 -0.00141 0.34069 56 A30 -0.01758 0.01796 -0.00848 0.34849 57 A31 0.02411 -0.00824 0.00159 0.36488 58 A32 0.06401 -0.06017 0.03253 0.40466 59 A33 -0.01989 0.02325 -0.00209 0.42035 60 A34 0.02856 -0.02959 -0.00172 0.42271 61 A35 -0.00579 0.00517 -0.00625 0.50467 62 A36 0.08343 -0.06682 0.00039 0.96209 63 A37 0.10219 -0.10147 -0.01691 0.97341 64 A38 -0.00153 -0.01013 0.000001000.00000 65 A39 -0.02199 0.02034 0.000001000.00000 66 A40 -0.00775 0.01492 0.000001000.00000 67 A41 -0.05216 0.04461 0.000001000.00000 68 A42 0.01031 -0.01161 0.000001000.00000 69 A43 0.09909 -0.09632 0.000001000.00000 70 A44 0.07311 -0.05021 0.000001000.00000 71 A45 -0.06569 0.05088 0.000001000.00000 72 A46 -0.00810 0.01217 0.000001000.00000 73 A47 -0.01631 0.01617 0.000001000.00000 74 A48 -0.06716 0.05551 0.000001000.00000 75 A49 0.00423 -0.00058 0.000001000.00000 76 A50 -0.00149 -0.00115 0.000001000.00000 77 A51 -0.00284 0.00253 0.000001000.00000 78 D1 0.00279 -0.02306 0.000001000.00000 79 D2 0.18251 -0.15302 0.000001000.00000 80 D3 0.06432 -0.05714 0.000001000.00000 81 D4 -0.01667 0.00032 0.000001000.00000 82 D5 0.16305 -0.12964 0.000001000.00000 83 D6 0.04486 -0.03376 0.000001000.00000 84 D7 -0.02900 0.01224 0.000001000.00000 85 D8 -0.01214 0.00575 0.000001000.00000 86 D9 -0.01330 -0.00709 0.000001000.00000 87 D10 0.00356 -0.01358 0.000001000.00000 88 D11 -0.13288 0.14233 0.000001000.00000 89 D12 -0.12549 0.12143 0.000001000.00000 90 D13 -0.12612 0.13993 0.000001000.00000 91 D14 0.04409 0.01751 0.000001000.00000 92 D15 0.05147 -0.00340 0.000001000.00000 93 D16 0.05084 0.01510 0.000001000.00000 94 D17 -0.00658 0.03969 0.000001000.00000 95 D18 0.00080 0.01878 0.000001000.00000 96 D19 0.00017 0.03728 0.000001000.00000 97 D20 -0.03619 0.01351 0.000001000.00000 98 D21 -0.03352 0.01152 0.000001000.00000 99 D22 -0.01411 0.00220 0.000001000.00000 100 D23 -0.02953 0.00719 0.000001000.00000 101 D24 -0.02686 0.00520 0.000001000.00000 102 D25 -0.00746 -0.00411 0.000001000.00000 103 D26 -0.01070 0.00903 0.000001000.00000 104 D27 -0.00802 0.00704 0.000001000.00000 105 D28 0.01138 -0.00228 0.000001000.00000 106 D29 -0.04068 -0.02349 0.000001000.00000 107 D30 -0.03031 -0.03532 0.000001000.00000 108 D31 -0.03863 -0.02490 0.000001000.00000 109 D32 -0.03749 -0.01600 0.000001000.00000 110 D33 -0.02712 -0.02783 0.000001000.00000 111 D34 -0.03544 -0.01740 0.000001000.00000 112 D35 -0.04781 -0.00432 0.000001000.00000 113 D36 -0.03745 -0.01615 0.000001000.00000 114 D37 -0.04577 -0.00573 0.000001000.00000 115 D38 -0.04646 -0.00438 0.000001000.00000 116 D39 -0.03447 -0.01764 0.000001000.00000 117 D40 -0.02580 -0.02816 0.000001000.00000 118 D41 0.00393 0.00772 0.000001000.00000 119 D42 0.18338 -0.10657 0.000001000.00000 120 D43 0.07345 -0.01888 0.000001000.00000 121 D44 0.01126 0.00324 0.000001000.00000 122 D45 0.19071 -0.11105 0.000001000.00000 123 D46 0.08078 -0.02336 0.000001000.00000 124 D47 0.01137 0.00784 0.000001000.00000 125 D48 0.19082 -0.10646 0.000001000.00000 126 D49 0.08088 -0.01876 0.000001000.00000 127 D50 -0.01053 0.01487 0.000001000.00000 128 D51 -0.00306 -0.00182 0.000001000.00000 129 D52 0.01298 -0.02288 0.000001000.00000 130 D53 0.01131 -0.00951 0.000001000.00000 131 D54 0.15370 -0.08570 0.000001000.00000 132 D55 0.03201 -0.03310 0.000001000.00000 133 D56 0.19814 -0.18872 0.000001000.00000 134 D57 0.00358 -0.00036 0.000001000.00000 135 D58 0.02240 -0.01176 0.000001000.00000 136 D59 0.18853 -0.16739 0.000001000.00000 137 D60 -0.00603 0.02097 0.000001000.00000 138 D61 -0.16164 0.12640 0.000001000.00000 139 D62 -0.18232 0.13669 0.000001000.00000 140 D63 0.02031 0.01055 0.000001000.00000 141 D64 -0.00037 0.02084 0.000001000.00000 142 D65 -0.04280 0.05243 0.000001000.00000 143 D66 -0.06348 0.06272 0.000001000.00000 144 D67 -0.01097 -0.00767 0.000001000.00000 145 D68 0.01720 -0.02066 0.000001000.00000 146 D69 0.01199 -0.01752 0.000001000.00000 147 D70 0.00839 -0.00754 0.000001000.00000 148 D71 0.03656 -0.02053 0.000001000.00000 149 D72 0.03135 -0.01739 0.000001000.00000 150 D73 0.01122 -0.00527 0.000001000.00000 151 D74 0.03939 -0.01826 0.000001000.00000 152 D75 0.03418 -0.01512 0.000001000.00000 153 D76 -0.00193 0.00264 0.000001000.00000 154 D77 0.10719 -0.11133 0.000001000.00000 155 D78 -0.08476 0.05862 0.000001000.00000 156 D79 0.08759 -0.07023 0.000001000.00000 157 D80 0.19670 -0.18420 0.000001000.00000 158 D81 0.00475 -0.01425 0.000001000.00000 159 D82 -0.11349 0.12626 0.000001000.00000 160 D83 -0.00438 0.01230 0.000001000.00000 161 D84 -0.19633 0.18225 0.000001000.00000 162 D85 -0.15127 0.08617 0.000001000.00000 163 D86 0.06388 -0.10463 0.000001000.00000 164 D87 -0.04839 0.05306 0.000001000.00000 165 D88 -0.04644 0.03650 0.000001000.00000 166 D89 -0.01154 0.02466 0.000001000.00000 167 D90 -0.00958 0.00810 0.000001000.00000 168 D91 -0.20472 0.19259 0.000001000.00000 169 D92 -0.20277 0.17603 0.000001000.00000 RFO step: Lambda0=3.671535469D-04 Lambda=-9.25715131D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05963499 RMS(Int)= 0.00266053 Iteration 2 RMS(Cart)= 0.00312391 RMS(Int)= 0.00096725 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00096724 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07638 0.00231 0.00000 0.01109 0.01109 2.08747 R2 2.60939 0.00785 0.00000 0.05090 0.05156 2.66095 R3 2.62924 0.01180 0.00000 0.05068 0.05164 2.68088 R4 2.08237 0.00070 0.00000 0.00465 0.00465 2.08702 R5 2.81332 0.00317 0.00000 0.02192 0.02238 2.83571 R6 4.17564 0.00405 0.00000 -0.01113 -0.01193 4.16371 R7 2.12363 0.00115 0.00000 0.00522 0.00522 2.12885 R8 2.12522 -0.00028 0.00000 -0.00083 -0.00083 2.12439 R9 2.86358 0.00645 0.00000 0.03564 0.03548 2.89906 R10 2.12693 0.00067 0.00000 0.00563 0.00563 2.13256 R11 2.11859 0.00018 0.00000 -0.00179 -0.00109 2.11751 R12 2.80799 0.00536 0.00000 0.02947 0.02762 2.83561 R13 2.68288 -0.01201 0.00000 -0.03986 -0.03980 2.64308 R14 2.67768 -0.01194 0.00000 -0.03935 -0.03921 2.63847 R15 4.45162 0.00053 0.00000 0.16468 0.16586 4.61747 R16 2.08225 0.00120 0.00000 0.00658 0.00658 2.08883 R17 2.83396 -0.01211 0.00000 -0.04939 -0.04950 2.78446 R18 2.31372 -0.01198 0.00000 -0.01763 -0.01763 2.29609 R19 2.60928 0.01058 0.00000 0.06682 0.06705 2.67633 R20 4.07815 0.00425 0.00000 0.00113 0.00093 4.07909 R21 2.07536 0.00246 0.00000 0.01158 0.01158 2.08694 R22 2.06696 -0.00237 0.00000 -0.00856 -0.00856 2.05841 R23 2.67567 -0.01468 0.00000 -0.04147 -0.04252 2.63315 R24 2.06982 -0.00152 0.00000 -0.00758 -0.00805 2.06177 R25 2.84029 -0.01176 0.00000 -0.04886 -0.04881 2.79148 R26 2.31266 -0.01071 0.00000 -0.01563 -0.01563 2.29703 A1 2.10385 0.00067 0.00000 0.00046 0.00074 2.10459 A2 2.09605 0.00039 0.00000 0.00466 0.00492 2.10097 A3 2.06803 -0.00115 0.00000 -0.00553 -0.00607 2.06197 A4 2.08947 -0.00123 0.00000 -0.00288 -0.00282 2.08665 A5 2.11561 0.00171 0.00000 0.00583 0.00542 2.12103 A6 1.69159 -0.00134 0.00000 -0.00311 -0.00199 1.68959 A7 2.02329 -0.00016 0.00000 0.00370 0.00399 2.02728 A8 1.73157 0.00179 0.00000 -0.01393 -0.01360 1.71797 A9 1.59820 -0.00120 0.00000 -0.00164 -0.00361 1.59459 A10 1.89607 -0.00082 0.00000 -0.00067 0.00044 1.89651 A11 1.91719 -0.00002 0.00000 0.00116 0.00133 1.91852 A12 1.97553 0.00068 0.00000 -0.00158 -0.00368 1.97185 A13 1.84760 0.00007 0.00000 -0.00433 -0.00465 1.84295 A14 1.90795 0.00134 0.00000 0.00578 0.00617 1.91412 A15 1.91500 -0.00127 0.00000 -0.00052 0.00037 1.91536 A16 1.90403 0.00127 0.00000 0.00386 0.00357 1.90760 A17 1.92140 -0.00142 0.00000 0.00190 0.00454 1.92594 A18 1.97459 0.00035 0.00000 -0.00706 -0.00942 1.96518 A19 1.86682 0.00010 0.00000 0.00216 0.00199 1.86881 A20 1.87451 -0.00085 0.00000 -0.00759 -0.00611 1.86839 A21 1.91876 0.00058 0.00000 0.00700 0.00571 1.92447 A22 1.89241 -0.00417 0.00000 -0.02368 -0.02266 1.86976 A23 1.68247 -0.00130 0.00000 -0.07365 -0.07542 1.60705 A24 1.89287 0.00305 0.00000 0.01984 0.01843 1.91130 A25 2.03212 -0.00244 0.00000 -0.01376 -0.01583 2.01629 A26 2.35734 -0.00053 0.00000 -0.00168 -0.00380 2.35353 A27 2.03170 -0.00011 0.00000 0.00897 0.00906 2.04077 A28 2.07973 0.00103 0.00000 -0.02191 -0.02204 2.05769 A29 1.68910 -0.00196 0.00000 0.01318 0.01152 1.70061 A30 2.08740 -0.00025 0.00000 0.01649 0.01682 2.10422 A31 1.70506 0.00172 0.00000 -0.02702 -0.02630 1.67876 A32 1.70277 -0.00129 0.00000 0.00539 0.00592 1.70869 A33 2.05911 -0.00242 0.00000 -0.01348 -0.01445 2.04465 A34 2.10009 0.00071 0.00000 0.00471 0.00523 2.10532 A35 2.10932 0.00156 0.00000 0.00907 0.00952 2.11884 A36 1.71134 -0.00005 0.00000 0.03160 0.03326 1.74460 A37 1.54389 -0.00185 0.00000 0.00138 0.00140 1.54529 A38 1.85731 0.00311 0.00000 -0.00157 -0.00375 1.85356 A39 2.10421 0.00121 0.00000 0.00400 0.00343 2.10764 A40 1.87433 -0.00092 0.00000 -0.00768 -0.00756 1.86678 A41 2.21936 -0.00068 0.00000 -0.00856 -0.00833 2.21103 A42 1.87983 0.00310 0.00000 0.02749 0.02714 1.90697 A43 1.56445 -0.00186 0.00000 0.01220 0.01241 1.57686 A44 1.71334 -0.00055 0.00000 -0.01763 -0.01759 1.69575 A45 2.21430 -0.00058 0.00000 -0.01483 -0.01624 2.19806 A46 1.86534 -0.00064 0.00000 -0.00454 -0.00407 1.86127 A47 2.09643 0.00100 0.00000 0.00783 0.00872 2.10516 A48 1.81642 0.00250 0.00000 0.03427 0.02940 1.84582 A49 1.89604 0.00270 0.00000 0.01708 0.01570 1.91174 A50 2.03781 -0.00268 0.00000 -0.01289 -0.01523 2.02258 A51 2.34782 -0.00001 0.00000 0.00191 -0.00047 2.34735 D1 0.00475 0.00045 0.00000 0.03142 0.03125 0.03601 D2 -2.77300 -0.00053 0.00000 0.00941 0.00866 -2.76434 D3 1.83336 0.00140 0.00000 0.01219 0.01319 1.84656 D4 -2.95027 0.00090 0.00000 0.03346 0.03318 -2.91709 D5 0.55516 -0.00008 0.00000 0.01145 0.01059 0.56575 D6 -1.12166 0.00185 0.00000 0.01423 0.01512 -1.10654 D7 -2.99647 0.00092 0.00000 -0.02590 -0.02585 -3.02232 D8 -0.03645 0.00014 0.00000 -0.02316 -0.02308 -0.05954 D9 -0.04059 0.00050 0.00000 -0.02839 -0.02823 -0.06881 D10 2.91943 -0.00027 0.00000 -0.02565 -0.02546 2.89397 D11 1.71741 0.00037 0.00000 0.07054 0.07077 1.78819 D12 -2.55231 -0.00002 0.00000 0.06563 0.06619 -2.48613 D13 -0.40524 -0.00120 0.00000 0.06470 0.06504 -0.34019 D14 -1.07338 -0.00034 0.00000 0.05065 0.05027 -1.02311 D15 0.94008 -0.00073 0.00000 0.04574 0.04569 0.98576 D16 3.08715 -0.00191 0.00000 0.04481 0.04454 3.13170 D17 -2.83676 -0.00173 0.00000 0.06660 0.06684 -2.76991 D18 -0.82330 -0.00212 0.00000 0.06169 0.06226 -0.76104 D19 1.32378 -0.00330 0.00000 0.06076 0.06111 1.38489 D20 -0.91267 0.00215 0.00000 0.06825 0.06760 -0.84507 D21 -3.01856 0.00120 0.00000 0.06234 0.06175 -2.95681 D22 1.02252 0.00196 0.00000 0.07124 0.07083 1.09335 D23 1.21152 0.00095 0.00000 0.06103 0.06095 1.27247 D24 -0.89437 0.00000 0.00000 0.05512 0.05510 -0.83927 D25 -3.13647 0.00077 0.00000 0.06403 0.06417 -3.07230 D26 -3.03686 0.00075 0.00000 0.06293 0.06288 -2.97398 D27 1.14043 -0.00019 0.00000 0.05702 0.05704 1.19747 D28 -1.10167 0.00057 0.00000 0.06592 0.06611 -1.03556 D29 1.89295 0.00072 0.00000 -0.13108 -0.13074 1.76221 D30 -2.34674 0.00077 0.00000 -0.12511 -0.12356 -2.47031 D31 -0.19229 0.00070 0.00000 -0.11964 -0.11951 -0.31180 D32 -0.22301 0.00036 0.00000 -0.13330 -0.13324 -0.35625 D33 1.82048 0.00041 0.00000 -0.12733 -0.12606 1.69442 D34 -2.30825 0.00035 0.00000 -0.12186 -0.12200 -2.43025 D35 -2.24194 0.00024 0.00000 -0.13108 -0.13135 -2.37329 D36 -0.19845 0.00028 0.00000 -0.12511 -0.12417 -0.32262 D37 1.95600 0.00022 0.00000 -0.11964 -0.12011 1.83589 D38 1.52950 -0.00117 0.00000 -0.09329 -0.09235 1.43715 D39 -2.68717 -0.00037 0.00000 -0.08639 -0.08440 -2.77157 D40 -0.65719 -0.00102 0.00000 -0.09054 -0.08756 -0.74475 D41 -2.87724 0.00138 0.00000 0.12251 0.12242 -2.75482 D42 0.69528 -0.00015 0.00000 0.10960 0.10875 0.80403 D43 -1.09535 0.00227 0.00000 0.10080 0.10065 -0.99470 D44 1.30382 0.00016 0.00000 0.12719 0.12777 1.43159 D45 -1.40685 -0.00137 0.00000 0.11428 0.11410 -1.29275 D46 3.08571 0.00105 0.00000 0.10547 0.10600 -3.09148 D47 -0.72133 0.00022 0.00000 0.12518 0.12583 -0.59550 D48 2.85119 -0.00132 0.00000 0.11227 0.11216 2.96335 D49 1.06056 0.00111 0.00000 0.10346 0.10406 1.16462 D50 0.05979 -0.00015 0.00000 -0.04054 -0.04084 0.01895 D51 -3.11953 0.00154 0.00000 0.05615 0.05551 -3.06402 D52 -0.08351 0.00017 0.00000 0.01940 0.01931 -0.06420 D53 3.00751 0.00035 0.00000 0.12110 0.12046 3.12797 D54 -0.25006 -0.00101 0.00000 0.14142 0.13992 -0.11014 D55 1.90967 0.00308 0.00000 0.05489 0.05388 1.96354 D56 -2.75071 0.00109 0.00000 0.07613 0.07630 -2.67441 D57 -0.01167 -0.00002 0.00000 0.04646 0.04717 0.03550 D58 -1.18409 0.00098 0.00000 -0.06750 -0.06860 -1.25269 D59 0.43871 -0.00101 0.00000 -0.04626 -0.04618 0.39254 D60 -3.10543 -0.00212 0.00000 -0.07593 -0.07530 3.10245 D61 -0.59546 0.00023 0.00000 -0.02793 -0.02691 -0.62236 D62 2.72872 0.00110 0.00000 -0.03019 -0.02920 2.69952 D63 2.99093 -0.00141 0.00000 -0.03897 -0.03868 2.95225 D64 0.03192 -0.00054 0.00000 -0.04124 -0.04098 -0.00906 D65 1.18733 -0.00258 0.00000 -0.01484 -0.01570 1.17163 D66 -1.77168 -0.00171 0.00000 -0.01710 -0.01800 -1.78968 D67 1.12486 -0.00065 0.00000 0.04514 0.04529 1.17015 D68 -1.12469 -0.00005 0.00000 0.04934 0.05037 -1.07432 D69 3.05715 -0.00072 0.00000 0.04078 0.04100 3.09815 D70 -3.10049 -0.00083 0.00000 0.05165 0.05154 -3.04895 D71 0.93314 -0.00023 0.00000 0.05586 0.05662 0.98977 D72 -1.16820 -0.00090 0.00000 0.04729 0.04725 -1.12094 D73 -0.98201 -0.00099 0.00000 0.06361 0.06411 -0.91790 D74 3.05163 -0.00039 0.00000 0.06782 0.06919 3.12082 D75 0.95029 -0.00106 0.00000 0.05925 0.05982 1.01011 D76 -0.03041 -0.00040 0.00000 -0.07617 -0.07732 -0.10773 D77 1.77361 -0.00057 0.00000 -0.04394 -0.04623 1.72738 D78 -1.85667 -0.00075 0.00000 -0.06544 -0.06654 -1.92321 D79 1.78823 0.00043 0.00000 -0.04448 -0.04462 1.74360 D80 -2.69094 0.00026 0.00000 -0.01225 -0.01354 -2.70448 D81 -0.03803 0.00008 0.00000 -0.03376 -0.03385 -0.07188 D82 -1.79044 -0.00021 0.00000 -0.07290 -0.07244 -1.86288 D83 0.01358 -0.00038 0.00000 -0.04067 -0.04136 -0.02778 D84 2.66649 -0.00056 0.00000 -0.06218 -0.06166 2.60482 D85 -1.33352 -0.00067 0.00000 -0.10957 -0.10936 -1.44288 D86 2.35417 0.00000 0.00000 -0.08139 -0.08203 2.27213 D87 -1.86818 -0.00294 0.00000 -0.01069 -0.01042 -1.87860 D88 1.33676 -0.00308 0.00000 -0.13761 -0.13757 1.19919 D89 0.07584 0.00002 0.00000 0.01104 0.01108 0.08692 D90 -3.00241 -0.00012 0.00000 -0.11589 -0.11607 -3.11848 D91 2.76830 -0.00062 0.00000 -0.01601 -0.01603 2.75227 D92 -0.30995 -0.00077 0.00000 -0.14293 -0.14318 -0.45313 Item Value Threshold Converged? Maximum Force 0.014680 0.000450 NO RMS Force 0.003214 0.000300 NO Maximum Displacement 0.227075 0.001800 NO RMS Displacement 0.059805 0.001200 NO Predicted change in Energy=-6.764553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202895 -0.663772 0.382530 2 1 0 -2.116664 -1.243296 0.604804 3 6 0 -0.037211 -1.310230 -0.071407 4 1 0 -0.049509 -2.401889 -0.238253 5 6 0 1.316294 -0.677891 0.069836 6 1 0 1.850890 -1.160258 0.936217 7 1 0 1.941939 -0.905675 -0.835957 8 6 0 1.248894 0.839590 0.284816 9 1 0 1.396128 1.067990 1.380111 10 8 0 -2.316915 0.186684 -2.638428 11 1 0 2.077244 1.349138 -0.271779 12 1 0 -0.100259 2.498774 -0.349673 13 6 0 -1.588883 -0.991990 -2.446223 14 6 0 -0.077093 1.419687 -0.111238 15 6 0 -1.248507 0.752924 0.323490 16 1 0 -2.205798 1.290458 0.442946 17 6 0 -0.179565 -0.660699 -2.172016 18 1 0 0.615523 -1.364661 -2.414433 19 6 0 -0.084438 0.729367 -2.156423 20 1 0 0.814464 1.312075 -2.363315 21 6 0 -1.418275 1.248828 -2.521274 22 8 0 -1.886502 2.359717 -2.676895 23 8 0 -2.212375 -2.023461 -2.599992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104640 0.000000 3 C 1.408115 2.187663 0.000000 4 H 2.176400 2.515196 1.104403 0.000000 5 C 2.538560 3.520096 1.500593 2.220925 0.000000 6 H 3.143035 3.982237 2.145395 2.555884 1.126538 7 H 3.381302 4.319958 2.159915 2.561596 1.124179 8 C 2.877658 3.970868 2.530353 3.530812 1.534114 9 H 3.278580 4.275845 3.133256 4.092557 2.184329 10 O 3.330241 3.550140 3.745317 4.195554 4.613284 11 H 3.903746 5.007792 3.403426 4.312123 2.191938 12 H 3.428356 4.356605 3.819676 4.902192 3.503400 13 C 2.873771 3.106522 2.854595 3.038522 3.856069 14 C 2.419098 3.429875 2.730499 3.823785 2.524707 15 C 1.418659 2.194933 2.424828 3.421402 2.947843 16 H 2.197380 2.540482 3.425041 4.329784 4.052004 17 C 2.751894 3.435477 2.203341 2.605397 2.695141 18 H 3.408942 4.073741 2.432857 2.500773 2.671016 19 C 3.104523 3.955467 2.917101 3.672241 2.983061 20 H 3.938702 4.891949 3.585341 4.365302 3.183083 21 C 3.483749 4.058423 3.802363 4.518123 4.231308 22 O 4.355328 4.878958 4.865897 5.656360 5.198990 23 O 3.429758 3.299778 3.410833 3.224749 4.624938 6 7 8 9 10 6 H 0.000000 7 H 1.792680 0.000000 8 C 2.187718 2.186868 0.000000 9 H 2.317097 3.017320 1.128501 0.000000 10 O 5.653577 4.751840 4.656892 5.541845 0.000000 11 H 2.794201 2.328258 1.120536 1.808785 5.124545 12 H 4.341545 3.999665 2.230625 2.697865 3.936715 13 C 4.827137 3.881638 4.343529 5.272063 1.398658 14 C 3.386797 3.163703 1.500538 2.125604 3.594967 15 C 3.693503 3.778123 2.499204 2.865277 3.199231 16 H 4.765086 4.864392 3.487576 3.728491 3.274985 17 C 3.746120 2.519095 3.213625 4.253090 2.346032 18 H 3.576977 2.112258 3.542009 4.574461 3.325062 19 C 4.108600 2.919451 2.783806 3.848872 2.347507 20 H 4.251296 2.919321 2.724806 3.796202 3.338822 21 C 5.333421 4.332806 3.892995 4.813977 1.396220 22 O 6.277969 5.358059 4.573098 5.376199 2.215584 23 O 5.455274 4.649687 5.338498 6.198353 2.212949 11 12 13 14 15 11 H 0.000000 12 H 2.463585 0.000000 13 C 4.863083 4.335546 0.000000 14 C 2.161462 1.105359 3.681555 0.000000 15 C 3.430807 2.195362 3.291184 1.416252 0.000000 16 H 4.342663 2.553736 3.733289 2.203453 1.104363 17 C 3.569808 3.648218 1.473473 2.930070 3.060804 18 H 3.753971 4.438660 2.235912 3.679268 3.931284 19 C 2.934087 2.528913 2.304433 2.158560 2.739632 20 H 2.443462 2.509926 3.330415 2.424522 3.433281 21 C 4.157997 2.831145 2.248556 2.763374 2.892650 22 O 4.745222 2.936998 3.372792 3.277226 3.462821 23 O 5.932608 5.474996 1.215039 4.754849 4.145371 16 17 18 19 20 16 H 0.000000 17 C 3.840659 0.000000 18 H 4.813950 1.089262 0.000000 19 C 3.401722 1.393404 2.222940 0.000000 20 H 4.122808 2.217324 2.684605 1.091044 0.000000 21 C 3.067332 2.302755 3.313317 1.477186 2.239213 22 O 3.313408 3.505917 4.494442 2.485230 2.913950 23 O 4.499063 2.484472 2.909546 3.507553 4.510385 21 22 23 21 C 0.000000 22 O 1.215537 0.000000 23 O 3.368184 4.395948 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890783 0.816285 1.414783 2 1 0 -0.455628 1.454357 2.204552 3 6 0 -1.357042 1.381985 0.212546 4 1 0 -1.254649 2.468983 0.046239 5 6 0 -2.355421 0.671470 -0.653587 6 1 0 -3.368506 1.136991 -0.492231 7 1 0 -2.113039 0.843477 -1.737765 8 6 0 -2.428363 -0.834727 -0.371531 9 1 0 -3.330943 -1.050637 0.270533 10 8 0 2.114689 -0.022645 0.251239 11 1 0 -2.560784 -1.404179 -1.327455 12 1 0 -1.007003 -2.420796 0.291651 13 6 0 1.451119 1.113125 -0.224101 14 6 0 -1.227712 -1.340738 0.372784 15 6 0 -0.778537 -0.595900 1.490472 16 1 0 -0.208202 -1.071947 2.307611 17 6 0 0.308839 0.702206 -1.059244 18 1 0 -0.065898 1.351836 -1.849208 19 6 0 0.270490 -0.690518 -1.038593 20 1 0 -0.165944 -1.330570 -1.806861 21 6 0 1.451737 -1.134943 -0.270985 22 8 0 1.911605 -2.218136 0.033553 23 8 0 1.956784 2.177408 0.072417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575902 0.8646964 0.6607927 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3850314551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.004661 0.000709 0.011192 Ang= 1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.460107734922E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016163867 0.012196955 -0.009604650 2 1 0.003388835 0.002445221 -0.001005540 3 6 -0.009223272 0.012870401 0.007829052 4 1 0.000150831 0.002477429 0.000529646 5 6 -0.006859080 0.004669454 0.002163841 6 1 -0.002449917 0.001900567 0.000195920 7 1 -0.000192803 0.000364392 0.001178487 8 6 -0.008257446 -0.005544527 -0.004070501 9 1 0.000184579 -0.000848153 -0.002306087 10 8 -0.011394756 0.000734968 -0.003690414 11 1 -0.000262257 -0.001317023 -0.000442864 12 1 -0.000718569 -0.003280504 0.001755407 13 6 -0.001743352 -0.008768675 -0.006875124 14 6 -0.015226542 -0.013055154 0.012602725 15 6 0.022228232 -0.009941931 -0.008004841 16 1 0.004336841 -0.002194553 -0.000175768 17 6 0.008983962 -0.011050928 0.006162472 18 1 0.001685363 -0.002629050 0.000911684 19 6 0.012363198 0.009622973 -0.003611420 20 1 0.002169438 0.001350783 0.001649242 21 6 -0.002804967 0.010149955 0.008653528 22 8 -0.004514931 0.015529621 -0.004523506 23 8 -0.008007256 -0.015682220 0.000678711 ------------------------------------------------------------------- Cartesian Forces: Max 0.022228232 RMS 0.007491344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027007627 RMS 0.005135656 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 --- -0.06137 -0.00900 0.00444 0.01214 0.01354 Eigenvalues --- 0.01659 0.01792 0.02029 0.02413 0.02850 Eigenvalues --- 0.03179 0.03449 0.03529 0.03681 0.03950 Eigenvalues --- 0.04239 0.04674 0.05156 0.05176 0.05925 Eigenvalues --- 0.06322 0.06375 0.07123 0.07589 0.07672 Eigenvalues --- 0.08546 0.08695 0.09096 0.09621 0.10349 Eigenvalues --- 0.10955 0.11450 0.12905 0.14425 0.15633 Eigenvalues --- 0.15824 0.18679 0.20520 0.24943 0.24967 Eigenvalues --- 0.25383 0.27453 0.29961 0.30590 0.31288 Eigenvalues --- 0.31325 0.31430 0.31465 0.32156 0.32684 Eigenvalues --- 0.32702 0.32982 0.33813 0.34051 0.34078 Eigenvalues --- 0.34954 0.36516 0.41927 0.42204 0.44998 Eigenvalues --- 0.50457 0.96209 0.979511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D91 D56 D80 1 0.47778 0.44633 0.19394 -0.18775 -0.18076 D84 D92 D59 D2 D11 1 0.18011 0.17242 -0.16962 -0.15485 0.14501 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00378 -0.00238 0.00171 -0.06137 2 R2 0.05699 -0.11306 0.00325 -0.00900 3 R3 -0.04047 0.04924 -0.00062 0.00444 4 R4 0.00694 -0.00803 0.00061 0.01214 5 R5 0.02913 -0.03950 -0.00004 0.01354 6 R6 -0.30598 0.47778 0.00015 0.01659 7 R7 -0.00311 -0.00210 0.00027 0.01792 8 R8 -0.00199 -0.00044 0.00036 0.02029 9 R9 0.00724 -0.02217 0.00014 0.02413 10 R10 -0.00296 -0.00663 0.00103 0.02850 11 R11 0.00375 -0.00541 -0.00096 0.03179 12 R12 0.01134 -0.03309 0.00150 0.03449 13 R13 0.00344 -0.02452 -0.00249 0.03529 14 R14 0.00392 -0.02499 -0.00255 0.03681 15 R15 0.26115 0.06621 -0.00138 0.03950 16 R16 0.00673 -0.00650 0.00129 0.04239 17 R17 0.00928 -0.02956 -0.00073 0.04674 18 R18 0.00176 -0.01507 0.00124 0.05156 19 R19 0.05175 -0.11301 0.00031 0.05176 20 R20 -0.27214 0.44633 0.00223 0.05925 21 R21 -0.00371 -0.00285 -0.00129 0.06322 22 R22 0.01386 -0.01378 -0.00010 0.06375 23 R23 0.06400 -0.14244 0.00022 0.07123 24 R24 0.00424 -0.00971 -0.00038 0.07589 25 R25 0.00846 -0.02738 -0.00068 0.07672 26 R26 0.00165 -0.01389 -0.00139 0.08546 27 A1 -0.00625 0.00305 -0.00109 0.08695 28 A2 0.02846 -0.03314 0.00083 0.09096 29 A3 -0.01827 0.02657 -0.00155 0.09621 30 A4 -0.01550 0.00727 0.00066 0.10349 31 A5 -0.04588 0.01833 -0.00183 0.10955 32 A6 0.07815 -0.06117 -0.00127 0.11450 33 A7 0.00478 0.01233 -0.00082 0.12905 34 A8 0.02191 0.00248 -0.00072 0.14425 35 A9 0.06940 -0.05429 -0.00004 0.15633 36 A10 0.00581 -0.01406 -0.00030 0.15824 37 A11 -0.00433 0.00636 -0.00153 0.18679 38 A12 -0.01351 0.01093 0.00239 0.20520 39 A13 0.00643 -0.01393 -0.00090 0.24943 40 A14 -0.00222 0.00473 -0.00039 0.24967 41 A15 0.00913 0.00411 -0.00615 0.25383 42 A16 0.00116 -0.00340 -0.00458 0.27453 43 A17 0.02461 -0.01819 0.00078 0.29961 44 A18 -0.02925 0.02835 -0.00031 0.30590 45 A19 -0.00353 0.00010 0.00160 0.31288 46 A20 0.01404 -0.00979 -0.00342 0.31325 47 A21 -0.00620 0.00184 -0.00048 0.31430 48 A22 0.01173 -0.02913 -0.00354 0.31465 49 A23 -0.06466 0.03941 -0.00295 0.32156 50 A24 0.00279 -0.00026 -0.00031 0.32684 51 A25 0.00107 -0.00225 -0.00235 0.32702 52 A26 -0.00369 0.00352 -0.00199 0.32982 53 A27 -0.00284 0.00767 0.00749 0.33813 54 A28 -0.05234 0.01972 0.00003 0.34051 55 A29 0.07639 -0.03569 0.00129 0.34078 56 A30 -0.01913 0.01750 0.00715 0.34954 57 A31 0.03340 -0.00903 -0.00249 0.36516 58 A32 0.06659 -0.06114 -0.00414 0.41927 59 A33 -0.02027 0.02280 0.00192 0.42204 60 A34 0.03054 -0.02974 -0.05842 0.44998 61 A35 -0.00641 0.00555 -0.00487 0.50457 62 A36 0.08497 -0.06938 0.00014 0.96209 63 A37 0.10476 -0.10027 0.02671 0.97951 64 A38 0.00047 -0.00929 0.000001000.00000 65 A39 -0.02736 0.02524 0.000001000.00000 66 A40 -0.00845 0.01528 0.000001000.00000 67 A41 -0.05496 0.04514 0.000001000.00000 68 A42 0.00873 -0.01114 0.000001000.00000 69 A43 0.10276 -0.09646 0.000001000.00000 70 A44 0.07731 -0.04923 0.000001000.00000 71 A45 -0.07188 0.05351 0.000001000.00000 72 A46 -0.00790 0.01153 0.000001000.00000 73 A47 -0.01779 0.01743 0.000001000.00000 74 A48 -0.08556 0.06258 0.000001000.00000 75 A49 0.00316 0.00035 0.000001000.00000 76 A50 0.00062 -0.00285 0.000001000.00000 77 A51 -0.00302 0.00148 0.000001000.00000 78 D1 -0.00078 -0.02260 0.000001000.00000 79 D2 0.19206 -0.15485 0.000001000.00000 80 D3 0.06889 -0.05528 0.000001000.00000 81 D4 -0.02732 0.00193 0.000001000.00000 82 D5 0.16552 -0.13032 0.000001000.00000 83 D6 0.04235 -0.03074 0.000001000.00000 84 D7 -0.02938 0.01258 0.000001000.00000 85 D8 -0.00647 0.00477 0.000001000.00000 86 D9 -0.00678 -0.00786 0.000001000.00000 87 D10 0.01613 -0.01567 0.000001000.00000 88 D11 -0.15242 0.14501 0.000001000.00000 89 D12 -0.14384 0.12396 0.000001000.00000 90 D13 -0.14477 0.14173 0.000001000.00000 91 D14 0.03757 0.01800 0.000001000.00000 92 D15 0.04615 -0.00305 0.000001000.00000 93 D16 0.04522 0.01472 0.000001000.00000 94 D17 -0.02240 0.04116 0.000001000.00000 95 D18 -0.01382 0.02012 0.000001000.00000 96 D19 -0.01475 0.03788 0.000001000.00000 97 D20 -0.04715 0.01791 0.000001000.00000 98 D21 -0.04559 0.01646 0.000001000.00000 99 D22 -0.02397 0.00539 0.000001000.00000 100 D23 -0.03894 0.01095 0.000001000.00000 101 D24 -0.03737 0.00951 0.000001000.00000 102 D25 -0.01576 -0.00156 0.000001000.00000 103 D26 -0.01952 0.01407 0.000001000.00000 104 D27 -0.01796 0.01262 0.000001000.00000 105 D28 0.00366 0.00155 0.000001000.00000 106 D29 -0.01303 -0.02661 0.000001000.00000 107 D30 -0.00217 -0.03922 0.000001000.00000 108 D31 -0.01300 -0.02991 0.000001000.00000 109 D32 -0.00973 -0.01939 0.000001000.00000 110 D33 0.00114 -0.03201 0.000001000.00000 111 D34 -0.00970 -0.02270 0.000001000.00000 112 D35 -0.02140 -0.00764 0.000001000.00000 113 D36 -0.01053 -0.02025 0.000001000.00000 114 D37 -0.02137 -0.01094 0.000001000.00000 115 D38 -0.02704 -0.00525 0.000001000.00000 116 D39 -0.01408 -0.01938 0.000001000.00000 117 D40 -0.00263 -0.02998 0.000001000.00000 118 D41 -0.02198 0.01149 0.000001000.00000 119 D42 0.16468 -0.10279 0.000001000.00000 120 D43 0.05702 -0.01643 0.000001000.00000 121 D44 -0.01524 0.00524 0.000001000.00000 122 D45 0.17142 -0.10904 0.000001000.00000 123 D46 0.06377 -0.02268 0.000001000.00000 124 D47 -0.01570 0.00965 0.000001000.00000 125 D48 0.17096 -0.10462 0.000001000.00000 126 D49 0.06331 -0.01827 0.000001000.00000 127 D50 -0.00811 0.01610 0.000001000.00000 128 D51 -0.01025 0.00161 0.000001000.00000 129 D52 0.01342 -0.02411 0.000001000.00000 130 D53 0.00091 -0.00720 0.000001000.00000 131 D54 0.12701 -0.07846 0.000001000.00000 132 D55 0.02961 -0.03224 0.000001000.00000 133 D56 0.19948 -0.18775 0.000001000.00000 134 D57 -0.00158 0.00039 0.000001000.00000 135 D58 0.03265 -0.01411 0.000001000.00000 136 D59 0.20252 -0.16962 0.000001000.00000 137 D60 0.00147 0.01852 0.000001000.00000 138 D61 -0.15832 0.12385 0.000001000.00000 139 D62 -0.18544 0.13555 0.000001000.00000 140 D63 0.03178 0.00766 0.000001000.00000 141 D64 0.00467 0.01936 0.000001000.00000 142 D65 -0.04508 0.05246 0.000001000.00000 143 D66 -0.07219 0.06415 0.000001000.00000 144 D67 -0.01732 -0.00556 0.000001000.00000 145 D68 0.01263 -0.01749 0.000001000.00000 146 D69 0.00883 -0.01659 0.000001000.00000 147 D70 0.00142 -0.00644 0.000001000.00000 148 D71 0.03137 -0.01838 0.000001000.00000 149 D72 0.02757 -0.01747 0.000001000.00000 150 D73 0.00374 -0.00361 0.000001000.00000 151 D74 0.03368 -0.01555 0.000001000.00000 152 D75 0.02989 -0.01464 0.000001000.00000 153 D76 0.00576 0.00472 0.000001000.00000 154 D77 0.11229 -0.10557 0.000001000.00000 155 D78 -0.08167 0.05977 0.000001000.00000 156 D79 0.09747 -0.07047 0.000001000.00000 157 D80 0.20400 -0.18076 0.000001000.00000 158 D81 0.01004 -0.01541 0.000001000.00000 159 D82 -0.10907 0.12505 0.000001000.00000 160 D83 -0.00254 0.01476 0.000001000.00000 161 D84 -0.19650 0.18011 0.000001000.00000 162 D85 -0.13493 0.08449 0.000001000.00000 163 D86 0.08427 -0.10243 0.000001000.00000 164 D87 -0.05183 0.05391 0.000001000.00000 165 D88 -0.03584 0.03238 0.000001000.00000 166 D89 -0.01543 0.02641 0.000001000.00000 167 D90 0.00057 0.00488 0.000001000.00000 168 D91 -0.21617 0.19394 0.000001000.00000 169 D92 -0.20018 0.17242 0.000001000.00000 RFO step: Lambda0=4.739810241D-05 Lambda=-1.25783749D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06790131 RMS(Int)= 0.00293803 Iteration 2 RMS(Cart)= 0.00345867 RMS(Int)= 0.00091245 Iteration 3 RMS(Cart)= 0.00000877 RMS(Int)= 0.00091242 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08747 -0.00429 0.00000 -0.01311 -0.01311 2.07436 R2 2.66095 -0.02179 0.00000 -0.05948 -0.05866 2.60229 R3 2.68088 -0.01854 0.00000 -0.05809 -0.05710 2.62378 R4 2.08702 -0.00253 0.00000 -0.00905 -0.00905 2.07797 R5 2.83571 -0.01035 0.00000 -0.03313 -0.03293 2.80278 R6 4.16371 -0.00198 0.00000 -0.03211 -0.03179 4.13193 R7 2.12885 -0.00183 0.00000 -0.00642 -0.00642 2.12243 R8 2.12439 -0.00113 0.00000 -0.00602 -0.00602 2.11837 R9 2.89906 -0.01190 0.00000 -0.03910 -0.03914 2.85991 R10 2.13256 -0.00239 0.00000 -0.00807 -0.00807 2.12449 R11 2.11751 0.00008 0.00000 -0.00531 -0.00454 2.11297 R12 2.83561 -0.01062 0.00000 -0.03970 -0.04080 2.79480 R13 2.64308 0.01614 0.00000 0.04558 0.04576 2.68884 R14 2.63847 0.01638 0.00000 0.04610 0.04634 2.68481 R15 4.61747 0.00048 0.00000 0.14071 0.14137 4.75885 R16 2.08883 -0.00357 0.00000 -0.01305 -0.01305 2.07578 R17 2.78446 0.01686 0.00000 0.05450 0.05437 2.83883 R18 2.29609 0.01734 0.00000 0.02128 0.02128 2.31737 R19 2.67633 -0.02701 0.00000 -0.07093 -0.07080 2.60553 R20 4.07909 -0.00140 0.00000 -0.01306 -0.01428 4.06481 R21 2.08694 -0.00485 0.00000 -0.01548 -0.01548 2.07147 R22 2.05841 0.00273 0.00000 0.00878 0.00878 2.06719 R23 2.63315 0.01508 0.00000 0.05243 0.05127 2.68442 R24 2.06177 0.00162 0.00000 0.00642 0.00588 2.06765 R25 2.79148 0.01609 0.00000 0.04934 0.04931 2.84078 R26 2.29703 0.01651 0.00000 0.02089 0.02089 2.31792 A1 2.10459 -0.00177 0.00000 -0.00535 -0.00531 2.09929 A2 2.10097 -0.00178 0.00000 -0.00219 -0.00202 2.09894 A3 2.06197 0.00393 0.00000 0.00973 0.00942 2.07139 A4 2.08665 0.00283 0.00000 0.01164 0.01170 2.09835 A5 2.12103 -0.00334 0.00000 -0.00904 -0.00951 2.11152 A6 1.68959 -0.00124 0.00000 -0.01517 -0.01499 1.67461 A7 2.02728 0.00026 0.00000 -0.00019 0.00031 2.02759 A8 1.71797 -0.00301 0.00000 -0.01230 -0.01196 1.70601 A9 1.59459 0.00485 0.00000 0.01991 0.01913 1.61371 A10 1.89651 0.00077 0.00000 0.00211 0.00307 1.89958 A11 1.91852 0.00031 0.00000 0.00080 0.00108 1.91960 A12 1.97185 -0.00148 0.00000 -0.00904 -0.01118 1.96067 A13 1.84295 0.00036 0.00000 0.00672 0.00640 1.84934 A14 1.91412 -0.00172 0.00000 -0.00690 -0.00628 1.90784 A15 1.91536 0.00186 0.00000 0.00727 0.00792 1.92328 A16 1.90760 -0.00230 0.00000 -0.01579 -0.01571 1.89190 A17 1.92594 0.00104 0.00000 0.01646 0.01816 1.94409 A18 1.96518 0.00079 0.00000 -0.00972 -0.01178 1.95339 A19 1.86881 0.00036 0.00000 0.00445 0.00456 1.87338 A20 1.86839 -0.00014 0.00000 -0.01017 -0.00952 1.85887 A21 1.92447 0.00015 0.00000 0.01420 0.01330 1.93777 A22 1.86976 0.00460 0.00000 0.02827 0.02767 1.89743 A23 1.60705 0.00091 0.00000 -0.07723 -0.07963 1.52742 A24 1.91130 -0.00408 0.00000 -0.01855 -0.01927 1.89202 A25 2.01629 0.00415 0.00000 0.01830 0.01867 2.03496 A26 2.35353 0.00008 0.00000 0.00095 0.00125 2.35479 A27 2.04077 0.00018 0.00000 0.01772 0.01752 2.05828 A28 2.05769 -0.00252 0.00000 -0.03142 -0.03115 2.02654 A29 1.70061 0.00309 0.00000 0.02296 0.02085 1.72146 A30 2.10422 0.00215 0.00000 0.01197 0.01226 2.11647 A31 1.67876 -0.00213 0.00000 -0.02313 -0.02211 1.65665 A32 1.70869 -0.00040 0.00000 0.00519 0.00585 1.71454 A33 2.04465 0.00405 0.00000 0.01021 0.00926 2.05392 A34 2.10532 -0.00159 0.00000 -0.00248 -0.00210 2.10322 A35 2.11884 -0.00214 0.00000 -0.00616 -0.00565 2.11319 A36 1.74460 0.00273 0.00000 0.07904 0.08072 1.82532 A37 1.54529 0.00143 0.00000 -0.00508 -0.00375 1.54154 A38 1.85356 -0.00535 0.00000 -0.03428 -0.03686 1.81670 A39 2.10764 -0.00238 0.00000 -0.02454 -0.02528 2.08236 A40 1.86678 0.00174 0.00000 0.00375 0.00428 1.87106 A41 2.21103 0.00110 0.00000 0.00440 0.00402 2.21505 A42 1.90697 -0.00396 0.00000 -0.00071 -0.00177 1.90520 A43 1.57686 0.00083 0.00000 0.01571 0.01554 1.59240 A44 1.69575 0.00058 0.00000 -0.05313 -0.05178 1.64397 A45 2.19806 0.00056 0.00000 -0.01660 -0.01726 2.18080 A46 1.86127 0.00161 0.00000 0.01138 0.01048 1.87174 A47 2.10516 -0.00097 0.00000 0.02315 0.02443 2.12959 A48 1.84582 -0.00200 0.00000 0.02432 0.01820 1.86402 A49 1.91174 -0.00364 0.00000 -0.01915 -0.01982 1.89192 A50 2.02258 0.00333 0.00000 0.01557 0.01579 2.03837 A51 2.34735 0.00042 0.00000 0.00453 0.00481 2.35216 D1 0.03601 0.00024 0.00000 0.00861 0.00848 0.04448 D2 -2.76434 0.00104 0.00000 0.00031 -0.00034 -2.76468 D3 1.84656 -0.00333 0.00000 -0.01215 -0.01196 1.83460 D4 -2.91709 -0.00178 0.00000 -0.00425 -0.00425 -2.92134 D5 0.56575 -0.00098 0.00000 -0.01255 -0.01308 0.55268 D6 -1.10654 -0.00535 0.00000 -0.02501 -0.02469 -1.13123 D7 -3.02232 -0.00187 0.00000 -0.03000 -0.03029 -3.05261 D8 -0.05954 -0.00014 0.00000 -0.02100 -0.02128 -0.08082 D9 -0.06881 0.00015 0.00000 -0.01752 -0.01793 -0.08675 D10 2.89397 0.00188 0.00000 -0.00852 -0.00892 2.88505 D11 1.78819 -0.00080 0.00000 0.07070 0.07089 1.85908 D12 -2.48613 0.00023 0.00000 0.08034 0.08087 -2.40526 D13 -0.34019 0.00183 0.00000 0.08397 0.08402 -0.25617 D14 -1.02311 -0.00053 0.00000 0.06039 0.06019 -0.96292 D15 0.98576 0.00050 0.00000 0.07003 0.07017 1.05593 D16 3.13170 0.00209 0.00000 0.07365 0.07332 -3.07817 D17 -2.76991 0.00037 0.00000 0.06417 0.06390 -2.70601 D18 -0.76104 0.00140 0.00000 0.07381 0.07388 -0.68717 D19 1.38489 0.00299 0.00000 0.07743 0.07703 1.46192 D20 -0.84507 -0.00382 0.00000 0.05018 0.05050 -0.79457 D21 -2.95681 -0.00187 0.00000 0.07015 0.06964 -2.88717 D22 1.09335 -0.00250 0.00000 0.07391 0.07309 1.16644 D23 1.27247 -0.00189 0.00000 0.05568 0.05646 1.32893 D24 -0.83927 0.00006 0.00000 0.07565 0.07560 -0.76367 D25 -3.07230 -0.00057 0.00000 0.07942 0.07905 -2.99325 D26 -2.97398 -0.00107 0.00000 0.05779 0.05884 -2.91514 D27 1.19747 0.00088 0.00000 0.07775 0.07798 1.27545 D28 -1.03556 0.00025 0.00000 0.08152 0.08143 -0.95413 D29 1.76221 -0.00026 0.00000 -0.14200 -0.14153 1.62068 D30 -2.47031 -0.00059 0.00000 -0.13638 -0.13490 -2.60521 D31 -0.31180 0.00096 0.00000 -0.11261 -0.11248 -0.42428 D32 -0.35625 0.00098 0.00000 -0.13365 -0.13358 -0.48983 D33 1.69442 0.00065 0.00000 -0.12803 -0.12695 1.56747 D34 -2.43025 0.00220 0.00000 -0.10426 -0.10453 -2.53479 D35 -2.37329 0.00047 0.00000 -0.14195 -0.14220 -2.51549 D36 -0.32262 0.00014 0.00000 -0.13633 -0.13557 -0.45819 D37 1.83589 0.00169 0.00000 -0.11257 -0.11315 1.72274 D38 1.43715 0.00271 0.00000 -0.07874 -0.07903 1.35812 D39 -2.77157 0.00073 0.00000 -0.08595 -0.08506 -2.85664 D40 -0.74475 0.00085 0.00000 -0.08808 -0.08677 -0.83152 D41 -2.75482 -0.00254 0.00000 0.08540 0.08571 -2.66911 D42 0.80403 -0.00259 0.00000 0.08656 0.08609 0.89011 D43 -0.99470 -0.00326 0.00000 0.07544 0.07601 -0.91869 D44 1.43159 -0.00007 0.00000 0.11741 0.11778 1.54937 D45 -1.29275 -0.00013 0.00000 0.11858 0.11815 -1.17460 D46 -3.09148 -0.00079 0.00000 0.10746 0.10808 -2.98340 D47 -0.59550 -0.00050 0.00000 0.11041 0.11082 -0.48468 D48 2.96335 -0.00055 0.00000 0.11158 0.11119 3.07454 D49 1.16462 -0.00122 0.00000 0.10046 0.10111 1.26573 D50 0.01895 -0.00122 0.00000 -0.03658 -0.03733 -0.01837 D51 -3.06402 -0.00326 0.00000 -0.04650 -0.04745 -3.11147 D52 -0.06420 0.00238 0.00000 0.06230 0.06287 -0.00133 D53 3.12797 0.00062 0.00000 0.04649 0.04747 -3.10774 D54 -0.11014 0.00063 0.00000 0.15521 0.15358 0.04344 D55 1.96354 -0.00457 0.00000 -0.00895 -0.00982 1.95372 D56 -2.67441 -0.00173 0.00000 0.02783 0.02737 -2.64704 D57 0.03550 -0.00034 0.00000 -0.00369 -0.00361 0.03189 D58 -1.25269 -0.00182 0.00000 0.00428 0.00356 -1.24913 D59 0.39254 0.00102 0.00000 0.04105 0.04076 0.43330 D60 3.10245 0.00241 0.00000 0.00954 0.00978 3.11223 D61 -0.62236 0.00100 0.00000 -0.02018 -0.01936 -0.64172 D62 2.69952 -0.00082 0.00000 -0.02967 -0.02883 2.67069 D63 2.95225 0.00149 0.00000 -0.01986 -0.01978 2.93246 D64 -0.00906 -0.00033 0.00000 -0.02935 -0.02925 -0.03831 D65 1.17163 0.00370 0.00000 0.00122 -0.00035 1.17127 D66 -1.78968 0.00189 0.00000 -0.00827 -0.00982 -1.79950 D67 1.17015 0.00035 0.00000 0.06216 0.06277 1.23291 D68 -1.07432 0.00050 0.00000 0.07348 0.07517 -0.99915 D69 3.09815 0.00130 0.00000 0.05209 0.05260 -3.13243 D70 -3.04895 0.00069 0.00000 0.08002 0.07995 -2.96900 D71 0.98977 0.00084 0.00000 0.09134 0.09236 1.08212 D72 -1.12094 0.00164 0.00000 0.06994 0.06978 -1.05116 D73 -0.91790 0.00233 0.00000 0.08813 0.08871 -0.82919 D74 3.12082 0.00248 0.00000 0.09945 0.10111 -3.06125 D75 1.01011 0.00328 0.00000 0.07805 0.07854 1.08865 D76 -0.10773 -0.00023 0.00000 -0.09173 -0.09107 -0.19880 D77 1.72738 -0.00215 0.00000 -0.08030 -0.08121 1.64617 D78 -1.92321 -0.00002 0.00000 -0.03632 -0.03641 -1.95962 D79 1.74360 0.00135 0.00000 -0.01582 -0.01461 1.72899 D80 -2.70448 -0.00056 0.00000 -0.00439 -0.00475 -2.70923 D81 -0.07188 0.00157 0.00000 0.03959 0.04005 -0.03183 D82 -1.86288 0.00174 0.00000 -0.05910 -0.05810 -1.92098 D83 -0.02778 -0.00017 0.00000 -0.04767 -0.04824 -0.07602 D84 2.60482 0.00196 0.00000 -0.00369 -0.00344 2.60139 D85 -1.44288 0.00142 0.00000 -0.10072 -0.09931 -1.54219 D86 2.27213 -0.00173 0.00000 -0.14496 -0.14418 2.12795 D87 -1.87860 0.00093 0.00000 -0.04778 -0.04682 -1.92542 D88 1.19919 0.00323 0.00000 -0.02762 -0.02725 1.17193 D89 0.08692 -0.00270 0.00000 -0.06556 -0.06541 0.02151 D90 -3.11848 -0.00040 0.00000 -0.04540 -0.04584 3.11886 D91 2.75227 -0.00023 0.00000 -0.03819 -0.03674 2.71552 D92 -0.45313 0.00207 0.00000 -0.01803 -0.01718 -0.47031 Item Value Threshold Converged? Maximum Force 0.027008 0.000450 NO RMS Force 0.005136 0.000300 NO Maximum Displacement 0.272147 0.001800 NO RMS Displacement 0.068099 0.001200 NO Predicted change in Energy=-9.975866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137981 -0.659684 0.383434 2 1 0 -2.029303 -1.247209 0.638999 3 6 0 0.005085 -1.288340 -0.057609 4 1 0 0.018561 -2.379080 -0.196384 5 6 0 1.327981 -0.625138 0.041882 6 1 0 1.916036 -1.110794 0.866365 7 1 0 1.914519 -0.797335 -0.897772 8 6 0 1.208546 0.857898 0.318862 9 1 0 1.252114 1.015762 1.431100 10 8 0 -2.323889 0.241208 -2.690461 11 1 0 2.059094 1.426711 -0.131967 12 1 0 -0.136977 2.462959 -0.408551 13 6 0 -1.667643 -1.001595 -2.468302 14 6 0 -0.091139 1.400877 -0.131999 15 6 0 -1.213209 0.724010 0.296797 16 1 0 -2.175602 1.236970 0.407556 17 6 0 -0.223644 -0.726737 -2.158361 18 1 0 0.530283 -1.478934 -2.408230 19 6 0 -0.054755 0.683720 -2.159603 20 1 0 0.889821 1.201732 -2.350950 21 6 0 -1.383097 1.291257 -2.514917 22 8 0 -1.804106 2.436862 -2.636841 23 8 0 -2.344208 -2.013708 -2.615603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097704 0.000000 3 C 1.377072 2.150741 0.000000 4 H 2.151767 2.484501 1.099615 0.000000 5 C 2.489743 3.466248 1.483168 2.201740 0.000000 6 H 3.124699 3.954239 2.130021 2.517617 1.123140 7 H 3.313336 4.256500 2.143105 2.566811 1.120994 8 C 2.795249 3.875259 2.489254 3.487057 1.513400 9 H 3.101174 4.064008 3.013341 3.961730 2.151334 10 O 3.415671 3.658889 3.833476 4.309687 4.642456 11 H 3.852268 4.945627 3.405287 4.318792 2.185140 12 H 3.373447 4.294602 3.770355 4.849180 3.447511 13 C 2.920590 3.137905 2.948166 3.146802 3.926386 14 C 2.368007 3.370946 2.691965 3.782096 2.479692 15 C 1.388443 2.160744 2.378948 3.374856 2.888396 16 H 2.162067 2.499223 3.368822 4.272577 3.984502 17 C 2.702079 3.369944 2.186521 2.576481 2.694240 18 H 3.353754 3.986325 2.416108 2.442209 2.714468 19 C 3.073296 3.931857 2.882876 3.638729 2.910602 20 H 3.879910 4.843386 3.498946 4.268894 3.042217 21 C 3.502384 4.099827 3.823575 4.561975 4.190433 22 O 4.376572 4.935000 4.878805 5.698355 5.134333 23 O 3.504652 3.358440 3.548051 3.401293 4.740814 6 7 8 9 10 6 H 0.000000 7 H 1.791769 0.000000 8 C 2.162417 2.172186 0.000000 9 H 2.298251 3.024855 1.124230 0.000000 10 O 5.697007 4.717670 4.681285 5.511352 0.000000 11 H 2.730579 2.356638 1.118135 1.806453 5.211702 12 H 4.314161 3.882974 2.217157 2.721814 3.863401 13 C 4.896396 3.916654 4.415707 5.272576 1.422875 14 C 3.366597 3.072655 1.478947 2.096646 3.588276 15 C 3.671933 3.677523 2.425554 2.729393 3.223417 16 H 4.739621 4.750934 3.406468 3.584106 3.257489 17 C 3.724876 2.483105 3.270913 4.254222 2.372989 18 H 3.574746 2.159206 3.654840 4.635192 3.344375 19 C 4.032466 2.768354 2.787303 3.835533 2.372044 20 H 4.092922 2.675444 2.710665 3.803912 3.371320 21 C 5.299736 4.225121 3.864547 4.753030 1.420742 22 O 6.220754 5.226143 4.506150 5.282817 2.256977 23 O 5.575754 4.750502 5.429482 6.203792 2.256250 11 12 13 14 15 11 H 0.000000 12 H 2.443979 0.000000 13 C 5.024311 4.311456 0.000000 14 C 2.150388 1.098454 3.703451 0.000000 15 C 3.374255 2.163270 3.290896 1.378788 0.000000 16 H 4.273141 2.514970 3.679641 2.159392 1.096173 17 C 3.735573 3.639163 1.502247 2.941163 3.018561 18 H 3.995173 4.470175 2.249965 3.722996 3.899987 19 C 3.021870 2.497726 2.353081 2.151003 2.716163 20 H 2.518273 2.533361 3.377728 2.434272 3.414896 21 C 4.188732 2.713388 2.310911 2.712834 2.873390 22 O 4.713716 2.783034 3.445289 3.206518 3.448080 23 O 6.115063 5.457425 1.226299 4.785812 4.154074 16 17 18 19 20 16 H 0.000000 17 C 3.774946 0.000000 18 H 4.756742 1.093910 0.000000 19 C 3.375557 1.420533 2.254142 0.000000 20 H 4.124004 2.235148 2.705276 1.094154 0.000000 21 C 3.028508 2.354520 3.368436 1.503277 2.280582 22 O 3.293342 3.568637 4.564548 2.522201 2.977335 23 O 4.442389 2.522332 2.931158 3.567303 4.568155 21 22 23 21 C 0.000000 22 O 1.226591 0.000000 23 O 3.443351 4.483273 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918762 0.861147 1.355292 2 1 0 -0.507921 1.510497 2.139198 3 6 0 -1.367704 1.401320 0.170813 4 1 0 -1.278882 2.481692 -0.013740 5 6 0 -2.331527 0.668400 -0.685728 6 1 0 -3.338732 1.157757 -0.599065 7 1 0 -2.035059 0.761909 -1.762757 8 6 0 -2.449165 -0.790540 -0.300972 9 1 0 -3.298412 -0.897927 0.427821 10 8 0 2.153117 -0.114102 0.224249 11 1 0 -2.688512 -1.428104 -1.187793 12 1 0 -0.997604 -2.347934 0.318121 13 6 0 1.541109 1.097909 -0.201250 14 6 0 -1.236892 -1.278383 0.391621 15 6 0 -0.798417 -0.518454 1.455249 16 1 0 -0.228281 -0.969272 2.275800 17 6 0 0.338695 0.755213 -1.034020 18 1 0 0.010945 1.450049 -1.812752 19 6 0 0.231343 -0.661115 -1.054090 20 1 0 -0.263109 -1.241181 -1.839083 21 6 0 1.392743 -1.207172 -0.271266 22 8 0 1.771597 -2.331079 0.041506 23 8 0 2.102414 2.139251 0.121789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2552359 0.8611511 0.6510359 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8391649487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.003483 0.001283 0.016341 Ang= 1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.452672976288E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014393745 -0.008467007 0.005486936 2 1 -0.003163138 -0.001365169 0.000345990 3 6 0.008060971 -0.012541353 -0.006076443 4 1 0.000197338 -0.002472965 0.000241712 5 6 0.009185880 -0.003179120 0.000508006 6 1 0.000131434 -0.000518598 0.001950480 7 1 0.002544778 -0.000316986 -0.001003559 8 6 0.010771635 0.002385580 0.000226411 9 1 0.002544141 0.001682116 0.002463959 10 8 0.010538825 -0.001679438 0.003373325 11 1 0.001849070 -0.000963563 -0.001534456 12 1 -0.000112740 0.003455141 0.000987722 13 6 0.001567115 0.007266849 -0.005274951 14 6 0.005843724 0.015095440 -0.004618349 15 6 -0.017722548 0.005554913 0.003111836 16 1 -0.003753775 0.001445327 0.000684648 17 6 -0.010824350 0.013937018 -0.002764979 18 1 -0.000458666 0.001386419 0.001351354 19 6 -0.013021410 -0.012696842 -0.007025139 20 1 -0.002432569 0.000474738 0.001079571 21 6 -0.000544756 -0.007658298 0.003577464 22 8 0.004945429 -0.016282025 -0.000518189 23 8 0.008247358 0.015457823 0.003426649 ------------------------------------------------------------------- Cartesian Forces: Max 0.017722548 RMS 0.006706323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020974372 RMS 0.004687287 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06075 -0.00803 0.00480 0.01246 0.01367 Eigenvalues --- 0.01672 0.01789 0.02033 0.02397 0.02883 Eigenvalues --- 0.03202 0.03421 0.03530 0.03689 0.03983 Eigenvalues --- 0.04295 0.04698 0.05136 0.05249 0.05889 Eigenvalues --- 0.06172 0.06415 0.07104 0.07477 0.07708 Eigenvalues --- 0.08450 0.08598 0.09021 0.09623 0.10240 Eigenvalues --- 0.10967 0.11381 0.13049 0.14425 0.15680 Eigenvalues --- 0.15856 0.18648 0.20357 0.24958 0.24981 Eigenvalues --- 0.25313 0.27371 0.29978 0.30677 0.31287 Eigenvalues --- 0.31337 0.31431 0.31507 0.32251 0.32685 Eigenvalues --- 0.32709 0.32988 0.33853 0.34050 0.34073 Eigenvalues --- 0.34935 0.36431 0.41919 0.42292 0.49544 Eigenvalues --- 0.50445 0.96209 0.988771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D91 D56 D84 1 0.47680 0.44542 0.19462 -0.18364 0.18146 D80 D92 D59 D2 D11 1 -0.17864 0.17324 -0.16537 -0.15638 0.14843 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00229 -0.00271 0.00212 -0.06075 2 R2 0.06592 -0.11417 0.00124 -0.00803 3 R3 -0.03447 0.04800 -0.00164 0.00480 4 R4 0.00832 -0.00828 0.00212 0.01246 5 R5 0.03822 -0.04227 0.00124 0.01367 6 R6 -0.31036 0.47680 0.00187 0.01672 7 R7 -0.00240 -0.00226 -0.00007 0.01789 8 R8 -0.00130 -0.00064 0.00079 0.02033 9 R9 0.01330 -0.02363 0.00043 0.02397 10 R10 -0.00209 -0.00682 0.00113 0.02883 11 R11 0.00697 -0.00596 -0.00125 0.03202 12 R12 0.01308 -0.03322 0.00051 0.03421 13 R13 -0.00121 -0.02368 -0.00025 0.03530 14 R14 -0.00156 -0.02341 -0.00127 0.03689 15 R15 0.23296 0.07388 -0.00045 0.03983 16 R16 0.00861 -0.00686 0.00163 0.04295 17 R17 0.00343 -0.02901 0.00058 0.04698 18 R18 -0.00092 -0.01458 -0.00082 0.05136 19 R19 0.06131 -0.11473 0.00048 0.05249 20 R20 -0.28075 0.44542 -0.00178 0.05889 21 R21 -0.00191 -0.00325 -0.00172 0.06172 22 R22 0.01325 -0.01358 0.00131 0.06415 23 R23 0.05732 -0.14016 -0.00029 0.07104 24 R24 0.00401 -0.00817 -0.00001 0.07477 25 R25 0.00159 -0.02563 0.00043 0.07708 26 R26 -0.00099 -0.01339 -0.00016 0.08450 27 A1 -0.00585 0.00263 -0.00188 0.08598 28 A2 0.02942 -0.03370 -0.00012 0.09021 29 A3 -0.01982 0.02788 -0.00186 0.09623 30 A4 -0.01626 0.00704 -0.00022 0.10240 31 A5 -0.04508 0.01664 0.00185 0.10967 32 A6 0.08152 -0.06181 0.00015 0.11381 33 A7 0.00435 0.01378 0.00046 0.13049 34 A8 0.02417 0.00350 -0.00066 0.14425 35 A9 0.06990 -0.05674 -0.00009 0.15680 36 A10 0.00541 -0.01283 0.00082 0.15856 37 A11 -0.00602 0.00711 -0.00040 0.18648 38 A12 -0.01016 0.00743 0.00012 0.20357 39 A13 0.00633 -0.01380 -0.00065 0.24958 40 A14 -0.00295 0.00636 -0.00108 0.24981 41 A15 0.00835 0.00425 0.00790 0.25313 42 A16 0.00276 -0.00335 0.00175 0.27371 43 A17 0.02519 -0.02051 -0.00140 0.29978 44 A18 -0.03037 0.02940 0.00081 0.30677 45 A19 -0.00447 0.00096 -0.00217 0.31287 46 A20 0.01644 -0.00960 0.00410 0.31337 47 A21 -0.00861 0.00227 0.00059 0.31431 48 A22 0.00855 -0.02748 0.00542 0.31507 49 A23 -0.05293 0.03455 0.00367 0.32251 50 A24 0.00563 -0.00167 0.00026 0.32685 51 A25 -0.00125 -0.00142 0.00178 0.32709 52 A26 -0.00422 0.00394 0.00153 0.32988 53 A27 -0.00557 0.00710 -0.00292 0.33853 54 A28 -0.05015 0.01995 0.00005 0.34050 55 A29 0.07345 -0.03401 -0.00093 0.34073 56 A30 -0.02087 0.01862 -0.00390 0.34935 57 A31 0.03841 -0.01009 0.00000 0.36431 58 A32 0.06894 -0.06325 0.00088 0.41919 59 A33 -0.02243 0.02315 0.00099 0.42292 60 A34 0.03173 -0.02996 -0.05039 0.49544 61 A35 -0.00549 0.00534 0.01046 0.50445 62 A36 0.07891 -0.06935 -0.00009 0.96209 63 A37 0.10572 -0.09872 -0.02915 0.98877 64 A38 0.00442 -0.00899 0.000001000.00000 65 A39 -0.03053 0.02869 0.000001000.00000 66 A40 -0.01127 0.01766 0.000001000.00000 67 A41 -0.05596 0.04501 0.000001000.00000 68 A42 0.01043 -0.01050 0.000001000.00000 69 A43 0.10240 -0.09664 0.000001000.00000 70 A44 0.08296 -0.05075 0.000001000.00000 71 A45 -0.07226 0.05193 0.000001000.00000 72 A46 -0.00620 0.00977 0.000001000.00000 73 A47 -0.01488 0.01515 0.000001000.00000 74 A48 -0.09998 0.07158 0.000001000.00000 75 A49 0.00343 0.00149 0.000001000.00000 76 A50 -0.00024 -0.00313 0.000001000.00000 77 A51 -0.00268 0.00093 0.000001000.00000 78 D1 -0.00296 -0.02174 0.000001000.00000 79 D2 0.19716 -0.15638 0.000001000.00000 80 D3 0.07230 -0.05427 0.000001000.00000 81 D4 -0.02999 0.00206 0.000001000.00000 82 D5 0.17013 -0.13258 0.000001000.00000 83 D6 0.04527 -0.03047 0.000001000.00000 84 D7 -0.02709 0.01272 0.000001000.00000 85 D8 -0.00281 0.00378 0.000001000.00000 86 D9 -0.00372 -0.00732 0.000001000.00000 87 D10 0.02056 -0.01626 0.000001000.00000 88 D11 -0.16651 0.14843 0.000001000.00000 89 D12 -0.15918 0.12853 0.000001000.00000 90 D13 -0.15993 0.14441 0.000001000.00000 91 D14 0.02916 0.02025 0.000001000.00000 92 D15 0.03649 0.00036 0.000001000.00000 93 D16 0.03574 0.01624 0.000001000.00000 94 D17 -0.03391 0.04328 0.000001000.00000 95 D18 -0.02658 0.02338 0.000001000.00000 96 D19 -0.02733 0.03926 0.000001000.00000 97 D20 -0.05240 0.01931 0.000001000.00000 98 D21 -0.05974 0.02547 0.000001000.00000 99 D22 -0.03324 0.00904 0.000001000.00000 100 D23 -0.04589 0.01343 0.000001000.00000 101 D24 -0.05324 0.01959 0.000001000.00000 102 D25 -0.02673 0.00316 0.000001000.00000 103 D26 -0.02648 0.01796 0.000001000.00000 104 D27 -0.03382 0.02412 0.000001000.00000 105 D28 -0.00732 0.00769 0.000001000.00000 106 D29 0.01170 -0.03298 0.000001000.00000 107 D30 0.02264 -0.04584 0.000001000.00000 108 D31 0.00748 -0.03621 0.000001000.00000 109 D32 0.01355 -0.02602 0.000001000.00000 110 D33 0.02448 -0.03888 0.000001000.00000 111 D34 0.00933 -0.02925 0.000001000.00000 112 D35 0.00285 -0.01545 0.000001000.00000 113 D36 0.01379 -0.02831 0.000001000.00000 114 D37 -0.00137 -0.01868 0.000001000.00000 115 D38 -0.01167 -0.00841 0.000001000.00000 116 D39 0.00324 -0.02353 0.000001000.00000 117 D40 0.01572 -0.03325 0.000001000.00000 118 D41 -0.03984 0.01725 0.000001000.00000 119 D42 0.14993 -0.09740 0.000001000.00000 120 D43 0.04489 -0.01193 0.000001000.00000 121 D44 -0.03652 0.01096 0.000001000.00000 122 D45 0.15324 -0.10369 0.000001000.00000 123 D46 0.04821 -0.01822 0.000001000.00000 124 D47 -0.03618 0.01417 0.000001000.00000 125 D48 0.15359 -0.10048 0.000001000.00000 126 D49 0.04855 -0.01501 0.000001000.00000 127 D50 -0.00352 0.01626 0.000001000.00000 128 D51 -0.00595 0.00158 0.000001000.00000 129 D52 0.00661 -0.02304 0.000001000.00000 130 D53 -0.00559 -0.00613 0.000001000.00000 131 D54 0.09673 -0.06377 0.000001000.00000 132 D55 0.03232 -0.03409 0.000001000.00000 133 D56 0.19530 -0.18364 0.000001000.00000 134 D57 -0.00176 -0.00147 0.000001000.00000 135 D58 0.03560 -0.01582 0.000001000.00000 136 D59 0.19858 -0.16537 0.000001000.00000 137 D60 0.00153 0.01680 0.000001000.00000 138 D61 -0.15595 0.12108 0.000001000.00000 139 D62 -0.18417 0.13367 0.000001000.00000 140 D63 0.03705 0.00525 0.000001000.00000 141 D64 0.00882 0.01785 0.000001000.00000 142 D65 -0.04806 0.05330 0.000001000.00000 143 D66 -0.07628 0.06589 0.000001000.00000 144 D67 -0.02602 -0.00052 0.000001000.00000 145 D68 0.00353 -0.01033 0.000001000.00000 146 D69 0.00227 -0.01223 0.000001000.00000 147 D70 -0.00973 -0.00171 0.000001000.00000 148 D71 0.01983 -0.01152 0.000001000.00000 149 D72 0.01856 -0.01341 0.000001000.00000 150 D73 -0.00906 0.00285 0.000001000.00000 151 D74 0.02050 -0.00696 0.000001000.00000 152 D75 0.01923 -0.00886 0.000001000.00000 153 D76 0.01505 0.00504 0.000001000.00000 154 D77 0.12071 -0.10428 0.000001000.00000 155 D78 -0.07978 0.06215 0.000001000.00000 156 D79 0.10057 -0.06931 0.000001000.00000 157 D80 0.20623 -0.17864 0.000001000.00000 158 D81 0.00575 -0.01220 0.000001000.00000 159 D82 -0.10571 0.12435 0.000001000.00000 160 D83 -0.00005 0.01502 0.000001000.00000 161 D84 -0.20054 0.18146 0.000001000.00000 162 D85 -0.11775 0.07887 0.000001000.00000 163 D86 0.11177 -0.11149 0.000001000.00000 164 D87 -0.04774 0.04979 0.000001000.00000 165 D88 -0.03228 0.02841 0.000001000.00000 166 D89 -0.00778 0.02216 0.000001000.00000 167 D90 0.00767 0.00078 0.000001000.00000 168 D91 -0.21979 0.19462 0.000001000.00000 169 D92 -0.20434 0.17324 0.000001000.00000 RFO step: Lambda0=7.385207943D-05 Lambda=-9.11759443D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07183262 RMS(Int)= 0.00297855 Iteration 2 RMS(Cart)= 0.00373800 RMS(Int)= 0.00092150 Iteration 3 RMS(Cart)= 0.00000807 RMS(Int)= 0.00092148 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07436 0.00338 0.00000 0.00813 0.00813 2.08249 R2 2.60229 0.01901 0.00000 0.06127 0.06158 2.66386 R3 2.62378 0.01357 0.00000 0.02377 0.02508 2.64886 R4 2.07797 0.00242 0.00000 0.00776 0.00776 2.08574 R5 2.80278 0.01226 0.00000 0.05479 0.05468 2.85747 R6 4.13193 0.00244 0.00000 -0.04273 -0.04317 4.08875 R7 2.12243 0.00172 0.00000 0.00669 0.00669 2.12911 R8 2.11837 0.00222 0.00000 0.00914 0.00914 2.12751 R9 2.85991 0.00825 0.00000 0.02296 0.02213 2.88204 R10 2.12449 0.00277 0.00000 0.01257 0.01257 2.13706 R11 2.11297 0.00046 0.00000 0.00440 0.00481 2.11778 R12 2.79480 0.01507 0.00000 0.06828 0.06685 2.86165 R13 2.68884 -0.01604 0.00000 -0.04057 -0.04050 2.64835 R14 2.68481 -0.01566 0.00000 -0.03851 -0.03869 2.64612 R15 4.75885 0.00087 0.00000 0.09071 0.09213 4.85097 R16 2.07578 0.00310 0.00000 0.00898 0.00898 2.08476 R17 2.83883 -0.01389 0.00000 -0.03613 -0.03590 2.80293 R18 2.31737 -0.01772 0.00000 -0.02091 -0.02091 2.29646 R19 2.60553 0.02097 0.00000 0.06868 0.06958 2.67511 R20 4.06481 0.00386 0.00000 -0.01298 -0.01403 4.05078 R21 2.07147 0.00404 0.00000 0.00989 0.00989 2.08136 R22 2.06719 -0.00158 0.00000 -0.00102 -0.00102 2.06617 R23 2.68442 -0.01512 0.00000 -0.03205 -0.03254 2.65188 R24 2.06765 -0.00082 0.00000 -0.00243 -0.00249 2.06516 R25 2.84078 -0.01507 0.00000 -0.04641 -0.04660 2.79418 R26 2.31792 -0.01685 0.00000 -0.01958 -0.01958 2.29834 A1 2.09929 0.00181 0.00000 0.01090 0.01132 2.11061 A2 2.09894 0.00045 0.00000 0.00010 0.00041 2.09935 A3 2.07139 -0.00241 0.00000 -0.00691 -0.00800 2.06338 A4 2.09835 -0.00226 0.00000 -0.00483 -0.00427 2.09409 A5 2.11152 0.00330 0.00000 0.01969 0.01948 2.13100 A6 1.67461 -0.00086 0.00000 -0.03375 -0.03310 1.64150 A7 2.02759 -0.00071 0.00000 -0.01091 -0.01114 2.01645 A8 1.70601 0.00308 0.00000 0.01834 0.01911 1.72512 A9 1.61371 -0.00308 0.00000 0.00507 0.00324 1.61696 A10 1.89958 0.00033 0.00000 0.01653 0.01769 1.91727 A11 1.91960 -0.00034 0.00000 0.00144 0.00072 1.92032 A12 1.96067 0.00087 0.00000 -0.00298 -0.00390 1.95677 A13 1.84934 0.00004 0.00000 0.00496 0.00472 1.85406 A14 1.90784 0.00062 0.00000 -0.00566 -0.00574 1.90210 A15 1.92328 -0.00154 0.00000 -0.01348 -0.01288 1.91040 A16 1.89190 0.00118 0.00000 -0.01361 -0.01368 1.87822 A17 1.94409 -0.00114 0.00000 0.01431 0.01525 1.95934 A18 1.95339 -0.00047 0.00000 -0.02573 -0.02669 1.92670 A19 1.87338 -0.00028 0.00000 -0.00049 -0.00009 1.87329 A20 1.85887 0.00001 0.00000 0.00414 0.00396 1.86283 A21 1.93777 0.00079 0.00000 0.02094 0.02044 1.95822 A22 1.89743 -0.00449 0.00000 -0.02019 -0.01969 1.87773 A23 1.52742 -0.00132 0.00000 -0.07933 -0.08142 1.44599 A24 1.89202 0.00410 0.00000 0.01863 0.01777 1.90980 A25 2.03496 -0.00379 0.00000 -0.01380 -0.01579 2.01917 A26 2.35479 -0.00028 0.00000 0.00039 -0.00158 2.35321 A27 2.05828 -0.00052 0.00000 0.01023 0.01004 2.06833 A28 2.02654 0.00328 0.00000 0.00196 0.00214 2.02868 A29 1.72146 -0.00367 0.00000 -0.01434 -0.01582 1.70564 A30 2.11647 -0.00211 0.00000 -0.00994 -0.00973 2.10674 A31 1.65665 0.00310 0.00000 0.00851 0.00937 1.66603 A32 1.71454 -0.00120 0.00000 0.00000 0.00012 1.71465 A33 2.05392 -0.00329 0.00000 -0.01047 -0.01074 2.04318 A34 2.10322 0.00100 0.00000 0.00016 0.00024 2.10346 A35 2.11319 0.00210 0.00000 0.01076 0.01089 2.12408 A36 1.82532 -0.00003 0.00000 0.08434 0.08653 1.91184 A37 1.54154 -0.00274 0.00000 -0.01543 -0.01489 1.52665 A38 1.81670 0.00435 0.00000 -0.01224 -0.01554 1.80115 A39 2.08236 0.00197 0.00000 -0.00944 -0.01053 2.07183 A40 1.87106 -0.00227 0.00000 -0.01268 -0.01258 1.85847 A41 2.21505 -0.00029 0.00000 -0.00226 -0.00217 2.21289 A42 1.90520 0.00395 0.00000 0.01943 0.01780 1.92300 A43 1.59240 -0.00169 0.00000 0.01891 0.01921 1.61161 A44 1.64397 -0.00100 0.00000 -0.04797 -0.04683 1.59714 A45 2.18080 -0.00042 0.00000 -0.01925 -0.01959 2.16121 A46 1.87174 -0.00108 0.00000 -0.00145 -0.00132 1.87042 A47 2.12959 0.00105 0.00000 0.02475 0.02538 2.15497 A48 1.86402 0.00370 0.00000 0.03763 0.03256 1.89658 A49 1.89192 0.00377 0.00000 0.01603 0.01520 1.90712 A50 2.03837 -0.00349 0.00000 -0.01328 -0.01427 2.02410 A51 2.35216 -0.00022 0.00000 0.00016 -0.00087 2.35129 D1 0.04448 -0.00028 0.00000 0.00245 0.00239 0.04687 D2 -2.76468 -0.00130 0.00000 -0.00936 -0.01030 -2.77498 D3 1.83460 0.00230 0.00000 0.00205 0.00362 1.83822 D4 -2.92134 0.00059 0.00000 -0.02377 -0.02348 -2.94482 D5 0.55268 -0.00043 0.00000 -0.03557 -0.03617 0.51651 D6 -1.13123 0.00317 0.00000 -0.02417 -0.02225 -1.15348 D7 -3.05261 0.00145 0.00000 -0.02018 -0.01969 -3.07230 D8 -0.08082 0.00041 0.00000 -0.01617 -0.01604 -0.09685 D9 -0.08675 0.00073 0.00000 0.00715 0.00715 -0.07960 D10 2.88505 -0.00032 0.00000 0.01116 0.01080 2.89585 D11 1.85908 0.00054 0.00000 0.07821 0.07897 1.93805 D12 -2.40526 0.00058 0.00000 0.09434 0.09530 -2.30996 D13 -0.25617 -0.00103 0.00000 0.07591 0.07658 -0.17960 D14 -0.96292 -0.00012 0.00000 0.06604 0.06588 -0.89704 D15 1.05593 -0.00007 0.00000 0.08218 0.08221 1.13814 D16 -3.07817 -0.00169 0.00000 0.06375 0.06349 -3.01468 D17 -2.70601 -0.00193 0.00000 0.04431 0.04438 -2.66164 D18 -0.68717 -0.00188 0.00000 0.06044 0.06070 -0.62647 D19 1.46192 -0.00350 0.00000 0.04202 0.04198 1.50390 D20 -0.79457 0.00310 0.00000 0.09418 0.09333 -0.70124 D21 -2.88717 0.00183 0.00000 0.09860 0.09786 -2.78930 D22 1.16644 0.00226 0.00000 0.10743 0.10643 1.27287 D23 1.32893 0.00122 0.00000 0.08542 0.08517 1.41410 D24 -0.76367 -0.00005 0.00000 0.08984 0.08971 -0.67396 D25 -2.99325 0.00038 0.00000 0.09868 0.09827 -2.89498 D26 -2.91514 0.00032 0.00000 0.07736 0.07678 -2.83836 D27 1.27545 -0.00095 0.00000 0.08178 0.08131 1.35676 D28 -0.95413 -0.00052 0.00000 0.09062 0.08988 -0.86425 D29 1.62068 0.00210 0.00000 -0.09796 -0.09693 1.52375 D30 -2.60521 0.00183 0.00000 -0.09863 -0.09675 -2.70196 D31 -0.42428 0.00164 0.00000 -0.07961 -0.07868 -0.50296 D32 -0.48983 0.00069 0.00000 -0.11301 -0.11276 -0.60259 D33 1.56747 0.00042 0.00000 -0.11368 -0.11258 1.45488 D34 -2.53479 0.00023 0.00000 -0.09466 -0.09451 -2.62930 D35 -2.51549 0.00116 0.00000 -0.10804 -0.10794 -2.62343 D36 -0.45819 0.00089 0.00000 -0.10871 -0.10776 -0.56595 D37 1.72274 0.00070 0.00000 -0.08969 -0.08969 1.63305 D38 1.35812 -0.00102 0.00000 -0.09108 -0.09074 1.26738 D39 -2.85664 -0.00040 0.00000 -0.09979 -0.09877 -2.95541 D40 -0.83152 -0.00014 0.00000 -0.08391 -0.08288 -0.91440 D41 -2.66911 0.00056 0.00000 0.06498 0.06520 -2.60391 D42 0.89011 -0.00051 0.00000 0.06206 0.06166 0.95177 D43 -0.91869 0.00195 0.00000 0.06928 0.06949 -0.84920 D44 1.54937 -0.00060 0.00000 0.09315 0.09362 1.64299 D45 -1.17460 -0.00167 0.00000 0.09023 0.09008 -1.08451 D46 -2.98340 0.00078 0.00000 0.09746 0.09792 -2.88549 D47 -0.48468 -0.00069 0.00000 0.08038 0.08040 -0.40428 D48 3.07454 -0.00176 0.00000 0.07747 0.07687 -3.13178 D49 1.26573 0.00070 0.00000 0.08469 0.08470 1.35043 D50 -0.01837 0.00139 0.00000 -0.02946 -0.02996 -0.04833 D51 -3.11147 0.00093 0.00000 -0.11913 -0.11938 3.05234 D52 -0.00133 -0.00118 0.00000 0.04145 0.04183 0.04050 D53 -3.10774 -0.00246 0.00000 -0.02794 -0.02710 -3.13484 D54 0.04344 -0.00166 0.00000 0.14906 0.14715 0.19059 D55 1.95372 0.00288 0.00000 0.02236 0.02065 1.97438 D56 -2.64704 0.00023 0.00000 0.05101 0.05047 -2.59657 D57 0.03189 -0.00108 0.00000 0.00515 0.00591 0.03780 D58 -1.24913 0.00337 0.00000 0.13523 0.13393 -1.11520 D59 0.43330 0.00072 0.00000 0.16388 0.16374 0.59704 D60 3.11223 -0.00059 0.00000 0.11802 0.11918 -3.05178 D61 -0.64172 0.00070 0.00000 -0.01998 -0.01972 -0.66145 D62 2.67069 0.00186 0.00000 -0.02291 -0.02230 2.64839 D63 2.93246 -0.00088 0.00000 -0.02830 -0.02851 2.90396 D64 -0.03831 0.00028 0.00000 -0.03123 -0.03108 -0.06939 D65 1.17127 -0.00327 0.00000 -0.03588 -0.03721 1.13406 D66 -1.79950 -0.00211 0.00000 -0.03881 -0.03978 -1.83928 D67 1.23291 0.00009 0.00000 0.09094 0.09149 1.32440 D68 -0.99915 0.00015 0.00000 0.09768 0.09843 -0.90071 D69 -3.13243 -0.00066 0.00000 0.07434 0.07467 -3.05776 D70 -2.96900 -0.00042 0.00000 0.10072 0.10090 -2.86811 D71 1.08212 -0.00036 0.00000 0.10745 0.10784 1.18997 D72 -1.05116 -0.00118 0.00000 0.08412 0.08408 -0.96708 D73 -0.82919 -0.00212 0.00000 0.09242 0.09305 -0.73615 D74 -3.06125 -0.00206 0.00000 0.09916 0.09999 -2.96126 D75 1.08865 -0.00288 0.00000 0.07582 0.07623 1.16488 D76 -0.19880 -0.00054 0.00000 -0.11112 -0.11198 -0.31078 D77 1.64617 0.00022 0.00000 -0.08047 -0.08289 1.56328 D78 -1.95962 -0.00048 0.00000 -0.06396 -0.06537 -2.02498 D79 1.72899 0.00040 0.00000 -0.02715 -0.02707 1.70192 D80 -2.70923 0.00116 0.00000 0.00350 0.00203 -2.70720 D81 -0.03183 0.00046 0.00000 0.02001 0.01955 -0.01228 D82 -1.92098 -0.00033 0.00000 -0.08039 -0.07964 -2.00063 D83 -0.07602 0.00043 0.00000 -0.04974 -0.05055 -0.12656 D84 2.60139 -0.00027 0.00000 -0.03324 -0.03303 2.56836 D85 -1.54219 0.00008 0.00000 -0.10863 -0.10845 -1.65064 D86 2.12795 0.00147 0.00000 -0.11859 -0.11943 2.00852 D87 -1.92542 -0.00315 0.00000 -0.04111 -0.04059 -1.96602 D88 1.17193 -0.00161 0.00000 0.04586 0.04635 1.21828 D89 0.02151 0.00048 0.00000 -0.03808 -0.03845 -0.01694 D90 3.11886 0.00202 0.00000 0.04890 0.04850 -3.11583 D91 2.71552 -0.00064 0.00000 -0.03614 -0.03555 2.67997 D92 -0.47031 0.00090 0.00000 0.05084 0.05139 -0.41892 Item Value Threshold Converged? Maximum Force 0.020974 0.000450 NO RMS Force 0.004687 0.000300 NO Maximum Displacement 0.299597 0.001800 NO RMS Displacement 0.072225 0.001200 NO Predicted change in Energy=-7.187065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155115 -0.703170 0.385894 2 1 0 -2.027678 -1.317267 0.661455 3 6 0 0.041451 -1.302143 -0.057492 4 1 0 0.099153 -2.398092 -0.174849 5 6 0 1.369784 -0.581929 -0.000142 6 1 0 2.033578 -1.064407 0.771866 7 1 0 1.906461 -0.683920 -0.984554 8 6 0 1.207357 0.896049 0.339203 9 1 0 1.201102 0.989725 1.466182 10 8 0 -2.283223 0.310071 -2.733841 11 1 0 2.059704 1.515468 -0.042562 12 1 0 -0.214915 2.461388 -0.455597 13 6 0 -1.706858 -0.940734 -2.474340 14 6 0 -0.133033 1.405089 -0.148034 15 6 0 -1.272191 0.690655 0.294513 16 1 0 -2.253443 1.178100 0.406956 17 6 0 -0.275578 -0.762122 -2.128569 18 1 0 0.431219 -1.553416 -2.392672 19 6 0 -0.032644 0.619955 -2.140123 20 1 0 0.951088 1.063329 -2.313279 21 6 0 -1.302122 1.283166 -2.507397 22 8 0 -1.645567 2.436664 -2.682628 23 8 0 -2.462043 -1.891051 -2.532544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102005 0.000000 3 C 1.409656 2.190527 0.000000 4 H 2.181830 2.528043 1.103724 0.000000 5 C 2.557115 3.538528 1.512106 2.223392 0.000000 6 H 3.232218 4.070619 2.170927 2.533177 1.126679 7 H 3.354362 4.311372 2.172534 2.619230 1.125829 8 C 2.853236 3.932947 2.519673 3.513365 1.525109 9 H 3.095913 4.049052 2.986475 3.922318 2.156074 10 O 3.468723 3.773800 3.894379 4.422478 4.649004 11 H 3.929503 5.022621 3.465906 4.379180 2.208363 12 H 3.406833 4.337297 3.793201 4.877705 3.461284 13 C 2.922636 3.174573 3.004722 3.266991 3.964356 14 C 2.403017 3.414114 2.714360 3.810357 2.495711 15 C 1.401715 2.176501 2.412635 3.411927 2.947257 16 H 2.178519 2.518451 3.410844 4.319995 4.048605 17 C 2.664505 3.340999 2.163675 2.575625 2.696272 18 H 3.310560 3.928057 2.380782 2.396348 2.747524 19 C 3.064534 3.947383 2.835014 3.603926 2.826809 20 H 3.852551 4.836251 3.392856 4.156935 2.869282 21 C 3.512588 4.162968 3.806710 4.577774 4.111445 22 O 4.417571 5.041915 4.869913 5.719080 5.039839 23 O 3.411217 3.274069 3.569338 3.517889 4.775955 6 7 8 9 10 6 H 0.000000 7 H 1.801649 0.000000 8 C 2.170996 2.176553 0.000000 9 H 2.322617 3.050365 1.130883 0.000000 10 O 5.728346 4.647739 4.687337 5.499332 0.000000 11 H 2.705500 2.397528 1.120678 1.813812 5.249475 12 H 4.358166 3.830535 2.259392 2.804306 3.754526 13 C 4.954192 3.916821 4.447746 5.264088 1.401446 14 C 3.411573 3.036983 1.514321 2.134979 3.536776 15 C 3.773092 3.691788 2.488442 2.753077 3.215270 16 H 4.851860 4.765314 3.472936 3.618194 3.258676 17 C 3.719691 2.464990 3.322428 4.262838 2.355121 18 H 3.580640 2.217015 3.750388 4.685194 3.310163 19 C 3.947915 2.606829 2.785837 3.829399 2.348114 20 H 3.900918 2.393977 2.670078 3.788436 3.347393 21 C 5.233694 4.059985 3.814508 4.705482 1.400268 22 O 6.142242 5.023784 4.432170 5.235435 2.220727 23 O 5.640308 4.789286 5.429489 6.140628 2.217529 11 12 13 14 15 11 H 0.000000 12 H 2.497850 0.000000 13 C 5.112090 4.227961 0.000000 14 C 2.198046 1.103207 3.659442 0.000000 15 C 3.448980 2.194537 3.242979 1.415608 0.000000 16 H 4.349612 2.558598 3.618021 2.203560 1.101409 17 C 3.872000 3.632290 1.483248 2.939327 2.995852 18 H 4.194405 4.504265 2.225629 3.756266 3.893382 19 C 3.095097 2.502344 2.313103 2.143580 2.732934 20 H 2.567024 2.600983 3.332700 2.445487 3.447091 21 C 4.175075 2.603864 2.260671 2.635949 2.864029 22 O 4.641938 2.647083 3.384370 3.126672 3.471502 23 O 6.184705 5.320434 1.215234 4.687720 4.009140 16 17 18 19 20 16 H 0.000000 17 C 3.755702 0.000000 18 H 4.744102 1.093370 0.000000 19 C 3.425067 1.403313 2.236625 0.000000 20 H 4.204982 2.207056 2.669067 1.092837 0.000000 21 C 3.067491 2.319592 3.326234 1.478618 2.272216 22 O 3.391022 3.523647 4.507533 2.489229 2.960589 23 O 4.254863 2.493653 2.916252 3.515839 4.519502 21 22 23 21 C 0.000000 22 O 1.216232 0.000000 23 O 3.379601 4.406618 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905165 0.991828 1.316202 2 1 0 -0.522392 1.715416 2.053983 3 6 0 -1.397762 1.422178 0.067491 4 1 0 -1.362721 2.492383 -0.200162 5 6 0 -2.333122 0.572826 -0.763272 6 1 0 -3.355861 1.044700 -0.790579 7 1 0 -1.975156 0.535644 -1.830028 8 6 0 -2.456003 -0.846496 -0.218862 9 1 0 -3.278629 -0.845335 0.557142 10 8 0 2.163064 -0.151342 0.171138 11 1 0 -2.746983 -1.582016 -1.012752 12 1 0 -0.890093 -2.313138 0.489471 13 6 0 1.567702 1.048701 -0.240556 14 6 0 -1.183173 -1.249591 0.495689 15 6 0 -0.743316 -0.384566 1.526321 16 1 0 -0.154893 -0.754563 2.380700 17 6 0 0.344681 0.749049 -1.024425 18 1 0 0.050524 1.436595 -1.822054 19 6 0 0.203529 -0.647147 -1.023867 20 1 0 -0.331761 -1.204829 -1.796362 21 6 0 1.341819 -1.200577 -0.259457 22 8 0 1.716195 -2.321837 0.026617 23 8 0 2.112344 2.065417 0.142128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2684407 0.8633831 0.6597082 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7648835213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 0.019303 -0.003594 0.002022 Ang= 2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.428835661789E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013956295 0.004636728 -0.001834027 2 1 0.001926144 0.000133474 -0.001697675 3 6 -0.002522859 0.010897962 -0.002422214 4 1 -0.000462400 0.002048219 0.001478629 5 6 -0.008146885 -0.001130430 0.002454145 6 1 -0.003794098 -0.000060821 -0.000732349 7 1 -0.000200713 -0.001669177 0.002530589 8 6 -0.017197211 -0.000844004 -0.002239019 9 1 0.001212549 0.002327632 -0.003087251 10 8 -0.008246186 0.000956222 -0.000494418 11 1 -0.003153313 -0.003025862 -0.002152318 12 1 0.001108582 -0.001228087 0.003951823 13 6 -0.000927598 -0.002623159 0.007012585 14 6 0.000528276 -0.012280989 0.008057776 15 6 0.015691824 -0.002111717 -0.004996335 16 1 0.002445388 0.000072471 -0.000338195 17 6 0.006281364 -0.012214689 0.001261555 18 1 0.001597273 0.000022375 0.000241119 19 6 0.007922069 0.008382505 0.006219867 20 1 -0.001632665 0.003870570 -0.000069396 21 6 0.004573559 0.002164804 -0.009151405 22 8 -0.003725383 0.014186866 -0.000572696 23 8 -0.007234015 -0.012510896 -0.003420788 ------------------------------------------------------------------- Cartesian Forces: Max 0.017197211 RMS 0.005864556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018429908 RMS 0.003943334 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 --- -0.06010 -0.00292 0.00475 0.01270 0.01378 Eigenvalues --- 0.01668 0.01788 0.02037 0.02385 0.02920 Eigenvalues --- 0.03292 0.03445 0.03560 0.03731 0.04033 Eigenvalues --- 0.04372 0.04757 0.05132 0.05283 0.05812 Eigenvalues --- 0.06011 0.06479 0.06913 0.07396 0.07698 Eigenvalues --- 0.08364 0.08510 0.08983 0.09656 0.10158 Eigenvalues --- 0.10976 0.11411 0.13371 0.14402 0.15715 Eigenvalues --- 0.15896 0.18606 0.20208 0.24967 0.24988 Eigenvalues --- 0.25524 0.27359 0.29933 0.30609 0.31291 Eigenvalues --- 0.31388 0.31431 0.31640 0.32338 0.32685 Eigenvalues --- 0.32721 0.32991 0.33878 0.34050 0.34078 Eigenvalues --- 0.34846 0.36449 0.41909 0.42225 0.50350 Eigenvalues --- 0.52682 0.96210 0.997481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D91 D56 D84 1 0.47668 0.44463 0.19533 -0.18301 0.18288 D92 D80 D59 D2 D11 1 0.17448 -0.17279 -0.16426 -0.15760 0.14776 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00339 -0.00262 -0.00007 -0.06010 2 R2 0.05879 -0.11245 -0.00255 -0.00292 3 R3 -0.03800 0.04873 -0.00172 0.00475 4 R4 0.00738 -0.00811 -0.00053 0.01270 5 R5 0.03471 -0.04204 -0.00057 0.01378 6 R6 -0.30515 0.47668 -0.00011 0.01668 7 R7 -0.00331 -0.00197 0.00060 0.01788 8 R8 -0.00252 -0.00042 -0.00010 0.02037 9 R9 0.01015 -0.02290 -0.00076 0.02385 10 R10 -0.00379 -0.00654 -0.00131 0.02920 11 R11 0.00938 -0.00560 -0.00202 0.03292 12 R12 0.00019 -0.02991 -0.00288 0.03445 13 R13 0.00403 -0.02439 0.00328 0.03560 14 R14 0.00283 -0.02363 0.00190 0.03731 15 R15 0.21820 0.07321 0.00308 0.04033 16 R16 0.00751 -0.00669 -0.00302 0.04372 17 R17 0.00913 -0.03035 0.00200 0.04757 18 R18 0.00182 -0.01509 -0.00044 0.05132 19 R19 0.05228 -0.11348 -0.00056 0.05283 20 R20 -0.28308 0.44463 0.00029 0.05812 21 R21 -0.00323 -0.00317 0.00150 0.06011 22 R22 0.01352 -0.01364 -0.00120 0.06479 23 R23 0.06145 -0.14140 0.00030 0.06913 24 R24 0.00465 -0.00707 -0.00058 0.07396 25 R25 0.00724 -0.02600 0.00092 0.07698 26 R26 0.00158 -0.01393 0.00330 0.08364 27 A1 -0.00790 0.00293 0.00230 0.08510 28 A2 0.02962 -0.03423 0.00135 0.08983 29 A3 -0.01883 0.02860 -0.00187 0.09656 30 A4 -0.01493 0.00625 -0.00105 0.10158 31 A5 -0.04455 0.01337 0.00007 0.10976 32 A6 0.08499 -0.05983 -0.00057 0.11411 33 A7 0.00441 0.01626 -0.00048 0.13371 34 A8 0.02171 0.00335 0.00072 0.14402 35 A9 0.06944 -0.05839 -0.00039 0.15715 36 A10 0.00288 -0.01219 0.00198 0.15896 37 A11 -0.00730 0.00832 -0.00218 0.18606 38 A12 -0.00768 0.00547 0.00139 0.20208 39 A13 0.00617 -0.01383 0.00083 0.24967 40 A14 -0.00288 0.00656 0.00121 0.24988 41 A15 0.00964 0.00465 -0.00796 0.25524 42 A16 0.00468 -0.00378 0.00104 0.27359 43 A17 0.02568 -0.02352 0.00181 0.29933 44 A18 -0.02936 0.03188 -0.00036 0.30609 45 A19 -0.00460 0.00114 0.00068 0.31291 46 A20 0.01676 -0.00945 0.00338 0.31388 47 A21 -0.01190 0.00298 -0.00022 0.31431 48 A22 0.01109 -0.02719 -0.00803 0.31640 49 A23 -0.04040 0.03446 -0.00769 0.32338 50 A24 0.00476 -0.00304 -0.00047 0.32685 51 A25 0.00025 -0.00161 -0.00234 0.32721 52 A26 -0.00460 0.00393 -0.00075 0.32991 53 A27 -0.00738 0.00594 -0.00059 0.33878 54 A28 -0.04916 0.02031 0.00025 0.34050 55 A29 0.07390 -0.03177 0.00145 0.34078 56 A30 -0.01949 0.01902 0.00309 0.34846 57 A31 0.03818 -0.01138 -0.00071 0.36449 58 A32 0.06988 -0.06497 0.00256 0.41909 59 A33 -0.02181 0.02280 -0.00034 0.42225 60 A34 0.03215 -0.02999 0.00343 0.50350 61 A35 -0.00645 0.00562 -0.04031 0.52682 62 A36 0.07009 -0.07228 0.00059 0.96210 63 A37 0.10649 -0.09558 0.02565 0.99748 64 A38 0.00630 -0.00849 0.000001000.00000 65 A39 -0.03648 0.03424 0.000001000.00000 66 A40 -0.01242 0.02031 0.000001000.00000 67 A41 -0.05635 0.04570 0.000001000.00000 68 A42 0.01153 -0.01143 0.000001000.00000 69 A43 0.10029 -0.09738 0.000001000.00000 70 A44 0.08592 -0.04854 0.000001000.00000 71 A45 -0.07353 0.05264 0.000001000.00000 72 A46 -0.00370 0.00814 0.000001000.00000 73 A47 -0.01488 0.01441 0.000001000.00000 74 A48 -0.11221 0.07668 0.000001000.00000 75 A49 0.00032 0.00273 0.000001000.00000 76 A50 0.00169 -0.00325 0.000001000.00000 77 A51 -0.00217 0.00119 0.000001000.00000 78 D1 -0.00407 -0.02075 0.000001000.00000 79 D2 0.20067 -0.15760 0.000001000.00000 80 D3 0.06996 -0.05188 0.000001000.00000 81 D4 -0.02845 0.00265 0.000001000.00000 82 D5 0.17629 -0.13420 0.000001000.00000 83 D6 0.04558 -0.02848 0.000001000.00000 84 D7 -0.02640 0.01444 0.000001000.00000 85 D8 -0.00147 0.00474 0.000001000.00000 86 D9 -0.00550 -0.00554 0.000001000.00000 87 D10 0.01944 -0.01524 0.000001000.00000 88 D11 -0.17924 0.14776 0.000001000.00000 89 D12 -0.17433 0.12866 0.000001000.00000 90 D13 -0.17244 0.14424 0.000001000.00000 91 D14 0.01985 0.01827 0.000001000.00000 92 D15 0.02476 -0.00083 0.000001000.00000 93 D16 0.02665 0.01475 0.000001000.00000 94 D17 -0.03945 0.04119 0.000001000.00000 95 D18 -0.03454 0.02209 0.000001000.00000 96 D19 -0.03265 0.03768 0.000001000.00000 97 D20 -0.06494 0.01994 0.000001000.00000 98 D21 -0.07724 0.03079 0.000001000.00000 99 D22 -0.04751 0.00951 0.000001000.00000 100 D23 -0.05734 0.01351 0.000001000.00000 101 D24 -0.06963 0.02436 0.000001000.00000 102 D25 -0.03991 0.00308 0.000001000.00000 103 D26 -0.03641 0.01905 0.000001000.00000 104 D27 -0.04870 0.02991 0.000001000.00000 105 D28 -0.01898 0.00863 0.000001000.00000 106 D29 0.02647 -0.03099 0.000001000.00000 107 D30 0.03857 -0.04552 0.000001000.00000 108 D31 0.01952 -0.03465 0.000001000.00000 109 D32 0.02986 -0.02372 0.000001000.00000 110 D33 0.04196 -0.03825 0.000001000.00000 111 D34 0.02292 -0.02737 0.000001000.00000 112 D35 0.01877 -0.01341 0.000001000.00000 113 D36 0.03087 -0.02794 0.000001000.00000 114 D37 0.01182 -0.01706 0.000001000.00000 115 D38 0.00128 -0.00500 0.000001000.00000 116 D39 0.01878 -0.02235 0.000001000.00000 117 D40 0.02968 -0.03146 0.000001000.00000 118 D41 -0.05105 0.01694 0.000001000.00000 119 D42 0.14142 -0.09945 0.000001000.00000 120 D43 0.03427 -0.01323 0.000001000.00000 121 D44 -0.05075 0.01010 0.000001000.00000 122 D45 0.14171 -0.10628 0.000001000.00000 123 D46 0.03457 -0.02007 0.000001000.00000 124 D47 -0.04894 0.01289 0.000001000.00000 125 D48 0.14353 -0.10349 0.000001000.00000 126 D49 0.03638 -0.01728 0.000001000.00000 127 D50 0.00072 0.01868 0.000001000.00000 128 D51 0.00888 0.00412 0.000001000.00000 129 D52 0.00097 -0.02355 0.000001000.00000 130 D53 -0.00321 -0.00698 0.000001000.00000 131 D54 0.06876 -0.05754 0.000001000.00000 132 D55 0.03001 -0.03762 0.000001000.00000 133 D56 0.18640 -0.18301 0.000001000.00000 134 D57 -0.00286 -0.00512 0.000001000.00000 135 D58 0.01939 -0.01887 0.000001000.00000 136 D59 0.17579 -0.16426 0.000001000.00000 137 D60 -0.01348 0.01363 0.000001000.00000 138 D61 -0.15299 0.12156 0.000001000.00000 139 D62 -0.18214 0.13497 0.000001000.00000 140 D63 0.04116 0.00573 0.000001000.00000 141 D64 0.01201 0.01915 0.000001000.00000 142 D65 -0.04356 0.05549 0.000001000.00000 143 D66 -0.07272 0.06891 0.000001000.00000 144 D67 -0.03832 0.00014 0.000001000.00000 145 D68 -0.00967 -0.00666 0.000001000.00000 146 D69 -0.00636 -0.01216 0.000001000.00000 147 D70 -0.02396 -0.00213 0.000001000.00000 148 D71 0.00469 -0.00893 0.000001000.00000 149 D72 0.00800 -0.01443 0.000001000.00000 150 D73 -0.02098 0.00160 0.000001000.00000 151 D74 0.00767 -0.00520 0.000001000.00000 152 D75 0.01097 -0.01069 0.000001000.00000 153 D76 0.02653 0.01233 0.000001000.00000 154 D77 0.12687 -0.09645 0.000001000.00000 155 D78 -0.07291 0.06779 0.000001000.00000 156 D79 0.10259 -0.06401 0.000001000.00000 157 D80 0.20294 -0.17279 0.000001000.00000 158 D81 0.00315 -0.00854 0.000001000.00000 159 D82 -0.09747 0.12742 0.000001000.00000 160 D83 0.00288 0.01864 0.000001000.00000 161 D84 -0.19691 0.18288 0.000001000.00000 162 D85 -0.09923 0.07812 0.000001000.00000 163 D86 0.13331 -0.11312 0.000001000.00000 164 D87 -0.04355 0.04716 0.000001000.00000 165 D88 -0.03838 0.02630 0.000001000.00000 166 D89 -0.00245 0.01966 0.000001000.00000 167 D90 0.00272 -0.00120 0.000001000.00000 168 D91 -0.22002 0.19533 0.000001000.00000 169 D92 -0.21485 0.17448 0.000001000.00000 RFO step: Lambda0=7.062300871D-08 Lambda=-7.65014829D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08174648 RMS(Int)= 0.00403989 Iteration 2 RMS(Cart)= 0.00501721 RMS(Int)= 0.00126613 Iteration 3 RMS(Cart)= 0.00001341 RMS(Int)= 0.00126609 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08249 -0.00202 0.00000 -0.00209 -0.00209 2.08040 R2 2.66386 -0.01648 0.00000 -0.02345 -0.02256 2.64130 R3 2.64886 -0.00769 0.00000 -0.00690 -0.00536 2.64350 R4 2.08574 -0.00222 0.00000 -0.00209 -0.00209 2.08364 R5 2.85747 -0.01431 0.00000 -0.02338 -0.02307 2.83439 R6 4.08875 -0.00290 0.00000 0.03158 0.03125 4.12000 R7 2.12911 -0.00271 0.00000 -0.00215 -0.00215 2.12697 R8 2.12751 -0.00216 0.00000 -0.00320 -0.00320 2.12431 R9 2.88204 -0.00358 0.00000 -0.00447 -0.00470 2.87733 R10 2.13706 -0.00289 0.00000 -0.00545 -0.00545 2.13161 R11 2.11778 -0.00183 0.00000 -0.00100 0.00001 2.11778 R12 2.86165 -0.01772 0.00000 -0.02573 -0.02789 2.83376 R13 2.64835 0.01114 0.00000 0.01396 0.01411 2.66246 R14 2.64612 0.01184 0.00000 0.01272 0.01298 2.65910 R15 4.85097 -0.00162 0.00000 -0.15037 -0.14865 4.70233 R16 2.08476 -0.00236 0.00000 -0.00187 -0.00187 2.08289 R17 2.80293 0.00925 0.00000 0.01031 0.01016 2.81309 R18 2.29646 0.01444 0.00000 0.00777 0.00777 2.30423 R19 2.67511 -0.01843 0.00000 -0.02657 -0.02604 2.64907 R20 4.05078 0.00023 0.00000 0.00965 0.00807 4.05884 R21 2.08136 -0.00218 0.00000 -0.00237 -0.00237 2.07899 R22 2.06617 0.00096 0.00000 -0.00089 -0.00089 2.06528 R23 2.65188 0.01182 0.00000 0.01133 0.00983 2.66170 R24 2.06516 -0.00143 0.00000 0.00160 0.00112 2.06628 R25 2.79418 0.00987 0.00000 0.01845 0.01847 2.81265 R26 2.29834 0.01459 0.00000 0.00677 0.00677 2.30512 A1 2.11061 -0.00240 0.00000 -0.00483 -0.00441 2.10619 A2 2.09935 0.00035 0.00000 -0.00065 -0.00028 2.09907 A3 2.06338 0.00215 0.00000 0.00323 0.00225 2.06563 A4 2.09409 0.00172 0.00000 -0.00264 -0.00235 2.09174 A5 2.13100 -0.00293 0.00000 -0.00760 -0.00822 2.12278 A6 1.64150 -0.00006 0.00000 0.02587 0.02646 1.66796 A7 2.01645 0.00062 0.00000 0.00453 0.00495 2.02140 A8 1.72512 -0.00166 0.00000 -0.00731 -0.00633 1.71879 A9 1.61696 0.00348 0.00000 -0.00134 -0.00371 1.61325 A10 1.91727 -0.00133 0.00000 -0.01551 -0.01368 1.90359 A11 1.92032 -0.00002 0.00000 0.00070 0.00044 1.92075 A12 1.95677 -0.00090 0.00000 0.01264 0.00985 1.96662 A13 1.85406 -0.00007 0.00000 -0.00360 -0.00407 1.84999 A14 1.90210 0.00088 0.00000 0.00203 0.00265 1.90475 A15 1.91040 0.00151 0.00000 0.00289 0.00397 1.91438 A16 1.87822 -0.00063 0.00000 0.01245 0.01255 1.89076 A17 1.95934 0.00019 0.00000 -0.01996 -0.01756 1.94178 A18 1.92670 0.00217 0.00000 0.02797 0.02560 1.95231 A19 1.87329 -0.00002 0.00000 -0.00481 -0.00459 1.86870 A20 1.86283 -0.00065 0.00000 0.00147 0.00185 1.86468 A21 1.95822 -0.00117 0.00000 -0.01584 -0.01699 1.94123 A22 1.87773 0.00336 0.00000 0.00610 0.00577 1.88350 A23 1.44599 0.00198 0.00000 0.10192 0.09897 1.54496 A24 1.90980 -0.00294 0.00000 -0.00526 -0.00615 1.90365 A25 2.01917 0.00299 0.00000 0.00580 0.00581 2.02499 A26 2.35321 0.00002 0.00000 0.00131 0.00133 2.35454 A27 2.06833 0.00049 0.00000 -0.01587 -0.01621 2.05212 A28 2.02868 -0.00297 0.00000 0.01785 0.01804 2.04672 A29 1.70564 0.00282 0.00000 0.00341 0.00081 1.70645 A30 2.10674 0.00180 0.00000 -0.00420 -0.00370 2.10304 A31 1.66603 -0.00103 0.00000 0.00694 0.00837 1.67439 A32 1.71465 -0.00005 0.00000 -0.00551 -0.00520 1.70945 A33 2.04318 0.00235 0.00000 0.00747 0.00627 2.04945 A34 2.10346 0.00017 0.00000 -0.00119 -0.00064 2.10282 A35 2.12408 -0.00234 0.00000 -0.00696 -0.00635 2.11773 A36 1.91184 -0.00015 0.00000 -0.08924 -0.08667 1.82518 A37 1.52665 0.00105 0.00000 0.00965 0.01081 1.53745 A38 1.80115 -0.00240 0.00000 0.03261 0.02825 1.82940 A39 2.07183 -0.00063 0.00000 0.01429 0.01326 2.08509 A40 1.85847 0.00165 0.00000 0.00676 0.00753 1.86601 A41 2.21289 -0.00032 0.00000 0.00067 0.00048 2.21336 A42 1.92300 -0.00373 0.00000 -0.01101 -0.01289 1.91012 A43 1.61161 0.00048 0.00000 -0.01722 -0.01700 1.59461 A44 1.59714 0.00328 0.00000 0.04998 0.05149 1.64863 A45 2.16121 0.00092 0.00000 0.02080 0.01989 2.18110 A46 1.87042 0.00074 0.00000 -0.00259 -0.00289 1.86753 A47 2.15497 -0.00178 0.00000 -0.02866 -0.02712 2.12785 A48 1.89658 -0.00374 0.00000 -0.02059 -0.02841 1.86817 A49 1.90712 -0.00283 0.00000 -0.00283 -0.00329 1.90383 A50 2.02410 0.00241 0.00000 0.00485 0.00494 2.02904 A51 2.35129 0.00051 0.00000 -0.00113 -0.00105 2.35024 D1 0.04687 -0.00100 0.00000 -0.00870 -0.00875 0.03812 D2 -2.77498 0.00107 0.00000 0.01179 0.01057 -2.76441 D3 1.83822 -0.00264 0.00000 -0.00209 -0.00057 1.83765 D4 -2.94482 -0.00182 0.00000 0.00840 0.00872 -2.93610 D5 0.51651 0.00025 0.00000 0.02888 0.02804 0.54455 D6 -1.15348 -0.00345 0.00000 0.01500 0.01690 -1.13658 D7 -3.07230 -0.00090 0.00000 0.02828 0.02854 -3.04376 D8 -0.09685 0.00010 0.00000 0.02319 0.02323 -0.07363 D9 -0.07960 -0.00033 0.00000 0.01093 0.01078 -0.06882 D10 2.89585 0.00067 0.00000 0.00583 0.00546 2.90131 D11 1.93805 -0.00121 0.00000 -0.10226 -0.10153 1.83653 D12 -2.30996 -0.00209 0.00000 -0.11536 -0.11414 -2.42410 D13 -0.17960 -0.00080 0.00000 -0.10251 -0.10189 -0.28149 D14 -0.89704 0.00055 0.00000 -0.08151 -0.08181 -0.97884 D15 1.13814 -0.00033 0.00000 -0.09461 -0.09442 1.04371 D16 -3.01468 0.00096 0.00000 -0.08176 -0.08217 -3.09686 D17 -2.66164 0.00059 0.00000 -0.07332 -0.07356 -2.73520 D18 -0.62647 -0.00029 0.00000 -0.08642 -0.08618 -0.71264 D19 1.50390 0.00100 0.00000 -0.07357 -0.07393 1.42997 D20 -0.70124 -0.00261 0.00000 -0.09586 -0.09586 -0.79711 D21 -2.78930 -0.00232 0.00000 -0.10138 -0.10207 -2.89137 D22 1.27287 -0.00197 0.00000 -0.10860 -0.10966 1.16320 D23 1.41410 -0.00116 0.00000 -0.09405 -0.09343 1.32067 D24 -0.67396 -0.00086 0.00000 -0.09957 -0.09963 -0.77360 D25 -2.89498 -0.00051 0.00000 -0.10679 -0.10723 -3.00220 D26 -2.83836 -0.00005 0.00000 -0.09063 -0.08989 -2.92825 D27 1.35676 0.00025 0.00000 -0.09616 -0.09610 1.26067 D28 -0.86425 0.00060 0.00000 -0.10338 -0.10369 -0.96794 D29 1.52375 -0.00011 0.00000 0.14879 0.14987 1.67362 D30 -2.70196 -0.00043 0.00000 0.13926 0.14195 -2.56001 D31 -0.50296 -0.00015 0.00000 0.12496 0.12584 -0.37712 D32 -0.60259 0.00155 0.00000 0.15868 0.15886 -0.44373 D33 1.45488 0.00124 0.00000 0.14915 0.15094 1.60582 D34 -2.62930 0.00152 0.00000 0.13485 0.13483 -2.49447 D35 -2.62343 0.00031 0.00000 0.16026 0.16005 -2.46338 D36 -0.56595 -0.00001 0.00000 0.15073 0.15212 -0.41383 D37 1.63305 0.00028 0.00000 0.13643 0.13601 1.76907 D38 1.26738 0.00177 0.00000 0.10893 0.10848 1.37586 D39 -2.95541 0.00110 0.00000 0.10970 0.11098 -2.84443 D40 -0.91440 -0.00036 0.00000 0.09969 0.10118 -0.81322 D41 -2.60391 -0.00222 0.00000 -0.10437 -0.10392 -2.70783 D42 0.95177 -0.00096 0.00000 -0.09804 -0.09853 0.85324 D43 -0.84920 -0.00167 0.00000 -0.09812 -0.09765 -0.94685 D44 1.64299 -0.00224 0.00000 -0.13462 -0.13396 1.50903 D45 -1.08451 -0.00098 0.00000 -0.12829 -0.12857 -1.21308 D46 -2.88549 -0.00169 0.00000 -0.12837 -0.12769 -3.01318 D47 -0.40428 -0.00117 0.00000 -0.12099 -0.12036 -0.52463 D48 -3.13178 0.00008 0.00000 -0.11467 -0.11497 3.03644 D49 1.35043 -0.00062 0.00000 -0.11475 -0.11409 1.23635 D50 -0.04833 -0.00065 0.00000 0.04171 0.04099 -0.00733 D51 3.05234 0.00092 0.00000 0.07927 0.07821 3.13055 D52 0.04050 -0.00059 0.00000 -0.04726 -0.04668 -0.00617 D53 -3.13484 0.00171 0.00000 -0.02533 -0.02449 3.12386 D54 0.19059 -0.00042 0.00000 -0.17400 -0.17657 0.01402 D55 1.97438 -0.00039 0.00000 -0.01929 -0.02179 1.95259 D56 -2.59657 0.00053 0.00000 -0.05515 -0.05567 -2.65224 D57 0.03780 0.00164 0.00000 -0.01983 -0.01920 0.01861 D58 -1.11520 -0.00245 0.00000 -0.06711 -0.06909 -1.18429 D59 0.59704 -0.00153 0.00000 -0.10297 -0.10298 0.49406 D60 -3.05178 -0.00043 0.00000 -0.06766 -0.06650 -3.11828 D61 -0.66145 0.00003 0.00000 0.02261 0.02350 -0.63794 D62 2.64839 -0.00125 0.00000 0.02717 0.02827 2.67666 D63 2.90396 0.00168 0.00000 0.03187 0.03200 2.93595 D64 -0.06939 0.00041 0.00000 0.03642 0.03677 -0.03263 D65 1.13406 0.00246 0.00000 0.02821 0.02630 1.16037 D66 -1.83928 0.00119 0.00000 0.03276 0.03107 -1.80821 D67 1.32440 -0.00189 0.00000 -0.09298 -0.09233 1.23207 D68 -0.90071 -0.00191 0.00000 -0.10401 -0.10211 -1.00283 D69 -3.05776 -0.00037 0.00000 -0.07759 -0.07719 -3.13495 D70 -2.86811 -0.00108 0.00000 -0.10716 -0.10705 -2.97515 D71 1.18997 -0.00109 0.00000 -0.11819 -0.11683 1.07313 D72 -0.96708 0.00044 0.00000 -0.09177 -0.09191 -1.05898 D73 -0.73615 0.00053 0.00000 -0.11101 -0.11001 -0.84616 D74 -2.96126 0.00051 0.00000 -0.12204 -0.11980 -3.08106 D75 1.16488 0.00205 0.00000 -0.09562 -0.09487 1.07001 D76 -0.31078 0.00120 0.00000 0.12473 0.12434 -0.18644 D77 1.56328 -0.00066 0.00000 0.10498 0.10246 1.66573 D78 -2.02498 -0.00143 0.00000 0.07354 0.07235 -1.95263 D79 1.70192 0.00064 0.00000 0.04207 0.04270 1.74462 D80 -2.70720 -0.00122 0.00000 0.02232 0.02081 -2.68640 D81 -0.01228 -0.00200 0.00000 -0.00913 -0.00929 -0.02157 D82 -2.00063 0.00182 0.00000 0.08659 0.08782 -1.91280 D83 -0.12656 -0.00004 0.00000 0.06684 0.06594 -0.06063 D84 2.56836 -0.00082 0.00000 0.03540 0.03583 2.60419 D85 -1.65064 0.00169 0.00000 0.12168 0.12363 -1.52701 D86 2.00852 0.00181 0.00000 0.14873 0.14943 2.15795 D87 -1.96602 0.00442 0.00000 0.03013 0.03093 -1.93509 D88 1.21828 0.00149 0.00000 0.00222 0.00280 1.22108 D89 -0.01694 0.00171 0.00000 0.03523 0.03485 0.01791 D90 -3.11583 -0.00123 0.00000 0.00733 0.00672 -3.10910 D91 2.67997 0.00179 0.00000 0.01962 0.02054 2.70050 D92 -0.41892 -0.00114 0.00000 -0.00829 -0.00759 -0.42651 Item Value Threshold Converged? Maximum Force 0.018430 0.000450 NO RMS Force 0.003943 0.000300 NO Maximum Displacement 0.307502 0.001800 NO RMS Displacement 0.081227 0.001200 NO Predicted change in Energy=-6.713900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172390 -0.670834 0.373491 2 1 0 -2.070310 -1.259988 0.615610 3 6 0 -0.004067 -1.299623 -0.066117 4 1 0 0.010884 -2.393081 -0.207146 5 6 0 1.336798 -0.637542 0.049726 6 1 0 1.911427 -1.115548 0.891246 7 1 0 1.939503 -0.822163 -0.881048 8 6 0 1.232069 0.859981 0.304338 9 1 0 1.314834 1.037644 1.415177 10 8 0 -2.316290 0.234250 -2.684911 11 1 0 2.076122 1.414664 -0.181283 12 1 0 -0.146939 2.478028 -0.384278 13 6 0 -1.645104 -0.986931 -2.476923 14 6 0 -0.096024 1.407848 -0.125427 15 6 0 -1.242138 0.724595 0.304345 16 1 0 -2.205969 1.241732 0.422400 17 6 0 -0.218769 -0.709130 -2.153829 18 1 0 0.543544 -1.451209 -2.404070 19 6 0 -0.064661 0.690922 -2.149849 20 1 0 0.871729 1.218867 -2.349936 21 6 0 -1.387911 1.275402 -2.500125 22 8 0 -1.808290 2.408671 -2.664250 23 8 0 -2.321560 -1.995143 -2.589700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100901 0.000000 3 C 1.397716 2.176162 0.000000 4 H 2.168735 2.508425 1.102616 0.000000 5 C 2.530209 3.509423 1.499897 2.214937 0.000000 6 H 3.158444 3.993879 2.149313 2.539807 1.125542 7 H 3.358668 4.302357 2.160913 2.577110 1.124135 8 C 2.851245 3.936606 2.515782 3.512167 1.522620 9 H 3.192224 4.168647 3.065380 4.012741 2.161293 10 O 3.388437 3.631349 3.815393 4.296269 4.645785 11 H 3.899988 4.998170 3.421667 4.331835 2.193516 12 H 3.397218 4.321098 3.793717 4.876882 3.478018 13 C 2.906585 3.133548 2.933047 3.141885 3.923999 14 C 2.393408 3.400631 2.709682 3.803310 2.503453 15 C 1.398881 2.172861 2.401567 3.398763 2.927654 16 H 2.174531 2.512834 3.397868 4.303792 4.027624 17 C 2.701519 3.376602 2.180211 2.584184 2.698253 18 H 3.356824 3.998409 2.406010 2.448944 2.704149 19 C 3.073872 3.934011 2.882339 3.645665 2.926950 20 H 3.894413 4.857446 3.510790 4.287047 3.069352 21 C 3.477349 4.074516 3.803969 4.546663 4.193464 22 O 4.372138 4.928001 4.874111 5.692413 5.151374 23 O 3.443093 3.298120 3.496139 3.357858 4.710970 6 7 8 9 10 6 H 0.000000 7 H 1.796633 0.000000 8 C 2.169955 2.176054 0.000000 9 H 2.294921 3.020223 1.127997 0.000000 10 O 5.699513 4.741487 4.681666 5.535452 0.000000 11 H 2.753074 2.347707 1.120681 1.808421 5.191803 12 H 4.333315 3.935896 2.234710 2.729382 3.877310 13 C 4.900002 3.927260 4.407337 5.292314 1.408912 14 C 3.380978 3.112440 1.499562 2.121564 3.585787 15 C 3.698047 3.731013 2.477908 2.805362 3.214015 16 H 4.767550 4.810777 3.461181 3.663784 3.268421 17 C 3.738368 2.508164 3.257242 4.259221 2.360425 18 H 3.583697 2.159628 3.626450 4.623411 3.331410 19 C 4.051730 2.813530 2.780849 3.838311 2.358956 20 H 4.127436 2.731955 2.702557 3.795426 3.353378 21 C 5.301290 4.253572 3.860296 4.763502 1.407135 22 O 6.236823 5.259662 4.522691 5.317456 2.233069 23 O 5.550572 4.738357 5.399580 6.201629 2.231432 11 12 13 14 15 11 H 0.000000 12 H 2.472641 0.000000 13 C 4.988502 4.316202 0.000000 14 C 2.172875 1.102216 3.696505 0.000000 15 C 3.423869 2.179034 3.290464 1.401826 0.000000 16 H 4.327891 2.533527 3.699674 2.186225 1.100154 17 C 3.697021 3.646155 1.488621 2.934463 3.024148 18 H 3.937360 4.471602 2.238536 3.711531 3.906187 19 C 2.997000 2.513515 2.328083 2.147848 2.722252 20 H 2.488364 2.546955 3.349048 2.433248 3.428986 21 C 4.170845 2.731873 2.277024 2.706604 2.861764 22 O 4.716125 2.821909 3.404678 3.221664 3.459652 23 O 6.063569 5.440783 1.219345 4.754577 4.115534 16 17 18 19 20 16 H 0.000000 17 C 3.793650 0.000000 18 H 4.775007 1.092897 0.000000 19 C 3.391911 1.408514 2.241264 0.000000 20 H 4.142293 2.223695 2.690714 1.093429 0.000000 21 C 3.035047 2.329202 3.342776 1.488389 2.265331 22 O 3.323748 3.536635 4.527415 2.501102 2.949055 23 O 4.423061 2.503106 2.922182 3.535818 4.537008 21 22 23 21 C 0.000000 22 O 1.219817 0.000000 23 O 3.402380 4.434251 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890793 0.870804 1.371693 2 1 0 -0.468888 1.528885 2.146877 3 6 0 -1.366558 1.399976 0.168682 4 1 0 -1.287381 2.482746 -0.023933 5 6 0 -2.350780 0.655159 -0.683518 6 1 0 -3.365382 1.129917 -0.573824 7 1 0 -2.076310 0.758029 -1.768765 8 6 0 -2.447411 -0.819388 -0.316439 9 1 0 -3.318532 -0.953418 0.387523 10 8 0 2.146208 -0.088497 0.215028 11 1 0 -2.654118 -1.450152 -1.219399 12 1 0 -0.985679 -2.369883 0.356786 13 6 0 1.522599 1.092848 -0.232823 14 6 0 -1.224803 -1.295228 0.409847 15 6 0 -0.774211 -0.518491 1.486306 16 1 0 -0.201739 -0.964156 2.313346 17 6 0 0.322915 0.734414 -1.037979 18 1 0 -0.018840 1.412029 -1.824404 19 6 0 0.234199 -0.671302 -1.037662 20 1 0 -0.245490 -1.269113 -1.817475 21 6 0 1.395519 -1.180484 -0.258322 22 8 0 1.815893 -2.289101 0.028399 23 8 0 2.050187 2.138256 0.107142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595795 0.8620210 0.6556393 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1122420683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.017136 0.001060 -0.007165 Ang= -2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.486113206908E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005293944 0.000573536 -0.001123206 2 1 0.000452632 -0.000113388 -0.000699393 3 6 0.000932967 0.003719090 -0.001435483 4 1 -0.000021695 0.000635628 0.000566207 5 6 -0.003347074 -0.000689051 0.000861373 6 1 -0.002012024 0.000073375 0.000179842 7 1 -0.000061449 -0.000645793 0.000916926 8 6 -0.006708465 0.000301773 -0.001477390 9 1 0.000905194 0.001270158 -0.001143616 10 8 -0.000801495 -0.000256870 0.000179306 11 1 -0.001278553 -0.001750248 -0.001205602 12 1 0.000383036 -0.000275071 0.001774350 13 6 -0.000174966 0.000671715 0.002020919 14 6 0.000309460 -0.003167322 0.003562106 15 6 0.005979014 -0.000579293 -0.002553106 16 1 0.000613008 0.000243191 0.000169992 17 6 0.000048767 -0.001851147 0.000744624 18 1 0.000625060 0.000290038 0.000533464 19 6 0.000202031 0.000355487 0.000600204 20 1 -0.001171786 0.001236918 0.001111922 21 6 0.001860627 -0.000480373 -0.002611567 22 8 -0.001021593 0.002818726 0.000029487 23 8 -0.001006640 -0.002381079 -0.001001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.006708465 RMS 0.001841178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006790762 RMS 0.001185321 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 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 --- -0.05952 0.00103 0.00307 0.01227 0.01427 Eigenvalues --- 0.01632 0.01795 0.02023 0.02400 0.02888 Eigenvalues --- 0.03255 0.03429 0.03572 0.03756 0.04037 Eigenvalues --- 0.04306 0.04695 0.05128 0.05221 0.05837 Eigenvalues --- 0.06209 0.06403 0.07073 0.07452 0.07693 Eigenvalues --- 0.08513 0.08639 0.09038 0.09605 0.10274 Eigenvalues --- 0.10981 0.11426 0.13100 0.14436 0.15688 Eigenvalues --- 0.15879 0.18711 0.20408 0.25000 0.25018 Eigenvalues --- 0.25797 0.27421 0.29978 0.30636 0.31295 Eigenvalues --- 0.31413 0.31431 0.31838 0.32520 0.32685 Eigenvalues --- 0.32741 0.32989 0.33865 0.34051 0.34083 Eigenvalues --- 0.34955 0.36465 0.41971 0.42252 0.50495 Eigenvalues --- 0.55856 0.96210 1.005711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D91 D56 D84 1 0.48021 0.44501 0.19229 -0.18768 0.18430 D92 D80 D2 D59 D11 1 0.18428 -0.17578 -0.15659 -0.15310 0.14596 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00308 -0.00270 0.00082 -0.05952 2 R2 0.06080 -0.11086 -0.00083 0.00103 3 R3 -0.03698 0.04728 -0.00287 0.00307 4 R4 0.00759 -0.00782 0.00021 0.01227 5 R5 0.03304 -0.03560 -0.00005 0.01427 6 R6 -0.30934 0.48021 0.00033 0.01632 7 R7 -0.00299 -0.00141 0.00020 0.01795 8 R8 -0.00207 -0.00010 0.00005 0.02023 9 R9 0.01038 -0.02275 -0.00002 0.02400 10 R10 -0.00302 -0.00616 -0.00027 0.02888 11 R11 0.00584 -0.00470 -0.00062 0.03255 12 R12 0.00896 -0.02644 -0.00032 0.03429 13 R13 0.00178 -0.02291 -0.00091 0.03572 14 R14 0.00137 -0.02322 0.00068 0.03756 15 R15 0.24032 0.06321 0.00104 0.04037 16 R16 0.00769 -0.00641 -0.00041 0.04306 17 R17 0.00691 -0.02829 0.00103 0.04695 18 R18 0.00079 -0.01461 -0.00051 0.05128 19 R19 0.05586 -0.11052 0.00011 0.05221 20 R20 -0.28049 0.44501 -0.00050 0.05837 21 R21 -0.00289 -0.00336 0.00013 0.06209 22 R22 0.01351 -0.01353 -0.00018 0.06403 23 R23 0.06133 -0.13956 -0.00018 0.07073 24 R24 0.00417 -0.00708 0.00028 0.07452 25 R25 0.00549 -0.02453 0.00031 0.07693 26 R26 0.00068 -0.01366 0.00157 0.08513 27 A1 -0.00703 0.00440 0.00064 0.08639 28 A2 0.02928 -0.03395 0.00051 0.09038 29 A3 -0.01882 0.02669 -0.00171 0.09605 30 A4 -0.01585 0.00678 -0.00034 0.10274 31 A5 -0.04617 0.01853 0.00076 0.10981 32 A6 0.08146 -0.06134 -0.00117 0.11426 33 A7 0.00439 0.01295 -0.00036 0.13100 34 A8 0.02345 0.00312 -0.00021 0.14436 35 A9 0.06908 -0.05690 0.00004 0.15688 36 A10 0.00444 -0.01157 0.00070 0.15879 37 A11 -0.00577 0.00828 -0.00108 0.18711 38 A12 -0.01095 0.00895 0.00060 0.20408 39 A13 0.00628 -0.01442 -0.00008 0.25000 40 A14 -0.00197 0.00444 0.00032 0.25018 41 A15 0.00903 0.00275 -0.00218 0.25797 42 A16 0.00307 -0.00493 0.00048 0.27421 43 A17 0.02482 -0.01900 0.00043 0.29978 44 A18 -0.02918 0.02780 0.00012 0.30636 45 A19 -0.00360 0.00092 0.00006 0.31295 46 A20 0.01531 -0.00834 0.00080 0.31413 47 A21 -0.00935 0.00256 0.00003 0.31431 48 A22 0.01037 -0.02772 0.00242 0.31838 49 A23 -0.05466 0.03953 -0.00364 0.32520 50 A24 0.00454 -0.00172 0.00023 0.32685 51 A25 -0.00014 -0.00210 -0.00157 0.32741 52 A26 -0.00438 0.00370 0.00017 0.32989 53 A27 -0.00524 0.00710 -0.00177 0.33865 54 A28 -0.05133 0.02234 0.00014 0.34051 55 A29 0.07462 -0.03537 0.00062 0.34083 56 A30 -0.01950 0.01629 0.00060 0.34955 57 A31 0.03697 -0.01065 -0.00073 0.36465 58 A32 0.06821 -0.06164 0.00227 0.41971 59 A33 -0.02110 0.02299 0.00001 0.42252 60 A34 0.03134 -0.03080 -0.00269 0.50495 61 A35 -0.00632 0.00624 -0.01175 0.55856 62 A36 0.07819 -0.07025 0.00033 0.96210 63 A37 0.10668 -0.09826 0.00547 1.00571 64 A38 0.00341 -0.00884 0.000001000.00000 65 A39 -0.03137 0.02832 0.000001000.00000 66 A40 -0.01099 0.01791 0.000001000.00000 67 A41 -0.05677 0.04680 0.000001000.00000 68 A42 0.00996 -0.01166 0.000001000.00000 69 A43 0.10207 -0.09533 0.000001000.00000 70 A44 0.08274 -0.05212 0.000001000.00000 71 A45 -0.07260 0.05238 0.000001000.00000 72 A46 -0.00611 0.00958 0.000001000.00000 73 A47 -0.01662 0.01750 0.000001000.00000 74 A48 -0.09856 0.06942 0.000001000.00000 75 A49 0.00229 0.00177 0.000001000.00000 76 A50 0.00040 -0.00292 0.000001000.00000 77 A51 -0.00278 0.00124 0.000001000.00000 78 D1 -0.00229 -0.02123 0.000001000.00000 79 D2 0.19703 -0.15659 0.000001000.00000 80 D3 0.07142 -0.05351 0.000001000.00000 81 D4 -0.02824 0.00130 0.000001000.00000 82 D5 0.17109 -0.13405 0.000001000.00000 83 D6 0.04548 -0.03098 0.000001000.00000 84 D7 -0.02857 0.01406 0.000001000.00000 85 D8 -0.00413 0.00476 0.000001000.00000 86 D9 -0.00631 -0.00461 0.000001000.00000 87 D10 0.01813 -0.01391 0.000001000.00000 88 D11 -0.16412 0.14596 0.000001000.00000 89 D12 -0.15725 0.12661 0.000001000.00000 90 D13 -0.15750 0.14252 0.000001000.00000 91 D14 0.03088 0.01692 0.000001000.00000 92 D15 0.03776 -0.00242 0.000001000.00000 93 D16 0.03750 0.01348 0.000001000.00000 94 D17 -0.03049 0.04015 0.000001000.00000 95 D18 -0.02362 0.02081 0.000001000.00000 96 D19 -0.02388 0.03672 0.000001000.00000 97 D20 -0.05311 0.01845 0.000001000.00000 98 D21 -0.05920 0.02447 0.000001000.00000 99 D22 -0.03322 0.00722 0.000001000.00000 100 D23 -0.04560 0.01173 0.000001000.00000 101 D24 -0.05170 0.01775 0.000001000.00000 102 D25 -0.02572 0.00050 0.000001000.00000 103 D26 -0.02529 0.01461 0.000001000.00000 104 D27 -0.03138 0.02062 0.000001000.00000 105 D28 -0.00540 0.00338 0.000001000.00000 106 D29 0.00478 -0.02563 0.000001000.00000 107 D30 0.01655 -0.03844 0.000001000.00000 108 D31 0.00110 -0.02852 0.000001000.00000 109 D32 0.00776 -0.01996 0.000001000.00000 110 D33 0.01953 -0.03277 0.000001000.00000 111 D34 0.00408 -0.02286 0.000001000.00000 112 D35 -0.00370 -0.00671 0.000001000.00000 113 D36 0.00807 -0.01952 0.000001000.00000 114 D37 -0.00738 -0.00960 0.000001000.00000 115 D38 -0.01458 -0.00557 0.000001000.00000 116 D39 0.00078 -0.02155 0.000001000.00000 117 D40 0.01202 -0.02964 0.000001000.00000 118 D41 -0.03521 0.01148 0.000001000.00000 119 D42 0.15509 -0.10406 0.000001000.00000 120 D43 0.04782 -0.01885 0.000001000.00000 121 D44 -0.03206 0.00704 0.000001000.00000 122 D45 0.15824 -0.10850 0.000001000.00000 123 D46 0.05097 -0.02329 0.000001000.00000 124 D47 -0.03173 0.00946 0.000001000.00000 125 D48 0.15856 -0.10608 0.000001000.00000 126 D49 0.05130 -0.02087 0.000001000.00000 127 D50 -0.00482 0.01759 0.000001000.00000 128 D51 -0.00048 -0.00964 0.000001000.00000 129 D52 0.00721 -0.02233 0.000001000.00000 130 D53 0.00104 -0.01594 0.000001000.00000 131 D54 0.10183 -0.06900 0.000001000.00000 132 D55 0.03271 -0.03768 0.000001000.00000 133 D56 0.19648 -0.18768 0.000001000.00000 134 D57 0.00006 -0.00506 0.000001000.00000 135 D58 0.02718 -0.00311 0.000001000.00000 136 D59 0.19095 -0.15310 0.000001000.00000 137 D60 -0.00547 0.02951 0.000001000.00000 138 D61 -0.15707 0.12290 0.000001000.00000 139 D62 -0.18563 0.13613 0.000001000.00000 140 D63 0.03579 0.00607 0.000001000.00000 141 D64 0.00723 0.01929 0.000001000.00000 142 D65 -0.04605 0.05330 0.000001000.00000 143 D66 -0.07461 0.06653 0.000001000.00000 144 D67 -0.02621 -0.00034 0.000001000.00000 145 D68 0.00322 -0.01008 0.000001000.00000 146 D69 0.00263 -0.01345 0.000001000.00000 147 D70 -0.00921 -0.00219 0.000001000.00000 148 D71 0.02023 -0.01192 0.000001000.00000 149 D72 0.01963 -0.01530 0.000001000.00000 150 D73 -0.00653 -0.00076 0.000001000.00000 151 D74 0.02290 -0.01049 0.000001000.00000 152 D75 0.02231 -0.01387 0.000001000.00000 153 D76 0.01426 0.00764 0.000001000.00000 154 D77 0.11864 -0.10059 0.000001000.00000 155 D78 -0.08022 0.06681 0.000001000.00000 156 D79 0.09877 -0.06755 0.000001000.00000 157 D80 0.20315 -0.17578 0.000001000.00000 158 D81 0.00429 -0.00838 0.000001000.00000 159 D82 -0.10604 0.12513 0.000001000.00000 160 D83 -0.00166 0.01690 0.000001000.00000 161 D84 -0.20052 0.18430 0.000001000.00000 162 D85 -0.12001 0.08170 0.000001000.00000 163 D86 0.10741 -0.10924 0.000001000.00000 164 D87 -0.04651 0.04867 0.000001000.00000 165 D88 -0.03877 0.04066 0.000001000.00000 166 D89 -0.00729 0.01941 0.000001000.00000 167 D90 0.00045 0.01140 0.000001000.00000 168 D91 -0.21753 0.19229 0.000001000.00000 169 D92 -0.20980 0.18428 0.000001000.00000 RFO step: Lambda0=1.141099480D-05 Lambda=-2.34990552D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03981256 RMS(Int)= 0.00216045 Iteration 2 RMS(Cart)= 0.00247036 RMS(Int)= 0.00046201 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00046200 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08040 -0.00046 0.00000 -0.00043 -0.00043 2.07997 R2 2.64130 -0.00604 0.00000 -0.01299 -0.01297 2.62833 R3 2.64350 -0.00185 0.00000 -0.00322 -0.00319 2.64031 R4 2.08364 -0.00070 0.00000 -0.00145 -0.00145 2.08220 R5 2.83439 -0.00618 0.00000 -0.02371 -0.02351 2.81088 R6 4.12000 -0.00160 0.00000 -0.01753 -0.01770 4.10230 R7 2.12697 -0.00092 0.00000 -0.00149 -0.00149 2.12548 R8 2.12431 -0.00069 0.00000 -0.00278 -0.00278 2.12152 R9 2.87733 -0.00105 0.00000 -0.00143 -0.00098 2.87636 R10 2.13161 -0.00086 0.00000 -0.00308 -0.00308 2.12853 R11 2.11778 -0.00101 0.00000 -0.00207 -0.00171 2.11607 R12 2.83376 -0.00650 0.00000 -0.02459 -0.02527 2.80849 R13 2.66246 0.00115 0.00000 0.00071 0.00102 2.66348 R14 2.65910 0.00160 0.00000 0.00092 0.00119 2.66029 R15 4.70233 -0.00084 0.00000 -0.22080 -0.22062 4.48171 R16 2.08289 -0.00070 0.00000 -0.00034 -0.00034 2.08254 R17 2.81309 0.00106 0.00000 -0.00017 -0.00024 2.81285 R18 2.30423 0.00262 0.00000 0.00230 0.00230 2.30652 R19 2.64907 -0.00679 0.00000 -0.01496 -0.01496 2.63411 R20 4.05884 0.00034 0.00000 -0.00962 -0.00942 4.04942 R21 2.07899 -0.00040 0.00000 0.00038 0.00038 2.07937 R22 2.06528 0.00012 0.00000 -0.00007 -0.00007 2.06521 R23 2.66170 0.00110 0.00000 0.00325 0.00248 2.66418 R24 2.06628 -0.00112 0.00000 -0.00276 -0.00310 2.06318 R25 2.81265 0.00077 0.00000 -0.00144 -0.00157 2.81107 R26 2.30512 0.00297 0.00000 0.00242 0.00242 2.30754 A1 2.10619 -0.00088 0.00000 -0.00413 -0.00399 2.10220 A2 2.09907 0.00012 0.00000 0.00164 0.00181 2.10087 A3 2.06563 0.00080 0.00000 0.00097 0.00061 2.06624 A4 2.09174 0.00060 0.00000 0.00262 0.00255 2.09429 A5 2.12278 -0.00108 0.00000 -0.00975 -0.01014 2.11264 A6 1.66796 -0.00043 0.00000 -0.01292 -0.01236 1.65561 A7 2.02140 0.00028 0.00000 -0.00016 0.00011 2.02150 A8 1.71879 -0.00028 0.00000 0.01161 0.01151 1.73029 A9 1.61325 0.00130 0.00000 0.02420 0.02346 1.63671 A10 1.90359 -0.00068 0.00000 -0.01542 -0.01456 1.88903 A11 1.92075 -0.00026 0.00000 -0.00714 -0.00714 1.91361 A12 1.96662 0.00000 0.00000 0.01446 0.01290 1.97952 A13 1.84999 0.00022 0.00000 0.00303 0.00270 1.85269 A14 1.90475 0.00034 0.00000 0.00460 0.00478 1.90954 A15 1.91438 0.00039 0.00000 -0.00024 0.00061 1.91499 A16 1.89076 0.00000 0.00000 0.01804 0.01790 1.90866 A17 1.94178 -0.00027 0.00000 -0.01926 -0.01767 1.92411 A18 1.95231 0.00077 0.00000 0.01339 0.01182 1.96413 A19 1.86870 -0.00008 0.00000 -0.00908 -0.00933 1.85937 A20 1.86468 -0.00042 0.00000 0.00692 0.00718 1.87186 A21 1.94123 -0.00005 0.00000 -0.00900 -0.00935 1.93188 A22 1.88350 0.00050 0.00000 0.00142 0.00135 1.88485 A23 1.54496 0.00039 0.00000 0.07079 0.07081 1.61577 A24 1.90365 -0.00045 0.00000 -0.00037 -0.00075 1.90290 A25 2.02499 0.00059 0.00000 0.00064 0.00080 2.02578 A26 2.35454 -0.00014 0.00000 -0.00031 -0.00015 2.35439 A27 2.05212 0.00017 0.00000 -0.00839 -0.00822 2.04390 A28 2.04672 -0.00100 0.00000 0.00919 0.00901 2.05574 A29 1.70645 0.00082 0.00000 -0.01507 -0.01576 1.69070 A30 2.10304 0.00069 0.00000 -0.00705 -0.00713 2.09591 A31 1.67439 0.00009 0.00000 0.02951 0.02996 1.70435 A32 1.70945 -0.00054 0.00000 -0.00051 -0.00020 1.70925 A33 2.04945 0.00069 0.00000 0.00782 0.00745 2.05690 A34 2.10282 0.00017 0.00000 -0.00043 -0.00023 2.10259 A35 2.11773 -0.00080 0.00000 -0.00838 -0.00819 2.10954 A36 1.82518 0.00034 0.00000 -0.02277 -0.02249 1.80269 A37 1.53745 -0.00016 0.00000 -0.00682 -0.00671 1.53075 A38 1.82940 -0.00043 0.00000 0.01330 0.01292 1.84232 A39 2.08509 0.00014 0.00000 0.00970 0.00976 2.09486 A40 1.86601 0.00015 0.00000 -0.00143 -0.00131 1.86470 A41 2.21336 -0.00015 0.00000 -0.00033 -0.00059 2.21277 A42 1.91012 -0.00087 0.00000 -0.01067 -0.01045 1.89967 A43 1.59461 -0.00017 0.00000 -0.00685 -0.00668 1.58793 A44 1.64863 0.00109 0.00000 0.02071 0.02069 1.66932 A45 2.18110 0.00027 0.00000 0.01172 0.01084 2.19194 A46 1.86753 0.00035 0.00000 0.00126 0.00124 1.86877 A47 2.12785 -0.00065 0.00000 -0.01472 -0.01384 2.11402 A48 1.86817 -0.00090 0.00000 0.00785 0.00620 1.87437 A49 1.90383 -0.00057 0.00000 -0.00167 -0.00214 1.90169 A50 2.02904 0.00042 0.00000 0.00233 0.00252 2.03155 A51 2.35024 0.00016 0.00000 -0.00083 -0.00063 2.34961 D1 0.03812 -0.00038 0.00000 -0.03209 -0.03207 0.00605 D2 -2.76441 0.00027 0.00000 -0.00680 -0.00717 -2.77158 D3 1.83765 -0.00083 0.00000 -0.02573 -0.02552 1.81212 D4 -2.93610 -0.00071 0.00000 -0.02194 -0.02194 -2.95805 D5 0.54455 -0.00006 0.00000 0.00336 0.00296 0.54751 D6 -1.13658 -0.00116 0.00000 -0.01558 -0.01539 -1.15197 D7 -3.04376 -0.00014 0.00000 0.03806 0.03790 -3.00586 D8 -0.07363 0.00014 0.00000 0.03087 0.03092 -0.04271 D9 -0.06882 0.00009 0.00000 0.02738 0.02720 -0.04162 D10 2.90131 0.00037 0.00000 0.02019 0.02022 2.92153 D11 1.83653 -0.00041 0.00000 -0.06611 -0.06592 1.77061 D12 -2.42410 -0.00068 0.00000 -0.07531 -0.07478 -2.49889 D13 -0.28149 -0.00037 0.00000 -0.07069 -0.07018 -0.35167 D14 -0.97884 0.00013 0.00000 -0.04238 -0.04255 -1.02140 D15 1.04371 -0.00013 0.00000 -0.05158 -0.05142 0.99229 D16 -3.09686 0.00018 0.00000 -0.04696 -0.04682 3.13951 D17 -2.73520 -0.00025 0.00000 -0.06745 -0.06731 -2.80251 D18 -0.71264 -0.00051 0.00000 -0.07665 -0.07618 -0.78882 D19 1.42997 -0.00020 0.00000 -0.07203 -0.07158 1.35840 D20 -0.79711 -0.00067 0.00000 0.00154 0.00187 -0.79524 D21 -2.89137 -0.00081 0.00000 -0.00409 -0.00417 -2.89554 D22 1.16320 -0.00054 0.00000 -0.00380 -0.00355 1.15966 D23 1.32067 -0.00022 0.00000 0.00360 0.00389 1.32456 D24 -0.77360 -0.00035 0.00000 -0.00203 -0.00215 -0.77575 D25 -3.00220 -0.00008 0.00000 -0.00173 -0.00153 -3.00373 D26 -2.92825 0.00028 0.00000 0.00940 0.01030 -2.91795 D27 1.26067 0.00014 0.00000 0.00378 0.00426 1.26493 D28 -0.96794 0.00041 0.00000 0.00407 0.00489 -0.96305 D29 1.67362 0.00031 0.00000 0.12331 0.12381 1.79744 D30 -2.56001 0.00006 0.00000 0.11219 0.11301 -2.44700 D31 -0.37712 0.00036 0.00000 0.09577 0.09615 -0.28097 D32 -0.44373 0.00093 0.00000 0.13012 0.13040 -0.31333 D33 1.60582 0.00068 0.00000 0.11899 0.11959 1.72542 D34 -2.49447 0.00099 0.00000 0.10258 0.10274 -2.39173 D35 -2.46338 0.00026 0.00000 0.12402 0.12409 -2.33929 D36 -0.41383 0.00001 0.00000 0.11290 0.11329 -0.30054 D37 1.76907 0.00032 0.00000 0.09648 0.09643 1.86550 D38 1.37586 0.00064 0.00000 0.04247 0.04308 1.41894 D39 -2.84443 0.00044 0.00000 0.04805 0.04937 -2.79506 D40 -0.81322 -0.00013 0.00000 0.04620 0.04763 -0.76559 D41 -2.70783 -0.00090 0.00000 -0.09110 -0.09105 -2.79888 D42 0.85324 -0.00071 0.00000 -0.07414 -0.07412 0.77912 D43 -0.94685 -0.00029 0.00000 -0.06749 -0.06726 -1.01411 D44 1.50903 -0.00108 0.00000 -0.12482 -0.12447 1.38456 D45 -1.21308 -0.00089 0.00000 -0.10785 -0.10754 -1.32062 D46 -3.01318 -0.00047 0.00000 -0.10120 -0.10068 -3.11386 D47 -0.52463 -0.00071 0.00000 -0.11320 -0.11251 -0.63714 D48 3.03644 -0.00052 0.00000 -0.09623 -0.09558 2.94086 D49 1.23635 -0.00010 0.00000 -0.08958 -0.08872 1.14762 D50 -0.00733 -0.00019 0.00000 0.00815 0.00818 0.00085 D51 3.13055 0.00036 0.00000 -0.00171 -0.00177 3.12877 D52 -0.00617 -0.00017 0.00000 -0.02885 -0.02887 -0.03504 D53 3.12386 0.00044 0.00000 -0.04108 -0.04125 3.08261 D54 0.01402 -0.00059 0.00000 -0.06572 -0.06687 -0.05284 D55 1.95259 0.00021 0.00000 0.02120 0.02096 1.97355 D56 -2.65224 0.00027 0.00000 0.00262 0.00249 -2.64975 D57 0.01861 0.00048 0.00000 0.01657 0.01653 0.03513 D58 -1.18429 -0.00048 0.00000 0.03370 0.03358 -1.15071 D59 0.49406 -0.00042 0.00000 0.01512 0.01511 0.50917 D60 -3.11828 -0.00021 0.00000 0.02907 0.02915 -3.08913 D61 -0.63794 0.00011 0.00000 0.00448 0.00504 -0.63291 D62 2.67666 -0.00028 0.00000 0.01089 0.01121 2.68787 D63 2.93595 0.00045 0.00000 0.02214 0.02260 2.95855 D64 -0.03263 0.00006 0.00000 0.02855 0.02877 -0.00385 D65 1.16037 0.00050 0.00000 -0.01080 -0.01097 1.14940 D66 -1.80821 0.00011 0.00000 -0.00439 -0.00480 -1.81301 D67 1.23207 -0.00083 0.00000 0.00252 0.00249 1.23456 D68 -1.00283 -0.00078 0.00000 -0.00395 -0.00324 -1.00607 D69 -3.13495 -0.00020 0.00000 0.01000 0.00984 -3.12511 D70 -2.97515 -0.00048 0.00000 -0.00273 -0.00287 -2.97802 D71 1.07313 -0.00043 0.00000 -0.00920 -0.00860 1.06453 D72 -1.05898 0.00016 0.00000 0.00475 0.00448 -1.05450 D73 -0.84616 0.00014 0.00000 -0.00334 -0.00314 -0.84930 D74 -3.08106 0.00019 0.00000 -0.00981 -0.00887 -3.08993 D75 1.07001 0.00078 0.00000 0.00414 0.00421 1.07422 D76 -0.18644 0.00021 0.00000 0.00711 0.00693 -0.17951 D77 1.66573 -0.00060 0.00000 -0.00429 -0.00471 1.66103 D78 -1.95263 -0.00084 0.00000 -0.01269 -0.01287 -1.96550 D79 1.74462 0.00047 0.00000 -0.01328 -0.01331 1.73131 D80 -2.68640 -0.00034 0.00000 -0.02468 -0.02494 -2.71133 D81 -0.02157 -0.00057 0.00000 -0.03308 -0.03310 -0.05468 D82 -1.91280 0.00081 0.00000 0.00552 0.00560 -1.90720 D83 -0.06063 0.00000 0.00000 -0.00588 -0.00603 -0.06666 D84 2.60419 -0.00023 0.00000 -0.01428 -0.01420 2.59000 D85 -1.52701 0.00048 0.00000 0.04651 0.04719 -1.47982 D86 2.15795 0.00045 0.00000 0.05056 0.05131 2.20926 D87 -1.93509 0.00094 0.00000 0.04302 0.04272 -1.89237 D88 1.22108 0.00018 0.00000 0.05841 0.05827 1.27936 D89 0.01791 0.00047 0.00000 0.03939 0.03939 0.05730 D90 -3.10910 -0.00029 0.00000 0.05478 0.05494 -3.05417 D91 2.70050 0.00054 0.00000 0.03994 0.03964 2.74014 D92 -0.42651 -0.00022 0.00000 0.05533 0.05518 -0.37133 Item Value Threshold Converged? Maximum Force 0.006791 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.200442 0.001800 NO RMS Displacement 0.039563 0.001200 NO Predicted change in Energy=-1.578500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168030 -0.690846 0.345210 2 1 0 -2.072549 -1.284812 0.546540 3 6 0 0.000673 -1.310277 -0.084797 4 1 0 0.023535 -2.402074 -0.231530 5 6 0 1.323731 -0.650802 0.079914 6 1 0 1.838432 -1.111368 0.967626 7 1 0 1.971416 -0.877096 -0.808718 8 6 0 1.228573 0.855639 0.275813 9 1 0 1.383881 1.101176 1.364066 10 8 0 -2.321383 0.241651 -2.660230 11 1 0 2.047142 1.372058 -0.287352 12 1 0 -0.158801 2.478116 -0.322983 13 6 0 -1.642194 -0.975635 -2.451741 14 6 0 -0.099373 1.397874 -0.113161 15 6 0 -1.232978 0.704326 0.307450 16 1 0 -2.195137 1.221861 0.438560 17 6 0 -0.212319 -0.688716 -2.153821 18 1 0 0.557016 -1.422284 -2.407484 19 6 0 -0.070717 0.713944 -2.143745 20 1 0 0.854971 1.260489 -2.334510 21 6 0 -1.392699 1.288992 -2.510499 22 8 0 -1.807999 2.417422 -2.723214 23 8 0 -2.318704 -1.988227 -2.533952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100674 0.000000 3 C 1.390851 2.167368 0.000000 4 H 2.163506 2.499447 1.101850 0.000000 5 C 2.506164 3.486320 1.487455 2.203284 0.000000 6 H 3.098880 3.937407 2.127092 2.529377 1.124754 7 H 3.349979 4.284462 2.143720 2.540265 1.122662 8 C 2.853093 3.943632 2.515745 3.510300 1.522102 9 H 3.280497 4.278808 3.134896 4.082796 2.173037 10 O 3.351484 3.560250 3.799115 4.287949 4.646689 11 H 3.872084 4.972543 3.379939 4.282776 2.179488 12 H 3.392248 4.310236 3.799222 4.884451 3.485736 13 C 2.851118 3.044748 2.900590 3.120692 3.912992 14 C 2.390582 3.394913 2.710147 3.803777 2.501914 15 C 1.397193 2.172260 2.394656 3.393972 2.902569 16 H 2.173042 2.511991 3.392227 4.301678 4.002241 17 C 2.675546 3.332827 2.170844 2.585812 2.711173 18 H 3.329882 3.957243 2.391012 2.445274 2.714808 19 C 3.061442 3.903843 2.888223 3.657187 2.958323 20 H 3.883445 4.832120 3.521345 4.304437 3.114837 21 C 3.482142 4.053659 3.818601 4.563265 4.225166 22 O 4.414308 4.946495 4.912054 5.726303 5.203773 23 O 3.361075 3.169356 3.440565 3.310363 4.678498 6 7 8 9 10 6 H 0.000000 7 H 1.796654 0.000000 8 C 2.172476 2.174947 0.000000 9 H 2.293280 2.996622 1.126367 0.000000 10 O 5.682962 4.807059 4.647528 5.537393 0.000000 11 H 2.790329 2.310032 1.119776 1.800132 5.098272 12 H 4.305695 4.003899 2.217159 2.668701 3.891177 13 C 4.881112 3.970820 4.362846 5.294399 1.409451 14 C 3.349550 3.153958 1.486189 2.114301 3.572358 15 C 3.628518 3.743644 2.466401 2.849891 3.194654 16 H 4.689728 4.829233 3.447086 3.698716 3.252576 17 C 3.758676 2.571670 3.219367 4.257593 2.360124 18 H 3.623543 2.203136 3.583295 4.612607 3.334328 19 C 4.081328 2.912732 2.749998 3.817138 2.356972 20 H 4.182942 2.853727 2.667821 3.739598 3.351619 21 C 5.319707 4.348018 3.849986 4.770422 1.407763 22 O 6.274641 5.366853 4.544678 5.350370 2.236405 23 O 5.505608 4.755647 5.344673 6.200653 2.233452 11 12 13 14 15 11 H 0.000000 12 H 2.467958 0.000000 13 C 4.879287 4.319776 0.000000 14 C 2.153725 1.102034 3.671893 0.000000 15 C 3.399830 2.167403 3.256204 1.393910 0.000000 16 H 4.306558 2.510935 3.672680 2.174306 1.100355 17 C 3.582689 3.658368 1.488496 2.920772 3.006687 18 H 3.811008 4.480029 2.244544 3.694328 3.885540 19 C 2.892167 2.536776 2.327892 2.142860 2.712803 20 H 2.371619 2.560584 3.354076 2.421578 3.413035 21 C 4.096558 2.778803 2.279086 2.726129 2.882392 22 O 4.678495 2.912842 3.407935 3.281960 3.528494 23 O 5.949734 5.431555 1.220560 4.717133 4.062291 16 17 18 19 20 16 H 0.000000 17 C 3.781840 0.000000 18 H 4.760864 1.092860 0.000000 19 C 3.382224 1.409826 2.242115 0.000000 20 H 4.122448 2.229609 2.700254 1.091788 0.000000 21 C 3.057019 2.330632 3.341110 1.487557 2.254730 22 O 3.402361 3.538149 4.520655 2.501154 2.929334 23 O 4.376730 2.504014 2.933608 3.536586 4.546004 21 22 23 21 C 0.000000 22 O 1.221096 0.000000 23 O 3.405613 4.439187 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894312 0.890823 1.332078 2 1 0 -0.455411 1.580480 2.069115 3 6 0 -1.396350 1.372525 0.127757 4 1 0 -1.351066 2.450442 -0.096111 5 6 0 -2.384722 0.588139 -0.659886 6 1 0 -3.405223 1.025131 -0.479094 7 1 0 -2.180128 0.715735 -1.756350 8 6 0 -2.399316 -0.892913 -0.309076 9 1 0 -3.293402 -1.114248 0.339247 10 8 0 2.134765 -0.025447 0.228635 11 1 0 -2.517533 -1.509555 -1.236264 12 1 0 -0.950174 -2.386044 0.456654 13 6 0 1.469305 1.123056 -0.245343 14 6 0 -1.191101 -1.310696 0.448838 15 6 0 -0.762489 -0.490962 1.491581 16 1 0 -0.185088 -0.902964 2.332797 17 6 0 0.294697 0.702914 -1.057377 18 1 0 -0.071424 1.344963 -1.862406 19 6 0 0.251854 -0.705631 -1.015275 20 1 0 -0.211184 -1.349921 -1.765267 21 6 0 1.441120 -1.155855 -0.243414 22 8 0 1.927191 -2.243013 0.026586 23 8 0 1.944108 2.195659 0.092077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614897 0.8680842 0.6568417 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6495333859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.008556 -0.001074 -0.015310 Ang= 2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498935418797E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002768081 0.001049453 0.001254870 2 1 -0.000261986 0.000066397 0.000287217 3 6 -0.000698287 -0.001734035 -0.002055538 4 1 -0.000406520 -0.000473927 -0.000395465 5 6 0.003671868 0.000400941 0.001295098 6 1 -0.000269563 0.000474901 0.000934528 7 1 0.001060407 -0.000274513 -0.000206443 8 6 0.003618088 -0.001371049 -0.000617220 9 1 0.000446452 -0.000197627 0.000147892 10 8 -0.000948055 -0.000291199 -0.000705329 11 1 0.000778412 -0.000156977 -0.001263742 12 1 0.000293288 0.000356835 -0.000089628 13 6 -0.001506593 -0.000467426 0.001544016 14 6 -0.001586587 0.003293866 0.001136034 15 6 -0.003352242 -0.001169872 -0.000324387 16 1 -0.000132104 -0.000140574 0.000476539 17 6 0.001081433 -0.000576115 0.001208177 18 1 0.000426053 0.000445956 0.000015445 19 6 -0.000073740 -0.000343116 -0.000431060 20 1 0.000462767 0.000752879 0.000234356 21 6 0.000221741 0.000902004 -0.002420025 22 8 -0.000394676 -0.000442393 0.001228520 23 8 0.000337927 -0.000104409 -0.001253854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003671868 RMS 0.001223593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004414910 RMS 0.000724678 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 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 --- -0.05979 0.00139 0.00261 0.01253 0.01514 Eigenvalues --- 0.01710 0.01815 0.02039 0.02406 0.02823 Eigenvalues --- 0.03244 0.03424 0.03539 0.03731 0.03997 Eigenvalues --- 0.04320 0.04653 0.05081 0.05169 0.05831 Eigenvalues --- 0.06322 0.06362 0.07112 0.07434 0.07660 Eigenvalues --- 0.08517 0.08747 0.09061 0.09636 0.10320 Eigenvalues --- 0.11008 0.11411 0.13152 0.14420 0.15663 Eigenvalues --- 0.15862 0.18718 0.20477 0.24995 0.25013 Eigenvalues --- 0.25877 0.27435 0.29904 0.30637 0.31296 Eigenvalues --- 0.31417 0.31432 0.31797 0.32550 0.32686 Eigenvalues --- 0.32747 0.32989 0.33858 0.34051 0.34082 Eigenvalues --- 0.34967 0.36470 0.41986 0.42257 0.50558 Eigenvalues --- 0.56682 0.96210 1.008921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D91 D56 D84 1 0.47999 0.44288 0.18954 -0.18873 0.18407 D92 D80 D2 D11 D59 1 0.18285 -0.17660 -0.15463 0.15110 -0.15071 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00289 -0.00285 -0.00137 -0.05979 2 R2 0.06031 -0.11182 -0.00163 0.00139 3 R3 -0.03615 0.04744 -0.00057 0.00261 4 R4 0.00749 -0.00814 0.00013 0.01253 5 R5 0.03319 -0.03625 -0.00057 0.01514 6 R6 -0.29675 0.47999 -0.00068 0.01710 7 R7 -0.00271 -0.00173 0.00072 0.01815 8 R8 -0.00165 -0.00069 -0.00062 0.02039 9 R9 0.00931 -0.02201 0.00028 0.02406 10 R10 -0.00247 -0.00619 -0.00024 0.02823 11 R11 0.00459 -0.00532 0.00043 0.03244 12 R12 0.01340 -0.02903 -0.00067 0.03424 13 R13 0.00138 -0.02203 -0.00017 0.03539 14 R14 0.00107 -0.02299 -0.00017 0.03731 15 R15 0.27788 0.07831 -0.00038 0.03997 16 R16 0.00745 -0.00664 -0.00075 0.04320 17 R17 0.00643 -0.02810 -0.00037 0.04653 18 R18 0.00053 -0.01405 0.00020 0.05081 19 R19 0.05669 -0.11166 -0.00027 0.05169 20 R20 -0.26840 0.44288 0.00115 0.05831 21 R21 -0.00281 -0.00349 -0.00076 0.06322 22 R22 0.01301 -0.01342 -0.00067 0.06362 23 R23 0.06049 -0.13832 -0.00011 0.07112 24 R24 0.00410 -0.00789 0.00025 0.07434 25 R25 0.00553 -0.02421 -0.00042 0.07660 26 R26 0.00042 -0.01300 0.00111 0.08517 27 A1 -0.00628 0.00396 -0.00071 0.08747 28 A2 0.02870 -0.03371 0.00026 0.09061 29 A3 -0.01904 0.02689 -0.00072 0.09636 30 A4 -0.01672 0.00777 -0.00014 0.10320 31 A5 -0.04526 0.02025 0.00009 0.11008 32 A6 0.08266 -0.06054 0.00078 0.11411 33 A7 0.00231 0.01339 0.00030 0.13152 34 A8 0.01975 0.00181 0.00013 0.14420 35 A9 0.06514 -0.05771 -0.00004 0.15663 36 A10 0.00602 -0.01161 0.00041 0.15862 37 A11 -0.00366 0.00783 -0.00038 0.18718 38 A12 -0.01346 0.01006 -0.00027 0.20477 39 A13 0.00542 -0.01512 -0.00051 0.24995 40 A14 -0.00168 0.00407 -0.00013 0.25013 41 A15 0.00854 0.00285 0.00175 0.25877 42 A16 0.00080 -0.00559 -0.00036 0.27435 43 A17 0.02667 -0.01630 -0.00056 0.29904 44 A18 -0.02916 0.02609 0.00013 0.30637 45 A19 -0.00233 0.00102 -0.00021 0.31296 46 A20 0.01393 -0.00927 -0.00059 0.31417 47 A21 -0.00883 0.00282 -0.00049 0.31432 48 A22 0.00990 -0.02763 -0.00168 0.31797 49 A23 -0.06725 0.03717 0.00306 0.32550 50 A24 0.00462 -0.00176 -0.00027 0.32686 51 A25 -0.00037 -0.00226 0.00152 0.32747 52 A26 -0.00415 0.00354 -0.00061 0.32989 53 A27 -0.00522 0.00915 0.00259 0.33858 54 A28 -0.05131 0.01994 -0.00016 0.34051 55 A29 0.07692 -0.03290 -0.00019 0.34082 56 A30 -0.02021 0.01795 -0.00037 0.34967 57 A31 0.03053 -0.01281 0.00016 0.36470 58 A32 0.06710 -0.06079 -0.00236 0.41986 59 A33 -0.02111 0.02229 0.00066 0.42257 60 A34 0.03015 -0.03015 0.00397 0.50558 61 A35 -0.00530 0.00628 0.00505 0.56682 62 A36 0.08007 -0.06929 -0.00035 0.96210 63 A37 0.10550 -0.09726 -0.00084 1.00892 64 A38 0.00099 -0.01083 0.000001000.00000 65 A39 -0.03007 0.02596 0.000001000.00000 66 A40 -0.01022 0.01749 0.000001000.00000 67 A41 -0.05473 0.04665 0.000001000.00000 68 A42 0.01075 -0.01110 0.000001000.00000 69 A43 0.10081 -0.09423 0.000001000.00000 70 A44 0.07884 -0.05325 0.000001000.00000 71 A45 -0.07122 0.05160 0.000001000.00000 72 A46 -0.00681 0.00970 0.000001000.00000 73 A47 -0.01592 0.01838 0.000001000.00000 74 A48 -0.09230 0.06398 0.000001000.00000 75 A49 0.00313 0.00129 0.000001000.00000 76 A50 -0.00037 -0.00233 0.000001000.00000 77 A51 -0.00288 0.00120 0.000001000.00000 78 D1 0.00147 -0.01923 0.000001000.00000 79 D2 0.19213 -0.15463 0.000001000.00000 80 D3 0.07168 -0.05251 0.000001000.00000 81 D4 -0.02297 0.00237 0.000001000.00000 82 D5 0.16769 -0.13303 0.000001000.00000 83 D6 0.04724 -0.03091 0.000001000.00000 84 D7 -0.03254 0.01197 0.000001000.00000 85 D8 -0.00987 0.00290 0.000001000.00000 86 D9 -0.01180 -0.00565 0.000001000.00000 87 D10 0.01087 -0.01472 0.000001000.00000 88 D11 -0.14927 0.15110 0.000001000.00000 89 D12 -0.14146 0.13091 0.000001000.00000 90 D13 -0.14263 0.14760 0.000001000.00000 91 D14 0.03712 0.02225 0.000001000.00000 92 D15 0.04493 0.00207 0.000001000.00000 93 D16 0.04376 0.01875 0.000001000.00000 94 D17 -0.01863 0.04729 0.000001000.00000 95 D18 -0.01082 0.02711 0.000001000.00000 96 D19 -0.01199 0.04380 0.000001000.00000 97 D20 -0.05131 0.01978 0.000001000.00000 98 D21 -0.05403 0.02370 0.000001000.00000 99 D22 -0.03052 0.00764 0.000001000.00000 100 D23 -0.04477 0.01360 0.000001000.00000 101 D24 -0.04750 0.01751 0.000001000.00000 102 D25 -0.02398 0.00146 0.000001000.00000 103 D26 -0.02539 0.01526 0.000001000.00000 104 D27 -0.02811 0.01917 0.000001000.00000 105 D28 -0.00460 0.00312 0.000001000.00000 106 D29 -0.01845 -0.03397 0.000001000.00000 107 D30 -0.00534 -0.04549 0.000001000.00000 108 D31 -0.01800 -0.03510 0.000001000.00000 109 D32 -0.01594 -0.02879 0.000001000.00000 110 D33 -0.00283 -0.04030 0.000001000.00000 111 D34 -0.01549 -0.02992 0.000001000.00000 112 D35 -0.02636 -0.01452 0.000001000.00000 113 D36 -0.01325 -0.02604 0.000001000.00000 114 D37 -0.02591 -0.01565 0.000001000.00000 115 D38 -0.02661 -0.00915 0.000001000.00000 116 D39 -0.01265 -0.02402 0.000001000.00000 117 D40 -0.00200 -0.03299 0.000001000.00000 118 D41 -0.01723 0.01703 0.000001000.00000 119 D42 0.16765 -0.09774 0.000001000.00000 120 D43 0.05888 -0.01362 0.000001000.00000 121 D44 -0.00988 0.01439 0.000001000.00000 122 D45 0.17500 -0.10038 0.000001000.00000 123 D46 0.06623 -0.01626 0.000001000.00000 124 D47 -0.01038 0.01696 0.000001000.00000 125 D48 0.17450 -0.09780 0.000001000.00000 126 D49 0.06573 -0.01369 0.000001000.00000 127 D50 -0.00591 0.01696 0.000001000.00000 128 D51 -0.00014 -0.01296 0.000001000.00000 129 D52 0.00997 -0.02103 0.000001000.00000 130 D53 0.00577 -0.01566 0.000001000.00000 131 D54 0.11774 -0.06417 0.000001000.00000 132 D55 0.02907 -0.03876 0.000001000.00000 133 D56 0.19415 -0.18873 0.000001000.00000 134 D57 -0.00149 -0.00444 0.000001000.00000 135 D58 0.02169 -0.00075 0.000001000.00000 136 D59 0.18676 -0.15071 0.000001000.00000 137 D60 -0.00888 0.03357 0.000001000.00000 138 D61 -0.15780 0.12211 0.000001000.00000 139 D62 -0.18436 0.13512 0.000001000.00000 140 D63 0.02925 0.00605 0.000001000.00000 141 D64 0.00270 0.01906 0.000001000.00000 142 D65 -0.04362 0.05450 0.000001000.00000 143 D66 -0.07017 0.06750 0.000001000.00000 144 D67 -0.02512 -0.00005 0.000001000.00000 145 D68 0.00456 -0.01107 0.000001000.00000 146 D69 0.00154 -0.01342 0.000001000.00000 147 D70 -0.00723 -0.00052 0.000001000.00000 148 D71 0.02245 -0.01154 0.000001000.00000 149 D72 0.01943 -0.01389 0.000001000.00000 150 D73 -0.00420 0.00004 0.000001000.00000 151 D74 0.02548 -0.01098 0.000001000.00000 152 D75 0.02246 -0.01333 0.000001000.00000 153 D76 0.01188 0.00631 0.000001000.00000 154 D77 0.11744 -0.10151 0.000001000.00000 155 D78 -0.07824 0.06655 0.000001000.00000 156 D79 0.09782 -0.06878 0.000001000.00000 157 D80 0.20339 -0.17660 0.000001000.00000 158 D81 0.00770 -0.00854 0.000001000.00000 159 D82 -0.10534 0.12384 0.000001000.00000 160 D83 0.00022 0.01602 0.000001000.00000 161 D84 -0.19546 0.18407 0.000001000.00000 162 D85 -0.13088 0.07757 0.000001000.00000 163 D86 0.09094 -0.11193 0.000001000.00000 164 D87 -0.05052 0.04862 0.000001000.00000 165 D88 -0.04531 0.04194 0.000001000.00000 166 D89 -0.01140 0.01926 0.000001000.00000 167 D90 -0.00619 0.01257 0.000001000.00000 168 D91 -0.21525 0.18954 0.000001000.00000 169 D92 -0.21004 0.18285 0.000001000.00000 RFO step: Lambda0=3.130455013D-05 Lambda=-1.41484419D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05597737 RMS(Int)= 0.00195208 Iteration 2 RMS(Cart)= 0.00236849 RMS(Int)= 0.00064479 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00064479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07997 0.00023 0.00000 -0.00012 -0.00012 2.07985 R2 2.62833 0.00370 0.00000 -0.00069 -0.00023 2.62809 R3 2.64031 0.00014 0.00000 -0.00179 -0.00115 2.63916 R4 2.08220 0.00051 0.00000 0.00133 0.00133 2.08353 R5 2.81088 0.00434 0.00000 0.01005 0.01042 2.82130 R6 4.10230 0.00011 0.00000 0.03954 0.03931 4.14161 R7 2.12548 0.00042 0.00000 0.00207 0.00207 2.12755 R8 2.12152 0.00083 0.00000 0.00217 0.00217 2.12369 R9 2.87636 -0.00004 0.00000 -0.00212 -0.00218 2.87417 R10 2.12853 0.00016 0.00000 -0.00071 -0.00071 2.12782 R11 2.11607 0.00091 0.00000 0.00457 0.00518 2.12125 R12 2.80849 0.00441 0.00000 0.01278 0.01168 2.82017 R13 2.66348 0.00032 0.00000 0.00325 0.00330 2.66678 R14 2.66029 0.00089 0.00000 0.00330 0.00339 2.66368 R15 4.48171 -0.00003 0.00000 -0.09543 -0.09466 4.38705 R16 2.08254 0.00035 0.00000 0.00079 0.00079 2.08333 R17 2.81285 0.00140 0.00000 0.00414 0.00408 2.81693 R18 2.30652 -0.00002 0.00000 0.00102 0.00102 2.30755 R19 2.63411 0.00348 0.00000 -0.00091 -0.00076 2.63335 R20 4.04942 0.00101 0.00000 0.02649 0.02593 4.07535 R21 2.07937 0.00011 0.00000 -0.00077 -0.00077 2.07860 R22 2.06521 0.00000 0.00000 -0.00150 -0.00150 2.06371 R23 2.66418 0.00076 0.00000 -0.00299 -0.00372 2.66047 R24 2.06318 0.00090 0.00000 0.00515 0.00475 2.06793 R25 2.81107 0.00118 0.00000 0.00859 0.00860 2.81968 R26 2.30754 -0.00049 0.00000 -0.00028 -0.00028 2.30726 A1 2.10220 0.00031 0.00000 0.00288 0.00306 2.10527 A2 2.10087 -0.00024 0.00000 -0.00375 -0.00355 2.09733 A3 2.06624 -0.00006 0.00000 0.00014 -0.00027 2.06597 A4 2.09429 -0.00022 0.00000 -0.00285 -0.00270 2.09158 A5 2.11264 0.00047 0.00000 0.00084 0.00072 2.11337 A6 1.65561 0.00017 0.00000 0.01715 0.01745 1.67306 A7 2.02150 -0.00025 0.00000 0.00293 0.00302 2.02452 A8 1.73029 0.00006 0.00000 -0.00816 -0.00768 1.72261 A9 1.63671 -0.00021 0.00000 -0.01234 -0.01347 1.62324 A10 1.88903 0.00058 0.00000 0.00067 0.00127 1.89030 A11 1.91361 0.00006 0.00000 0.00382 0.00401 1.91762 A12 1.97952 -0.00040 0.00000 0.00268 0.00137 1.98090 A13 1.85269 0.00000 0.00000 -0.00065 -0.00086 1.85183 A14 1.90954 -0.00028 0.00000 -0.00376 -0.00334 1.90619 A15 1.91499 0.00007 0.00000 -0.00295 -0.00260 1.91239 A16 1.90866 -0.00036 0.00000 -0.00332 -0.00324 1.90543 A17 1.92411 0.00003 0.00000 -0.00718 -0.00574 1.91837 A18 1.96413 0.00018 0.00000 0.00925 0.00791 1.97204 A19 1.85937 0.00016 0.00000 0.00375 0.00373 1.86310 A20 1.87186 -0.00007 0.00000 0.00186 0.00264 1.87450 A21 1.93188 0.00006 0.00000 -0.00438 -0.00527 1.92661 A22 1.88485 -0.00012 0.00000 -0.00114 -0.00123 1.88362 A23 1.61577 -0.00008 0.00000 0.05944 0.05769 1.67346 A24 1.90290 0.00020 0.00000 -0.00065 -0.00092 1.90198 A25 2.02578 -0.00002 0.00000 0.00094 0.00103 2.02681 A26 2.35439 -0.00017 0.00000 -0.00007 0.00001 2.35440 A27 2.04390 -0.00024 0.00000 -0.00840 -0.00861 2.03529 A28 2.05574 0.00059 0.00000 0.02126 0.02128 2.07702 A29 1.69070 -0.00088 0.00000 -0.01139 -0.01283 1.67787 A30 2.09591 -0.00015 0.00000 -0.00299 -0.00291 2.09300 A31 1.70435 0.00031 0.00000 -0.00407 -0.00342 1.70093 A32 1.70925 0.00010 0.00000 -0.00698 -0.00660 1.70265 A33 2.05690 -0.00032 0.00000 0.00283 0.00213 2.05903 A34 2.10259 -0.00011 0.00000 -0.00415 -0.00385 2.09874 A35 2.10954 0.00046 0.00000 0.00168 0.00205 2.11158 A36 1.80269 0.00028 0.00000 -0.04953 -0.04811 1.75458 A37 1.53075 -0.00013 0.00000 0.00518 0.00558 1.53633 A38 1.84232 0.00025 0.00000 0.01759 0.01550 1.85782 A39 2.09486 0.00006 0.00000 0.00778 0.00744 2.10230 A40 1.86470 -0.00009 0.00000 0.00373 0.00387 1.86857 A41 2.21277 -0.00014 0.00000 -0.00027 -0.00018 2.21259 A42 1.89967 0.00016 0.00000 -0.00937 -0.01024 1.88943 A43 1.58793 -0.00021 0.00000 -0.01812 -0.01806 1.56988 A44 1.66932 0.00024 0.00000 0.02623 0.02684 1.69616 A45 2.19194 -0.00002 0.00000 0.01080 0.01015 2.20209 A46 1.86877 -0.00017 0.00000 -0.00220 -0.00215 1.86663 A47 2.11402 0.00012 0.00000 -0.00667 -0.00586 2.10816 A48 1.87437 0.00081 0.00000 -0.01595 -0.02021 1.85416 A49 1.90169 0.00019 0.00000 0.00075 0.00058 1.90227 A50 2.03155 -0.00044 0.00000 -0.00079 -0.00076 2.03079 A51 2.34961 0.00026 0.00000 0.00042 0.00045 2.35006 D1 0.00605 0.00008 0.00000 0.00801 0.00785 0.01390 D2 -2.77158 0.00013 0.00000 0.00449 0.00393 -2.76766 D3 1.81212 0.00020 0.00000 0.00830 0.00889 1.82101 D4 -2.95805 0.00002 0.00000 0.01298 0.01296 -2.94509 D5 0.54751 0.00007 0.00000 0.00946 0.00903 0.55654 D6 -1.15197 0.00014 0.00000 0.01327 0.01400 -1.13798 D7 -3.00586 -0.00009 0.00000 0.01026 0.01027 -2.99559 D8 -0.04271 0.00013 0.00000 0.01266 0.01255 -0.03015 D9 -0.04162 0.00003 0.00000 0.00599 0.00588 -0.03574 D10 2.92153 0.00025 0.00000 0.00839 0.00817 2.92970 D11 1.77061 -0.00047 0.00000 -0.06287 -0.06268 1.70793 D12 -2.49889 -0.00012 0.00000 -0.06123 -0.06084 -2.55973 D13 -0.35167 -0.00027 0.00000 -0.06031 -0.06024 -0.41190 D14 -1.02140 -0.00043 0.00000 -0.06512 -0.06535 -1.08674 D15 0.99229 -0.00007 0.00000 -0.06349 -0.06351 0.92878 D16 3.13951 -0.00022 0.00000 -0.06256 -0.06290 3.07661 D17 -2.80251 -0.00034 0.00000 -0.05018 -0.05035 -2.85286 D18 -0.78882 0.00001 0.00000 -0.04854 -0.04852 -0.83734 D19 1.35840 -0.00013 0.00000 -0.04762 -0.04791 1.31049 D20 -0.79524 -0.00014 0.00000 -0.06599 -0.06614 -0.86137 D21 -2.89554 -0.00019 0.00000 -0.07076 -0.07112 -2.96666 D22 1.15966 -0.00005 0.00000 -0.07502 -0.07551 1.08415 D23 1.32456 -0.00032 0.00000 -0.06642 -0.06630 1.25826 D24 -0.77575 -0.00037 0.00000 -0.07119 -0.07128 -0.84703 D25 -3.00373 -0.00022 0.00000 -0.07546 -0.07568 -3.07941 D26 -2.91795 -0.00061 0.00000 -0.06733 -0.06712 -2.98506 D27 1.26493 -0.00066 0.00000 -0.07211 -0.07210 1.19283 D28 -0.96305 -0.00051 0.00000 -0.07637 -0.07649 -1.03954 D29 1.79744 0.00052 0.00000 0.09799 0.09814 1.89557 D30 -2.44700 0.00052 0.00000 0.09642 0.09745 -2.34955 D31 -0.28097 0.00074 0.00000 0.09203 0.09198 -0.18898 D32 -0.31333 0.00025 0.00000 0.09803 0.09798 -0.21535 D33 1.72542 0.00025 0.00000 0.09646 0.09730 1.82271 D34 -2.39173 0.00047 0.00000 0.09207 0.09183 -2.29991 D35 -2.33929 0.00037 0.00000 0.10264 0.10238 -2.23691 D36 -0.30054 0.00037 0.00000 0.10107 0.10169 -0.19885 D37 1.86550 0.00059 0.00000 0.09668 0.09622 1.96172 D38 1.41894 0.00038 0.00000 0.07766 0.07747 1.49641 D39 -2.79506 0.00005 0.00000 0.07201 0.07268 -2.72238 D40 -0.76559 0.00009 0.00000 0.07408 0.07519 -0.69040 D41 -2.79888 -0.00010 0.00000 -0.05906 -0.05896 -2.85783 D42 0.77912 -0.00053 0.00000 -0.08135 -0.08181 0.69732 D43 -1.01411 -0.00029 0.00000 -0.07197 -0.07174 -1.08585 D44 1.38456 0.00029 0.00000 -0.06175 -0.06151 1.32305 D45 -1.32062 -0.00014 0.00000 -0.08404 -0.08435 -1.40498 D46 -3.11386 0.00010 0.00000 -0.07466 -0.07429 3.09504 D47 -0.63714 0.00011 0.00000 -0.06497 -0.06467 -0.70181 D48 2.94086 -0.00032 0.00000 -0.08726 -0.08751 2.85335 D49 1.14762 -0.00008 0.00000 -0.07788 -0.07745 1.07018 D50 0.00085 -0.00001 0.00000 0.02396 0.02356 0.02441 D51 3.12877 0.00057 0.00000 0.03722 0.03663 -3.11778 D52 -0.03504 0.00008 0.00000 -0.01481 -0.01452 -0.04957 D53 3.08261 0.00036 0.00000 -0.00152 -0.00116 3.08145 D54 -0.05284 -0.00021 0.00000 -0.13159 -0.13241 -0.18526 D55 1.97355 0.00028 0.00000 -0.02375 -0.02500 1.94855 D56 -2.64975 0.00032 0.00000 -0.04513 -0.04540 -2.69516 D57 0.03513 -0.00007 0.00000 -0.02405 -0.02377 0.01136 D58 -1.15071 -0.00045 0.00000 -0.04058 -0.04157 -1.19228 D59 0.50917 -0.00042 0.00000 -0.06196 -0.06197 0.44720 D60 -3.08913 -0.00080 0.00000 -0.04088 -0.04034 -3.12947 D61 -0.63291 0.00046 0.00000 0.02971 0.03025 -0.60265 D62 2.68787 0.00030 0.00000 0.02792 0.02858 2.71645 D63 2.95855 0.00003 0.00000 0.00787 0.00783 2.96639 D64 -0.00385 -0.00013 0.00000 0.00608 0.00616 0.00230 D65 1.14940 -0.00036 0.00000 0.01797 0.01683 1.16623 D66 -1.81301 -0.00052 0.00000 0.01618 0.01516 -1.79785 D67 1.23456 0.00020 0.00000 -0.05817 -0.05795 1.17661 D68 -1.00607 0.00027 0.00000 -0.05914 -0.05834 -1.06441 D69 -3.12511 0.00015 0.00000 -0.05223 -0.05205 3.10603 D70 -2.97802 -0.00018 0.00000 -0.07018 -0.07021 -3.04823 D71 1.06453 -0.00011 0.00000 -0.07115 -0.07061 0.99393 D72 -1.05450 -0.00023 0.00000 -0.06424 -0.06431 -1.11882 D73 -0.84930 -0.00023 0.00000 -0.07602 -0.07564 -0.92495 D74 -3.08993 -0.00016 0.00000 -0.07698 -0.07604 3.11721 D75 1.07422 -0.00028 0.00000 -0.07007 -0.06974 1.00447 D76 -0.17951 0.00001 0.00000 0.08605 0.08557 -0.09394 D77 1.66103 -0.00014 0.00000 0.05975 0.05816 1.71919 D78 -1.96550 -0.00025 0.00000 0.06109 0.06028 -1.90523 D79 1.73131 0.00039 0.00000 0.03948 0.03967 1.77098 D80 -2.71133 0.00023 0.00000 0.01317 0.01226 -2.69907 D81 -0.05468 0.00013 0.00000 0.01451 0.01438 -0.04030 D82 -1.90720 0.00004 0.00000 0.06529 0.06580 -1.84140 D83 -0.06666 -0.00012 0.00000 0.03898 0.03839 -0.02827 D84 2.59000 -0.00022 0.00000 0.04032 0.04051 2.63050 D85 -1.47982 0.00080 0.00000 0.09912 0.09960 -1.38022 D86 2.20926 0.00099 0.00000 0.09552 0.09542 2.30469 D87 -1.89237 -0.00035 0.00000 0.00045 0.00102 -1.89135 D88 1.27936 -0.00068 0.00000 -0.01625 -0.01580 1.26356 D89 0.05730 -0.00012 0.00000 -0.00038 -0.00046 0.05684 D90 -3.05417 -0.00046 0.00000 -0.01708 -0.01727 -3.07144 D91 2.74014 -0.00026 0.00000 0.00668 0.00682 2.74696 D92 -0.37133 -0.00060 0.00000 -0.01002 -0.00999 -0.38132 Item Value Threshold Converged? Maximum Force 0.004415 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.210906 0.001800 NO RMS Displacement 0.055831 0.001200 NO Predicted change in Energy=-9.506773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194643 -0.665265 0.345560 2 1 0 -2.116896 -1.236581 0.531000 3 6 0 -0.037239 -1.307428 -0.081250 4 1 0 -0.044446 -2.397163 -0.248749 5 6 0 1.305622 -0.683582 0.109799 6 1 0 1.771945 -1.124389 1.034877 7 1 0 1.981537 -0.963037 -0.743425 8 6 0 1.257007 0.830431 0.246481 9 1 0 1.484023 1.112970 1.312547 10 8 0 -2.330803 0.184684 -2.646572 11 1 0 2.055725 1.297548 -0.389044 12 1 0 -0.115984 2.488640 -0.284412 13 6 0 -1.589176 -1.003253 -2.472572 14 6 0 -0.078540 1.403678 -0.092443 15 6 0 -1.227028 0.730705 0.319801 16 1 0 -2.178464 1.265506 0.456338 17 6 0 -0.173320 -0.650482 -2.167686 18 1 0 0.633510 -1.348616 -2.400600 19 6 0 -0.092616 0.754939 -2.149088 20 1 0 0.803066 1.353031 -2.342824 21 6 0 -1.447426 1.273118 -2.498896 22 8 0 -1.919606 2.383559 -2.685136 23 8 0 -2.209760 -2.047601 -2.596265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100610 0.000000 3 C 1.390727 2.169065 0.000000 4 H 2.162320 2.500002 1.102556 0.000000 5 C 2.511422 3.492398 1.492970 2.210791 0.000000 6 H 3.080032 3.922954 2.133633 2.562601 1.125850 7 H 3.370857 4.300714 2.152334 2.531013 1.123809 8 C 2.873588 3.966953 2.520501 3.515166 1.520948 9 H 3.357444 4.370106 3.180446 4.134597 2.169339 10 O 3.311514 3.487508 3.750694 4.200347 4.644895 11 H 3.867450 4.967802 3.355762 4.252210 2.176322 12 H 3.392269 4.306486 3.802317 4.886457 3.498480 13 C 2.865617 3.058493 2.866958 3.045417 3.892388 14 C 2.391246 3.393309 2.711444 3.804207 2.512661 15 C 1.396583 2.169489 2.393831 3.391948 2.908372 16 H 2.169804 2.503957 3.390255 4.297246 4.007229 17 C 2.712881 3.376967 2.191645 2.598041 2.715750 18 H 3.369051 4.021389 2.414743 2.487878 2.682556 19 C 3.074851 3.904706 2.921023 3.680944 3.021089 20 H 3.910469 4.846765 3.591500 4.378057 3.227339 21 C 3.451400 3.990871 3.806949 4.527966 4.267697 22 O 4.359589 4.846428 4.893558 5.683969 5.255579 23 O 3.405239 3.232053 3.404850 3.212727 4.641254 6 7 8 9 10 6 H 0.000000 7 H 1.797865 0.000000 8 C 2.169804 2.172875 0.000000 9 H 2.272834 2.963840 1.125993 0.000000 10 O 5.665622 4.851341 4.653937 5.575772 0.000000 11 H 2.823802 2.289397 1.122515 1.804529 5.057324 12 H 4.284715 4.065018 2.217343 2.646275 3.974096 13 C 4.859424 3.967563 4.342396 5.315080 1.411198 14 C 3.329605 3.204534 1.492370 2.121347 3.616933 15 C 3.598131 3.780755 2.487118 2.912296 3.211826 16 H 4.653175 4.869440 3.469264 3.764329 3.289290 17 C 3.776910 2.601849 3.172876 4.238935 2.362534 18 H 3.626129 2.170732 3.484829 4.535442 3.346440 19 C 4.140784 3.038000 2.750624 3.820588 2.362659 20 H 4.299442 3.051401 2.680238 3.725999 3.358337 21 C 5.347892 4.454196 3.879050 4.811044 1.409557 22 O 6.306484 5.494439 4.593196 5.401903 2.237325 23 O 5.467311 4.709169 5.327546 6.237953 2.236130 11 12 13 14 15 11 H 0.000000 12 H 2.479107 0.000000 13 C 4.787492 4.376261 0.000000 14 C 2.157388 1.102450 3.706798 0.000000 15 C 3.405913 2.165601 3.306828 1.393507 0.000000 16 H 4.317876 2.509700 3.751405 2.174841 1.099947 17 C 3.453553 3.661161 1.490655 2.921505 3.034068 18 H 3.615417 4.445732 2.250508 3.661929 3.896891 19 C 2.829761 2.546229 2.331431 2.156582 2.717147 20 H 2.321528 2.524147 3.360317 2.417438 3.405605 21 C 4.089516 2.855552 2.280932 2.771626 2.878861 22 O 4.717490 3.004591 3.409526 3.327423 3.498748 23 O 5.852881 5.505093 1.221101 4.766818 4.145864 16 17 18 19 20 16 H 0.000000 17 C 3.817998 0.000000 18 H 4.785700 1.092069 0.000000 19 C 3.376341 1.407859 2.239522 0.000000 20 H 4.090536 2.235636 2.707579 1.094301 0.000000 21 C 3.044320 2.330941 3.348649 1.492108 2.257312 22 O 3.344534 3.538739 4.530837 2.505522 2.931229 23 O 4.505112 2.506534 2.934460 3.540691 4.550346 21 22 23 21 C 0.000000 22 O 1.220949 0.000000 23 O 3.408490 4.441539 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873341 0.804469 1.389112 2 1 0 -0.406913 1.436801 2.159788 3 6 0 -1.365626 1.365031 0.215422 4 1 0 -1.277390 2.451081 0.047084 5 6 0 -2.391582 0.656732 -0.605972 6 1 0 -3.403664 1.075797 -0.345951 7 1 0 -2.231246 0.882391 -1.695154 8 6 0 -2.403873 -0.849339 -0.394117 9 1 0 -3.331365 -1.134894 0.176915 10 8 0 2.127443 -0.000765 0.243240 11 1 0 -2.459440 -1.374354 -1.384728 12 1 0 -1.024042 -2.419685 0.345267 13 6 0 1.454390 1.137884 -0.248651 14 6 0 -1.230284 -1.337537 0.387881 15 6 0 -0.781421 -0.586588 1.472529 16 1 0 -0.218816 -1.056547 2.292588 17 6 0 0.285401 0.696488 -1.061476 18 1 0 -0.114474 1.337866 -1.849733 19 6 0 0.268547 -0.710929 -1.030469 20 1 0 -0.172826 -1.368329 -1.785789 21 6 0 1.461158 -1.143035 -0.244751 22 8 0 1.958144 -2.222111 0.036881 23 8 0 1.926909 2.219228 0.065212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2552782 0.8638606 0.6552750 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0184760423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.013447 0.000277 -0.000483 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508226028834E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001365283 -0.003706770 -0.001323502 2 1 -0.000113013 -0.000293309 0.000212166 3 6 0.001731649 0.000000668 0.001814432 4 1 0.000131691 0.000332204 -0.000331331 5 6 -0.000624917 -0.001636304 -0.000054036 6 1 -0.001108397 0.000087663 0.000146281 7 1 0.000002031 -0.000618414 0.000518983 8 6 -0.001372532 0.000839111 -0.002066971 9 1 0.000049684 0.000370047 -0.000158273 10 8 0.002041067 -0.000356099 -0.001045424 11 1 -0.000551111 -0.000109077 0.000115708 12 1 0.000329306 -0.000104236 -0.000120488 13 6 -0.000266100 0.000684893 0.000629988 14 6 -0.000118307 0.001619678 0.004510020 15 6 0.001951982 0.003597797 -0.001067870 16 1 -0.000201536 0.000449935 0.000378761 17 6 -0.002268046 0.002713435 -0.001013312 18 1 0.000083400 -0.000028699 0.000580668 19 6 -0.001952090 -0.002693028 -0.003886749 20 1 -0.000944999 -0.000612916 0.000934447 21 6 0.000574203 -0.000945760 0.000864158 22 8 0.000251053 -0.001061248 0.000617843 23 8 0.001009701 0.001470430 -0.000255498 ------------------------------------------------------------------- Cartesian Forces: Max 0.004510020 RMS 0.001388651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003424891 RMS 0.000647746 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 17 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 --- -0.05841 0.00111 0.00431 0.01198 0.01518 Eigenvalues --- 0.01545 0.01775 0.01979 0.02306 0.02799 Eigenvalues --- 0.03203 0.03428 0.03517 0.03719 0.03908 Eigenvalues --- 0.04264 0.04634 0.05080 0.05169 0.05757 Eigenvalues --- 0.06282 0.06456 0.07163 0.07539 0.07664 Eigenvalues --- 0.08514 0.08760 0.09115 0.09608 0.10389 Eigenvalues --- 0.11023 0.11464 0.13016 0.14443 0.15657 Eigenvalues --- 0.15859 0.18729 0.20589 0.25000 0.25024 Eigenvalues --- 0.25966 0.27494 0.29854 0.30639 0.31295 Eigenvalues --- 0.31419 0.31433 0.31753 0.32531 0.32686 Eigenvalues --- 0.32742 0.32989 0.33862 0.34051 0.34083 Eigenvalues --- 0.34990 0.36500 0.41935 0.42253 0.50383 Eigenvalues --- 0.57019 0.96210 1.009141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D91 D56 D80 1 0.48246 0.44890 0.19245 -0.18835 -0.18481 D84 D92 D59 D2 D62 1 0.18371 0.16819 -0.16324 -0.15580 0.14039 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00267 -0.00246 0.00274 -0.05841 2 R2 0.05778 -0.10920 0.00120 0.00111 3 R3 -0.03500 0.04804 -0.00046 0.00431 4 R4 0.00693 -0.00793 0.00039 0.01198 5 R5 0.02778 -0.03249 -0.00028 0.01518 6 R6 -0.28558 0.48246 -0.00071 0.01545 7 R7 -0.00277 -0.00145 0.00032 0.01775 8 R8 -0.00177 -0.00097 -0.00012 0.01979 9 R9 0.00915 -0.02084 0.00046 0.02306 10 R10 -0.00217 -0.00624 0.00007 0.02799 11 R11 0.00192 -0.00516 0.00027 0.03203 12 R12 0.01394 -0.02861 0.00054 0.03428 13 R13 0.00091 -0.02226 0.00039 0.03517 14 R14 0.00095 -0.02357 -0.00022 0.03719 15 R15 0.30171 0.03695 -0.00074 0.03908 16 R16 0.00695 -0.00623 0.00024 0.04264 17 R17 0.00498 -0.02837 -0.00068 0.04634 18 R18 0.00051 -0.01430 0.00021 0.05080 19 R19 0.05487 -0.10711 -0.00060 0.05169 20 R20 -0.25449 0.44890 0.00093 0.05757 21 R21 -0.00254 -0.00300 -0.00039 0.06282 22 R22 0.01240 -0.01371 0.00014 0.06456 23 R23 0.05876 -0.13686 -0.00005 0.07163 24 R24 0.00311 -0.00788 0.00033 0.07539 25 R25 0.00437 -0.02448 -0.00048 0.07664 26 R26 0.00055 -0.01333 0.00217 0.08514 27 A1 -0.00658 0.00488 0.00057 0.08760 28 A2 0.02773 -0.03289 0.00101 0.09115 29 A3 -0.01826 0.02439 -0.00018 0.09608 30 A4 -0.01587 0.00851 -0.00027 0.10389 31 A5 -0.04432 0.02094 -0.00052 0.11023 32 A6 0.07938 -0.06332 -0.00043 0.11464 33 A7 0.00336 0.01151 -0.00060 0.13016 34 A8 0.01729 -0.00116 -0.00016 0.14443 35 A9 0.06462 -0.05157 -0.00001 0.15657 36 A10 0.00576 -0.01412 -0.00041 0.15859 37 A11 -0.00323 0.00804 -0.00103 0.18729 38 A12 -0.01412 0.01387 0.00009 0.20589 39 A13 0.00488 -0.01530 -0.00013 0.25000 40 A14 -0.00089 0.00328 -0.00004 0.25024 41 A15 0.00881 0.00202 -0.00028 0.25966 42 A16 0.00096 -0.00481 0.00058 0.27494 43 A17 0.02458 -0.01584 -0.00025 0.29854 44 A18 -0.02680 0.02457 0.00019 0.30639 45 A19 -0.00240 -0.00040 -0.00008 0.31295 46 A20 0.01164 -0.00721 0.00056 0.31419 47 A21 -0.00702 0.00251 0.00014 0.31433 48 A22 0.00964 -0.02796 0.00099 0.31753 49 A23 -0.07566 0.05055 -0.00221 0.32531 50 A24 0.00400 -0.00055 0.00018 0.32686 51 A25 -0.00042 -0.00274 -0.00116 0.32742 52 A26 -0.00357 0.00328 0.00055 0.32989 53 A27 -0.00216 0.00980 -0.00167 0.33862 54 A28 -0.05116 0.02167 -0.00013 0.34051 55 A29 0.07956 -0.03874 0.00031 0.34083 56 A30 -0.01770 0.01508 -0.00006 0.34990 57 A31 0.02615 -0.01317 -0.00120 0.36500 58 A32 0.06492 -0.05936 0.00459 0.41935 59 A33 -0.02019 0.02365 -0.00016 0.42253 60 A34 0.02906 -0.03082 -0.00295 0.50383 61 A35 -0.00586 0.00575 0.00068 0.57019 62 A36 0.08168 -0.06702 0.00039 0.96210 63 A37 0.10345 -0.10172 -0.00243 1.00914 64 A38 -0.00158 -0.00852 0.000001000.00000 65 A39 -0.02651 0.02288 0.000001000.00000 66 A40 -0.00904 0.01591 0.000001000.00000 67 A41 -0.05295 0.04691 0.000001000.00000 68 A42 0.01044 -0.01361 0.000001000.00000 69 A43 0.09935 -0.09488 0.000001000.00000 70 A44 0.07458 -0.05492 0.000001000.00000 71 A45 -0.06663 0.05065 0.000001000.00000 72 A46 -0.00748 0.01036 0.000001000.00000 73 A47 -0.01653 0.02049 0.000001000.00000 74 A48 -0.07666 0.06187 0.000001000.00000 75 A49 0.00351 0.00113 0.000001000.00000 76 A50 -0.00059 -0.00240 0.000001000.00000 77 A51 -0.00298 0.00151 0.000001000.00000 78 D1 0.00133 -0.02113 0.000001000.00000 79 D2 0.18429 -0.15580 0.000001000.00000 80 D3 0.06663 -0.05934 0.000001000.00000 81 D4 -0.01948 0.00473 0.000001000.00000 82 D5 0.16349 -0.12994 0.000001000.00000 83 D6 0.04583 -0.03348 0.000001000.00000 84 D7 -0.03082 0.01678 0.000001000.00000 85 D8 -0.01257 0.00852 0.000001000.00000 86 D9 -0.01380 -0.00491 0.000001000.00000 87 D10 0.00446 -0.01317 0.000001000.00000 88 D11 -0.13459 0.13741 0.000001000.00000 89 D12 -0.12729 0.11562 0.000001000.00000 90 D13 -0.12832 0.13423 0.000001000.00000 91 D14 0.04502 0.00834 0.000001000.00000 92 D15 0.05232 -0.01345 0.000001000.00000 93 D16 0.05129 0.00515 0.000001000.00000 94 D17 -0.00769 0.03408 0.000001000.00000 95 D18 -0.00039 0.01229 0.000001000.00000 96 D19 -0.00142 0.03089 0.000001000.00000 97 D20 -0.04141 0.02191 0.000001000.00000 98 D21 -0.04033 0.02317 0.000001000.00000 99 D22 -0.01988 0.01039 0.000001000.00000 100 D23 -0.03490 0.01513 0.000001000.00000 101 D24 -0.03383 0.01639 0.000001000.00000 102 D25 -0.01338 0.00361 0.000001000.00000 103 D26 -0.01631 0.01651 0.000001000.00000 104 D27 -0.01524 0.01777 0.000001000.00000 105 D28 0.00521 0.00499 0.000001000.00000 106 D29 -0.03792 -0.01236 0.000001000.00000 107 D30 -0.02619 -0.02471 0.000001000.00000 108 D31 -0.03612 -0.01568 0.000001000.00000 109 D32 -0.03522 -0.00591 0.000001000.00000 110 D33 -0.02349 -0.01826 0.000001000.00000 111 D34 -0.03343 -0.00923 0.000001000.00000 112 D35 -0.04550 0.00947 0.000001000.00000 113 D36 -0.03377 -0.00288 0.000001000.00000 114 D37 -0.04371 0.00615 0.000001000.00000 115 D38 -0.04211 -0.00416 0.000001000.00000 116 D39 -0.02916 -0.01862 0.000001000.00000 117 D40 -0.02035 -0.02610 0.000001000.00000 118 D41 -0.00131 0.00607 0.000001000.00000 119 D42 0.18136 -0.11463 0.000001000.00000 120 D43 0.07043 -0.02751 0.000001000.00000 121 D44 0.00604 0.00189 0.000001000.00000 122 D45 0.18872 -0.11882 0.000001000.00000 123 D46 0.07779 -0.03169 0.000001000.00000 124 D47 0.00603 0.00512 0.000001000.00000 125 D48 0.18870 -0.11558 0.000001000.00000 126 D49 0.07777 -0.02846 0.000001000.00000 127 D50 -0.00772 0.01306 0.000001000.00000 128 D51 -0.00336 -0.00675 0.000001000.00000 129 D52 0.01036 -0.01810 0.000001000.00000 130 D53 0.00515 0.00119 0.000001000.00000 131 D54 0.14386 -0.07878 0.000001000.00000 132 D55 0.02955 -0.03296 0.000001000.00000 133 D56 0.19500 -0.18835 0.000001000.00000 134 D57 0.00148 -0.00188 0.000001000.00000 135 D58 0.02403 -0.00785 0.000001000.00000 136 D59 0.18948 -0.16324 0.000001000.00000 137 D60 -0.00404 0.02323 0.000001000.00000 138 D61 -0.16124 0.12822 0.000001000.00000 139 D62 -0.18330 0.14039 0.000001000.00000 140 D63 0.02422 0.00465 0.000001000.00000 141 D64 0.00216 0.01682 0.000001000.00000 142 D65 -0.04235 0.05310 0.000001000.00000 143 D66 -0.06442 0.06527 0.000001000.00000 144 D67 -0.01631 0.00288 0.000001000.00000 145 D68 0.01149 -0.00865 0.000001000.00000 146 D69 0.00807 -0.01134 0.000001000.00000 147 D70 0.00279 0.00248 0.000001000.00000 148 D71 0.03060 -0.00905 0.000001000.00000 149 D72 0.02717 -0.01175 0.000001000.00000 150 D73 0.00593 0.00101 0.000001000.00000 151 D74 0.03374 -0.01052 0.000001000.00000 152 D75 0.03031 -0.01322 0.000001000.00000 153 D76 0.00276 -0.00013 0.000001000.00000 154 D77 0.11028 -0.11262 0.000001000.00000 155 D78 -0.08213 0.06271 0.000001000.00000 156 D79 0.08999 -0.07233 0.000001000.00000 157 D80 0.19751 -0.18481 0.000001000.00000 158 D81 0.00510 -0.00949 0.000001000.00000 159 D82 -0.10972 0.12087 0.000001000.00000 160 D83 -0.00220 0.00839 0.000001000.00000 161 D84 -0.19462 0.18371 0.000001000.00000 162 D85 -0.14645 0.08559 0.000001000.00000 163 D86 0.07066 -0.11094 0.000001000.00000 164 D87 -0.04752 0.05098 0.000001000.00000 165 D88 -0.04099 0.02673 0.000001000.00000 166 D89 -0.01003 0.01824 0.000001000.00000 167 D90 -0.00350 -0.00601 0.000001000.00000 168 D91 -0.20684 0.19245 0.000001000.00000 169 D92 -0.20032 0.16819 0.000001000.00000 RFO step: Lambda0=1.281710631D-04 Lambda=-1.03807509D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04697716 RMS(Int)= 0.00146010 Iteration 2 RMS(Cart)= 0.00169342 RMS(Int)= 0.00043464 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00043463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07985 0.00028 0.00000 0.00142 0.00142 2.08128 R2 2.62809 -0.00144 0.00000 0.00179 0.00198 2.63008 R3 2.63916 0.00342 0.00000 0.00927 0.00961 2.64877 R4 2.08353 -0.00028 0.00000 -0.00059 -0.00059 2.08294 R5 2.82130 -0.00220 0.00000 -0.00879 -0.00869 2.81261 R6 4.14161 0.00127 0.00000 -0.01716 -0.01732 4.12429 R7 2.12755 -0.00037 0.00000 -0.00031 -0.00031 2.12723 R8 2.12369 -0.00024 0.00000 -0.00140 -0.00140 2.12229 R9 2.87417 0.00137 0.00000 0.00968 0.00979 2.88396 R10 2.12782 -0.00005 0.00000 -0.00027 -0.00027 2.12755 R11 2.12125 -0.00060 0.00000 -0.00067 -0.00037 2.12088 R12 2.82017 -0.00141 0.00000 -0.00887 -0.00946 2.81071 R13 2.66678 -0.00188 0.00000 -0.00305 -0.00288 2.66389 R14 2.66368 -0.00161 0.00000 -0.00136 -0.00121 2.66247 R15 4.38705 -0.00012 0.00000 -0.13842 -0.13805 4.24900 R16 2.08333 -0.00009 0.00000 0.00007 0.00007 2.08340 R17 2.81693 -0.00175 0.00000 -0.00424 -0.00429 2.81264 R18 2.30755 -0.00174 0.00000 -0.00071 -0.00071 2.30684 R19 2.63335 -0.00215 0.00000 -0.00326 -0.00313 2.63022 R20 4.07535 0.00211 0.00000 0.00927 0.00918 4.08453 R21 2.07860 0.00044 0.00000 0.00229 0.00229 2.08089 R22 2.06371 -0.00004 0.00000 0.00093 0.00093 2.06464 R23 2.66047 -0.00221 0.00000 0.00123 0.00061 2.66108 R24 2.06793 -0.00119 0.00000 -0.00422 -0.00455 2.06337 R25 2.81968 -0.00214 0.00000 -0.00582 -0.00589 2.81379 R26 2.30726 -0.00116 0.00000 -0.00041 -0.00041 2.30685 A1 2.10527 -0.00016 0.00000 -0.00017 0.00002 2.10529 A2 2.09733 0.00014 0.00000 0.00318 0.00339 2.10072 A3 2.06597 0.00006 0.00000 -0.00198 -0.00240 2.06357 A4 2.09158 0.00012 0.00000 0.00342 0.00351 2.09509 A5 2.11337 -0.00007 0.00000 -0.01175 -0.01233 2.10103 A6 1.67306 -0.00036 0.00000 0.01323 0.01358 1.68664 A7 2.02452 -0.00004 0.00000 0.00323 0.00369 2.02821 A8 1.72261 0.00015 0.00000 -0.01287 -0.01280 1.70981 A9 1.62324 0.00022 0.00000 0.01345 0.01290 1.63614 A10 1.89030 -0.00039 0.00000 -0.01283 -0.01195 1.87835 A11 1.91762 -0.00026 0.00000 -0.00332 -0.00306 1.91456 A12 1.98090 0.00003 0.00000 0.00526 0.00331 1.98421 A13 1.85183 0.00009 0.00000 0.00339 0.00305 1.85489 A14 1.90619 0.00035 0.00000 0.00070 0.00105 1.90724 A15 1.91239 0.00017 0.00000 0.00650 0.00730 1.91969 A16 1.90543 0.00014 0.00000 0.00504 0.00529 1.91072 A17 1.91837 -0.00027 0.00000 0.00014 0.00148 1.91985 A18 1.97204 0.00055 0.00000 0.00771 0.00623 1.97827 A19 1.86310 0.00007 0.00000 -0.00287 -0.00318 1.85991 A20 1.87450 -0.00058 0.00000 -0.00143 -0.00094 1.87357 A21 1.92661 0.00005 0.00000 -0.00902 -0.00935 1.91725 A22 1.88362 -0.00025 0.00000 0.00238 0.00231 1.88593 A23 1.67346 -0.00005 0.00000 0.05326 0.05258 1.72604 A24 1.90198 0.00013 0.00000 -0.00049 -0.00073 1.90125 A25 2.02681 -0.00003 0.00000 0.00144 0.00156 2.02837 A26 2.35440 -0.00010 0.00000 -0.00095 -0.00083 2.35356 A27 2.03529 0.00012 0.00000 -0.00362 -0.00361 2.03168 A28 2.07702 -0.00017 0.00000 0.00975 0.00952 2.08654 A29 1.67787 -0.00033 0.00000 -0.01530 -0.01610 1.66177 A30 2.09300 0.00019 0.00000 0.00011 0.00024 2.09325 A31 1.70093 0.00032 0.00000 0.00107 0.00148 1.70241 A32 1.70265 -0.00032 0.00000 -0.00099 -0.00069 1.70196 A33 2.05903 -0.00024 0.00000 0.00273 0.00225 2.06129 A34 2.09874 0.00034 0.00000 0.00200 0.00225 2.10099 A35 2.11158 -0.00011 0.00000 -0.00499 -0.00476 2.10683 A36 1.75458 0.00059 0.00000 -0.00761 -0.00716 1.74742 A37 1.53633 -0.00054 0.00000 0.00369 0.00395 1.54029 A38 1.85782 0.00026 0.00000 0.01160 0.01079 1.86861 A39 2.10230 0.00001 0.00000 0.00181 0.00185 2.10414 A40 1.86857 -0.00010 0.00000 -0.00073 -0.00061 1.86796 A41 2.21259 -0.00001 0.00000 -0.00507 -0.00520 2.20739 A42 1.88943 0.00038 0.00000 -0.00513 -0.00556 1.88387 A43 1.56988 -0.00060 0.00000 -0.01419 -0.01416 1.55571 A44 1.69616 0.00011 0.00000 0.02224 0.02253 1.71869 A45 2.20209 -0.00006 0.00000 -0.00105 -0.00170 2.20039 A46 1.86663 0.00016 0.00000 0.00206 0.00204 1.86866 A47 2.10816 -0.00001 0.00000 -0.00094 -0.00021 2.10794 A48 1.85416 0.00037 0.00000 -0.00864 -0.01074 1.84342 A49 1.90227 0.00008 0.00000 -0.00141 -0.00169 1.90058 A50 2.03079 -0.00016 0.00000 -0.00019 -0.00005 2.03075 A51 2.35006 0.00007 0.00000 0.00160 0.00173 2.35179 D1 0.01390 0.00012 0.00000 0.00965 0.00965 0.02355 D2 -2.76766 0.00012 0.00000 0.02545 0.02501 -2.74265 D3 1.82101 0.00010 0.00000 0.00345 0.00380 1.82482 D4 -2.94509 -0.00015 0.00000 0.00292 0.00295 -2.94214 D5 0.55654 -0.00016 0.00000 0.01872 0.01832 0.57485 D6 -1.13798 -0.00018 0.00000 -0.00328 -0.00289 -1.14087 D7 -2.99559 0.00002 0.00000 0.01536 0.01526 -2.98033 D8 -0.03015 -0.00003 0.00000 0.01316 0.01319 -0.01696 D9 -0.03574 0.00027 0.00000 0.02170 0.02157 -0.01417 D10 2.92970 0.00022 0.00000 0.01950 0.01951 2.94920 D11 1.70793 -0.00010 0.00000 -0.09231 -0.09211 1.61582 D12 -2.55973 -0.00034 0.00000 -0.09722 -0.09670 -2.65643 D13 -0.41190 -0.00029 0.00000 -0.08750 -0.08711 -0.49901 D14 -1.08674 -0.00013 0.00000 -0.07728 -0.07744 -1.16418 D15 0.92878 -0.00038 0.00000 -0.08219 -0.08202 0.84676 D16 3.07661 -0.00033 0.00000 -0.07247 -0.07244 3.00417 D17 -2.85286 -0.00040 0.00000 -0.07014 -0.07021 -2.92307 D18 -0.83734 -0.00065 0.00000 -0.07505 -0.07479 -0.91213 D19 1.31049 -0.00059 0.00000 -0.06533 -0.06521 1.24528 D20 -0.86137 -0.00015 0.00000 -0.04732 -0.04724 -0.90862 D21 -2.96666 -0.00009 0.00000 -0.04935 -0.04938 -3.01605 D22 1.08415 0.00006 0.00000 -0.04742 -0.04735 1.03680 D23 1.25826 -0.00008 0.00000 -0.04333 -0.04317 1.21509 D24 -0.84703 -0.00002 0.00000 -0.04536 -0.04530 -0.89234 D25 -3.07941 0.00013 0.00000 -0.04343 -0.04327 -3.12268 D26 -2.98506 -0.00006 0.00000 -0.03912 -0.03869 -3.02375 D27 1.19283 0.00000 0.00000 -0.04115 -0.04083 1.15200 D28 -1.03954 0.00015 0.00000 -0.03923 -0.03880 -1.07834 D29 1.89557 0.00015 0.00000 0.11358 0.11378 2.00935 D30 -2.34955 0.00016 0.00000 0.11311 0.11387 -2.23568 D31 -0.18898 0.00043 0.00000 0.10701 0.10727 -0.08171 D32 -0.21535 0.00037 0.00000 0.12597 0.12609 -0.08926 D33 1.82271 0.00038 0.00000 0.12551 0.12618 1.94890 D34 -2.29991 0.00065 0.00000 0.11941 0.11958 -2.18032 D35 -2.23691 -0.00004 0.00000 0.11788 0.11770 -2.11921 D36 -0.19885 -0.00002 0.00000 0.11741 0.11779 -0.08106 D37 1.96172 0.00024 0.00000 0.11132 0.11119 2.07291 D38 1.49641 -0.00006 0.00000 0.05689 0.05671 1.55312 D39 -2.72238 0.00000 0.00000 0.06131 0.06198 -2.66040 D40 -0.69040 -0.00062 0.00000 0.05330 0.05430 -0.63610 D41 -2.85783 0.00003 0.00000 -0.05836 -0.05826 -2.91610 D42 0.69732 -0.00037 0.00000 -0.07401 -0.07409 0.62322 D43 -1.08585 0.00024 0.00000 -0.06606 -0.06582 -1.15167 D44 1.32305 -0.00009 0.00000 -0.06839 -0.06810 1.25495 D45 -1.40498 -0.00049 0.00000 -0.08405 -0.08393 -1.48891 D46 3.09504 0.00012 0.00000 -0.07610 -0.07566 3.01938 D47 -0.70181 0.00012 0.00000 -0.05938 -0.05890 -0.76071 D48 2.85335 -0.00028 0.00000 -0.07503 -0.07473 2.77861 D49 1.07018 0.00033 0.00000 -0.06708 -0.06646 1.00372 D50 0.02441 -0.00026 0.00000 -0.00760 -0.00770 0.01671 D51 -3.11778 0.00006 0.00000 -0.00413 -0.00431 -3.12209 D52 -0.04957 0.00046 0.00000 0.02337 0.02346 -0.02611 D53 3.08145 0.00016 0.00000 0.02331 0.02339 3.10485 D54 -0.18526 -0.00030 0.00000 -0.08965 -0.09062 -0.27588 D55 1.94855 0.00043 0.00000 -0.00248 -0.00304 1.94551 D56 -2.69516 0.00015 0.00000 -0.00228 -0.00227 -2.69743 D57 0.01136 -0.00006 0.00000 -0.01187 -0.01177 -0.00041 D58 -1.19228 0.00003 0.00000 -0.00688 -0.00734 -1.19962 D59 0.44720 -0.00025 0.00000 -0.00669 -0.00657 0.44063 D60 -3.12947 -0.00046 0.00000 -0.01628 -0.01607 3.13764 D61 -0.60265 0.00018 0.00000 0.00439 0.00490 -0.59775 D62 2.71645 0.00018 0.00000 0.00585 0.00623 2.72269 D63 2.96639 -0.00021 0.00000 -0.01101 -0.01068 2.95570 D64 0.00230 -0.00021 0.00000 -0.00955 -0.00935 -0.00705 D65 1.16623 -0.00044 0.00000 -0.01169 -0.01207 1.15416 D66 -1.79785 -0.00044 0.00000 -0.01023 -0.01074 -1.80859 D67 1.17661 -0.00053 0.00000 -0.03687 -0.03691 1.13971 D68 -1.06441 -0.00031 0.00000 -0.02844 -0.02791 -1.09232 D69 3.10603 -0.00022 0.00000 -0.02708 -0.02714 3.07889 D70 -3.04823 -0.00041 0.00000 -0.04353 -0.04357 -3.09180 D71 0.99393 -0.00019 0.00000 -0.03509 -0.03457 0.95936 D72 -1.11882 -0.00010 0.00000 -0.03373 -0.03380 -1.15262 D73 -0.92495 -0.00022 0.00000 -0.04339 -0.04313 -0.96808 D74 3.11721 0.00000 0.00000 -0.03495 -0.03413 3.08308 D75 1.00447 0.00009 0.00000 -0.03359 -0.03336 0.97111 D76 -0.09394 -0.00007 0.00000 0.05312 0.05305 -0.04089 D77 1.71919 -0.00059 0.00000 0.02923 0.02865 1.74784 D78 -1.90523 -0.00041 0.00000 0.02928 0.02906 -1.87616 D79 1.77098 0.00066 0.00000 0.04905 0.04920 1.82018 D80 -2.69907 0.00014 0.00000 0.02516 0.02480 -2.67427 D81 -0.04030 0.00032 0.00000 0.02522 0.02521 -0.01509 D82 -1.84140 0.00044 0.00000 0.04102 0.04137 -1.80003 D83 -0.02827 -0.00009 0.00000 0.01713 0.01697 -0.01130 D84 2.63050 0.00010 0.00000 0.01718 0.01738 2.64788 D85 -1.38022 -0.00003 0.00000 0.06664 0.06705 -1.31316 D86 2.30469 -0.00027 0.00000 0.06587 0.06613 2.37082 D87 -1.89135 -0.00097 0.00000 -0.03434 -0.03414 -1.92549 D88 1.26356 -0.00059 0.00000 -0.03424 -0.03404 1.22952 D89 0.05684 -0.00049 0.00000 -0.03093 -0.03094 0.02590 D90 -3.07144 -0.00010 0.00000 -0.03083 -0.03084 -3.10228 D91 2.74696 -0.00034 0.00000 -0.03098 -0.03110 2.71586 D92 -0.38132 0.00005 0.00000 -0.03088 -0.03100 -0.41232 Item Value Threshold Converged? Maximum Force 0.003425 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.195122 0.001800 NO RMS Displacement 0.046867 0.001200 NO Predicted change in Energy=-6.146551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204476 -0.654194 0.343526 2 1 0 -2.134685 -1.216151 0.522182 3 6 0 -0.055444 -1.305973 -0.094595 4 1 0 -0.076139 -2.391000 -0.287559 5 6 0 1.286149 -0.705417 0.139306 6 1 0 1.680387 -1.119259 1.109088 7 1 0 1.997661 -1.045333 -0.660377 8 6 0 1.271452 0.818956 0.210966 9 1 0 1.568540 1.148994 1.245544 10 8 0 -2.324412 0.148207 -2.674090 11 1 0 2.036073 1.243669 -0.492298 12 1 0 -0.089147 2.497132 -0.256782 13 6 0 -1.552185 -1.018557 -2.502326 14 6 0 -0.062842 1.409729 -0.076949 15 6 0 -1.212195 0.747450 0.344512 16 1 0 -2.151113 1.299034 0.508042 17 6 0 -0.155612 -0.628314 -2.166782 18 1 0 0.677560 -1.298523 -2.391132 19 6 0 -0.114991 0.779090 -2.143684 20 1 0 0.761692 1.400256 -2.338123 21 6 0 -1.481528 1.261382 -2.485834 22 8 0 -1.991629 2.359611 -2.640358 23 8 0 -2.136628 -2.079377 -2.654833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101363 0.000000 3 C 1.391776 2.170651 0.000000 4 H 2.165157 2.504708 1.102246 0.000000 5 C 2.499509 3.479878 1.488371 2.208899 0.000000 6 H 3.020729 3.861168 2.120571 2.579405 1.125684 7 H 3.378534 4.301617 2.145526 2.500092 1.123070 8 C 2.884088 3.979985 2.523756 3.516866 1.526127 9 H 3.428519 4.453205 3.234217 4.193678 2.177693 10 O 3.317244 3.480462 3.730503 4.147027 4.656181 11 H 3.847290 4.947232 3.321639 4.208821 2.181799 12 H 3.396349 4.310392 3.806712 4.888247 3.507798 13 C 2.890075 3.086421 2.849564 2.994579 3.890041 14 C 2.395810 3.398049 2.715769 3.806583 2.518012 15 C 1.401666 2.176760 2.397381 3.397059 2.897353 16 H 2.176760 2.515278 3.397214 4.307534 3.996067 17 C 2.720741 3.390105 2.182480 2.577762 2.720784 18 H 3.381652 4.050050 2.410692 2.487286 2.669321 19 C 3.070423 3.894482 2.924005 3.673715 3.062516 20 H 3.908685 4.839000 3.608990 4.390945 3.293413 21 C 3.428041 3.951321 3.787223 4.488588 4.291817 22 O 4.313489 4.775792 4.864795 5.636760 5.278708 23 O 3.448218 3.292201 3.388850 3.153841 4.627136 6 7 8 9 10 6 H 0.000000 7 H 1.799203 0.000000 8 C 2.174978 2.182245 0.000000 9 H 2.275105 2.937984 1.125851 0.000000 10 O 5.653080 4.915272 4.658722 5.614284 0.000000 11 H 2.876522 2.295487 1.122322 1.802123 4.997407 12 H 4.251486 4.131188 2.210496 2.611970 4.044408 13 C 4.847883 3.999363 4.325659 5.337015 1.409672 14 C 3.292614 3.257820 1.487362 2.116218 3.667598 15 C 3.526501 3.811436 2.488262 2.950522 3.272320 16 H 4.570534 4.906484 3.468815 3.795028 3.388274 17 C 3.787248 2.660780 3.128065 4.216100 2.358822 18 H 3.645455 2.191412 3.406954 4.473209 3.344388 19 C 4.172246 3.161016 2.732799 3.802365 2.358153 20 H 4.367519 3.212998 2.663760 3.681957 3.347318 21 C 5.346833 4.556093 3.879094 4.820657 1.408919 22 O 6.296394 5.606104 4.599061 5.407461 2.236557 23 O 5.445964 4.705258 5.313016 6.274041 2.235568 11 12 13 14 15 11 H 0.000000 12 H 2.478547 0.000000 13 C 4.693983 4.420749 0.000000 14 C 2.146050 1.102487 3.741279 0.000000 15 C 3.390829 2.164296 3.367323 1.391853 0.000000 16 H 4.305376 2.504416 3.846070 2.171484 1.101160 17 C 3.333422 3.663460 1.488387 2.920553 3.052163 18 H 3.451647 4.421571 2.250002 3.638442 3.903963 19 C 2.751361 2.552006 2.329310 2.161439 2.719555 20 H 2.248474 2.501809 3.351364 2.406835 3.393953 21 C 4.043268 2.904217 2.281093 2.799536 2.889209 22 O 4.699135 3.052832 3.409425 3.345678 3.480809 23 O 5.755921 5.557631 1.220726 4.808319 4.223932 16 17 18 19 20 16 H 0.000000 17 C 3.853749 0.000000 18 H 4.811850 1.092560 0.000000 19 C 3.383458 1.408180 2.237374 0.000000 20 H 4.073737 2.232913 2.700610 1.091891 0.000000 21 C 3.068071 2.330408 3.350185 1.488991 2.252363 22 O 3.326061 3.538775 4.535264 2.503298 2.931294 23 O 4.627920 2.503637 2.932392 3.538237 4.539648 21 22 23 21 C 0.000000 22 O 1.220732 0.000000 23 O 3.408575 4.441379 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865728 0.746860 1.420852 2 1 0 -0.386366 1.336974 2.217707 3 6 0 -1.331769 1.364448 0.263946 4 1 0 -1.203130 2.450713 0.128199 5 6 0 -2.391955 0.720250 -0.558408 6 1 0 -3.384851 1.115605 -0.204833 7 1 0 -2.288260 1.042168 -1.629343 8 6 0 -2.395782 -0.803288 -0.469634 9 1 0 -3.352055 -1.148729 0.013845 10 8 0 2.139456 -0.001657 0.232283 11 1 0 -2.379414 -1.247860 -1.500020 12 1 0 -1.091235 -2.434643 0.253643 13 6 0 1.462805 1.138977 -0.245494 14 6 0 -1.269893 -1.349709 0.334134 15 6 0 -0.825164 -0.653816 1.454492 16 1 0 -0.300079 -1.176295 2.269265 17 6 0 0.285064 0.702635 -1.044134 18 1 0 -0.126958 1.347394 -1.824013 19 6 0 0.276902 -0.705462 -1.031219 20 1 0 -0.153250 -1.352962 -1.797990 21 6 0 1.461790 -1.142113 -0.242250 22 8 0 1.947551 -2.222668 0.052072 23 8 0 1.941491 2.218693 0.063122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2536959 0.8616126 0.6534007 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7740507411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.011267 0.001884 0.003652 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513470322775E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007726 0.001093332 -0.001336017 2 1 0.000348044 0.000599589 -0.000045365 3 6 -0.002381602 0.000604238 0.002001929 4 1 -0.000095524 0.000003553 0.000026049 5 6 0.001688177 0.001842996 0.000316121 6 1 -0.000093188 0.000559253 0.000349959 7 1 0.000516464 0.000468823 0.000374302 8 6 0.001746589 -0.002699237 -0.001354419 9 1 0.000270101 -0.000680215 0.000097284 10 8 -0.000504895 0.000050992 -0.000789356 11 1 0.000591317 -0.000540394 0.000192142 12 1 0.000027992 0.000110480 -0.000084999 13 6 -0.000544005 0.000147075 0.000635363 14 6 -0.002485551 0.001659005 0.003228890 15 6 -0.000032213 -0.002047874 -0.001163493 16 1 0.000282247 -0.000572922 0.000257109 17 6 -0.000342897 0.003053715 -0.001388927 18 1 -0.000030070 0.000035943 0.000502010 19 6 -0.000480340 -0.003749813 -0.002214931 20 1 0.000449998 0.000509314 0.000318566 21 6 -0.000198558 -0.000437673 0.000017513 22 8 0.000003161 -0.000570481 0.000287471 23 8 0.000257025 0.000560300 -0.000227200 ------------------------------------------------------------------- Cartesian Forces: Max 0.003749813 RMS 0.001172163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003037914 RMS 0.000546747 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 16 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 --- -0.05197 0.00077 0.00490 0.01050 0.01401 Eigenvalues --- 0.01526 0.01761 0.01942 0.02224 0.02777 Eigenvalues --- 0.03170 0.03367 0.03470 0.03718 0.03840 Eigenvalues --- 0.04205 0.04589 0.05035 0.05179 0.05754 Eigenvalues --- 0.06278 0.06515 0.07163 0.07523 0.07652 Eigenvalues --- 0.08406 0.08793 0.09112 0.09603 0.10404 Eigenvalues --- 0.10972 0.11423 0.13007 0.14457 0.15668 Eigenvalues --- 0.15866 0.18660 0.20654 0.24999 0.25025 Eigenvalues --- 0.26018 0.27532 0.29759 0.30642 0.31295 Eigenvalues --- 0.31419 0.31433 0.31657 0.32535 0.32686 Eigenvalues --- 0.32744 0.32989 0.33887 0.34051 0.34082 Eigenvalues --- 0.34927 0.36506 0.41872 0.42259 0.50240 Eigenvalues --- 0.57003 0.96210 1.009221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D80 D84 D91 1 0.47671 0.46270 -0.19282 0.18664 0.18464 D56 D59 D2 D62 D77 1 -0.17945 -0.15834 -0.14978 0.13888 -0.13295 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00261 -0.00261 0.00240 -0.05197 2 R2 0.05578 -0.10644 -0.00051 0.00077 3 R3 -0.03478 0.04241 -0.00024 0.00490 4 R4 0.00666 -0.00790 0.00035 0.01050 5 R5 0.02542 -0.02912 -0.00028 0.01401 6 R6 -0.27103 0.47671 0.00000 0.01526 7 R7 -0.00260 -0.00092 0.00017 0.01761 8 R8 -0.00156 -0.00074 -0.00019 0.01942 9 R9 0.00785 -0.01961 0.00016 0.02224 10 R10 -0.00196 -0.00566 -0.00002 0.02777 11 R11 0.00043 -0.00493 0.00023 0.03170 12 R12 0.01564 -0.02822 -0.00016 0.03367 13 R13 0.00063 -0.02057 0.00011 0.03470 14 R14 0.00063 -0.02135 -0.00005 0.03718 15 R15 0.32439 -0.00609 0.00018 0.03840 16 R16 0.00662 -0.00671 0.00019 0.04205 17 R17 0.00492 -0.02587 -0.00028 0.04589 18 R18 0.00066 -0.01331 0.00012 0.05035 19 R19 0.05372 -0.10628 -0.00061 0.05179 20 R20 -0.24166 0.46270 0.00113 0.05754 21 R21 -0.00257 -0.00322 0.00063 0.06278 22 R22 0.01169 -0.01252 -0.00077 0.06515 23 R23 0.05732 -0.13035 -0.00018 0.07163 24 R24 0.00341 -0.00752 -0.00001 0.07523 25 R25 0.00466 -0.02420 -0.00041 0.07652 26 R26 0.00066 -0.01257 0.00059 0.08406 27 A1 -0.00649 0.00618 -0.00110 0.08793 28 A2 0.02684 -0.03275 -0.00014 0.09112 29 A3 -0.01816 0.02379 -0.00036 0.09603 30 A4 -0.01587 0.01010 0.00004 0.10404 31 A5 -0.04446 0.02096 -0.00017 0.10972 32 A6 0.07849 -0.06609 0.00019 0.11423 33 A7 0.00291 0.01405 -0.00085 0.13007 34 A8 0.01471 -0.01374 -0.00032 0.14457 35 A9 0.06329 -0.04287 0.00001 0.15668 36 A10 0.00639 -0.01969 -0.00056 0.15866 37 A11 -0.00215 0.00979 -0.00051 0.18660 38 A12 -0.01444 0.01853 -0.00025 0.20654 39 A13 0.00415 -0.01374 -0.00012 0.24999 40 A14 -0.00069 -0.00187 0.00005 0.25025 41 A15 0.00790 0.00419 0.00125 0.26018 42 A16 0.00031 -0.00542 -0.00079 0.27532 43 A17 0.02265 -0.01093 0.00046 0.29759 44 A18 -0.02484 0.02057 0.00018 0.30642 45 A19 -0.00190 -0.00353 -0.00036 0.31295 46 A20 0.01031 -0.00447 -0.00103 0.31419 47 A21 -0.00560 0.00249 -0.00014 0.31433 48 A22 0.00877 -0.02520 -0.00133 0.31657 49 A23 -0.08166 0.05985 0.00295 0.32535 50 A24 0.00425 -0.00090 -0.00005 0.32686 51 A25 -0.00087 -0.00223 0.00145 0.32744 52 A26 -0.00339 0.00319 -0.00033 0.32989 53 A27 -0.00054 0.01311 0.00201 0.33887 54 A28 -0.05024 0.02359 0.00001 0.34051 55 A29 0.08268 -0.04572 -0.00080 0.34082 56 A30 -0.01626 0.01406 -0.00202 0.34927 57 A31 0.02137 -0.02241 0.00109 0.36506 58 A32 0.06337 -0.05810 -0.00152 0.41872 59 A33 -0.02005 0.02629 0.00017 0.42259 60 A34 0.02790 -0.03187 -0.00278 0.50240 61 A35 -0.00531 0.00472 -0.00084 0.57003 62 A36 0.07954 -0.05477 0.00000 0.96210 63 A37 0.10260 -0.10913 -0.00085 1.00922 64 A38 -0.00351 -0.00995 0.000001000.00000 65 A39 -0.02714 0.02484 0.000001000.00000 66 A40 -0.00872 0.01406 0.000001000.00000 67 A41 -0.05197 0.04763 0.000001000.00000 68 A42 0.01011 -0.01469 0.000001000.00000 69 A43 0.09809 -0.09707 0.000001000.00000 70 A44 0.07112 -0.06165 0.000001000.00000 71 A45 -0.06212 0.04624 0.000001000.00000 72 A46 -0.00813 0.01255 0.000001000.00000 73 A47 -0.01839 0.02781 0.000001000.00000 74 A48 -0.06552 0.07058 0.000001000.00000 75 A49 0.00404 -0.00049 0.000001000.00000 76 A50 -0.00093 -0.00175 0.000001000.00000 77 A51 -0.00318 0.00278 0.000001000.00000 78 D1 0.00053 -0.00856 0.000001000.00000 79 D2 0.17592 -0.14978 0.000001000.00000 80 D3 0.06264 -0.06330 0.000001000.00000 81 D4 -0.01615 0.01250 0.000001000.00000 82 D5 0.15925 -0.12871 0.000001000.00000 83 D6 0.04597 -0.04224 0.000001000.00000 84 D7 -0.03066 0.01515 0.000001000.00000 85 D8 -0.01540 0.01041 0.000001000.00000 86 D9 -0.01750 -0.00181 0.000001000.00000 87 D10 -0.00224 -0.00655 0.000001000.00000 88 D11 -0.12114 0.12031 0.000001000.00000 89 D12 -0.11387 0.09841 0.000001000.00000 90 D13 -0.11558 0.12474 0.000001000.00000 91 D14 0.05121 -0.01482 0.000001000.00000 92 D15 0.05848 -0.03671 0.000001000.00000 93 D16 0.05677 -0.01038 0.000001000.00000 94 D17 0.00168 0.02042 0.000001000.00000 95 D18 0.00895 -0.00148 0.000001000.00000 96 D19 0.00724 0.02486 0.000001000.00000 97 D20 -0.03530 0.03026 0.000001000.00000 98 D21 -0.03273 0.02952 0.000001000.00000 99 D22 -0.01410 0.02058 0.000001000.00000 100 D23 -0.02988 0.02202 0.000001000.00000 101 D24 -0.02731 0.02128 0.000001000.00000 102 D25 -0.00869 0.01235 0.000001000.00000 103 D26 -0.01271 0.02618 0.000001000.00000 104 D27 -0.01014 0.02544 0.000001000.00000 105 D28 0.00848 0.01650 0.000001000.00000 106 D29 -0.05403 0.00361 0.000001000.00000 107 D30 -0.04301 -0.01019 0.000001000.00000 108 D31 -0.05108 -0.00039 0.000001000.00000 109 D32 -0.05215 0.01782 0.000001000.00000 110 D33 -0.04113 0.00403 0.000001000.00000 111 D34 -0.04920 0.01382 0.000001000.00000 112 D35 -0.06127 0.03310 0.000001000.00000 113 D36 -0.05024 0.01931 0.000001000.00000 114 D37 -0.05831 0.02911 0.000001000.00000 115 D38 -0.05305 -0.01164 0.000001000.00000 116 D39 -0.04161 -0.02601 0.000001000.00000 117 D40 -0.03334 -0.03194 0.000001000.00000 118 D41 0.01066 0.01068 0.000001000.00000 119 D42 0.19098 -0.12643 0.000001000.00000 120 D43 0.07807 -0.03616 0.000001000.00000 121 D44 0.01864 0.00775 0.000001000.00000 122 D45 0.19897 -0.12937 0.000001000.00000 123 D46 0.08606 -0.03910 0.000001000.00000 124 D47 0.01813 0.01308 0.000001000.00000 125 D48 0.19846 -0.12403 0.000001000.00000 126 D49 0.08554 -0.03376 0.000001000.00000 127 D50 -0.00628 -0.00478 0.000001000.00000 128 D51 -0.00235 -0.02147 0.000001000.00000 129 D52 0.00745 0.00252 0.000001000.00000 130 D53 0.00254 0.04529 0.000001000.00000 131 D54 0.15963 -0.07116 0.000001000.00000 132 D55 0.02770 -0.02283 0.000001000.00000 133 D56 0.19106 -0.17945 0.000001000.00000 134 D57 0.00249 0.00551 0.000001000.00000 135 D58 0.02273 -0.00173 0.000001000.00000 136 D59 0.18609 -0.15834 0.000001000.00000 137 D60 -0.00248 0.02662 0.000001000.00000 138 D61 -0.16203 0.13024 0.000001000.00000 139 D62 -0.18086 0.13888 0.000001000.00000 140 D63 0.02150 -0.01164 0.000001000.00000 141 D64 0.00267 -0.00300 0.000001000.00000 142 D65 -0.03887 0.04729 0.000001000.00000 143 D66 -0.05770 0.05593 0.000001000.00000 144 D67 -0.01183 0.01527 0.000001000.00000 145 D68 0.01360 0.00758 0.000001000.00000 146 D69 0.01096 -0.00018 0.000001000.00000 147 D70 0.00757 0.01582 0.000001000.00000 148 D71 0.03301 0.00814 0.000001000.00000 149 D72 0.03037 0.00038 0.000001000.00000 150 D73 0.01080 0.01132 0.000001000.00000 151 D74 0.03623 0.00363 0.000001000.00000 152 D75 0.03359 -0.00413 0.000001000.00000 153 D76 -0.00133 -0.01445 0.000001000.00000 154 D77 0.10696 -0.13295 0.000001000.00000 155 D78 -0.08216 0.05571 0.000001000.00000 156 D79 0.08303 -0.07432 0.000001000.00000 157 D80 0.19132 -0.19282 0.000001000.00000 158 D81 0.00221 -0.00415 0.000001000.00000 159 D82 -0.11073 0.11647 0.000001000.00000 160 D83 -0.00244 -0.00203 0.000001000.00000 161 D84 -0.19155 0.18664 0.000001000.00000 162 D85 -0.15412 0.08108 0.000001000.00000 163 D86 0.05843 -0.12838 0.000001000.00000 164 D87 -0.04258 0.03801 0.000001000.00000 165 D88 -0.03642 -0.01591 0.000001000.00000 166 D89 -0.00617 0.00158 0.000001000.00000 167 D90 -0.00001 -0.05234 0.000001000.00000 168 D91 -0.19798 0.18464 0.000001000.00000 169 D92 -0.19182 0.13072 0.000001000.00000 RFO step: Lambda0=1.103005050D-04 Lambda=-4.39157879D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03546218 RMS(Int)= 0.00088241 Iteration 2 RMS(Cart)= 0.00102998 RMS(Int)= 0.00027125 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00027125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08128 -0.00061 0.00000 -0.00222 -0.00222 2.07905 R2 2.63008 -0.00160 0.00000 0.00109 0.00133 2.63141 R3 2.64877 -0.00238 0.00000 -0.01064 -0.01036 2.63841 R4 2.08294 -0.00001 0.00000 0.00061 0.00061 2.08356 R5 2.81261 0.00179 0.00000 0.00842 0.00841 2.82102 R6 4.12429 0.00115 0.00000 -0.02973 -0.02997 4.09432 R7 2.12723 0.00006 0.00000 0.00089 0.00089 2.12813 R8 2.12229 -0.00008 0.00000 -0.00100 -0.00100 2.12129 R9 2.88396 -0.00304 0.00000 -0.01058 -0.01054 2.87342 R10 2.12755 -0.00004 0.00000 -0.00015 -0.00015 2.12740 R11 2.12088 0.00008 0.00000 0.00112 0.00128 2.12216 R12 2.81071 0.00202 0.00000 0.01163 0.01125 2.82196 R13 2.66389 -0.00054 0.00000 0.00026 0.00030 2.66420 R14 2.66247 -0.00049 0.00000 0.00126 0.00130 2.66378 R15 4.24900 0.00083 0.00000 -0.07720 -0.07688 4.17212 R16 2.08340 0.00012 0.00000 0.00136 0.00136 2.08476 R17 2.81264 0.00051 0.00000 0.00386 0.00384 2.81648 R18 2.30684 -0.00058 0.00000 0.00036 0.00036 2.30720 R19 2.63022 -0.00064 0.00000 0.00422 0.00424 2.63447 R20 4.08453 0.00136 0.00000 -0.00954 -0.00953 4.07500 R21 2.08089 -0.00049 0.00000 -0.00126 -0.00126 2.07963 R22 2.06464 -0.00015 0.00000 0.00040 0.00040 2.06504 R23 2.66108 -0.00272 0.00000 -0.00013 -0.00050 2.66058 R24 2.06337 0.00089 0.00000 0.00398 0.00381 2.06719 R25 2.81379 0.00044 0.00000 0.00389 0.00388 2.81767 R26 2.30685 -0.00055 0.00000 0.00017 0.00017 2.30702 A1 2.10529 0.00010 0.00000 0.00306 0.00311 2.10840 A2 2.10072 -0.00059 0.00000 -0.00025 -0.00018 2.10054 A3 2.06357 0.00054 0.00000 -0.00151 -0.00166 2.06190 A4 2.09509 -0.00009 0.00000 -0.00231 -0.00231 2.09278 A5 2.10103 0.00034 0.00000 -0.00532 -0.00571 2.09533 A6 1.68664 -0.00033 0.00000 0.01006 0.01040 1.69704 A7 2.02821 -0.00021 0.00000 0.00110 0.00134 2.02955 A8 1.70981 -0.00004 0.00000 -0.00494 -0.00488 1.70494 A9 1.63614 0.00027 0.00000 0.01269 0.01219 1.64832 A10 1.87835 0.00050 0.00000 0.00132 0.00166 1.88002 A11 1.91456 0.00052 0.00000 0.00868 0.00900 1.92357 A12 1.98421 -0.00049 0.00000 -0.00326 -0.00442 1.97978 A13 1.85489 -0.00002 0.00000 0.00338 0.00317 1.85806 A14 1.90724 -0.00033 0.00000 -0.00643 -0.00616 1.90108 A15 1.91969 -0.00013 0.00000 -0.00325 -0.00282 1.91686 A16 1.91072 -0.00059 0.00000 -0.00953 -0.00958 1.90114 A17 1.91985 -0.00003 0.00000 -0.00295 -0.00201 1.91784 A18 1.97827 0.00014 0.00000 0.00340 0.00257 1.98084 A19 1.85991 0.00020 0.00000 0.00184 0.00171 1.86162 A20 1.87357 0.00013 0.00000 0.00546 0.00600 1.87957 A21 1.91725 0.00015 0.00000 0.00180 0.00133 1.91859 A22 1.88593 -0.00109 0.00000 -0.00268 -0.00272 1.88320 A23 1.72604 -0.00001 0.00000 0.03053 0.02978 1.75582 A24 1.90125 0.00048 0.00000 0.00182 0.00172 1.90297 A25 2.02837 -0.00036 0.00000 -0.00083 -0.00079 2.02758 A26 2.35356 -0.00012 0.00000 -0.00101 -0.00096 2.35260 A27 2.03168 -0.00010 0.00000 -0.00360 -0.00357 2.02811 A28 2.08654 0.00006 0.00000 0.00854 0.00837 2.09491 A29 1.66177 -0.00025 0.00000 -0.01177 -0.01228 1.64949 A30 2.09325 0.00021 0.00000 -0.00030 -0.00018 2.09307 A31 1.70241 0.00016 0.00000 0.00345 0.00362 1.70603 A32 1.70196 -0.00034 0.00000 -0.00337 -0.00314 1.69882 A33 2.06129 -0.00011 0.00000 0.00033 -0.00005 2.06123 A34 2.10099 -0.00033 0.00000 -0.00083 -0.00068 2.10031 A35 2.10683 0.00047 0.00000 0.00220 0.00238 2.10920 A36 1.74742 0.00031 0.00000 -0.00506 -0.00475 1.74267 A37 1.54029 -0.00020 0.00000 0.00933 0.00949 1.54978 A38 1.86861 -0.00023 0.00000 0.00669 0.00617 1.87478 A39 2.10414 -0.00008 0.00000 0.00100 0.00098 2.10512 A40 1.86796 0.00010 0.00000 0.00023 0.00032 1.86829 A41 2.20739 0.00006 0.00000 -0.00703 -0.00713 2.20027 A42 1.88387 0.00010 0.00000 -0.00520 -0.00540 1.87847 A43 1.55571 -0.00032 0.00000 -0.00546 -0.00553 1.55019 A44 1.71869 0.00007 0.00000 0.02543 0.02564 1.74433 A45 2.20039 0.00007 0.00000 -0.00198 -0.00233 2.19806 A46 1.86866 -0.00013 0.00000 -0.00201 -0.00201 1.86665 A47 2.10794 0.00015 0.00000 -0.00200 -0.00171 2.10624 A48 1.84342 0.00037 0.00000 -0.01607 -0.01735 1.82607 A49 1.90058 0.00064 0.00000 0.00306 0.00298 1.90356 A50 2.03075 -0.00054 0.00000 -0.00308 -0.00304 2.02771 A51 2.35179 -0.00011 0.00000 0.00004 0.00008 2.35187 D1 0.02355 0.00010 0.00000 0.00674 0.00668 0.03023 D2 -2.74265 0.00001 0.00000 0.02654 0.02622 -2.71643 D3 1.82482 -0.00018 0.00000 0.00655 0.00677 1.83159 D4 -2.94214 -0.00012 0.00000 -0.00154 -0.00160 -2.94374 D5 0.57485 -0.00021 0.00000 0.01826 0.01793 0.59278 D6 -1.14087 -0.00040 0.00000 -0.00172 -0.00152 -1.14238 D7 -2.98033 -0.00018 0.00000 0.00409 0.00400 -2.97633 D8 -0.01696 0.00009 0.00000 0.01494 0.01488 -0.00208 D9 -0.01417 0.00011 0.00000 0.01269 0.01259 -0.00157 D10 2.94920 0.00038 0.00000 0.02354 0.02347 2.97267 D11 1.61582 -0.00019 0.00000 -0.07778 -0.07777 1.53805 D12 -2.65643 0.00032 0.00000 -0.06855 -0.06834 -2.72477 D13 -0.49901 0.00019 0.00000 -0.06851 -0.06837 -0.56738 D14 -1.16418 -0.00030 0.00000 -0.05807 -0.05823 -1.22241 D15 0.84676 0.00022 0.00000 -0.04884 -0.04880 0.79795 D16 3.00417 0.00008 0.00000 -0.04880 -0.04883 2.95534 D17 -2.92307 -0.00036 0.00000 -0.05919 -0.05923 -2.98231 D18 -0.91213 0.00016 0.00000 -0.04996 -0.04981 -0.96194 D19 1.24528 0.00002 0.00000 -0.04992 -0.04984 1.19544 D20 -0.90862 -0.00002 0.00000 -0.03549 -0.03553 -0.94414 D21 -3.01605 0.00008 0.00000 -0.03792 -0.03796 -3.05401 D22 1.03680 0.00015 0.00000 -0.03518 -0.03517 1.00163 D23 1.21509 -0.00020 0.00000 -0.03661 -0.03656 1.17853 D24 -0.89234 -0.00010 0.00000 -0.03904 -0.03900 -0.93134 D25 -3.12268 -0.00003 0.00000 -0.03629 -0.03620 3.12430 D26 -3.02375 -0.00036 0.00000 -0.03379 -0.03360 -3.05736 D27 1.15200 -0.00026 0.00000 -0.03622 -0.03604 1.11596 D28 -1.07834 -0.00020 0.00000 -0.03347 -0.03324 -1.11158 D29 2.00935 0.00018 0.00000 0.08636 0.08630 2.09565 D30 -2.23568 0.00007 0.00000 0.08130 0.08165 -2.15403 D31 -0.08171 0.00034 0.00000 0.08387 0.08372 0.00201 D32 -0.08926 0.00010 0.00000 0.09141 0.09141 0.00216 D33 1.94890 -0.00002 0.00000 0.08635 0.08677 2.03566 D34 -2.18032 0.00026 0.00000 0.08892 0.08883 -2.09149 D35 -2.11921 0.00040 0.00000 0.09290 0.09273 -2.02649 D36 -0.08106 0.00028 0.00000 0.08784 0.08808 0.00702 D37 2.07291 0.00055 0.00000 0.09040 0.09015 2.16306 D38 1.55312 0.00034 0.00000 0.05524 0.05532 1.60845 D39 -2.66040 -0.00026 0.00000 0.04336 0.04383 -2.61657 D40 -0.63610 0.00007 0.00000 0.05172 0.05252 -0.58358 D41 -2.91610 -0.00020 0.00000 -0.04803 -0.04813 -2.96423 D42 0.62322 -0.00071 0.00000 -0.06015 -0.06044 0.56279 D43 -1.15167 -0.00017 0.00000 -0.05098 -0.05108 -1.20275 D44 1.25495 0.00036 0.00000 -0.04197 -0.04185 1.21310 D45 -1.48891 -0.00016 0.00000 -0.05408 -0.05416 -1.54307 D46 3.01938 0.00038 0.00000 -0.04491 -0.04480 2.97458 D47 -0.76071 -0.00002 0.00000 -0.04808 -0.04790 -0.80860 D48 2.77861 -0.00053 0.00000 -0.06019 -0.06020 2.71841 D49 1.00372 0.00000 0.00000 -0.05102 -0.05084 0.95288 D50 0.01671 -0.00024 0.00000 -0.00413 -0.00420 0.01251 D51 -3.12209 -0.00008 0.00000 0.00015 0.00003 -3.12206 D52 -0.02611 0.00027 0.00000 0.01204 0.01208 -0.01403 D53 3.10485 0.00023 0.00000 0.01326 0.01331 3.11815 D54 -0.27588 -0.00017 0.00000 -0.07796 -0.07815 -0.35403 D55 1.94551 0.00002 0.00000 -0.00041 -0.00076 1.94475 D56 -2.69743 -0.00004 0.00000 0.00779 0.00779 -2.68964 D57 -0.00041 0.00012 0.00000 -0.00577 -0.00570 -0.00611 D58 -1.19962 -0.00019 0.00000 -0.00582 -0.00611 -1.20573 D59 0.44063 -0.00025 0.00000 0.00238 0.00244 0.44307 D60 3.13764 -0.00009 0.00000 -0.01118 -0.01105 3.12660 D61 -0.59775 0.00050 0.00000 0.00886 0.00912 -0.58863 D62 2.72269 0.00031 0.00000 -0.00170 -0.00148 2.72120 D63 2.95570 0.00004 0.00000 -0.00303 -0.00297 2.95273 D64 -0.00705 -0.00014 0.00000 -0.01359 -0.01358 -0.02062 D65 1.15416 0.00001 0.00000 -0.00494 -0.00526 1.14890 D66 -1.80859 -0.00017 0.00000 -0.01551 -0.01586 -1.82445 D67 1.13971 0.00022 0.00000 -0.02873 -0.02876 1.11095 D68 -1.09232 0.00025 0.00000 -0.02320 -0.02288 -1.11520 D69 3.07889 0.00014 0.00000 -0.02211 -0.02212 3.05677 D70 -3.09180 0.00010 0.00000 -0.03413 -0.03421 -3.12601 D71 0.95936 0.00012 0.00000 -0.02861 -0.02833 0.93103 D72 -1.15262 0.00001 0.00000 -0.02751 -0.02757 -1.18019 D73 -0.96808 0.00028 0.00000 -0.03442 -0.03429 -1.00237 D74 3.08308 0.00030 0.00000 -0.02890 -0.02841 3.05467 D75 0.97111 0.00019 0.00000 -0.02780 -0.02765 0.94346 D76 -0.04089 -0.00018 0.00000 0.04128 0.04118 0.00029 D77 1.74784 -0.00049 0.00000 0.02877 0.02833 1.77618 D78 -1.87616 -0.00025 0.00000 0.01557 0.01533 -1.86083 D79 1.82018 0.00011 0.00000 0.03844 0.03851 1.85869 D80 -2.67427 -0.00019 0.00000 0.02594 0.02566 -2.64861 D81 -0.01509 0.00005 0.00000 0.01273 0.01267 -0.00243 D82 -1.80003 0.00025 0.00000 0.02668 0.02692 -1.77311 D83 -0.01130 -0.00006 0.00000 0.01418 0.01407 0.00278 D84 2.64788 0.00018 0.00000 0.00097 0.00107 2.64896 D85 -1.31316 0.00037 0.00000 0.05537 0.05544 -1.25773 D86 2.37082 0.00018 0.00000 0.07022 0.07016 2.44098 D87 -1.92549 -0.00028 0.00000 -0.01939 -0.01933 -1.94482 D88 1.22952 -0.00022 0.00000 -0.02092 -0.02086 1.20866 D89 0.02590 -0.00018 0.00000 -0.01567 -0.01568 0.01022 D90 -3.10228 -0.00012 0.00000 -0.01720 -0.01720 -3.11948 D91 2.71586 0.00002 0.00000 -0.02803 -0.02805 2.68781 D92 -0.41232 0.00008 0.00000 -0.02955 -0.02958 -0.44189 Item Value Threshold Converged? Maximum Force 0.003038 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.138356 0.001800 NO RMS Displacement 0.035430 0.001200 NO Predicted change in Energy=-2.056173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215410 -0.640678 0.338130 2 1 0 -2.150056 -1.193392 0.515202 3 6 0 -0.071738 -1.298127 -0.107721 4 1 0 -0.105272 -2.380623 -0.314455 5 6 0 1.277093 -0.718077 0.161932 6 1 0 1.620245 -1.099992 1.164238 7 1 0 2.018671 -1.093700 -0.592432 8 6 0 1.288243 0.802279 0.183355 9 1 0 1.638797 1.150666 1.194839 10 8 0 -2.325188 0.120100 -2.697710 11 1 0 2.030181 1.189386 -0.565513 12 1 0 -0.068533 2.501357 -0.233985 13 6 0 -1.527064 -1.028729 -2.522171 14 6 0 -0.052225 1.411014 -0.066815 15 6 0 -1.206606 0.755328 0.358617 16 1 0 -2.135009 1.314318 0.550138 17 6 0 -0.143542 -0.608737 -2.160481 18 1 0 0.709939 -1.253955 -2.382778 19 6 0 -0.133479 0.798874 -2.132906 20 1 0 0.730869 1.438808 -2.332971 21 6 0 -1.511179 1.250371 -2.481201 22 8 0 -2.049966 2.336902 -2.621067 23 8 0 -2.082282 -2.101983 -2.696800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100186 0.000000 3 C 1.392482 2.172189 0.000000 4 H 2.164644 2.505791 1.102570 0.000000 5 C 2.499921 3.477940 1.492821 2.214031 0.000000 6 H 2.989040 3.826897 2.126015 2.608439 1.126157 7 H 3.395653 4.314520 2.155585 2.498915 1.122541 8 C 2.893848 3.989326 2.519122 3.510066 1.520548 9 H 3.476976 4.506875 3.258708 4.217789 2.165624 10 O 3.320650 3.475447 3.714492 4.106282 4.675096 11 H 3.834001 4.931527 3.288671 4.167512 2.175945 12 H 3.393380 4.306412 3.801583 4.882782 3.511726 13 C 2.903279 3.104974 2.831981 2.953493 3.894125 14 C 2.392994 3.394490 2.709519 3.800085 2.520405 15 C 1.396184 2.170743 2.392085 3.391187 2.894541 16 H 2.170857 2.507999 3.393337 4.303481 3.990461 17 C 2.719003 3.395173 2.166619 2.559073 2.724657 18 H 3.389162 4.072042 2.406004 2.492370 2.661649 19 C 3.057598 3.879198 2.915922 3.662890 3.091462 20 H 3.904746 4.831178 3.617558 4.400180 3.342911 21 C 3.407664 3.919001 3.768320 4.455949 4.316874 22 O 4.280107 4.723259 4.841873 5.599763 5.305403 23 O 3.478172 3.338725 3.375175 3.108340 4.623088 6 7 8 9 10 6 H 0.000000 7 H 1.801298 0.000000 8 C 2.165870 2.174881 0.000000 9 H 2.250942 2.894101 1.125772 0.000000 10 O 5.654176 4.977411 4.671487 5.650414 0.000000 11 H 2.898506 2.283274 1.122999 1.803751 4.965771 12 H 4.216244 4.172451 2.214019 2.604013 4.102782 13 C 4.847705 4.037370 4.312588 5.346831 1.409831 14 C 3.258496 3.292184 1.493318 2.125819 3.708697 15 C 3.475964 3.837423 2.501439 2.991969 3.316003 16 H 4.506434 4.935290 3.480714 3.831976 3.465666 17 C 3.795527 2.714614 3.087805 4.186932 2.362076 18 H 3.665199 2.223466 3.338798 4.409572 3.346522 19 C 4.189558 3.253713 2.717788 3.786636 2.362906 20 H 4.412138 3.331892 2.654756 3.654149 3.348359 21 C 5.349696 4.639176 3.890682 4.842062 1.409609 22 O 6.293745 5.695454 4.622066 5.438315 2.235136 23 O 5.442454 4.718349 5.300044 6.290549 2.235321 11 12 13 14 15 11 H 0.000000 12 H 2.497154 0.000000 13 C 4.626288 4.452484 0.000000 14 C 2.152727 1.103205 3.762482 0.000000 15 C 3.393997 2.166796 3.403600 1.394099 0.000000 16 H 4.313826 2.508831 3.911336 2.174390 1.100492 17 C 3.240716 3.659193 1.490419 2.910527 3.055590 18 H 3.318947 4.396101 2.252630 3.612014 3.902001 19 C 2.700120 2.551190 2.331038 2.156398 2.713151 20 H 2.207789 2.484712 3.350044 2.397806 3.386089 21 C 4.026762 2.948927 2.279523 2.825529 2.898689 22 O 4.710594 3.106651 3.407445 3.372305 3.477233 23 O 5.682240 5.595658 1.220916 4.835194 4.273945 16 17 18 19 20 16 H 0.000000 17 C 3.874473 0.000000 18 H 4.826154 1.092773 0.000000 19 C 3.386817 1.407917 2.233361 0.000000 20 H 4.067071 2.233111 2.693305 1.093910 0.000000 21 C 3.095524 2.330145 3.348836 1.491045 2.254830 22 O 3.333084 3.538839 4.535209 2.505345 2.936429 23 O 4.713438 2.505222 2.935006 3.539884 4.536892 21 22 23 21 C 0.000000 22 O 1.220821 0.000000 23 O 3.407480 4.439649 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855606 0.698854 1.443075 2 1 0 -0.370025 1.257201 2.257243 3 6 0 -1.306659 1.353302 0.299722 4 1 0 -1.152623 2.439658 0.191250 5 6 0 -2.400726 0.755508 -0.521358 6 1 0 -3.381135 1.115784 -0.100373 7 1 0 -2.347608 1.137673 -1.575505 8 6 0 -2.393752 -0.765023 -0.523020 9 1 0 -3.371361 -1.135132 -0.105095 10 8 0 2.153309 0.004209 0.222167 11 1 0 -2.329730 -1.145530 -1.577649 12 1 0 -1.139504 -2.443106 0.193068 13 6 0 1.464332 1.141931 -0.245298 14 6 0 -1.296016 -1.356196 0.298861 15 6 0 -0.848843 -0.697314 1.443161 16 1 0 -0.355978 -1.250758 2.256712 17 6 0 0.275608 0.702150 -1.029439 18 1 0 -0.145862 1.343084 -1.807718 19 6 0 0.276508 -0.705762 -1.025584 20 1 0 -0.143089 -1.350216 -1.803565 21 6 0 1.468786 -1.137584 -0.241226 22 8 0 1.955919 -2.216162 0.058400 23 8 0 1.945161 2.223472 0.054218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556940 0.8575505 0.6516492 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5490385267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007584 0.000253 0.001299 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514391376565E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026351 -0.000056900 -0.000072276 2 1 -0.000249580 -0.000230704 -0.000111582 3 6 0.002563765 -0.000889530 -0.000809160 4 1 0.000209657 0.000084201 0.000320412 5 6 -0.001514249 -0.001579172 -0.000191702 6 1 -0.000405922 -0.000523911 -0.000180373 7 1 -0.000284384 -0.000429250 0.000078703 8 6 -0.001779535 0.002015442 -0.000356801 9 1 -0.000149953 0.000587506 -0.000143694 10 8 0.001618466 0.000018597 0.000271374 11 1 -0.000034557 0.000194585 0.000590338 12 1 0.000067133 -0.000517264 0.000377982 13 6 0.000131602 0.000120907 0.000089207 14 6 0.001273717 0.000371166 -0.000052983 15 6 0.001062164 0.000884173 -0.000137389 16 1 0.000089503 0.000200197 -0.000038774 17 6 -0.001519547 -0.001047744 0.000439770 18 1 -0.000164621 -0.000219965 0.000040754 19 6 -0.001301999 0.001000775 -0.000181310 20 1 -0.000789849 -0.000047209 -0.000160122 21 6 0.000243451 -0.000115161 -0.000166189 22 8 0.000420920 -0.000632730 0.000241651 23 8 0.000540170 0.000811990 0.000152164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002563765 RMS 0.000738848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002491686 RMS 0.000430805 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 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 --- -0.05071 0.00071 0.00441 0.00957 0.01377 Eigenvalues --- 0.01530 0.01756 0.01935 0.02200 0.02776 Eigenvalues --- 0.03162 0.03370 0.03496 0.03726 0.03859 Eigenvalues --- 0.04193 0.04545 0.05024 0.05193 0.05778 Eigenvalues --- 0.06252 0.06563 0.07140 0.07490 0.07635 Eigenvalues --- 0.08390 0.08771 0.09142 0.09584 0.10385 Eigenvalues --- 0.10897 0.11397 0.13052 0.14492 0.15701 Eigenvalues --- 0.15889 0.18621 0.20699 0.24999 0.25027 Eigenvalues --- 0.26063 0.27566 0.29679 0.30639 0.31296 Eigenvalues --- 0.31421 0.31433 0.31590 0.32563 0.32686 Eigenvalues --- 0.32755 0.32992 0.33954 0.34051 0.34084 Eigenvalues --- 0.34926 0.36484 0.41898 0.42254 0.50229 Eigenvalues --- 0.56976 0.96210 1.009441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D80 D84 D91 1 0.47626 0.46568 -0.19547 0.18443 0.18221 D56 D59 D2 D77 D62 1 -0.17531 -0.15506 -0.14710 -0.14014 0.13733 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00233 -0.00295 -0.00020 -0.05071 2 R2 0.05432 -0.10664 0.00012 0.00071 3 R3 -0.03344 0.04070 -0.00019 0.00441 4 R4 0.00638 -0.00771 -0.00019 0.00957 5 R5 0.02262 -0.02523 0.00003 0.01377 6 R6 -0.25950 0.47626 0.00000 0.01530 7 R7 -0.00256 -0.00069 0.00007 0.01756 8 R8 -0.00144 -0.00063 0.00016 0.01935 9 R9 0.00822 -0.02272 0.00012 0.02200 10 R10 -0.00182 -0.00558 0.00002 0.02776 11 R11 -0.00072 -0.00444 0.00001 0.03162 12 R12 0.01570 -0.02591 0.00012 0.03370 13 R13 -0.00002 -0.01912 0.00028 0.03496 14 R14 0.00007 -0.01970 -0.00008 0.03726 15 R15 0.33727 -0.01487 -0.00016 0.03859 16 R16 0.00630 -0.00589 0.00039 0.04193 17 R17 0.00436 -0.02308 -0.00029 0.04545 18 R18 0.00069 -0.01252 -0.00009 0.05024 19 R19 0.05250 -0.10469 -0.00025 0.05193 20 R20 -0.23199 0.46568 0.00022 0.05778 21 R21 -0.00236 -0.00312 -0.00025 0.06252 22 R22 0.01121 -0.01230 0.00036 0.06563 23 R23 0.05668 -0.13032 0.00004 0.07140 24 R24 0.00340 -0.00751 0.00006 0.07490 25 R25 0.00436 -0.02212 0.00031 0.07635 26 R26 0.00071 -0.01192 0.00039 0.08390 27 A1 -0.00663 0.00683 0.00090 0.08771 28 A2 0.02635 -0.03248 -0.00025 0.09142 29 A3 -0.01808 0.02315 -0.00039 0.09584 30 A4 -0.01578 0.01019 -0.00009 0.10385 31 A5 -0.04552 0.02385 -0.00072 0.10897 32 A6 0.07800 -0.06567 -0.00086 0.11397 33 A7 0.00221 0.01441 0.00009 0.13052 34 A8 0.01234 -0.01791 0.00029 0.14492 35 A9 0.06279 -0.04172 -0.00003 0.15701 36 A10 0.00570 -0.01912 -0.00027 0.15889 37 A11 -0.00243 0.01114 -0.00017 0.18621 38 A12 -0.01361 0.01993 0.00057 0.20699 39 A13 0.00372 -0.01285 0.00003 0.24999 40 A14 -0.00021 -0.00518 -0.00025 0.25027 41 A15 0.00786 0.00328 -0.00050 0.26063 42 A16 0.00111 -0.00703 0.00103 0.27566 43 A17 0.02039 -0.00936 -0.00002 0.29679 44 A18 -0.02266 0.01813 -0.00007 0.30639 45 A19 -0.00150 -0.00380 0.00026 0.31296 46 A20 0.00804 -0.00272 0.00075 0.31421 47 A21 -0.00443 0.00349 0.00017 0.31433 48 A22 0.00839 -0.02531 0.00100 0.31590 49 A23 -0.08342 0.06078 -0.00203 0.32563 50 A24 0.00436 -0.00067 -0.00022 0.32686 51 A25 -0.00108 -0.00246 -0.00136 0.32755 52 A26 -0.00330 0.00326 0.00051 0.32992 53 A27 0.00053 0.01411 -0.00250 0.33954 54 A28 -0.04920 0.02301 -0.00012 0.34051 55 A29 0.08488 -0.04764 0.00065 0.34084 56 A30 -0.01533 0.01329 0.00227 0.34926 57 A31 0.01751 -0.02608 -0.00140 0.36484 58 A32 0.06241 -0.05571 0.00148 0.41898 59 A33 -0.01960 0.02607 -0.00018 0.42254 60 A34 0.02716 -0.03211 -0.00062 0.50229 61 A35 -0.00564 0.00550 -0.00004 0.56976 62 A36 0.07782 -0.05004 0.00013 0.96210 63 A37 0.10204 -0.11090 -0.00131 1.00944 64 A38 -0.00456 -0.01126 0.000001000.00000 65 A39 -0.02850 0.02647 0.000001000.00000 66 A40 -0.00848 0.01360 0.000001000.00000 67 A41 -0.05156 0.04817 0.000001000.00000 68 A42 0.00992 -0.01387 0.000001000.00000 69 A43 0.09694 -0.09657 0.000001000.00000 70 A44 0.06865 -0.06504 0.000001000.00000 71 A45 -0.05926 0.04436 0.000001000.00000 72 A46 -0.00860 0.01330 0.000001000.00000 73 A47 -0.02163 0.03237 0.000001000.00000 74 A48 -0.05608 0.07156 0.000001000.00000 75 A49 0.00443 -0.00080 0.000001000.00000 76 A50 -0.00113 -0.00199 0.000001000.00000 77 A51 -0.00335 0.00333 0.000001000.00000 78 D1 0.00058 -0.00420 0.000001000.00000 79 D2 0.17047 -0.14710 0.000001000.00000 80 D3 0.05941 -0.06346 0.000001000.00000 81 D4 -0.01298 0.01572 0.000001000.00000 82 D5 0.15691 -0.12718 0.000001000.00000 83 D6 0.04585 -0.04354 0.000001000.00000 84 D7 -0.02947 0.01272 0.000001000.00000 85 D8 -0.01732 0.00980 0.000001000.00000 86 D9 -0.01924 -0.00322 0.000001000.00000 87 D10 -0.00709 -0.00613 0.000001000.00000 88 D11 -0.11316 0.11836 0.000001000.00000 89 D12 -0.10681 0.09823 0.000001000.00000 90 D13 -0.10829 0.12561 0.000001000.00000 91 D14 0.05424 -0.01851 0.000001000.00000 92 D15 0.06059 -0.03864 0.000001000.00000 93 D16 0.05911 -0.01126 0.000001000.00000 94 D17 0.00742 0.02081 0.000001000.00000 95 D18 0.01377 0.00067 0.000001000.00000 96 D19 0.01229 0.02806 0.000001000.00000 97 D20 -0.03185 0.03420 0.000001000.00000 98 D21 -0.02836 0.03226 0.000001000.00000 99 D22 -0.01098 0.02528 0.000001000.00000 100 D23 -0.02686 0.02505 0.000001000.00000 101 D24 -0.02338 0.02311 0.000001000.00000 102 D25 -0.00600 0.01613 0.000001000.00000 103 D26 -0.01062 0.02894 0.000001000.00000 104 D27 -0.00713 0.02700 0.000001000.00000 105 D28 0.01025 0.02002 0.000001000.00000 106 D29 -0.06338 0.00107 0.000001000.00000 107 D30 -0.05305 -0.01281 0.000001000.00000 108 D31 -0.05969 -0.00228 0.000001000.00000 109 D32 -0.06166 0.01605 0.000001000.00000 110 D33 -0.05133 0.00216 0.000001000.00000 111 D34 -0.05798 0.01270 0.000001000.00000 112 D35 -0.07041 0.03260 0.000001000.00000 113 D36 -0.06008 0.01871 0.000001000.00000 114 D37 -0.06673 0.02925 0.000001000.00000 115 D38 -0.06137 -0.01601 0.000001000.00000 116 D39 -0.05009 -0.03148 0.000001000.00000 117 D40 -0.04370 -0.03500 0.000001000.00000 118 D41 0.01873 0.01676 0.000001000.00000 119 D42 0.19727 -0.12438 0.000001000.00000 120 D43 0.08241 -0.03479 0.000001000.00000 121 D44 0.02600 0.01609 0.000001000.00000 122 D45 0.20454 -0.12504 0.000001000.00000 123 D46 0.08967 -0.03545 0.000001000.00000 124 D47 0.02564 0.02028 0.000001000.00000 125 D48 0.20418 -0.12086 0.000001000.00000 126 D49 0.08932 -0.03127 0.000001000.00000 127 D50 -0.00553 -0.00963 0.000001000.00000 128 D51 -0.00191 -0.02566 0.000001000.00000 129 D52 0.00621 0.00711 0.000001000.00000 130 D53 0.00145 0.05520 0.000001000.00000 131 D54 0.17015 -0.06797 0.000001000.00000 132 D55 0.02621 -0.01960 0.000001000.00000 133 D56 0.18786 -0.17531 0.000001000.00000 134 D57 0.00272 0.00847 0.000001000.00000 135 D58 0.02166 0.00064 0.000001000.00000 136 D59 0.18331 -0.15506 0.000001000.00000 137 D60 -0.00183 0.02871 0.000001000.00000 138 D61 -0.16332 0.13065 0.000001000.00000 139 D62 -0.17881 0.13733 0.000001000.00000 140 D63 0.01878 -0.01603 0.000001000.00000 141 D64 0.00329 -0.00935 0.000001000.00000 142 D65 -0.03667 0.04595 0.000001000.00000 143 D66 -0.05216 0.05263 0.000001000.00000 144 D67 -0.00956 0.02016 0.000001000.00000 145 D68 0.01447 0.01282 0.000001000.00000 146 D69 0.01232 0.00368 0.000001000.00000 147 D70 0.01019 0.02121 0.000001000.00000 148 D71 0.03423 0.01387 0.000001000.00000 149 D72 0.03207 0.00473 0.000001000.00000 150 D73 0.01336 0.01552 0.000001000.00000 151 D74 0.03740 0.00817 0.000001000.00000 152 D75 0.03524 -0.00097 0.000001000.00000 153 D76 -0.00320 -0.02224 0.000001000.00000 154 D77 0.10492 -0.14014 0.000001000.00000 155 D78 -0.08108 0.05120 0.000001000.00000 156 D79 0.07902 -0.07756 0.000001000.00000 157 D80 0.18715 -0.19547 0.000001000.00000 158 D81 0.00114 -0.00412 0.000001000.00000 159 D82 -0.11033 0.11099 0.000001000.00000 160 D83 -0.00221 -0.00691 0.000001000.00000 161 D84 -0.18821 0.18443 0.000001000.00000 162 D85 -0.15809 0.07501 0.000001000.00000 163 D86 0.04998 -0.13614 0.000001000.00000 164 D87 -0.04022 0.03548 0.000001000.00000 165 D88 -0.03423 -0.02524 0.000001000.00000 166 D89 -0.00464 -0.00148 0.000001000.00000 167 D90 0.00135 -0.06221 0.000001000.00000 168 D91 -0.19198 0.18221 0.000001000.00000 169 D92 -0.18600 0.12149 0.000001000.00000 RFO step: Lambda0=8.172060239D-07 Lambda=-1.51528216D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01164279 RMS(Int)= 0.00009973 Iteration 2 RMS(Cart)= 0.00011270 RMS(Int)= 0.00002890 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07905 0.00031 0.00000 0.00086 0.00086 2.07991 R2 2.63141 0.00037 0.00000 0.00161 0.00161 2.63302 R3 2.63841 0.00097 0.00000 0.00189 0.00190 2.64030 R4 2.08356 -0.00015 0.00000 -0.00059 -0.00059 2.08297 R5 2.82102 -0.00211 0.00000 -0.00750 -0.00749 2.81353 R6 4.09432 -0.00060 0.00000 -0.00968 -0.00967 4.08464 R7 2.12813 -0.00011 0.00000 -0.00006 -0.00006 2.12807 R8 2.12129 -0.00010 0.00000 -0.00062 -0.00062 2.12068 R9 2.87342 0.00249 0.00000 0.00875 0.00875 2.88217 R10 2.12740 0.00001 0.00000 -0.00001 -0.00001 2.12739 R11 2.12216 -0.00029 0.00000 -0.00078 -0.00077 2.12139 R12 2.82196 -0.00189 0.00000 -0.00823 -0.00826 2.81370 R13 2.66420 -0.00077 0.00000 -0.00300 -0.00299 2.66120 R14 2.66378 -0.00086 0.00000 -0.00275 -0.00274 2.66103 R15 4.17212 0.00020 0.00000 -0.03296 -0.03295 4.13917 R16 2.08476 -0.00057 0.00000 -0.00221 -0.00221 2.08254 R17 2.81648 -0.00156 0.00000 -0.00576 -0.00576 2.81073 R18 2.30720 -0.00098 0.00000 -0.00145 -0.00145 2.30574 R19 2.63447 -0.00094 0.00000 -0.00369 -0.00367 2.63079 R20 4.07500 -0.00016 0.00000 0.00647 0.00646 4.08146 R21 2.07963 0.00002 0.00000 -0.00008 -0.00008 2.07954 R22 2.06504 -0.00001 0.00000 0.00014 0.00014 2.06518 R23 2.66058 0.00090 0.00000 0.00208 0.00205 2.66263 R24 2.06719 -0.00055 0.00000 -0.00210 -0.00211 2.06508 R25 2.81767 -0.00156 0.00000 -0.00662 -0.00662 2.81104 R26 2.30702 -0.00078 0.00000 -0.00121 -0.00121 2.30580 A1 2.10840 -0.00012 0.00000 -0.00065 -0.00062 2.10777 A2 2.10054 0.00010 0.00000 -0.00017 -0.00015 2.10039 A3 2.06190 0.00002 0.00000 0.00101 0.00097 2.06287 A4 2.09278 0.00028 0.00000 0.00306 0.00306 2.09584 A5 2.09533 -0.00044 0.00000 -0.00661 -0.00664 2.08869 A6 1.69704 -0.00042 0.00000 -0.00317 -0.00314 1.69390 A7 2.02955 0.00013 0.00000 0.00176 0.00177 2.03133 A8 1.70494 0.00016 0.00000 0.00016 0.00015 1.70509 A9 1.64832 0.00033 0.00000 0.00779 0.00777 1.65609 A10 1.88002 -0.00048 0.00000 -0.00907 -0.00900 1.87102 A11 1.92357 -0.00033 0.00000 -0.00224 -0.00224 1.92132 A12 1.97978 0.00015 0.00000 0.00182 0.00168 1.98147 A13 1.85806 -0.00001 0.00000 0.00007 0.00001 1.85807 A14 1.90108 0.00041 0.00000 0.00386 0.00387 1.90496 A15 1.91686 0.00024 0.00000 0.00524 0.00531 1.92217 A16 1.90114 0.00038 0.00000 0.00494 0.00499 1.90613 A17 1.91784 -0.00003 0.00000 0.00303 0.00308 1.92091 A18 1.98084 0.00009 0.00000 0.00100 0.00089 1.98172 A19 1.86162 -0.00009 0.00000 -0.00344 -0.00348 1.85815 A20 1.87957 -0.00037 0.00000 -0.00296 -0.00296 1.87661 A21 1.91859 0.00002 0.00000 -0.00289 -0.00287 1.91572 A22 1.88320 0.00061 0.00000 0.00217 0.00215 1.88535 A23 1.75582 -0.00020 0.00000 0.01090 0.01086 1.76668 A24 1.90297 -0.00019 0.00000 -0.00054 -0.00056 1.90241 A25 2.02758 0.00022 0.00000 0.00111 0.00112 2.02871 A26 2.35260 -0.00003 0.00000 -0.00057 -0.00056 2.35204 A27 2.02811 0.00012 0.00000 0.00040 0.00042 2.02853 A28 2.09491 -0.00023 0.00000 0.00037 0.00033 2.09524 A29 1.64949 0.00026 0.00000 -0.00393 -0.00398 1.64551 A30 2.09307 0.00006 0.00000 0.00079 0.00080 2.09386 A31 1.70603 0.00016 0.00000 0.00418 0.00420 1.71023 A32 1.69882 -0.00030 0.00000 -0.00419 -0.00416 1.69465 A33 2.06123 0.00033 0.00000 0.00285 0.00282 2.06406 A34 2.10031 0.00006 0.00000 -0.00003 -0.00001 2.10030 A35 2.10920 -0.00040 0.00000 -0.00307 -0.00306 2.10615 A36 1.74267 0.00013 0.00000 0.00104 0.00106 1.74372 A37 1.54978 -0.00022 0.00000 -0.00292 -0.00291 1.54687 A38 1.87478 0.00021 0.00000 0.00347 0.00344 1.87823 A39 2.10512 0.00000 0.00000 -0.00053 -0.00052 2.10459 A40 1.86829 -0.00017 0.00000 -0.00106 -0.00106 1.86723 A41 2.20027 0.00013 0.00000 0.00096 0.00095 2.20122 A42 1.87847 0.00001 0.00000 -0.00122 -0.00124 1.87723 A43 1.55019 -0.00013 0.00000 -0.00580 -0.00580 1.54439 A44 1.74433 0.00011 0.00000 0.00415 0.00417 1.74850 A45 2.19806 0.00011 0.00000 0.00134 0.00130 2.19937 A46 1.86665 0.00004 0.00000 0.00117 0.00116 1.86782 A47 2.10624 -0.00015 0.00000 -0.00075 -0.00071 2.10553 A48 1.82607 -0.00016 0.00000 -0.00144 -0.00154 1.82453 A49 1.90356 -0.00029 0.00000 -0.00156 -0.00160 1.90196 A50 2.02771 0.00029 0.00000 0.00099 0.00100 2.02871 A51 2.35187 0.00000 0.00000 0.00061 0.00063 2.35250 D1 0.03023 -0.00008 0.00000 -0.00468 -0.00467 0.02556 D2 -2.71643 -0.00003 0.00000 0.00011 0.00011 -2.71632 D3 1.83159 -0.00007 0.00000 -0.00565 -0.00563 1.82596 D4 -2.94374 -0.00010 0.00000 -0.00600 -0.00599 -2.94973 D5 0.59278 -0.00005 0.00000 -0.00121 -0.00121 0.59157 D6 -1.14238 -0.00009 0.00000 -0.00697 -0.00695 -1.14933 D7 -2.97633 0.00008 0.00000 0.00850 0.00852 -2.96781 D8 -0.00208 0.00000 0.00000 0.00655 0.00657 0.00449 D9 -0.00157 0.00007 0.00000 0.00977 0.00978 0.00821 D10 2.97267 -0.00001 0.00000 0.00781 0.00784 2.98051 D11 1.53805 0.00034 0.00000 -0.01981 -0.01979 1.51826 D12 -2.72477 -0.00011 0.00000 -0.02602 -0.02597 -2.75074 D13 -0.56738 0.00006 0.00000 -0.01953 -0.01948 -0.58687 D14 -1.22241 0.00035 0.00000 -0.01555 -0.01556 -1.23797 D15 0.79795 -0.00010 0.00000 -0.02177 -0.02174 0.77622 D16 2.95534 0.00007 0.00000 -0.01527 -0.01525 2.94009 D17 -2.98231 -0.00003 0.00000 -0.02007 -0.02009 -3.00239 D18 -0.96194 -0.00048 0.00000 -0.02629 -0.02627 -0.98821 D19 1.19544 -0.00031 0.00000 -0.01979 -0.01978 1.17566 D20 -0.94414 -0.00013 0.00000 -0.00794 -0.00794 -0.95209 D21 -3.05401 -0.00010 0.00000 -0.00693 -0.00694 -3.06095 D22 1.00163 -0.00019 0.00000 -0.00760 -0.00759 0.99404 D23 1.17853 0.00010 0.00000 -0.00549 -0.00548 1.17305 D24 -0.93134 0.00013 0.00000 -0.00448 -0.00448 -0.93581 D25 3.12430 0.00003 0.00000 -0.00515 -0.00513 3.11917 D26 -3.05736 0.00032 0.00000 -0.00217 -0.00213 -3.05949 D27 1.11596 0.00035 0.00000 -0.00116 -0.00113 1.11484 D28 -1.11158 0.00026 0.00000 -0.00183 -0.00178 -1.11336 D29 2.09565 -0.00008 0.00000 0.02980 0.02982 2.12547 D30 -2.15403 0.00000 0.00000 0.03021 0.03026 -2.12376 D31 0.00201 0.00006 0.00000 0.02945 0.02950 0.03151 D32 0.00216 0.00014 0.00000 0.03742 0.03744 0.03959 D33 2.03566 0.00023 0.00000 0.03783 0.03788 2.07354 D34 -2.09149 0.00029 0.00000 0.03707 0.03711 -2.05437 D35 -2.02649 -0.00022 0.00000 0.03220 0.03218 -1.99430 D36 0.00702 -0.00014 0.00000 0.03260 0.03262 0.03964 D37 2.16306 -0.00008 0.00000 0.03185 0.03186 2.19492 D38 1.60845 -0.00015 0.00000 0.01124 0.01119 1.61964 D39 -2.61657 0.00023 0.00000 0.01677 0.01678 -2.59980 D40 -0.58358 -0.00025 0.00000 0.00987 0.00991 -0.57366 D41 -2.96423 -0.00005 0.00000 -0.01740 -0.01737 -2.98160 D42 0.56279 0.00005 0.00000 -0.02185 -0.02183 0.54096 D43 -1.20275 0.00029 0.00000 -0.01464 -0.01461 -1.21736 D44 1.21310 -0.00033 0.00000 -0.02218 -0.02215 1.19095 D45 -1.54307 -0.00023 0.00000 -0.02664 -0.02661 -1.56968 D46 2.97458 0.00001 0.00000 -0.01943 -0.01940 2.95519 D47 -0.80860 -0.00002 0.00000 -0.01491 -0.01489 -0.82349 D48 2.71841 0.00008 0.00000 -0.01937 -0.01935 2.69907 D49 0.95288 0.00032 0.00000 -0.01216 -0.01213 0.94075 D50 0.01251 0.00000 0.00000 -0.00937 -0.00937 0.00314 D51 -3.12206 0.00006 0.00000 -0.00996 -0.00997 -3.13203 D52 -0.01403 0.00001 0.00000 0.01305 0.01305 -0.00098 D53 3.11815 0.00004 0.00000 0.01624 0.01625 3.13440 D54 -0.35403 -0.00001 0.00000 -0.01944 -0.01950 -0.37353 D55 1.94475 0.00022 0.00000 0.00580 0.00578 1.95053 D56 -2.68964 0.00004 0.00000 0.00287 0.00287 -2.68677 D57 -0.00611 0.00000 0.00000 0.00193 0.00193 -0.00418 D58 -1.20573 0.00015 0.00000 0.00656 0.00654 -1.19919 D59 0.44307 -0.00004 0.00000 0.00362 0.00363 0.44670 D60 3.12660 -0.00008 0.00000 0.00269 0.00269 3.12929 D61 -0.58863 -0.00010 0.00000 0.00071 0.00075 -0.58788 D62 2.72120 -0.00006 0.00000 0.00237 0.00240 2.72360 D63 2.95273 0.00000 0.00000 -0.00383 -0.00378 2.94895 D64 -0.02062 0.00003 0.00000 -0.00217 -0.00214 -0.02276 D65 1.14890 -0.00002 0.00000 -0.00638 -0.00638 1.14252 D66 -1.82445 0.00001 0.00000 -0.00472 -0.00474 -1.82919 D67 1.11095 -0.00028 0.00000 -0.00703 -0.00703 1.10391 D68 -1.11520 -0.00036 0.00000 -0.00597 -0.00595 -1.12115 D69 3.05677 -0.00019 0.00000 -0.00443 -0.00444 3.05233 D70 -3.12601 -0.00008 0.00000 -0.00672 -0.00672 -3.13273 D71 0.93103 -0.00015 0.00000 -0.00566 -0.00564 0.92539 D72 -1.18019 0.00001 0.00000 -0.00412 -0.00413 -1.18431 D73 -1.00237 -0.00005 0.00000 -0.00592 -0.00591 -1.00828 D74 3.05467 -0.00013 0.00000 -0.00486 -0.00483 3.04984 D75 0.94346 0.00004 0.00000 -0.00332 -0.00332 0.94014 D76 0.00029 0.00000 0.00000 0.00838 0.00839 0.00868 D77 1.77618 -0.00011 0.00000 0.00035 0.00034 1.77651 D78 -1.86083 -0.00015 0.00000 0.00371 0.00371 -1.85712 D79 1.85869 0.00016 0.00000 0.01054 0.01056 1.86925 D80 -2.64861 0.00005 0.00000 0.00252 0.00251 -2.64610 D81 -0.00243 0.00001 0.00000 0.00587 0.00588 0.00345 D82 -1.77311 0.00007 0.00000 0.00899 0.00901 -1.76410 D83 0.00278 -0.00004 0.00000 0.00096 0.00095 0.00373 D84 2.64896 -0.00008 0.00000 0.00432 0.00433 2.65328 D85 -1.25773 -0.00020 0.00000 0.01479 0.01481 -1.24292 D86 2.44098 -0.00021 0.00000 0.01042 0.01044 2.45142 D87 -1.94482 -0.00008 0.00000 -0.01257 -0.01256 -1.95738 D88 1.20866 -0.00012 0.00000 -0.01661 -0.01659 1.19207 D89 0.01022 -0.00001 0.00000 -0.01188 -0.01187 -0.00166 D90 -3.11948 -0.00005 0.00000 -0.01592 -0.01591 -3.13540 D91 2.68781 0.00003 0.00000 -0.00807 -0.00807 2.67974 D92 -0.44189 -0.00001 0.00000 -0.01210 -0.01211 -0.45400 Item Value Threshold Converged? Maximum Force 0.002492 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.058084 0.001800 NO RMS Displacement 0.011640 0.001200 NO Predicted change in Energy=-7.713545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214011 -0.639238 0.331032 2 1 0 -2.152226 -1.189139 0.500669 3 6 0 -0.070973 -1.300137 -0.113996 4 1 0 -0.104544 -2.381715 -0.323842 5 6 0 1.271713 -0.722386 0.169006 6 1 0 1.589508 -1.098763 1.181678 7 1 0 2.023000 -1.115112 -0.566317 8 6 0 1.289619 0.802680 0.173938 9 1 0 1.655713 1.165645 1.174729 10 8 0 -2.320062 0.114464 -2.706511 11 1 0 2.020853 1.181650 -0.588879 12 1 0 -0.062610 2.503996 -0.224430 13 6 0 -1.520319 -1.030510 -2.525929 14 6 0 -0.047230 1.413961 -0.062984 15 6 0 -1.199079 0.757531 0.361802 16 1 0 -2.124472 1.319062 0.560081 17 6 0 -0.142623 -0.606059 -2.159772 18 1 0 0.713975 -1.247994 -2.379936 19 6 0 -0.139552 0.802676 -2.132431 20 1 0 0.720184 1.447331 -2.331096 21 6 0 -1.516488 1.247809 -2.476928 22 8 0 -2.063525 2.331268 -2.602243 23 8 0 -2.070361 -2.105612 -2.700198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100642 0.000000 3 C 1.393332 2.172958 0.000000 4 H 2.167026 2.508994 1.102258 0.000000 5 C 2.492387 3.471486 1.488856 2.211415 0.000000 6 H 2.965550 3.804276 2.115779 2.604298 1.126125 7 H 3.392629 4.310040 2.150244 2.487875 1.122215 8 C 2.893436 3.990036 2.521102 3.511673 1.525180 9 H 3.493529 4.527666 3.274498 4.234145 2.173383 10 O 3.319350 3.466057 3.712227 4.100797 4.676512 11 H 3.824423 4.921619 3.280322 4.157538 2.181961 12 H 3.393255 4.304823 3.805744 4.886902 3.513510 13 C 2.899853 3.095927 2.826787 2.946076 3.892693 14 C 2.394212 3.394825 2.714681 3.805060 2.521390 15 C 1.397188 2.171934 2.394369 3.394551 2.886545 16 H 2.171713 2.509058 3.395798 4.307804 3.981774 17 C 2.711657 3.384735 2.161500 2.554417 2.727103 18 H 3.381873 4.064044 2.398614 2.486527 2.661662 19 C 3.049955 3.866703 2.915579 3.662316 3.100660 20 H 3.896384 4.818776 3.618016 4.401231 3.355945 21 C 3.396627 3.899866 3.763640 4.450034 4.319340 22 O 4.260244 4.693527 4.832053 5.589358 5.303625 23 O 3.474470 3.330491 3.366717 3.096407 4.616829 6 7 8 9 10 6 H 0.000000 7 H 1.801019 0.000000 8 C 2.172777 2.182602 0.000000 9 H 2.265386 2.892749 1.125766 0.000000 10 O 5.645766 4.995445 4.669092 5.654714 0.000000 11 H 2.919111 2.296873 1.122591 1.801082 4.946391 12 H 4.205533 4.191014 2.209455 2.588718 4.119063 13 C 4.839632 4.049981 4.306463 5.348378 1.408248 14 C 3.246826 3.306873 1.488946 2.119813 3.720577 15 C 3.448803 3.840572 2.496187 2.996205 3.329367 16 H 4.475032 4.939180 3.474446 3.832901 3.487110 17 C 3.795830 2.736449 3.079297 4.182325 2.357820 18 H 3.670684 2.240629 3.325493 4.398655 3.341904 19 C 4.193857 3.287438 2.713276 3.780480 2.357504 20 H 4.424692 3.373112 2.648589 3.639418 3.340743 21 C 5.342191 4.664954 3.885803 4.837789 1.408158 22 O 6.279158 5.720333 4.613820 5.427423 2.234033 23 O 5.429305 4.721243 5.292286 6.292838 2.234083 11 12 13 14 15 11 H 0.000000 12 H 2.494441 0.000000 13 C 4.602794 4.462572 0.000000 14 C 2.146509 1.102033 3.769818 0.000000 15 C 3.384026 2.164571 3.411639 1.392156 0.000000 16 H 4.303802 2.504157 3.925424 2.170749 1.100447 17 C 3.216245 3.663931 1.487372 2.913091 3.055129 18 H 3.289222 4.396216 2.249596 3.610222 3.898594 19 C 2.682074 2.557514 2.328504 2.159815 2.710319 20 H 2.190353 2.483414 3.346269 2.394654 3.378031 21 C 4.010223 2.960661 2.278849 2.830804 2.898190 22 O 4.696530 3.112473 3.406237 3.369678 3.465469 23 O 5.657012 5.604371 1.220147 4.841007 4.281654 16 17 18 19 20 16 H 0.000000 17 C 3.877038 0.000000 18 H 4.825998 1.092846 0.000000 19 C 3.384698 1.409003 2.234953 0.000000 20 H 4.058008 2.233875 2.695775 1.092792 0.000000 21 C 3.098088 2.329145 3.348642 1.487540 2.250284 22 O 3.320929 3.537447 4.535972 2.501797 2.933241 23 O 4.728714 2.501378 2.930973 3.536738 4.532856 21 22 23 21 C 0.000000 22 O 1.220179 0.000000 23 O 3.406179 4.437966 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848797 0.688842 1.442505 2 1 0 -0.353696 1.237331 2.258256 3 6 0 -1.298096 1.356134 0.304864 4 1 0 -1.138535 2.441924 0.202037 5 6 0 -2.399643 0.769411 -0.506951 6 1 0 -3.369581 1.123861 -0.057792 7 1 0 -2.366246 1.175568 -1.552554 8 6 0 -2.389349 -0.755466 -0.535535 9 1 0 -3.370333 -1.140064 -0.139171 10 8 0 2.156805 0.001196 0.213041 11 1 0 -2.308977 -1.120214 -1.594171 12 1 0 -1.157127 -2.444884 0.178039 13 6 0 1.466430 1.140249 -0.244238 14 6 0 -1.305604 -1.358487 0.288372 15 6 0 -0.857829 -0.708296 1.435040 16 1 0 -0.373627 -1.271622 2.246949 17 6 0 0.277166 0.704977 -1.024280 18 1 0 -0.145992 1.349311 -1.798931 19 6 0 0.278843 -0.704024 -1.025404 20 1 0 -0.140435 -1.346454 -1.803662 21 6 0 1.466363 -1.138599 -0.242004 22 8 0 1.945033 -2.217905 0.065909 23 8 0 1.946618 2.220057 0.059398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568839 0.8594078 0.6520036 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7434063360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002210 0.000223 0.001264 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514429437617E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000296272 0.000031331 0.000131665 2 1 0.000019445 0.000027630 -0.000069636 3 6 -0.001134441 -0.000052949 -0.000783378 4 1 -0.000083304 -0.000112646 0.000274044 5 6 0.001081005 0.001428965 0.000439365 6 1 0.000385168 0.000307798 0.000119179 7 1 0.000153240 0.000472978 -0.000059323 8 6 0.001219623 -0.001558809 0.000192129 9 1 0.000141628 -0.000381281 0.000151502 10 8 -0.001581920 -0.000028124 -0.000117484 11 1 0.000619257 -0.000420103 0.000334419 12 1 -0.000059220 0.000381011 0.000081136 13 6 -0.000228459 -0.000152015 -0.000042236 14 6 -0.000076191 0.000527428 -0.000600187 15 6 -0.001145478 -0.000770916 0.000131382 16 1 -0.000222099 0.000011675 -0.000004711 17 6 0.001130756 0.000339833 0.000636099 18 1 0.000096262 0.000010515 -0.000106297 19 6 0.001175995 -0.000372559 0.000483746 20 1 -0.000032879 0.000256355 -0.000429039 21 6 -0.000125655 0.000155972 -0.000240887 22 8 -0.000468738 0.000927382 -0.000243100 23 8 -0.000567723 -0.001029470 -0.000278387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581920 RMS 0.000573898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001784401 RMS 0.000369445 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 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 --- -0.05088 -0.00332 0.00510 0.01009 0.01379 Eigenvalues --- 0.01533 0.01755 0.01931 0.02209 0.02769 Eigenvalues --- 0.03158 0.03385 0.03496 0.03724 0.03857 Eigenvalues --- 0.04179 0.04539 0.05015 0.05187 0.05777 Eigenvalues --- 0.06269 0.06580 0.07139 0.07478 0.07649 Eigenvalues --- 0.08390 0.08863 0.09153 0.09594 0.10382 Eigenvalues --- 0.10865 0.11427 0.13074 0.14508 0.15702 Eigenvalues --- 0.15890 0.18592 0.20730 0.25000 0.25029 Eigenvalues --- 0.26070 0.27596 0.29652 0.30640 0.31297 Eigenvalues --- 0.31432 0.31433 0.31577 0.32625 0.32687 Eigenvalues --- 0.32784 0.32999 0.34050 0.34073 0.34150 Eigenvalues --- 0.35062 0.36557 0.41956 0.42258 0.50314 Eigenvalues --- 0.56969 0.96211 1.010071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D80 D91 D84 1 0.47824 0.46337 -0.19695 0.18465 0.18283 D56 D59 D2 D86 D77 1 -0.17560 -0.15564 -0.14700 -0.14229 -0.14180 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00231 -0.00293 -0.00042 -0.05088 2 R2 0.05355 -0.10667 -0.00015 -0.00332 3 R3 -0.03340 0.04096 0.00022 0.00510 4 R4 0.00628 -0.00766 0.00027 0.01009 5 R5 0.02227 -0.02548 0.00014 0.01379 6 R6 -0.25388 0.47824 0.00006 0.01533 7 R7 -0.00249 -0.00083 0.00000 0.01755 8 R8 -0.00138 -0.00045 0.00008 0.01931 9 R9 0.00758 -0.02174 -0.00016 0.02209 10 R10 -0.00174 -0.00558 -0.00008 0.02769 11 R11 -0.00091 -0.00449 -0.00002 0.03158 12 R12 0.01610 -0.02635 -0.00030 0.03385 13 R13 0.00006 -0.01928 0.00024 0.03496 14 R14 0.00013 -0.02004 0.00001 0.03724 15 R15 0.34317 -0.00397 -0.00013 0.03857 16 R16 0.00631 -0.00592 0.00027 0.04179 17 R17 0.00452 -0.02366 0.00004 0.04539 18 R18 0.00081 -0.01270 0.00020 0.05015 19 R19 0.05203 -0.10495 -0.00020 0.05187 20 R20 -0.22670 0.46337 0.00018 0.05777 21 R21 -0.00228 -0.00322 0.00025 0.06269 22 R22 0.01096 -0.01237 -0.00030 0.06580 23 R23 0.05600 -0.13012 -0.00009 0.07139 24 R24 0.00332 -0.00768 -0.00007 0.07478 25 R25 0.00455 -0.02240 -0.00014 0.07649 26 R26 0.00081 -0.01206 -0.00021 0.08390 27 A1 -0.00660 0.00671 -0.00076 0.08863 28 A2 0.02613 -0.03251 -0.00046 0.09153 29 A3 -0.01813 0.02332 -0.00030 0.09594 30 A4 -0.01591 0.01024 -0.00004 0.10382 31 A5 -0.04508 0.02549 -0.00017 0.10865 32 A6 0.07862 -0.06552 0.00024 0.11427 33 A7 0.00175 0.01401 -0.00021 0.13074 34 A8 0.01053 -0.01777 -0.00012 0.14508 35 A9 0.06246 -0.04387 0.00006 0.15702 36 A10 0.00596 -0.01809 -0.00004 0.15890 37 A11 -0.00202 0.01030 0.00004 0.18592 38 A12 -0.01344 0.02009 -0.00044 0.20730 39 A13 0.00360 -0.01304 0.00003 0.25000 40 A14 -0.00048 -0.00509 0.00014 0.25029 41 A15 0.00740 0.00292 0.00016 0.26070 42 A16 0.00059 -0.00712 -0.00068 0.27596 43 A17 0.02003 -0.00937 0.00002 0.29652 44 A18 -0.02212 0.01776 0.00011 0.30640 45 A19 -0.00138 -0.00330 -0.00011 0.31297 46 A20 0.00800 -0.00326 -0.00034 0.31432 47 A21 -0.00420 0.00405 -0.00031 0.31433 48 A22 0.00807 -0.02522 -0.00065 0.31577 49 A23 -0.08434 0.05698 -0.00096 0.32625 50 A24 0.00446 -0.00081 -0.00018 0.32687 51 A25 -0.00126 -0.00245 0.00082 0.32784 52 A26 -0.00323 0.00338 -0.00042 0.32999 53 A27 0.00055 0.01432 0.00012 0.34050 54 A28 -0.04831 0.02168 0.00057 0.34073 55 A29 0.08563 -0.04611 0.00180 0.34150 56 A30 -0.01503 0.01311 -0.00212 0.35062 57 A31 0.01538 -0.02711 0.00137 0.36557 58 A32 0.06238 -0.05432 -0.00123 0.41956 59 A33 -0.01971 0.02577 0.00017 0.42258 60 A34 0.02681 -0.03196 0.00181 0.50314 61 A35 -0.00537 0.00568 0.00042 0.56969 62 A36 0.07720 -0.04951 -0.00008 0.96211 63 A37 0.10185 -0.11064 0.00172 1.01007 64 A38 -0.00524 -0.01235 0.000001000.00000 65 A39 -0.02841 0.02629 0.000001000.00000 66 A40 -0.00843 0.01372 0.000001000.00000 67 A41 -0.05124 0.04863 0.000001000.00000 68 A42 0.00985 -0.01310 0.000001000.00000 69 A43 0.09633 -0.09491 0.000001000.00000 70 A44 0.06797 -0.06706 0.000001000.00000 71 A45 -0.05814 0.04384 0.000001000.00000 72 A46 -0.00864 0.01321 0.000001000.00000 73 A47 -0.02142 0.03197 0.000001000.00000 74 A48 -0.05351 0.07198 0.000001000.00000 75 A49 0.00455 -0.00086 0.000001000.00000 76 A50 -0.00127 -0.00192 0.000001000.00000 77 A51 -0.00331 0.00313 0.000001000.00000 78 D1 0.00086 -0.00275 0.000001000.00000 79 D2 0.16850 -0.14700 0.000001000.00000 80 D3 0.05821 -0.06199 0.000001000.00000 81 D4 -0.01110 0.01718 0.000001000.00000 82 D5 0.15653 -0.12707 0.000001000.00000 83 D6 0.04625 -0.04206 0.000001000.00000 84 D7 -0.02927 0.01024 0.000001000.00000 85 D8 -0.01838 0.00756 0.000001000.00000 86 D9 -0.02057 -0.00575 0.000001000.00000 87 D10 -0.00968 -0.00843 0.000001000.00000 88 D11 -0.11085 0.12664 0.000001000.00000 89 D12 -0.10435 0.10654 0.000001000.00000 90 D13 -0.10605 0.13308 0.000001000.00000 91 D14 0.05421 -0.01146 0.000001000.00000 92 D15 0.06071 -0.03156 0.000001000.00000 93 D16 0.05900 -0.00502 0.000001000.00000 94 D17 0.00935 0.02897 0.000001000.00000 95 D18 0.01585 0.00887 0.000001000.00000 96 D19 0.01414 0.03541 0.000001000.00000 97 D20 -0.03103 0.03668 0.000001000.00000 98 D21 -0.02727 0.03463 0.000001000.00000 99 D22 -0.01024 0.02753 0.000001000.00000 100 D23 -0.02656 0.02778 0.000001000.00000 101 D24 -0.02280 0.02572 0.000001000.00000 102 D25 -0.00577 0.01863 0.000001000.00000 103 D26 -0.01072 0.03051 0.000001000.00000 104 D27 -0.00696 0.02846 0.000001000.00000 105 D28 0.01007 0.02136 0.000001000.00000 106 D29 -0.06675 -0.01046 0.000001000.00000 107 D30 -0.05662 -0.02395 0.000001000.00000 108 D31 -0.06288 -0.01291 0.000001000.00000 109 D32 -0.06529 0.00304 0.000001000.00000 110 D33 -0.05516 -0.01044 0.000001000.00000 111 D34 -0.06142 0.00060 0.000001000.00000 112 D35 -0.07358 0.02010 0.000001000.00000 113 D36 -0.06345 0.00661 0.000001000.00000 114 D37 -0.06971 0.01766 0.000001000.00000 115 D38 -0.06366 -0.02168 0.000001000.00000 116 D39 -0.05310 -0.03703 0.000001000.00000 117 D40 -0.04656 -0.04062 0.000001000.00000 118 D41 0.02208 0.02326 0.000001000.00000 119 D42 0.19942 -0.11601 0.000001000.00000 120 D43 0.08377 -0.02867 0.000001000.00000 121 D44 0.02968 0.02333 0.000001000.00000 122 D45 0.20702 -0.11594 0.000001000.00000 123 D46 0.09137 -0.02860 0.000001000.00000 124 D47 0.02911 0.02691 0.000001000.00000 125 D48 0.20645 -0.11236 0.000001000.00000 126 D49 0.09080 -0.02502 0.000001000.00000 127 D50 -0.00482 -0.00750 0.000001000.00000 128 D51 -0.00124 -0.02333 0.000001000.00000 129 D52 0.00531 0.00371 0.000001000.00000 130 D53 0.00048 0.05062 0.000001000.00000 131 D54 0.17297 -0.05976 0.000001000.00000 132 D55 0.02505 -0.02058 0.000001000.00000 133 D56 0.18599 -0.17560 0.000001000.00000 134 D57 0.00251 0.00842 0.000001000.00000 135 D58 0.02055 -0.00062 0.000001000.00000 136 D59 0.18149 -0.15564 0.000001000.00000 137 D60 -0.00198 0.02839 0.000001000.00000 138 D61 -0.16373 0.12985 0.000001000.00000 139 D62 -0.17789 0.13632 0.000001000.00000 140 D63 0.01726 -0.01500 0.000001000.00000 141 D64 0.00309 -0.00853 0.000001000.00000 142 D65 -0.03582 0.04746 0.000001000.00000 143 D66 -0.04999 0.05393 0.000001000.00000 144 D67 -0.00923 0.02267 0.000001000.00000 145 D68 0.01443 0.01444 0.000001000.00000 146 D69 0.01241 0.00537 0.000001000.00000 147 D70 0.01056 0.02400 0.000001000.00000 148 D71 0.03422 0.01577 0.000001000.00000 149 D72 0.03220 0.00670 0.000001000.00000 150 D73 0.01366 0.01812 0.000001000.00000 151 D74 0.03732 0.00990 0.000001000.00000 152 D75 0.03530 0.00082 0.000001000.00000 153 D76 -0.00349 -0.02631 0.000001000.00000 154 D77 0.10458 -0.14180 0.000001000.00000 155 D78 -0.08061 0.04921 0.000001000.00000 156 D79 0.07784 -0.08146 0.000001000.00000 157 D80 0.18590 -0.19695 0.000001000.00000 158 D81 0.00071 -0.00594 0.000001000.00000 159 D82 -0.10998 0.10731 0.000001000.00000 160 D83 -0.00192 -0.00818 0.000001000.00000 161 D84 -0.18711 0.18283 0.000001000.00000 162 D85 -0.15948 0.06835 0.000001000.00000 163 D86 0.04746 -0.14229 0.000001000.00000 164 D87 -0.03914 0.03874 0.000001000.00000 165 D88 -0.03306 -0.02052 0.000001000.00000 166 D89 -0.00373 0.00159 0.000001000.00000 167 D90 0.00235 -0.05767 0.000001000.00000 168 D91 -0.18966 0.18465 0.000001000.00000 169 D92 -0.18357 0.12539 0.000001000.00000 RFO step: Lambda0=3.416117080D-06 Lambda=-3.33149096D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06043506 RMS(Int)= 0.00291429 Iteration 2 RMS(Cart)= 0.00343707 RMS(Int)= 0.00097960 Iteration 3 RMS(Cart)= 0.00000789 RMS(Int)= 0.00097957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07991 -0.00004 0.00000 -0.00077 -0.00077 2.07914 R2 2.63302 0.00024 0.00000 -0.00392 -0.00311 2.62990 R3 2.64030 -0.00027 0.00000 -0.00038 0.00065 2.64095 R4 2.08297 0.00006 0.00000 0.00002 0.00002 2.08298 R5 2.81353 0.00178 0.00000 0.01801 0.01806 2.83159 R6 4.08464 -0.00013 0.00000 0.00629 0.00552 4.09016 R7 2.12807 0.00011 0.00000 0.00201 0.00201 2.13008 R8 2.12068 -0.00002 0.00000 -0.00140 -0.00140 2.11928 R9 2.88217 -0.00170 0.00000 -0.02751 -0.02771 2.85446 R10 2.12739 0.00006 0.00000 -0.00005 -0.00005 2.12734 R11 2.12139 0.00010 0.00000 0.00177 0.00263 2.12402 R12 2.81370 0.00149 0.00000 0.01898 0.01753 2.83123 R13 2.66120 0.00102 0.00000 0.00831 0.00828 2.66948 R14 2.66103 0.00110 0.00000 0.00867 0.00865 2.66969 R15 4.13917 0.00071 0.00000 -0.06139 -0.05992 4.07925 R16 2.08254 0.00037 0.00000 0.00381 0.00381 2.08635 R17 2.81073 0.00165 0.00000 0.01745 0.01745 2.82818 R18 2.30574 0.00120 0.00000 0.00475 0.00475 2.31049 R19 2.63079 0.00131 0.00000 0.00703 0.00719 2.63799 R20 4.08146 -0.00005 0.00000 0.02628 0.02570 4.10715 R21 2.07954 0.00019 0.00000 0.00231 0.00231 2.08186 R22 2.06518 0.00009 0.00000 0.00033 0.00033 2.06551 R23 2.66263 -0.00003 0.00000 -0.00720 -0.00791 2.65472 R24 2.06508 0.00039 0.00000 0.00267 0.00217 2.06725 R25 2.81104 0.00155 0.00000 0.01817 0.01819 2.82923 R26 2.30580 0.00106 0.00000 0.00378 0.00378 2.30958 A1 2.10777 -0.00001 0.00000 0.00210 0.00229 2.11006 A2 2.10039 0.00002 0.00000 0.00001 0.00031 2.10070 A3 2.06287 -0.00001 0.00000 -0.00380 -0.00435 2.05852 A4 2.09584 -0.00021 0.00000 -0.00355 -0.00350 2.09234 A5 2.08869 0.00019 0.00000 -0.00795 -0.00824 2.08044 A6 1.69390 0.00002 0.00000 -0.00159 -0.00038 1.69352 A7 2.03133 0.00001 0.00000 0.00365 0.00392 2.03524 A8 1.70509 0.00005 0.00000 0.00645 0.00683 1.71192 A9 1.65609 -0.00003 0.00000 0.01575 0.01347 1.66956 A10 1.87102 0.00032 0.00000 0.00770 0.00888 1.87989 A11 1.92132 0.00023 0.00000 0.01446 0.01508 1.93640 A12 1.98147 0.00005 0.00000 -0.00013 -0.00316 1.97831 A13 1.85807 0.00003 0.00000 0.00062 -0.00003 1.85804 A14 1.90496 -0.00031 0.00000 -0.00950 -0.00883 1.89612 A15 1.92217 -0.00032 0.00000 -0.01280 -0.01166 1.91051 A16 1.90613 -0.00029 0.00000 -0.00841 -0.00852 1.89761 A17 1.92091 -0.00007 0.00000 -0.01458 -0.01188 1.90903 A18 1.98172 0.00004 0.00000 0.00182 -0.00053 1.98119 A19 1.85815 0.00009 0.00000 0.00093 0.00084 1.85899 A20 1.87661 0.00025 0.00000 0.01723 0.01876 1.89537 A21 1.91572 -0.00001 0.00000 0.00362 0.00182 1.91754 A22 1.88535 -0.00032 0.00000 -0.00636 -0.00651 1.87884 A23 1.76668 -0.00007 0.00000 0.05160 0.04739 1.81407 A24 1.90241 0.00005 0.00000 0.00170 0.00160 1.90402 A25 2.02871 -0.00009 0.00000 -0.00186 -0.00181 2.02690 A26 2.35204 0.00004 0.00000 0.00015 0.00020 2.35224 A27 2.02853 -0.00003 0.00000 -0.00597 -0.00572 2.02281 A28 2.09524 0.00008 0.00000 0.01803 0.01729 2.11253 A29 1.64551 0.00000 0.00000 -0.01210 -0.01419 1.63133 A30 2.09386 -0.00003 0.00000 -0.00428 -0.00383 2.09003 A31 1.71023 0.00006 0.00000 0.01649 0.01706 1.72728 A32 1.69465 -0.00012 0.00000 -0.02377 -0.02257 1.67208 A33 2.06406 -0.00025 0.00000 0.00207 0.00090 2.06496 A34 2.10030 0.00004 0.00000 -0.00284 -0.00228 2.09801 A35 2.10615 0.00022 0.00000 0.00056 0.00118 2.10733 A36 1.74372 -0.00002 0.00000 -0.03662 -0.03499 1.70873 A37 1.54687 0.00005 0.00000 0.00303 0.00297 1.54983 A38 1.87823 -0.00002 0.00000 0.01516 0.01348 1.89170 A39 2.10459 0.00002 0.00000 0.00690 0.00663 2.11122 A40 1.86723 0.00012 0.00000 0.00260 0.00269 1.86992 A41 2.20122 -0.00016 0.00000 -0.00167 -0.00149 2.19973 A42 1.87723 0.00000 0.00000 -0.01706 -0.01784 1.85939 A43 1.54439 0.00003 0.00000 -0.01738 -0.01780 1.52659 A44 1.74850 0.00003 0.00000 0.04257 0.04372 1.79223 A45 2.19937 -0.00011 0.00000 0.00934 0.00835 2.20772 A46 1.86782 -0.00001 0.00000 -0.00239 -0.00235 1.86547 A47 2.10553 0.00009 0.00000 -0.00904 -0.00787 2.09765 A48 1.82453 0.00009 0.00000 -0.04590 -0.05099 1.77354 A49 1.90196 0.00015 0.00000 0.00439 0.00432 1.90628 A50 2.02871 -0.00011 0.00000 -0.00252 -0.00249 2.02621 A51 2.35250 -0.00004 0.00000 -0.00183 -0.00181 2.35069 D1 0.02556 -0.00008 0.00000 -0.02454 -0.02481 0.00075 D2 -2.71632 -0.00005 0.00000 -0.00308 -0.00422 -2.72054 D3 1.82596 -0.00007 0.00000 -0.01882 -0.01789 1.80807 D4 -2.94973 -0.00010 0.00000 -0.01307 -0.01336 -2.96308 D5 0.59157 -0.00006 0.00000 0.00839 0.00724 0.59881 D6 -1.14933 -0.00008 0.00000 -0.00735 -0.00643 -1.15577 D7 -2.96781 -0.00008 0.00000 0.02997 0.02969 -2.93812 D8 0.00449 0.00001 0.00000 0.02864 0.02847 0.03296 D9 0.00821 -0.00007 0.00000 0.01876 0.01850 0.02671 D10 2.98051 0.00002 0.00000 0.01743 0.01728 2.99778 D11 1.51826 -0.00015 0.00000 -0.10099 -0.10084 1.41742 D12 -2.75074 0.00018 0.00000 -0.08854 -0.08785 -2.83859 D13 -0.58687 -0.00002 0.00000 -0.09431 -0.09392 -0.68078 D14 -1.23797 -0.00007 0.00000 -0.07882 -0.07937 -1.31733 D15 0.77622 0.00027 0.00000 -0.06636 -0.06638 0.70984 D16 2.94009 0.00007 0.00000 -0.07214 -0.07244 2.86765 D17 -3.00239 -0.00011 0.00000 -0.09502 -0.09499 -3.09738 D18 -0.98821 0.00023 0.00000 -0.08256 -0.08200 -1.07021 D19 1.17566 0.00003 0.00000 -0.08834 -0.08806 1.08760 D20 -0.95209 0.00018 0.00000 -0.05013 -0.05057 -1.00266 D21 -3.06095 0.00015 0.00000 -0.05493 -0.05542 -3.11637 D22 0.99404 0.00031 0.00000 -0.05755 -0.05800 0.93604 D23 1.17305 -0.00002 0.00000 -0.05270 -0.05271 1.12033 D24 -0.93581 -0.00005 0.00000 -0.05750 -0.05757 -0.99338 D25 3.11917 0.00010 0.00000 -0.06012 -0.06014 3.05903 D26 -3.05949 -0.00001 0.00000 -0.04479 -0.04473 -3.10422 D27 1.11484 -0.00004 0.00000 -0.04959 -0.04958 1.06525 D28 -1.11336 0.00012 0.00000 -0.05221 -0.05216 -1.16552 D29 2.12547 0.00011 0.00000 0.15438 0.15439 2.27986 D30 -2.12376 0.00000 0.00000 0.14228 0.14390 -1.97987 D31 0.03151 -0.00003 0.00000 0.13720 0.13690 0.16841 D32 0.03959 -0.00012 0.00000 0.15133 0.15131 0.19090 D33 2.07354 -0.00022 0.00000 0.13922 0.14082 2.21436 D34 -2.05437 -0.00026 0.00000 0.13414 0.13383 -1.92055 D35 -1.99430 0.00020 0.00000 0.16342 0.16289 -1.83141 D36 0.03964 0.00010 0.00000 0.15132 0.15240 0.19205 D37 2.19492 0.00006 0.00000 0.14624 0.14541 2.34032 D38 1.61964 0.00021 0.00000 0.10990 0.10977 1.72941 D39 -2.59980 -0.00012 0.00000 0.09267 0.09393 -2.50587 D40 -0.57366 0.00021 0.00000 0.11528 0.11747 -0.45619 D41 -2.98160 -0.00005 0.00000 -0.09772 -0.09775 -3.07935 D42 0.54096 -0.00010 0.00000 -0.11816 -0.11899 0.42197 D43 -1.21736 0.00002 0.00000 -0.08641 -0.08678 -1.30414 D44 1.19095 0.00011 0.00000 -0.10029 -0.09982 1.09112 D45 -1.56968 0.00006 0.00000 -0.12073 -0.12106 -1.69074 D46 2.95519 0.00018 0.00000 -0.08898 -0.08885 2.86633 D47 -0.82349 -0.00012 0.00000 -0.11272 -0.11226 -0.93575 D48 2.69907 -0.00017 0.00000 -0.13316 -0.13350 2.56557 D49 0.94075 -0.00005 0.00000 -0.10140 -0.10129 0.83946 D50 0.00314 0.00009 0.00000 0.01863 0.01828 0.02142 D51 -3.13203 0.00010 0.00000 0.01959 0.01919 -3.11283 D52 -0.00098 -0.00011 0.00000 -0.01658 -0.01645 -0.01742 D53 3.13440 -0.00010 0.00000 -0.01000 -0.00972 3.12468 D54 -0.37353 0.00000 0.00000 -0.17328 -0.17357 -0.54709 D55 1.95053 -0.00002 0.00000 -0.01090 -0.01166 1.93887 D56 -2.68677 0.00003 0.00000 -0.02800 -0.02810 -2.71487 D57 -0.00418 -0.00003 0.00000 -0.01361 -0.01328 -0.01746 D58 -1.19919 -0.00004 0.00000 -0.01214 -0.01282 -1.21201 D59 0.44670 0.00001 0.00000 -0.02923 -0.02926 0.41743 D60 3.12929 -0.00005 0.00000 -0.01485 -0.01444 3.11484 D61 -0.58788 0.00015 0.00000 0.03563 0.03670 -0.55117 D62 2.72360 0.00008 0.00000 0.03730 0.03828 2.76188 D63 2.94895 0.00010 0.00000 0.01454 0.01483 2.96377 D64 -0.02276 0.00003 0.00000 0.01621 0.01641 -0.00635 D65 1.14252 0.00010 0.00000 0.01095 0.00962 1.15213 D66 -1.82919 0.00003 0.00000 0.01262 0.01120 -1.81799 D67 1.10391 0.00003 0.00000 -0.05891 -0.05876 1.04516 D68 -1.12115 0.00013 0.00000 -0.05875 -0.05784 -1.17900 D69 3.05233 0.00004 0.00000 -0.04945 -0.04942 3.00291 D70 -3.13273 0.00001 0.00000 -0.06481 -0.06487 3.08558 D71 0.92539 0.00011 0.00000 -0.06465 -0.06396 0.86143 D72 -1.18431 0.00002 0.00000 -0.05535 -0.05554 -1.23985 D73 -1.00828 -0.00003 0.00000 -0.07115 -0.07054 -1.07881 D74 3.04984 0.00007 0.00000 -0.07099 -0.06962 2.98022 D75 0.94014 -0.00003 0.00000 -0.06169 -0.06120 0.87894 D76 0.00868 -0.00003 0.00000 0.07714 0.07662 0.08530 D77 1.77651 -0.00004 0.00000 0.04482 0.04259 1.81910 D78 -1.85712 -0.00006 0.00000 0.03722 0.03582 -1.82130 D79 1.86925 -0.00001 0.00000 0.04321 0.04379 1.91305 D80 -2.64610 -0.00001 0.00000 0.01089 0.00976 -2.63634 D81 0.00345 -0.00004 0.00000 0.00329 0.00300 0.00645 D82 -1.76410 -0.00001 0.00000 0.06164 0.06243 -1.70167 D83 0.00373 -0.00001 0.00000 0.02932 0.02840 0.03213 D84 2.65328 -0.00004 0.00000 0.02171 0.02163 2.67492 D85 -1.24292 0.00019 0.00000 0.11738 0.11575 -1.12717 D86 2.45142 0.00024 0.00000 0.12329 0.12110 2.57252 D87 -1.95738 0.00008 0.00000 0.01028 0.01066 -1.94672 D88 1.19207 0.00007 0.00000 0.00197 0.00216 1.19422 D89 -0.00166 0.00009 0.00000 0.00803 0.00818 0.00652 D90 -3.13540 0.00008 0.00000 -0.00028 -0.00032 -3.13572 D91 2.67974 0.00001 0.00000 0.00702 0.00730 2.68704 D92 -0.45400 -0.00001 0.00000 -0.00129 -0.00121 -0.45521 Item Value Threshold Converged? Maximum Force 0.001784 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.249824 0.001800 NO RMS Displacement 0.060168 0.001200 NO Predicted change in Energy=-1.084081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232455 -0.625531 0.309236 2 1 0 -2.186896 -1.157909 0.436246 3 6 0 -0.093136 -1.295236 -0.126923 4 1 0 -0.141700 -2.373521 -0.350387 5 6 0 1.256412 -0.740593 0.214144 6 1 0 1.501832 -1.058967 1.267216 7 1 0 2.049523 -1.182292 -0.444321 8 6 0 1.320895 0.766623 0.138021 9 1 0 1.787914 1.156657 1.085154 10 8 0 -2.338402 0.066948 -2.702126 11 1 0 2.003189 1.068762 -0.702531 12 1 0 -0.011962 2.511506 -0.157655 13 6 0 -1.482372 -1.045003 -2.539959 14 6 0 -0.018898 1.414213 -0.035909 15 6 0 -1.188183 0.769891 0.371932 16 1 0 -2.104653 1.344740 0.580045 17 6 0 -0.117313 -0.561015 -2.162863 18 1 0 0.770036 -1.165659 -2.367097 19 6 0 -0.170849 0.842328 -2.127220 20 1 0 0.656411 1.530192 -2.325189 21 6 0 -1.574010 1.232878 -2.473792 22 8 0 -2.165651 2.295576 -2.593590 23 8 0 -1.983243 -2.143177 -2.734989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100234 0.000000 3 C 1.391685 2.172521 0.000000 4 H 2.163404 2.505859 1.102267 0.000000 5 C 2.493340 3.475608 1.498411 2.222581 0.000000 6 H 2.929492 3.782462 2.131519 2.654410 1.127189 7 H 3.413095 4.327036 2.168983 2.495858 1.121472 8 C 2.913246 4.012152 2.514149 3.498318 1.510514 9 H 3.591779 4.645150 3.319527 4.271575 2.154231 10 O 3.281911 3.372329 3.678102 4.038819 4.698877 11 H 3.789946 4.879722 3.211603 4.071102 2.161420 12 H 3.398322 4.306701 3.807732 4.890549 3.510436 13 C 2.890731 3.060539 2.795593 2.890776 3.895984 14 C 2.398416 3.396904 2.711994 3.802749 2.516372 15 C 1.397531 2.172091 2.390132 3.390857 2.877934 16 H 2.171643 2.508126 3.393447 4.306316 3.972311 17 C 2.712743 3.375622 2.164421 2.563365 2.751278 18 H 3.385921 4.074584 2.404212 2.521371 2.660836 19 C 3.036105 3.825801 2.928551 3.674190 3.166181 20 H 3.892962 4.789134 3.657491 4.446999 3.459000 21 C 3.363864 3.815732 3.753950 4.423400 4.373886 22 O 4.222572 4.594226 4.824282 5.561367 5.367701 23 O 3.483423 3.327004 3.330693 3.021699 4.599999 6 7 8 9 10 6 H 0.000000 7 H 1.801259 0.000000 8 C 2.154205 2.160623 0.000000 9 H 2.241424 2.806853 1.125742 0.000000 10 O 5.636556 5.090400 4.684702 5.705913 0.000000 11 H 2.942532 2.266289 1.123984 1.802744 4.883792 12 H 4.131599 4.239817 2.215525 2.572886 4.226408 13 C 4.837382 4.109116 4.279238 5.355701 1.412629 14 C 3.182353 3.344698 1.498222 2.141888 3.782055 15 C 3.373787 3.867820 2.519960 3.084708 3.356630 16 H 4.388251 4.969145 3.501997 3.929705 3.529878 17 C 3.825576 2.834529 3.020784 4.138829 2.370312 18 H 3.708792 2.309638 3.211351 4.283370 3.360648 19 C 4.234972 3.444023 2.713365 3.775567 2.372766 20 H 4.508199 3.582737 2.663078 3.612516 3.354411 21 C 5.358031 4.804351 3.926759 4.896370 1.412737 22 O 6.293586 5.872191 4.685660 5.519146 2.237947 23 O 5.416541 4.736419 5.257229 6.301113 2.238720 11 12 13 14 15 11 H 0.000000 12 H 2.537564 0.000000 13 C 4.471385 4.526173 0.000000 14 C 2.156978 1.104049 3.802600 0.000000 15 C 3.380628 2.167299 3.443762 1.395963 0.000000 16 H 4.312253 2.506971 3.979012 2.175913 1.101672 17 C 3.047175 3.670470 1.496607 2.904332 3.056675 18 H 3.046979 4.360584 2.262252 3.565472 3.883716 19 C 2.609110 2.586616 2.335052 2.173413 2.699254 20 H 2.158645 2.471417 3.354423 2.389623 3.354854 21 C 3.995078 3.072356 2.280683 2.897331 2.908842 22 O 4.739241 3.258648 3.410163 3.453561 3.475267 23 O 5.508092 5.674035 1.222658 4.878392 4.332556 16 17 18 19 20 16 H 0.000000 17 C 3.886511 0.000000 18 H 4.821990 1.093020 0.000000 19 C 3.364713 1.404817 2.230430 0.000000 20 H 4.012262 2.235654 2.698570 1.093942 0.000000 21 C 3.101615 2.331672 3.355430 1.497164 2.255051 22 O 3.313573 3.541374 4.544195 2.511705 2.936305 23 O 4.813498 2.512420 2.944730 3.545052 4.541954 21 22 23 21 C 0.000000 22 O 1.222178 0.000000 23 O 3.410783 4.444749 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819147 0.621872 1.462842 2 1 0 -0.279528 1.130552 2.275597 3 6 0 -1.278750 1.330735 0.356918 4 1 0 -1.102105 2.416599 0.288444 5 6 0 -2.429884 0.786853 -0.433220 6 1 0 -3.378836 1.063836 0.108374 7 1 0 -2.487458 1.271192 -1.443073 8 6 0 -2.387789 -0.714211 -0.596588 9 1 0 -3.394194 -1.136178 -0.320208 10 8 0 2.162805 0.040053 0.221716 11 1 0 -2.221720 -0.967054 -1.679100 12 1 0 -1.236549 -2.468966 0.113364 13 6 0 1.444056 1.159554 -0.253298 14 6 0 -1.343133 -1.378283 0.247433 15 6 0 -0.868056 -0.773900 1.412652 16 1 0 -0.392302 -1.374032 2.204600 17 6 0 0.254491 0.684976 -1.027599 18 1 0 -0.205066 1.314163 -1.794167 19 6 0 0.291672 -0.719344 -1.024155 20 1 0 -0.106762 -1.382614 -1.797480 21 6 0 1.501470 -1.120360 -0.238613 22 8 0 2.009666 -2.187616 0.071902 23 8 0 1.904395 2.255707 0.032059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573067 0.8524320 0.6482938 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1193225544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.008518 -0.001591 -0.004551 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.505478748576E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001016414 -0.000317474 -0.001085671 2 1 -0.000119213 -0.000151504 0.000402470 3 6 0.005490699 -0.000629772 0.004015209 4 1 0.000697434 0.000290754 -0.000335403 5 6 -0.004814887 -0.008325141 -0.000777917 6 1 -0.001052475 -0.001711295 -0.000619231 7 1 -0.001094412 -0.001737984 -0.000796218 8 6 -0.004648844 0.008758546 -0.000918322 9 1 -0.001272759 0.001609940 -0.000315111 10 8 0.007541525 0.000324164 0.001110736 11 1 -0.000097941 0.001684867 0.000841434 12 1 0.000079637 -0.001561998 -0.000245467 13 6 0.000513770 0.000299632 -0.000053030 14 6 -0.000381887 -0.002123542 0.003264237 15 6 0.005192510 0.004349121 -0.001085875 16 1 0.000931451 -0.000064985 -0.000213739 17 6 -0.005797175 -0.002194700 -0.002817488 18 1 -0.000678670 -0.000328739 0.000198148 19 6 -0.005677499 0.001450187 -0.003757844 20 1 -0.000920664 -0.000257987 -0.000103221 21 6 -0.000066562 -0.000110016 0.002162858 22 8 0.002628743 -0.004133128 0.000059333 23 8 0.002530803 0.004881054 0.001070112 ------------------------------------------------------------------- Cartesian Forces: Max 0.008758546 RMS 0.002797629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009577606 RMS 0.001680025 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 14 15 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 --- -0.04904 -0.00002 0.00492 0.00896 0.01346 Eigenvalues --- 0.01524 0.01753 0.01922 0.02175 0.02767 Eigenvalues --- 0.03126 0.03352 0.03492 0.03711 0.03853 Eigenvalues --- 0.04116 0.04478 0.04989 0.05211 0.05801 Eigenvalues --- 0.06228 0.06689 0.07143 0.07505 0.07640 Eigenvalues --- 0.08384 0.08905 0.09241 0.09576 0.10362 Eigenvalues --- 0.10740 0.11546 0.13143 0.14533 0.15679 Eigenvalues --- 0.15877 0.18447 0.20908 0.24999 0.25039 Eigenvalues --- 0.26180 0.27682 0.29496 0.30641 0.31298 Eigenvalues --- 0.31408 0.31431 0.31448 0.32594 0.32689 Eigenvalues --- 0.32760 0.33006 0.34050 0.34080 0.34187 Eigenvalues --- 0.35323 0.36739 0.42036 0.42249 0.50276 Eigenvalues --- 0.57015 0.96211 1.010401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R6 D80 D84 D91 1 0.47761 0.46708 -0.19448 0.18373 0.16655 D56 D77 D86 D2 D59 1 -0.16543 -0.15036 -0.14577 -0.14276 -0.13812 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00186 -0.00261 0.00247 -0.04904 2 R2 0.04930 -0.10535 -0.00028 -0.00002 3 R3 -0.03300 0.04294 -0.00026 0.00492 4 R4 0.00546 -0.00778 -0.00086 0.00896 5 R5 0.01757 -0.02325 0.00055 0.01346 6 R6 -0.22180 0.46708 0.00016 0.01524 7 R7 -0.00209 -0.00020 0.00003 0.01753 8 R8 -0.00127 -0.00151 -0.00042 0.01922 9 R9 0.00736 -0.02229 0.00040 0.02175 10 R10 -0.00126 -0.00500 0.00020 0.02767 11 R11 -0.00284 -0.00492 0.00017 0.03126 12 R12 0.01637 -0.02825 0.00123 0.03352 13 R13 -0.00057 -0.01924 0.00033 0.03492 14 R14 -0.00016 -0.01933 -0.00009 0.03711 15 R15 0.37592 -0.02479 0.00051 0.03853 16 R16 0.00547 -0.00575 0.00043 0.04116 17 R17 0.00276 -0.02213 -0.00031 0.04478 18 R18 0.00102 -0.01246 0.00005 0.04989 19 R19 0.04839 -0.10220 0.00008 0.05211 20 R20 -0.19323 0.47761 0.00027 0.05801 21 R21 -0.00185 -0.00242 -0.00058 0.06228 22 R22 0.00943 -0.01219 0.00119 0.06689 23 R23 0.05236 -0.13097 0.00024 0.07143 24 R24 0.00287 -0.00973 -0.00047 0.07505 25 R25 0.00339 -0.02233 -0.00015 0.07640 26 R26 0.00102 -0.01176 0.00129 0.08384 27 A1 -0.00663 0.00710 0.00327 0.08905 28 A2 0.02439 -0.03120 -0.00082 0.09241 29 A3 -0.01777 0.02145 0.00115 0.09576 30 A4 -0.01525 0.01293 -0.00005 0.10362 31 A5 -0.04548 0.02338 0.00009 0.10740 32 A6 0.08076 -0.06631 -0.00103 0.11546 33 A7 0.00145 0.01565 0.00054 0.13143 34 A8 -0.00099 -0.02542 0.00051 0.14533 35 A9 0.06416 -0.03434 0.00017 0.15679 36 A10 0.00413 -0.02118 -0.00030 0.15877 37 A11 -0.00083 0.01297 -0.00049 0.18447 38 A12 -0.01203 0.02343 0.00277 0.20908 39 A13 0.00289 -0.01213 -0.00019 0.24999 40 A14 -0.00046 -0.00979 -0.00080 0.25039 41 A15 0.00714 0.00347 0.00035 0.26180 42 A16 0.00088 -0.01089 0.00339 0.27682 43 A17 0.01586 -0.00324 -0.00012 0.29496 44 A18 -0.01774 0.01446 -0.00050 0.30641 45 A19 -0.00136 -0.00627 0.00051 0.31298 46 A20 0.00416 -0.00081 0.00328 0.31408 47 A21 -0.00094 0.00529 -0.00022 0.31431 48 A22 0.00694 -0.02517 0.00209 0.31448 49 A23 -0.08396 0.06439 -0.00423 0.32594 50 A24 0.00421 0.00009 0.00071 0.32689 51 A25 -0.00166 -0.00259 -0.00245 0.32760 52 A26 -0.00258 0.00268 0.00143 0.33006 53 A27 0.00120 0.01719 -0.00057 0.34050 54 A28 -0.04396 0.01979 -0.00102 0.34080 55 A29 0.09062 -0.05135 -0.00700 0.34187 56 A30 -0.01331 0.01377 0.01020 0.35323 57 A31 0.00287 -0.03183 0.00872 0.36739 58 A32 0.06050 -0.05677 0.00673 0.42036 59 A33 -0.01843 0.02669 -0.00102 0.42249 60 A34 0.02457 -0.03189 -0.00667 0.50276 61 A35 -0.00585 0.00528 -0.00119 0.57015 62 A36 0.07390 -0.04002 0.00040 0.96211 63 A37 0.10084 -0.11331 -0.00798 1.01040 64 A38 -0.00848 -0.01020 0.000001000.00000 65 A39 -0.02601 0.02284 0.000001000.00000 66 A40 -0.00706 0.01229 0.000001000.00000 67 A41 -0.04840 0.04656 0.000001000.00000 68 A42 0.00892 -0.01299 0.000001000.00000 69 A43 0.09199 -0.09708 0.000001000.00000 70 A44 0.06619 -0.06869 0.000001000.00000 71 A45 -0.05166 0.03958 0.000001000.00000 72 A46 -0.00915 0.01475 0.000001000.00000 73 A47 -0.02490 0.03746 0.000001000.00000 74 A48 -0.03490 0.06924 0.000001000.00000 75 A49 0.00515 -0.00144 0.000001000.00000 76 A50 -0.00208 -0.00253 0.000001000.00000 77 A51 -0.00307 0.00394 0.000001000.00000 78 D1 0.00272 -0.00096 0.000001000.00000 79 D2 0.15992 -0.14276 0.000001000.00000 80 D3 0.04763 -0.06878 0.000001000.00000 81 D4 0.00029 0.01899 0.000001000.00000 82 D5 0.15749 -0.12280 0.000001000.00000 83 D6 0.04520 -0.04883 0.000001000.00000 84 D7 -0.02276 0.01208 0.000001000.00000 85 D8 -0.02156 0.01321 0.000001000.00000 86 D9 -0.02360 -0.00373 0.000001000.00000 87 D10 -0.02240 -0.00260 0.000001000.00000 88 D11 -0.10722 0.10472 0.000001000.00000 89 D12 -0.10179 0.08485 0.000001000.00000 90 D13 -0.10200 0.11696 0.000001000.00000 91 D14 0.04843 -0.03180 0.000001000.00000 92 D15 0.05385 -0.05167 0.000001000.00000 93 D16 0.05365 -0.01956 0.000001000.00000 94 D17 0.01504 0.01218 0.000001000.00000 95 D18 0.02047 -0.00769 0.000001000.00000 96 D19 0.02026 0.02442 0.000001000.00000 97 D20 -0.03019 0.03327 0.000001000.00000 98 D21 -0.02334 0.02948 0.000001000.00000 99 D22 -0.00995 0.02744 0.000001000.00000 100 D23 -0.02662 0.02466 0.000001000.00000 101 D24 -0.01977 0.02087 0.000001000.00000 102 D25 -0.00637 0.01883 0.000001000.00000 103 D26 -0.01162 0.02864 0.000001000.00000 104 D27 -0.00477 0.02485 0.000001000.00000 105 D28 0.00863 0.02281 0.000001000.00000 106 D29 -0.07760 0.00952 0.000001000.00000 107 D30 -0.07005 -0.00580 0.000001000.00000 108 D31 -0.07187 0.00880 0.000001000.00000 109 D32 -0.07485 0.02809 0.000001000.00000 110 D33 -0.06730 0.01277 0.000001000.00000 111 D34 -0.06913 0.02738 0.000001000.00000 112 D35 -0.08194 0.04612 0.000001000.00000 113 D36 -0.07438 0.03080 0.000001000.00000 114 D37 -0.07621 0.04540 0.000001000.00000 115 D38 -0.07793 -0.01773 0.000001000.00000 116 D39 -0.06947 -0.03568 0.000001000.00000 117 D40 -0.06579 -0.03740 0.000001000.00000 118 D41 0.03912 0.02221 0.000001000.00000 119 D42 0.20906 -0.13240 0.000001000.00000 120 D43 0.08861 -0.03686 0.000001000.00000 121 D44 0.04666 0.02717 0.000001000.00000 122 D45 0.21660 -0.12743 0.000001000.00000 123 D46 0.09615 -0.03189 0.000001000.00000 124 D47 0.04645 0.03223 0.000001000.00000 125 D48 0.21639 -0.12237 0.000001000.00000 126 D49 0.09594 -0.02684 0.000001000.00000 127 D50 -0.00394 -0.02326 0.000001000.00000 128 D51 -0.00056 -0.04488 0.000001000.00000 129 D52 0.00460 0.02528 0.000001000.00000 130 D53 0.00043 0.06831 0.000001000.00000 131 D54 0.18588 -0.07196 0.000001000.00000 132 D55 0.01956 -0.01142 0.000001000.00000 133 D56 0.17895 -0.16543 0.000001000.00000 134 D57 0.00192 0.01182 0.000001000.00000 135 D58 0.01530 0.01589 0.000001000.00000 136 D59 0.17469 -0.13812 0.000001000.00000 137 D60 -0.00234 0.03913 0.000001000.00000 138 D61 -0.16807 0.13498 0.000001000.00000 139 D62 -0.17236 0.13760 0.000001000.00000 140 D63 0.00573 -0.02624 0.000001000.00000 141 D64 0.00144 -0.02362 0.000001000.00000 142 D65 -0.03150 0.04270 0.000001000.00000 143 D66 -0.03579 0.04532 0.000001000.00000 144 D67 -0.00991 0.02090 0.000001000.00000 145 D68 0.01189 0.01429 0.000001000.00000 146 D69 0.01052 0.00414 0.000001000.00000 147 D70 0.01057 0.02310 0.000001000.00000 148 D71 0.03237 0.01650 0.000001000.00000 149 D72 0.03100 0.00635 0.000001000.00000 150 D73 0.01234 0.01649 0.000001000.00000 151 D74 0.03414 0.00988 0.000001000.00000 152 D75 0.03278 -0.00027 0.000001000.00000 153 D76 -0.00158 -0.02918 0.000001000.00000 154 D77 0.10456 -0.15036 0.000001000.00000 155 D78 -0.07609 0.04752 0.000001000.00000 156 D79 0.07544 -0.07330 0.000001000.00000 157 D80 0.18158 -0.19448 0.000001000.00000 158 D81 0.00093 0.00339 0.000001000.00000 159 D82 -0.10496 0.10703 0.000001000.00000 160 D83 0.00119 -0.01415 0.000001000.00000 161 D84 -0.17946 0.18373 0.000001000.00000 162 D85 -0.16181 0.07019 0.000001000.00000 163 D86 0.03792 -0.14577 0.000001000.00000 164 D87 -0.03770 0.02006 0.000001000.00000 165 D88 -0.03244 -0.03429 0.000001000.00000 166 D89 -0.00352 -0.01763 0.000001000.00000 167 D90 0.00174 -0.07198 0.000001000.00000 168 D91 -0.18006 0.16655 0.000001000.00000 169 D92 -0.17480 0.11220 0.000001000.00000 RFO step: Lambda0=1.239356863D-04 Lambda=-1.55645400D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01781338 RMS(Int)= 0.00029605 Iteration 2 RMS(Cart)= 0.00032394 RMS(Int)= 0.00011225 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07914 0.00022 0.00000 0.00060 0.00060 2.07974 R2 2.62990 -0.00055 0.00000 0.00497 0.00508 2.63498 R3 2.64095 0.00207 0.00000 0.00083 0.00094 2.64189 R4 2.08298 -0.00025 0.00000 -0.00016 -0.00016 2.08283 R5 2.83159 -0.00758 0.00000 -0.01711 -0.01709 2.81450 R6 4.09016 0.00131 0.00000 -0.01263 -0.01277 4.07740 R7 2.13008 -0.00032 0.00000 -0.00090 -0.00090 2.12918 R8 2.11928 0.00038 0.00000 0.00113 0.00113 2.12041 R9 2.85446 0.00958 0.00000 0.03008 0.03007 2.88453 R10 2.12734 -0.00024 0.00000 -0.00004 -0.00004 2.12730 R11 2.12402 -0.00002 0.00000 -0.00094 -0.00084 2.12318 R12 2.83123 -0.00559 0.00000 -0.01495 -0.01514 2.81609 R13 2.66948 -0.00461 0.00000 -0.00793 -0.00793 2.66156 R14 2.66969 -0.00484 0.00000 -0.00801 -0.00802 2.66166 R15 4.07925 -0.00049 0.00000 0.02822 0.02838 4.10762 R16 2.08635 -0.00152 0.00000 -0.00383 -0.00383 2.08252 R17 2.82818 -0.00729 0.00000 -0.01684 -0.01683 2.81135 R18 2.31049 -0.00559 0.00000 -0.00446 -0.00446 2.30603 R19 2.63799 -0.00616 0.00000 -0.00879 -0.00879 2.62919 R20 4.10715 0.00105 0.00000 -0.01273 -0.01272 4.09443 R21 2.08186 -0.00085 0.00000 -0.00224 -0.00224 2.07962 R22 2.06551 -0.00041 0.00000 0.00000 0.00000 2.06551 R23 2.65472 0.00119 0.00000 0.01002 0.00994 2.66466 R24 2.06725 -0.00087 0.00000 -0.00155 -0.00162 2.06563 R25 2.82923 -0.00689 0.00000 -0.01688 -0.01689 2.81234 R26 2.30958 -0.00487 0.00000 -0.00371 -0.00371 2.30587 A1 2.11006 -0.00006 0.00000 -0.00107 -0.00109 2.10897 A2 2.10070 -0.00019 0.00000 -0.00014 -0.00013 2.10057 A3 2.05852 0.00025 0.00000 0.00267 0.00264 2.06116 A4 2.09234 0.00110 0.00000 0.00542 0.00542 2.09776 A5 2.08044 -0.00079 0.00000 -0.00335 -0.00334 2.07710 A6 1.69352 -0.00087 0.00000 0.00373 0.00388 1.69739 A7 2.03524 -0.00027 0.00000 -0.00074 -0.00072 2.03452 A8 1.71192 -0.00002 0.00000 -0.00749 -0.00746 1.70446 A9 1.66956 0.00079 0.00000 0.00027 0.00002 1.66958 A10 1.87989 -0.00125 0.00000 -0.01261 -0.01254 1.86735 A11 1.93640 -0.00110 0.00000 -0.01044 -0.01040 1.92600 A12 1.97831 -0.00046 0.00000 -0.00049 -0.00067 1.97763 A13 1.85804 -0.00001 0.00000 0.00137 0.00115 1.85919 A14 1.89612 0.00138 0.00000 0.00933 0.00933 1.90546 A15 1.91051 0.00148 0.00000 0.01292 0.01298 1.92349 A16 1.89761 0.00140 0.00000 0.00956 0.00947 1.90708 A17 1.90903 0.00005 0.00000 0.00884 0.00923 1.91826 A18 1.98119 -0.00026 0.00000 0.00031 0.00009 1.98128 A19 1.85899 -0.00029 0.00000 -0.00340 -0.00351 1.85548 A20 1.89537 -0.00123 0.00000 -0.01377 -0.01356 1.88180 A21 1.91754 0.00033 0.00000 -0.00187 -0.00218 1.91536 A22 1.87884 0.00199 0.00000 0.00764 0.00758 1.88643 A23 1.81407 -0.00010 0.00000 -0.01508 -0.01552 1.79855 A24 1.90402 -0.00047 0.00000 -0.00238 -0.00239 1.90163 A25 2.02690 0.00059 0.00000 0.00274 0.00274 2.02963 A26 2.35224 -0.00012 0.00000 -0.00032 -0.00032 2.35192 A27 2.02281 0.00009 0.00000 0.00284 0.00287 2.02568 A28 2.11253 -0.00022 0.00000 -0.00724 -0.00735 2.10519 A29 1.63133 0.00029 0.00000 0.00729 0.00713 1.63845 A30 2.09003 0.00006 0.00000 0.00192 0.00199 2.09202 A31 1.72728 -0.00015 0.00000 -0.00938 -0.00934 1.71794 A32 1.67208 0.00002 0.00000 0.00840 0.00853 1.68061 A33 2.06496 0.00125 0.00000 0.00155 0.00142 2.06638 A34 2.09801 -0.00018 0.00000 0.00200 0.00206 2.10007 A35 2.10733 -0.00109 0.00000 -0.00306 -0.00299 2.10434 A36 1.70873 0.00032 0.00000 0.01433 0.01453 1.72326 A37 1.54983 -0.00039 0.00000 0.00355 0.00353 1.55336 A38 1.89170 0.00023 0.00000 -0.00278 -0.00290 1.88880 A39 2.11122 -0.00019 0.00000 -0.00516 -0.00525 2.10597 A40 1.86992 -0.00058 0.00000 -0.00203 -0.00207 1.86785 A41 2.19973 0.00072 0.00000 0.00014 0.00015 2.19988 A42 1.85939 -0.00010 0.00000 0.00543 0.00544 1.86483 A43 1.52659 -0.00006 0.00000 0.00731 0.00725 1.53385 A44 1.79223 -0.00012 0.00000 -0.01172 -0.01166 1.78057 A45 2.20772 0.00056 0.00000 -0.00241 -0.00256 2.20516 A46 1.86547 0.00001 0.00000 0.00163 0.00162 1.86709 A47 2.09765 -0.00045 0.00000 -0.00057 -0.00040 2.09725 A48 1.77354 -0.00043 0.00000 0.01223 0.01172 1.78526 A49 1.90628 -0.00094 0.00000 -0.00456 -0.00463 1.90165 A50 2.02621 0.00068 0.00000 0.00278 0.00279 2.02900 A51 2.35069 0.00026 0.00000 0.00178 0.00178 2.35247 D1 0.00075 0.00041 0.00000 0.01925 0.01920 0.01995 D2 -2.72054 0.00036 0.00000 0.01590 0.01575 -2.70478 D3 1.80807 0.00014 0.00000 0.01414 0.01422 1.82229 D4 -2.96308 0.00042 0.00000 0.01001 0.00996 -2.95312 D5 0.59881 0.00037 0.00000 0.00666 0.00652 0.60533 D6 -1.15577 0.00014 0.00000 0.00490 0.00499 -1.15078 D7 -2.93812 0.00022 0.00000 -0.01409 -0.01415 -2.95227 D8 0.03296 -0.00002 0.00000 -0.01119 -0.01123 0.02172 D9 0.02671 0.00023 0.00000 -0.00500 -0.00507 0.02164 D10 2.99778 -0.00001 0.00000 -0.00211 -0.00215 2.99563 D11 1.41742 0.00113 0.00000 0.02205 0.02203 1.43946 D12 -2.83859 -0.00021 0.00000 0.01067 0.01075 -2.82784 D13 -0.68078 0.00055 0.00000 0.01930 0.01933 -0.66145 D14 -1.31733 0.00076 0.00000 0.01731 0.01723 -1.30011 D15 0.70984 -0.00059 0.00000 0.00594 0.00594 0.71578 D16 2.86765 0.00017 0.00000 0.01457 0.01452 2.88217 D17 -3.09738 0.00042 0.00000 0.02584 0.02584 -3.07154 D18 -1.07021 -0.00093 0.00000 0.01446 0.01456 -1.05565 D19 1.08760 -0.00017 0.00000 0.02309 0.02314 1.11074 D20 -1.00266 -0.00073 0.00000 0.00432 0.00430 -0.99836 D21 -3.11637 -0.00050 0.00000 0.00816 0.00810 -3.10827 D22 0.93604 -0.00116 0.00000 0.00722 0.00719 0.94323 D23 1.12033 0.00020 0.00000 0.00911 0.00911 1.12944 D24 -0.99338 0.00043 0.00000 0.01295 0.01291 -0.98047 D25 3.05903 -0.00024 0.00000 0.01201 0.01200 3.07103 D26 -3.10422 0.00009 0.00000 0.00700 0.00699 -3.09723 D27 1.06525 0.00031 0.00000 0.01084 0.01079 1.07604 D28 -1.16552 -0.00035 0.00000 0.00990 0.00988 -1.15564 D29 2.27986 -0.00071 0.00000 -0.04660 -0.04664 2.23322 D30 -1.97987 -0.00025 0.00000 -0.04049 -0.04033 -2.02020 D31 0.16841 0.00004 0.00000 -0.03608 -0.03615 0.13226 D32 0.19090 0.00021 0.00000 -0.03683 -0.03682 0.15408 D33 2.21436 0.00067 0.00000 -0.03072 -0.03051 2.18385 D34 -1.92055 0.00096 0.00000 -0.02630 -0.02633 -1.94687 D35 -1.83141 -0.00135 0.00000 -0.05071 -0.05080 -1.88222 D36 0.19205 -0.00089 0.00000 -0.04460 -0.04449 0.14755 D37 2.34032 -0.00061 0.00000 -0.04019 -0.04031 2.30001 D38 1.72941 -0.00092 0.00000 -0.03589 -0.03576 1.69365 D39 -2.50587 0.00059 0.00000 -0.02192 -0.02171 -2.52758 D40 -0.45619 -0.00085 0.00000 -0.04111 -0.04077 -0.49697 D41 -3.07935 0.00032 0.00000 0.03302 0.03296 -3.04640 D42 0.42197 0.00049 0.00000 0.03992 0.03978 0.46175 D43 -1.30414 0.00032 0.00000 0.02665 0.02657 -1.27758 D44 1.09112 -0.00041 0.00000 0.03043 0.03048 1.12160 D45 -1.69074 -0.00024 0.00000 0.03733 0.03730 -1.65343 D46 2.86633 -0.00041 0.00000 0.02406 0.02409 2.89042 D47 -0.93575 0.00045 0.00000 0.04335 0.04341 -0.89234 D48 2.56557 0.00062 0.00000 0.05025 0.05023 2.61581 D49 0.83946 0.00045 0.00000 0.03698 0.03702 0.87647 D50 0.02142 -0.00020 0.00000 -0.01324 -0.01329 0.00813 D51 -3.11283 -0.00019 0.00000 -0.01720 -0.01725 -3.13009 D52 -0.01742 0.00037 0.00000 0.01836 0.01839 0.00096 D53 3.12468 0.00000 0.00000 0.00813 0.00819 3.13287 D54 -0.54709 0.00017 0.00000 0.05675 0.05663 -0.49047 D55 1.93887 0.00020 0.00000 0.00497 0.00493 1.94380 D56 -2.71487 -0.00010 0.00000 0.01698 0.01694 -2.69794 D57 -0.01746 -0.00001 0.00000 0.00295 0.00298 -0.01449 D58 -1.21201 0.00019 0.00000 0.00999 0.00995 -1.20205 D59 0.41743 -0.00011 0.00000 0.02200 0.02196 0.43939 D60 3.11484 -0.00003 0.00000 0.00797 0.00800 3.12284 D61 -0.55117 -0.00036 0.00000 -0.01807 -0.01798 -0.56916 D62 2.76188 -0.00021 0.00000 -0.02150 -0.02143 2.74046 D63 2.96377 -0.00019 0.00000 -0.01099 -0.01098 2.95280 D64 -0.00635 -0.00004 0.00000 -0.01442 -0.01442 -0.02077 D65 1.15213 -0.00005 0.00000 -0.00556 -0.00571 1.14643 D66 -1.81799 0.00011 0.00000 -0.00899 -0.00915 -1.82714 D67 1.04516 -0.00001 0.00000 0.01183 0.01186 1.05701 D68 -1.17900 -0.00057 0.00000 0.01096 0.01108 -1.16791 D69 3.00291 -0.00009 0.00000 0.01077 0.01078 3.01369 D70 3.08558 0.00012 0.00000 0.01486 0.01485 3.10043 D71 0.86143 -0.00044 0.00000 0.01399 0.01408 0.87551 D72 -1.23985 0.00005 0.00000 0.01380 0.01377 -1.22608 D73 -1.07881 0.00016 0.00000 0.01690 0.01695 -1.06186 D74 2.98022 -0.00040 0.00000 0.01603 0.01618 2.99640 D75 0.87894 0.00008 0.00000 0.01584 0.01588 0.89482 D76 0.08530 -0.00014 0.00000 -0.01630 -0.01640 0.06890 D77 1.81910 -0.00006 0.00000 -0.00338 -0.00361 1.81549 D78 -1.82130 0.00004 0.00000 -0.00609 -0.00625 -1.82755 D79 1.91305 0.00007 0.00000 -0.00210 -0.00205 1.91100 D80 -2.63634 0.00015 0.00000 0.01082 0.01074 -2.62560 D81 0.00645 0.00025 0.00000 0.00811 0.00810 0.01455 D82 -1.70167 -0.00016 0.00000 -0.01883 -0.01880 -1.72047 D83 0.03213 -0.00008 0.00000 -0.00591 -0.00601 0.02612 D84 2.67492 0.00002 0.00000 -0.00862 -0.00865 2.66626 D85 -1.12717 -0.00092 0.00000 -0.03796 -0.03820 -1.16537 D86 2.57252 -0.00119 0.00000 -0.03537 -0.03562 2.53689 D87 -1.94672 -0.00024 0.00000 -0.01838 -0.01834 -1.96506 D88 1.19422 0.00022 0.00000 -0.00546 -0.00545 1.18877 D89 0.00652 -0.00040 0.00000 -0.01668 -0.01660 -0.01008 D90 -3.13572 0.00007 0.00000 -0.00376 -0.00371 -3.13943 D91 2.68704 0.00002 0.00000 -0.01987 -0.01984 2.66719 D92 -0.45521 0.00049 0.00000 -0.00695 -0.00695 -0.46216 Item Value Threshold Converged? Maximum Force 0.009578 0.000450 NO RMS Force 0.001680 0.000300 NO Maximum Displacement 0.088008 0.001800 NO RMS Displacement 0.017862 0.001200 NO Predicted change in Energy=-7.563003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223743 -0.625013 0.318861 2 1 0 -2.173296 -1.160631 0.469445 3 6 0 -0.086811 -1.297559 -0.127612 4 1 0 -0.133231 -2.375376 -0.353369 5 6 0 1.255931 -0.742859 0.200363 6 1 0 1.507680 -1.085196 1.243870 7 1 0 2.035610 -1.182239 -0.476461 8 6 0 1.309311 0.781676 0.146297 9 1 0 1.741342 1.172633 1.109493 10 8 0 -2.321966 0.075897 -2.711550 11 1 0 2.007835 1.111341 -0.669621 12 1 0 -0.025139 2.510261 -0.184605 13 6 0 -1.484383 -1.043554 -2.541339 14 6 0 -0.024896 1.416977 -0.046100 15 6 0 -1.184117 0.771422 0.372478 16 1 0 -2.098439 1.345447 0.585975 17 6 0 -0.124298 -0.576053 -2.160723 18 1 0 0.755608 -1.188390 -2.374027 19 6 0 -0.166379 0.833011 -2.127800 20 1 0 0.666268 1.510957 -2.332542 21 6 0 -1.558463 1.234231 -2.468298 22 8 0 -2.141801 2.299586 -2.585154 23 8 0 -1.996133 -2.135158 -2.730136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100551 0.000000 3 C 1.394371 2.174544 0.000000 4 H 2.169073 2.512865 1.102184 0.000000 5 C 2.485300 3.465045 1.489368 2.213934 0.000000 6 H 2.920288 3.762314 2.113874 2.628370 1.126711 7 H 3.400944 4.313941 2.153988 2.478426 1.122072 8 C 2.902571 4.000691 2.519406 3.506790 1.526427 9 H 3.556453 4.601974 3.312766 4.271107 2.175143 10 O 3.298600 3.416114 3.682260 4.044789 4.685184 11 H 3.799358 4.892972 3.237918 4.103824 2.181809 12 H 3.394123 4.303232 3.808746 4.889745 3.517404 13 C 2.902388 3.090813 2.800680 2.895958 3.888017 14 C 2.395862 3.394918 2.716465 3.806322 2.523123 15 C 1.398026 2.172719 2.394755 3.396108 2.876892 16 H 2.172362 2.509902 3.397254 4.311488 3.970078 17 C 2.712843 3.384953 2.157665 2.550328 2.739998 18 H 3.389228 4.082227 2.401659 2.506398 2.660132 19 C 3.038092 3.840313 2.923425 3.666532 3.150663 20 H 3.894155 4.801211 3.649193 4.433949 3.441366 21 C 3.367058 3.839754 3.748937 4.419668 4.353326 22 O 4.222489 4.615698 4.816840 5.556122 5.344171 23 O 3.489055 3.349389 3.334698 3.029378 4.593718 6 7 8 9 10 6 H 0.000000 7 H 1.802129 0.000000 8 C 2.174679 2.184560 0.000000 9 H 2.273861 2.854341 1.125719 0.000000 10 O 5.626693 5.056382 4.674568 5.684511 0.000000 11 H 2.955736 2.301867 1.123538 1.800006 4.897835 12 H 4.161416 4.238681 2.208678 2.566007 4.193685 13 C 4.825141 4.083296 4.284809 5.352136 1.408435 14 C 3.205258 3.344670 1.490212 2.124781 3.765587 15 C 3.384099 3.860586 2.503686 3.043430 3.360012 16 H 4.398289 4.960678 3.481941 3.879156 3.540535 17 C 3.809703 2.805245 3.036611 4.151244 2.357582 18 H 3.696679 2.288929 3.246503 4.322153 3.344220 19 C 4.224944 3.411291 2.711423 3.772904 2.358080 20 H 4.498745 3.545904 2.662705 3.621857 3.336553 21 C 5.344264 4.766979 3.907050 4.867554 1.408490 22 O 6.279879 5.832705 4.655647 5.477156 2.234553 23 O 5.401097 4.716148 5.263815 6.297058 2.235012 11 12 13 14 15 11 H 0.000000 12 H 2.514995 0.000000 13 C 4.510265 4.507016 0.000000 14 C 2.148065 1.102023 3.796121 0.000000 15 C 3.374917 2.162667 3.445958 1.391309 0.000000 16 H 4.300327 2.499832 3.983025 2.168921 1.100487 17 C 3.101076 3.666089 1.487702 2.907521 3.058760 18 H 3.124393 4.368426 2.250896 3.579995 3.891874 19 C 2.632671 2.570821 2.330161 2.166681 2.700180 20 H 2.173660 2.467850 3.345807 2.390471 3.359756 21 C 3.996100 3.032258 2.280159 2.872675 2.902470 22 O 4.722358 3.207379 3.407449 3.421561 3.464106 23 O 5.551327 5.651943 1.220299 4.869033 4.328255 16 17 18 19 20 16 H 0.000000 17 C 3.890212 0.000000 18 H 4.829857 1.093018 0.000000 19 C 3.370463 1.410077 2.235341 0.000000 20 H 4.023523 2.238331 2.701144 1.093083 0.000000 21 C 3.103631 2.329926 3.351552 1.488224 2.245981 22 O 3.311846 3.538327 4.539331 2.502460 2.927627 23 O 4.808499 2.501760 2.931768 3.538479 4.532175 21 22 23 21 C 0.000000 22 O 1.220214 0.000000 23 O 3.407769 4.439504 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833359 0.629217 1.459933 2 1 0 -0.315676 1.140108 2.285891 3 6 0 -1.276529 1.340425 0.345459 4 1 0 -1.094945 2.425057 0.271905 5 6 0 -2.412477 0.799600 -0.451629 6 1 0 -3.359956 1.106178 0.075412 7 1 0 -2.441457 1.279835 -1.465325 8 6 0 -2.384449 -0.720386 -0.588874 9 1 0 -3.382029 -1.139818 -0.278789 10 8 0 2.160120 0.024761 0.213147 11 1 0 -2.243872 -1.004676 -1.666721 12 1 0 -1.216229 -2.460438 0.108076 13 6 0 1.454105 1.152827 -0.248047 14 6 0 -1.336084 -1.373523 0.244838 15 6 0 -0.877874 -0.767217 1.410246 16 1 0 -0.413121 -1.366678 2.207568 17 6 0 0.266150 0.697422 -1.019168 18 1 0 -0.176234 1.334485 -1.789321 19 6 0 0.292029 -0.712413 -1.022714 20 1 0 -0.104806 -1.365673 -1.804125 21 6 0 1.485320 -1.127087 -0.236003 22 8 0 1.980241 -2.198240 0.074813 23 8 0 1.920555 2.240784 0.048439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574394 0.8568979 0.6501135 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5343485853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000132 0.001674 0.002689 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511915647137E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156972 0.000268319 -0.000507962 2 1 0.000067969 0.000052527 0.000011812 3 6 -0.001415278 0.000511278 0.000484991 4 1 -0.000120530 -0.000025951 0.000168273 5 6 0.000910602 0.002269479 -0.000084249 6 1 0.000503570 0.000421873 -0.000197814 7 1 -0.000219270 0.000767304 -0.000219491 8 6 0.000836097 -0.002189842 0.000257169 9 1 -0.000285141 -0.000613103 0.000125159 10 8 -0.001556004 -0.000043444 -0.000221809 11 1 0.000278870 -0.000335101 0.000665117 12 1 0.000036038 0.000328546 -0.000125356 13 6 -0.000092316 0.000455706 0.000455376 14 6 0.000585450 0.000087273 -0.000885328 15 6 -0.000970391 -0.001493231 0.000598451 16 1 -0.000289336 -0.000056661 -0.000053739 17 6 0.000900080 0.001450456 -0.000053093 18 1 0.000042417 0.000170314 0.000092956 19 6 0.001246318 -0.001334311 0.000205932 20 1 0.000098829 -0.000197144 -0.000224916 21 6 0.000094735 -0.000349384 -0.000035920 22 8 -0.000401003 0.000504836 -0.000139251 23 8 -0.000408678 -0.000649738 -0.000316307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002269479 RMS 0.000682878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003052192 RMS 0.000397084 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04943 -0.00491 0.00563 0.00876 0.01347 Eigenvalues --- 0.01526 0.01754 0.01926 0.02175 0.02777 Eigenvalues --- 0.03135 0.03356 0.03502 0.03724 0.03847 Eigenvalues --- 0.04116 0.04507 0.04987 0.05198 0.05801 Eigenvalues --- 0.06253 0.06663 0.07134 0.07482 0.07633 Eigenvalues --- 0.08406 0.09036 0.09229 0.09590 0.10348 Eigenvalues --- 0.10754 0.11491 0.13107 0.14531 0.15703 Eigenvalues --- 0.15894 0.18485 0.20963 0.24999 0.25044 Eigenvalues --- 0.26148 0.27733 0.29554 0.30642 0.31301 Eigenvalues --- 0.31431 0.31449 0.31565 0.32635 0.32691 Eigenvalues --- 0.32784 0.33010 0.34050 0.34076 0.34232 Eigenvalues --- 0.35706 0.37422 0.42242 0.42343 0.50254 Eigenvalues --- 0.57020 0.96211 1.011141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R6 D80 D84 D91 1 0.47681 0.46677 -0.19249 0.18292 0.16766 D56 D77 D2 D59 D86 1 -0.16624 -0.14709 -0.14242 -0.13880 -0.13835 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00204 -0.00239 -0.00006 -0.04943 2 R2 0.05087 -0.10325 0.00106 -0.00491 3 R3 -0.03303 0.04541 0.00035 0.00563 4 R4 0.00579 -0.00775 -0.00018 0.00876 5 R5 0.01893 -0.02745 0.00007 0.01347 6 R6 -0.23471 0.46677 -0.00002 0.01526 7 R7 -0.00228 0.00064 -0.00005 0.01754 8 R8 -0.00131 -0.00023 0.00002 0.01926 9 R9 0.00745 -0.01086 0.00001 0.02175 10 R10 -0.00146 -0.00422 -0.00009 0.02777 11 R11 -0.00236 -0.00358 -0.00005 0.03135 12 R12 0.01655 -0.02962 -0.00005 0.03356 13 R13 -0.00046 -0.02042 0.00011 0.03502 14 R14 -0.00018 -0.02057 0.00008 0.03724 15 R15 0.36153 -0.03328 -0.00005 0.03847 16 R16 0.00580 -0.00691 0.00008 0.04116 17 R17 0.00349 -0.02602 0.00007 0.04507 18 R18 0.00091 -0.01347 0.00004 0.04987 19 R19 0.04982 -0.10694 0.00003 0.05198 20 R20 -0.20666 0.47681 0.00015 0.05801 21 R21 -0.00203 -0.00314 0.00012 0.06253 22 R22 0.01003 -0.01185 -0.00010 0.06663 23 R23 0.05375 -0.12582 -0.00018 0.07134 24 R24 0.00311 -0.00928 -0.00009 0.07482 25 R25 0.00388 -0.02584 -0.00022 0.07633 26 R26 0.00092 -0.01259 -0.00023 0.08406 27 A1 -0.00653 0.00637 -0.00070 0.09036 28 A2 0.02516 -0.03206 -0.00038 0.09229 29 A3 -0.01803 0.02300 -0.00023 0.09590 30 A4 -0.01565 0.01415 0.00003 0.10348 31 A5 -0.04562 0.02122 -0.00005 0.10754 32 A6 0.07979 -0.06635 0.00019 0.11491 33 A7 0.00143 0.01523 -0.00011 0.13107 34 A8 0.00378 -0.02394 -0.00021 0.14531 35 A9 0.06330 -0.03356 -0.00006 0.15703 36 A10 0.00495 -0.02308 0.00015 0.15894 37 A11 -0.00130 0.01066 0.00009 0.18485 38 A12 -0.01260 0.02176 0.00090 0.20963 39 A13 0.00311 -0.01308 0.00002 0.24999 40 A14 -0.00051 -0.00584 0.00031 0.25044 41 A15 0.00720 0.00627 -0.00045 0.26148 42 A16 0.00055 -0.00852 -0.00074 0.27733 43 A17 0.01744 -0.00300 0.00010 0.29554 44 A18 -0.01911 0.01535 0.00009 0.30642 45 A19 -0.00131 -0.00658 -0.00020 0.31301 46 A20 0.00554 -0.00237 -0.00005 0.31431 47 A21 -0.00229 0.00361 -0.00016 0.31449 48 A22 0.00730 -0.02194 -0.00090 0.31565 49 A23 -0.08437 0.06674 -0.00030 0.32635 50 A24 0.00443 -0.00195 -0.00015 0.32691 51 A25 -0.00155 -0.00092 0.00028 0.32784 52 A26 -0.00290 0.00296 -0.00020 0.33010 53 A27 0.00112 0.01704 0.00001 0.34050 54 A28 -0.04599 0.02159 0.00003 0.34076 55 A29 0.08882 -0.05270 0.00041 0.34232 56 A30 -0.01359 0.01324 -0.00186 0.35706 57 A31 0.00768 -0.03023 -0.00346 0.37422 58 A32 0.06133 -0.05730 0.00078 0.42242 59 A33 -0.01910 0.02821 -0.00199 0.42343 60 A34 0.02549 -0.03151 -0.00041 0.50254 61 A35 -0.00550 0.00331 -0.00011 0.57020 62 A36 0.07520 -0.04144 -0.00010 0.96211 63 A37 0.10134 -0.11286 0.00108 1.01114 64 A38 -0.00728 -0.00975 0.000001000.00000 65 A39 -0.02769 0.02303 0.000001000.00000 66 A40 -0.00768 0.01264 0.000001000.00000 67 A41 -0.05015 0.04877 0.000001000.00000 68 A42 0.00947 -0.01343 0.000001000.00000 69 A43 0.09389 -0.09841 0.000001000.00000 70 A44 0.06610 -0.06585 0.000001000.00000 71 A45 -0.05419 0.04163 0.000001000.00000 72 A46 -0.00906 0.01467 0.000001000.00000 73 A47 -0.02404 0.03551 0.000001000.00000 74 A48 -0.04025 0.06895 0.000001000.00000 75 A49 0.00502 -0.00338 0.000001000.00000 76 A50 -0.00182 -0.00060 0.000001000.00000 77 A51 -0.00324 0.00448 0.000001000.00000 78 D1 0.00188 -0.00290 0.000001000.00000 79 D2 0.16240 -0.14242 0.000001000.00000 80 D3 0.05227 -0.06919 0.000001000.00000 81 D4 -0.00454 0.01828 0.000001000.00000 82 D5 0.15598 -0.12125 0.000001000.00000 83 D6 0.04584 -0.04802 0.000001000.00000 84 D7 -0.02596 0.01468 0.000001000.00000 85 D8 -0.02063 0.01521 0.000001000.00000 86 D9 -0.02272 -0.00256 0.000001000.00000 87 D10 -0.01739 -0.00204 0.000001000.00000 88 D11 -0.10621 0.10176 0.000001000.00000 89 D12 -0.10044 0.07891 0.000001000.00000 90 D13 -0.10129 0.11150 0.000001000.00000 91 D14 0.05210 -0.03247 0.000001000.00000 92 D15 0.05787 -0.05533 0.000001000.00000 93 D16 0.05702 -0.02273 0.000001000.00000 94 D17 0.01394 0.00944 0.000001000.00000 95 D18 0.01971 -0.01341 0.000001000.00000 96 D19 0.01886 0.01919 0.000001000.00000 97 D20 -0.02916 0.02858 0.000001000.00000 98 D21 -0.02355 0.02722 0.000001000.00000 99 D22 -0.00863 0.02243 0.000001000.00000 100 D23 -0.02552 0.02187 0.000001000.00000 101 D24 -0.01991 0.02051 0.000001000.00000 102 D25 -0.00500 0.01572 0.000001000.00000 103 D26 -0.01043 0.02625 0.000001000.00000 104 D27 -0.00482 0.02488 0.000001000.00000 105 D28 0.01009 0.02009 0.000001000.00000 106 D29 -0.07533 0.01720 0.000001000.00000 107 D30 -0.06667 0.00263 0.000001000.00000 108 D31 -0.07017 0.01612 0.000001000.00000 109 D32 -0.07318 0.03645 0.000001000.00000 110 D33 -0.06452 0.02189 0.000001000.00000 111 D34 -0.06803 0.03538 0.000001000.00000 112 D35 -0.08079 0.05211 0.000001000.00000 113 D36 -0.07213 0.03755 0.000001000.00000 114 D37 -0.07563 0.05104 0.000001000.00000 115 D38 -0.07319 -0.01448 0.000001000.00000 116 D39 -0.06411 -0.02991 0.000001000.00000 117 D40 -0.05946 -0.03445 0.000001000.00000 118 D41 0.03313 0.01658 0.000001000.00000 119 D42 0.20606 -0.13747 0.000001000.00000 120 D43 0.08748 -0.04160 0.000001000.00000 121 D44 0.04075 0.01921 0.000001000.00000 122 D45 0.21368 -0.13484 0.000001000.00000 123 D46 0.09510 -0.03898 0.000001000.00000 124 D47 0.04046 0.02641 0.000001000.00000 125 D48 0.21339 -0.12764 0.000001000.00000 126 D49 0.09481 -0.03177 0.000001000.00000 127 D50 -0.00446 -0.02106 0.000001000.00000 128 D51 -0.00097 -0.04281 0.000001000.00000 129 D52 0.00498 0.02283 0.000001000.00000 130 D53 0.00066 0.06581 0.000001000.00000 131 D54 0.18302 -0.07677 0.000001000.00000 132 D55 0.02188 -0.01262 0.000001000.00000 133 D56 0.18144 -0.16624 0.000001000.00000 134 D57 0.00245 0.01059 0.000001000.00000 135 D58 0.01749 0.01482 0.000001000.00000 136 D59 0.17705 -0.13880 0.000001000.00000 137 D60 -0.00195 0.03803 0.000001000.00000 138 D61 -0.16635 0.13528 0.000001000.00000 139 D62 -0.17478 0.13822 0.000001000.00000 140 D63 0.01041 -0.02545 0.000001000.00000 141 D64 0.00199 -0.02251 0.000001000.00000 142 D65 -0.03308 0.04225 0.000001000.00000 143 D66 -0.04151 0.04518 0.000001000.00000 144 D67 -0.00849 0.01873 0.000001000.00000 145 D68 0.01409 0.01181 0.000001000.00000 146 D69 0.01218 0.00295 0.000001000.00000 147 D70 0.01168 0.02096 0.000001000.00000 148 D71 0.03427 0.01404 0.000001000.00000 149 D72 0.03235 0.00518 0.000001000.00000 150 D73 0.01412 0.01417 0.000001000.00000 151 D74 0.03671 0.00725 0.000001000.00000 152 D75 0.03479 -0.00161 0.000001000.00000 153 D76 -0.00343 -0.02500 0.000001000.00000 154 D77 0.10402 -0.14709 0.000001000.00000 155 D78 -0.07816 0.04876 0.000001000.00000 156 D79 0.07525 -0.07041 0.000001000.00000 157 D80 0.18270 -0.19249 0.000001000.00000 158 D81 0.00052 0.00336 0.000001000.00000 159 D82 -0.10759 0.10915 0.000001000.00000 160 D83 -0.00014 -0.01293 0.000001000.00000 161 D84 -0.18232 0.18292 0.000001000.00000 162 D85 -0.16169 0.07583 0.000001000.00000 163 D86 0.03995 -0.13835 0.000001000.00000 164 D87 -0.03808 0.02071 0.000001000.00000 165 D88 -0.03265 -0.03355 0.000001000.00000 166 D89 -0.00338 -0.01628 0.000001000.00000 167 D90 0.00205 -0.07054 0.000001000.00000 168 D91 -0.18280 0.16766 0.000001000.00000 169 D92 -0.17737 0.11339 0.000001000.00000 RFO step: Lambda0=6.355749880D-08 Lambda=-5.13068780D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06136483 RMS(Int)= 0.00272254 Iteration 2 RMS(Cart)= 0.00327463 RMS(Int)= 0.00086242 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00086240 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07974 -0.00008 0.00000 -0.00067 -0.00067 2.07907 R2 2.63498 -0.00064 0.00000 -0.01197 -0.01142 2.62356 R3 2.64189 -0.00109 0.00000 -0.00626 -0.00543 2.63646 R4 2.08283 0.00000 0.00000 -0.00030 -0.00030 2.08252 R5 2.81450 0.00122 0.00000 0.01059 0.01050 2.82500 R6 4.07740 -0.00001 0.00000 0.02979 0.02950 4.10690 R7 2.12918 -0.00020 0.00000 -0.00279 -0.00279 2.12639 R8 2.12041 -0.00032 0.00000 -0.00319 -0.00319 2.11722 R9 2.88453 -0.00305 0.00000 -0.03518 -0.03537 2.84916 R10 2.12730 -0.00022 0.00000 -0.00141 -0.00141 2.12589 R11 2.12318 -0.00032 0.00000 -0.00641 -0.00593 2.11725 R12 2.81609 0.00058 0.00000 0.00345 0.00236 2.81845 R13 2.66156 0.00049 0.00000 0.00324 0.00327 2.66482 R14 2.66166 0.00053 0.00000 0.00353 0.00366 2.66532 R15 4.10762 0.00038 0.00000 0.09133 0.09238 4.20001 R16 2.08252 0.00034 0.00000 0.00310 0.00310 2.08562 R17 2.81135 0.00118 0.00000 0.01122 0.01111 2.82246 R18 2.30603 0.00080 0.00000 0.00241 0.00241 2.30844 R19 2.62919 0.00135 0.00000 0.01088 0.01112 2.64031 R20 4.09443 -0.00012 0.00000 0.01468 0.01406 4.10850 R21 2.07962 0.00020 0.00000 0.00182 0.00182 2.08144 R22 2.06551 -0.00008 0.00000 -0.00135 -0.00135 2.06416 R23 2.66466 -0.00161 0.00000 -0.01890 -0.01964 2.64502 R24 2.06563 0.00008 0.00000 -0.00014 -0.00038 2.06525 R25 2.81234 0.00113 0.00000 0.00937 0.00943 2.82177 R26 2.30587 0.00065 0.00000 0.00223 0.00223 2.30810 A1 2.10897 0.00005 0.00000 0.00065 0.00103 2.11000 A2 2.10057 0.00005 0.00000 0.00040 0.00069 2.10126 A3 2.06116 -0.00009 0.00000 -0.00033 -0.00102 2.06014 A4 2.09776 -0.00032 0.00000 -0.00621 -0.00626 2.09150 A5 2.07710 0.00028 0.00000 0.02081 0.02003 2.09713 A6 1.69739 0.00017 0.00000 -0.00484 -0.00382 1.69358 A7 2.03452 0.00007 0.00000 -0.00096 -0.00064 2.03388 A8 1.70446 0.00002 0.00000 -0.01066 -0.01048 1.69397 A9 1.66958 -0.00028 0.00000 -0.01813 -0.01962 1.64996 A10 1.86735 0.00023 0.00000 0.00975 0.01139 1.87875 A11 1.92600 0.00027 0.00000 0.00442 0.00488 1.93088 A12 1.97763 0.00021 0.00000 0.01071 0.00738 1.98502 A13 1.85919 0.00013 0.00000 0.00065 -0.00003 1.85917 A14 1.90546 -0.00037 0.00000 -0.01521 -0.01482 1.89064 A15 1.92349 -0.00046 0.00000 -0.01061 -0.00914 1.91435 A16 1.90708 -0.00028 0.00000 -0.01254 -0.01227 1.89481 A17 1.91826 -0.00015 0.00000 -0.00097 0.00101 1.91927 A18 1.98128 0.00005 0.00000 0.00329 0.00102 1.98229 A19 1.85548 0.00012 0.00000 0.00403 0.00406 1.85954 A20 1.88180 0.00024 0.00000 -0.00134 -0.00031 1.88149 A21 1.91536 0.00003 0.00000 0.00744 0.00644 1.92180 A22 1.88643 -0.00088 0.00000 -0.01130 -0.01137 1.87505 A23 1.79855 0.00003 0.00000 -0.04628 -0.04989 1.74866 A24 1.90163 0.00032 0.00000 0.00533 0.00505 1.90667 A25 2.02963 -0.00031 0.00000 -0.00511 -0.00497 2.02467 A26 2.35192 -0.00001 0.00000 -0.00021 -0.00007 2.35184 A27 2.02568 -0.00004 0.00000 0.00482 0.00505 2.03073 A28 2.10519 -0.00001 0.00000 -0.01171 -0.01205 2.09314 A29 1.63845 0.00004 0.00000 0.01302 0.01087 1.64932 A30 2.09202 0.00006 0.00000 0.00575 0.00608 2.09809 A31 1.71794 -0.00002 0.00000 -0.02254 -0.02185 1.69609 A32 1.68061 -0.00003 0.00000 0.01178 0.01277 1.69338 A33 2.06638 -0.00032 0.00000 -0.00406 -0.00504 2.06133 A34 2.10007 -0.00003 0.00000 -0.00332 -0.00278 2.09729 A35 2.10434 0.00035 0.00000 0.00715 0.00759 2.11193 A36 1.72326 -0.00016 0.00000 0.02519 0.02615 1.74941 A37 1.55336 0.00006 0.00000 -0.01341 -0.01317 1.54019 A38 1.88880 0.00003 0.00000 -0.01343 -0.01498 1.87382 A39 2.10597 0.00014 0.00000 0.00342 0.00338 2.10936 A40 1.86785 0.00014 0.00000 0.00003 0.00040 1.86825 A41 2.19988 -0.00025 0.00000 -0.00089 -0.00112 2.19876 A42 1.86483 -0.00004 0.00000 0.01436 0.01329 1.87811 A43 1.53385 0.00006 0.00000 0.01301 0.01272 1.54657 A44 1.78057 -0.00003 0.00000 -0.04869 -0.04737 1.73320 A45 2.20516 -0.00015 0.00000 -0.00810 -0.00881 2.19635 A46 1.86709 0.00000 0.00000 0.00029 0.00016 1.86725 A47 2.09725 0.00015 0.00000 0.01671 0.01765 2.11490 A48 1.78526 0.00000 0.00000 0.05545 0.05082 1.83608 A49 1.90165 0.00042 0.00000 0.00582 0.00577 1.90743 A50 2.02900 -0.00035 0.00000 -0.00525 -0.00526 2.02374 A51 2.35247 -0.00007 0.00000 -0.00044 -0.00045 2.35202 D1 0.01995 -0.00002 0.00000 0.01960 0.01964 0.03959 D2 -2.70478 -0.00014 0.00000 -0.01689 -0.01749 -2.72227 D3 1.82229 0.00003 0.00000 0.00224 0.00324 1.82552 D4 -2.95312 -0.00008 0.00000 0.01478 0.01486 -2.93826 D5 0.60533 -0.00020 0.00000 -0.02172 -0.02227 0.58306 D6 -1.15078 -0.00004 0.00000 -0.00258 -0.00154 -1.15233 D7 -2.95227 -0.00009 0.00000 -0.02677 -0.02653 -2.97880 D8 0.02172 -0.00007 0.00000 -0.02759 -0.02734 -0.00562 D9 0.02164 -0.00003 0.00000 -0.02194 -0.02174 -0.00010 D10 2.99563 -0.00001 0.00000 -0.02276 -0.02255 2.97308 D11 1.43946 -0.00014 0.00000 0.09822 0.09863 1.53808 D12 -2.82784 0.00028 0.00000 0.10670 0.10761 -2.72023 D13 -0.66145 0.00005 0.00000 0.10407 0.10483 -0.55662 D14 -1.30011 -0.00016 0.00000 0.06451 0.06422 -1.23589 D15 0.71578 0.00026 0.00000 0.07298 0.07320 0.78898 D16 2.88217 0.00003 0.00000 0.07035 0.07042 2.95260 D17 -3.07154 -0.00005 0.00000 0.08643 0.08654 -2.98500 D18 -1.05565 0.00038 0.00000 0.09491 0.09552 -0.96013 D19 1.11074 0.00014 0.00000 0.09228 0.09274 1.20348 D20 -0.99836 0.00033 0.00000 0.06722 0.06696 -0.93140 D21 -3.10827 0.00019 0.00000 0.06421 0.06400 -3.04427 D22 0.94323 0.00043 0.00000 0.07373 0.07354 1.01678 D23 1.12944 0.00005 0.00000 0.05715 0.05724 1.18668 D24 -0.98047 -0.00009 0.00000 0.05414 0.05428 -0.92619 D25 3.07103 0.00015 0.00000 0.06366 0.06383 3.13486 D26 -3.09723 0.00007 0.00000 0.05051 0.05104 -3.04619 D27 1.07604 -0.00007 0.00000 0.04750 0.04809 1.12413 D28 -1.15564 0.00017 0.00000 0.05701 0.05763 -1.09801 D29 2.23322 -0.00014 0.00000 -0.14820 -0.14782 2.08540 D30 -2.02020 -0.00024 0.00000 -0.15112 -0.14941 -2.16961 D31 0.13226 -0.00027 0.00000 -0.13977 -0.13946 -0.00720 D32 0.15408 -0.00030 0.00000 -0.15689 -0.15665 -0.00257 D33 2.18385 -0.00041 0.00000 -0.15981 -0.15824 2.02561 D34 -1.94687 -0.00044 0.00000 -0.14846 -0.14829 -2.09517 D35 -1.88222 0.00002 0.00000 -0.14266 -0.14304 -2.02526 D36 0.14755 -0.00008 0.00000 -0.14558 -0.14463 0.00292 D37 2.30001 -0.00011 0.00000 -0.13423 -0.13468 2.16533 D38 1.69365 0.00009 0.00000 -0.09917 -0.09935 1.59430 D39 -2.52758 -0.00025 0.00000 -0.11226 -0.11107 -2.63865 D40 -0.49697 0.00011 0.00000 -0.10789 -0.10592 -0.60289 D41 -3.04640 0.00007 0.00000 0.10180 0.10207 -2.94432 D42 0.46175 0.00005 0.00000 0.10373 0.10329 0.56505 D43 -1.27758 0.00006 0.00000 0.08391 0.08389 -1.19368 D44 1.12160 0.00022 0.00000 0.11649 0.11712 1.23872 D45 -1.65343 0.00020 0.00000 0.11842 0.11834 -1.53510 D46 2.89042 0.00022 0.00000 0.09860 0.09894 2.98936 D47 -0.89234 -0.00007 0.00000 0.10853 0.10905 -0.78329 D48 2.61581 -0.00009 0.00000 0.11046 0.11027 2.72608 D49 0.87647 -0.00007 0.00000 0.09064 0.09088 0.96735 D50 0.00813 0.00003 0.00000 -0.01831 -0.01852 -0.01039 D51 -3.13009 0.00009 0.00000 -0.02038 -0.02062 3.13248 D52 0.00096 -0.00006 0.00000 0.01388 0.01403 0.01499 D53 3.13287 -0.00002 0.00000 0.02519 0.02543 -3.12489 D54 -0.49047 0.00008 0.00000 0.15741 0.15695 -0.33352 D55 1.94380 0.00001 0.00000 0.01109 0.01029 1.95409 D56 -2.69794 0.00001 0.00000 0.01120 0.01134 -2.68660 D57 -0.01449 0.00000 0.00000 0.01575 0.01607 0.00159 D58 -1.20205 -0.00007 0.00000 0.01368 0.01293 -1.18912 D59 0.43939 -0.00006 0.00000 0.01379 0.01398 0.45338 D60 3.12284 -0.00008 0.00000 0.01835 0.01872 3.14156 D61 -0.56916 0.00004 0.00000 -0.01884 -0.01768 -0.58684 D62 2.74046 0.00005 0.00000 -0.01697 -0.01582 2.72464 D63 2.95280 0.00004 0.00000 -0.01645 -0.01600 2.93679 D64 -0.02077 0.00005 0.00000 -0.01458 -0.01414 -0.03491 D65 1.14643 0.00006 0.00000 0.00144 0.00037 1.14680 D66 -1.82714 0.00007 0.00000 0.00330 0.00223 -1.82490 D67 1.05701 0.00002 0.00000 0.05984 0.06003 1.11704 D68 -1.16791 0.00016 0.00000 0.06117 0.06211 -1.10580 D69 3.01369 -0.00001 0.00000 0.04510 0.04518 3.05887 D70 3.10043 -0.00002 0.00000 0.06396 0.06393 -3.11882 D71 0.87551 0.00013 0.00000 0.06530 0.06601 0.94152 D72 -1.22608 -0.00004 0.00000 0.04922 0.04908 -1.17699 D73 -1.06186 0.00003 0.00000 0.06780 0.06835 -0.99351 D74 2.99640 0.00017 0.00000 0.06913 0.07042 3.06682 D75 0.89482 0.00001 0.00000 0.05305 0.05350 0.94832 D76 0.06890 0.00001 0.00000 -0.07872 -0.07844 -0.00953 D77 1.81549 -0.00001 0.00000 -0.05364 -0.05503 1.76047 D78 -1.82755 0.00006 0.00000 -0.03003 -0.03067 -1.85821 D79 1.91100 -0.00010 0.00000 -0.05575 -0.05494 1.85605 D80 -2.62560 -0.00012 0.00000 -0.03067 -0.03153 -2.65713 D81 0.01455 -0.00005 0.00000 -0.00705 -0.00717 0.00737 D82 -1.72047 0.00003 0.00000 -0.04940 -0.04833 -1.76880 D83 0.02612 0.00001 0.00000 -0.02431 -0.02492 0.00120 D84 2.66626 0.00008 0.00000 -0.00070 -0.00056 2.66570 D85 -1.16537 0.00002 0.00000 -0.10240 -0.10285 -1.26822 D86 2.53689 -0.00001 0.00000 -0.12340 -0.12451 2.41238 D87 -1.96506 0.00013 0.00000 0.00028 0.00053 -1.96453 D88 1.18877 0.00007 0.00000 -0.01398 -0.01388 1.17489 D89 -0.01008 0.00006 0.00000 -0.00399 -0.00404 -0.01412 D90 -3.13943 0.00001 0.00000 -0.01825 -0.01845 3.12531 D91 2.66719 0.00003 0.00000 0.00973 0.01017 2.67736 D92 -0.46216 -0.00002 0.00000 -0.00453 -0.00424 -0.46640 Item Value Threshold Converged? Maximum Force 0.003052 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.231170 0.001800 NO RMS Displacement 0.061404 0.001200 NO Predicted change in Energy=-2.214347D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212805 -0.643811 0.334428 2 1 0 -2.146360 -1.199081 0.509299 3 6 0 -0.067975 -1.294622 -0.105182 4 1 0 -0.099461 -2.375300 -0.318721 5 6 0 1.279925 -0.705545 0.161203 6 1 0 1.623490 -1.080112 1.165104 7 1 0 2.026681 -1.073305 -0.588711 8 6 0 1.288583 0.801877 0.189324 9 1 0 1.633085 1.139169 1.205747 10 8 0 -2.330031 0.126431 -2.719872 11 1 0 2.036217 1.193976 -0.547292 12 1 0 -0.065234 2.499438 -0.245817 13 6 0 -1.538517 -1.024833 -2.528408 14 6 0 -0.049048 1.410960 -0.064090 15 6 0 -1.206471 0.751147 0.356828 16 1 0 -2.139233 1.305922 0.544903 17 6 0 -0.149195 -0.612537 -2.167051 18 1 0 0.701743 -1.263256 -2.380598 19 6 0 -0.129150 0.786833 -2.145162 20 1 0 0.741853 1.417485 -2.340161 21 6 0 -1.508619 1.248183 -2.482667 22 8 0 -2.048880 2.338388 -2.589307 23 8 0 -2.104111 -2.095998 -2.686353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100195 0.000000 3 C 1.388326 2.169424 0.000000 4 H 2.159675 2.501780 1.102024 0.000000 5 C 2.499504 3.479106 1.494927 2.218359 0.000000 6 H 2.987465 3.828316 2.126192 2.616832 1.125235 7 H 3.395721 4.316911 2.161103 2.507702 1.120385 8 C 2.892752 3.988113 2.514417 3.504174 1.507709 9 H 3.469481 4.498517 3.245840 4.204427 2.149130 10 O 3.342187 3.495463 3.738034 4.123061 4.693033 11 H 3.835497 4.933260 3.288799 4.165705 2.163821 12 H 3.396118 4.310490 3.796666 4.875403 3.499576 13 C 2.906389 3.102821 2.847332 2.962661 3.908908 14 C 2.394834 3.397028 2.705960 3.795148 2.509287 15 C 1.395153 2.170260 2.386378 3.384747 2.888319 16 H 2.168877 2.505266 3.387559 4.296268 3.985457 17 C 2.718389 3.390508 2.173278 2.554629 2.733459 18 H 3.379434 4.057993 2.402283 2.475865 2.665724 19 C 3.060950 3.880612 2.915084 3.651829 3.087394 20 H 3.901673 4.827795 3.606449 4.379411 3.324695 21 C 3.406343 3.917611 3.767459 4.449497 4.310810 22 O 4.259197 4.703674 4.826347 5.583427 5.283160 23 O 3.468197 3.319403 3.383858 3.114853 4.636123 6 7 8 9 10 6 H 0.000000 7 H 1.799577 0.000000 8 C 2.146204 2.160193 0.000000 9 H 2.219673 2.875767 1.124972 0.000000 10 O 5.672664 4.996215 4.691910 5.669428 0.000000 11 H 2.876476 2.267679 1.120402 1.799629 4.992383 12 H 4.201864 4.154296 2.214470 2.615656 4.108700 13 C 4.862445 4.058991 4.326133 5.355919 1.410164 14 C 3.242490 3.279551 1.491462 2.125071 3.729085 15 C 3.466338 3.830920 2.501185 2.989030 3.334477 16 H 4.498432 4.929569 3.482876 3.833394 3.476544 17 C 3.803195 2.727252 3.101657 4.197709 2.368065 18 H 3.668127 2.236605 3.348679 4.415983 3.352312 19 C 4.185103 3.245036 2.731303 3.802394 2.368608 20 H 4.393421 3.304904 2.660109 3.666772 3.353725 21 C 5.342031 4.634083 3.893978 4.846296 1.410429 22 O 6.266422 5.679105 4.606551 5.421939 2.233573 23 O 5.455341 4.744412 5.308255 6.291373 2.234135 11 12 13 14 15 11 H 0.000000 12 H 2.492231 0.000000 13 C 4.650447 4.449862 0.000000 14 C 2.151488 1.103662 3.771534 0.000000 15 C 3.395373 2.173044 3.404254 1.397194 0.000000 16 H 4.317384 2.520157 3.903655 2.179628 1.101450 17 C 3.265446 3.658221 1.493580 2.920105 3.057357 18 H 3.343624 4.393565 2.257755 3.616812 3.897769 19 C 2.721722 2.558244 2.327085 2.174123 2.724307 20 H 2.222547 2.491644 3.346705 2.409578 3.393187 21 C 4.039119 2.941513 2.273673 2.829551 2.898460 22 O 4.708240 3.074530 3.402269 3.352040 3.450898 23 O 5.704545 5.588495 1.221572 4.837179 4.262974 16 17 18 19 20 16 H 0.000000 17 C 3.872394 0.000000 18 H 4.819790 1.092306 0.000000 19 C 3.397991 1.399685 2.224562 0.000000 20 H 4.078811 2.223718 2.681345 1.092882 0.000000 21 C 3.093087 2.325925 3.347155 1.493215 2.261326 22 O 3.301125 3.534836 4.536665 2.507978 2.949292 23 O 4.692048 2.508391 2.942747 3.536110 4.534746 21 22 23 21 C 0.000000 22 O 1.221393 0.000000 23 O 3.402888 4.435792 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847179 0.710076 1.438526 2 1 0 -0.354874 1.268424 2.248657 3 6 0 -1.301806 1.359784 0.298946 4 1 0 -1.136833 2.443192 0.182897 5 6 0 -2.398853 0.759800 -0.520391 6 1 0 -3.377061 1.119917 -0.096622 7 1 0 -2.352358 1.132597 -1.575912 8 6 0 -2.405868 -0.747880 -0.514130 9 1 0 -3.384706 -1.099716 -0.085585 10 8 0 2.172610 -0.015828 0.203961 11 1 0 -2.359912 -1.135041 -1.564508 12 1 0 -1.150384 -2.432192 0.186393 13 6 0 1.483040 1.128458 -0.247335 14 6 0 -1.309745 -1.346164 0.301363 15 6 0 -0.849862 -0.685067 1.443120 16 1 0 -0.353417 -1.236828 2.256935 17 6 0 0.285606 0.703825 -1.032586 18 1 0 -0.138152 1.352302 -1.802677 19 6 0 0.274123 -0.695801 -1.038490 20 1 0 -0.160196 -1.328918 -1.816256 21 6 0 1.458653 -1.145084 -0.248095 22 8 0 1.915515 -2.230796 0.074871 23 8 0 1.966780 2.204696 0.068806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590369 0.8553418 0.6513690 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5228989722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.010878 -0.000815 0.004824 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509815862513E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499537 -0.002538925 0.000726297 2 1 -0.000447783 -0.000211325 -0.000312031 3 6 0.005100750 -0.003209121 0.000778830 4 1 0.000829023 -0.000319362 0.000556107 5 6 -0.003272212 -0.010116752 -0.000012208 6 1 -0.000195149 -0.002466863 0.000560826 7 1 0.000057822 -0.002041578 -0.001202063 8 6 -0.002626524 0.009536389 -0.000291299 9 1 -0.000089581 0.002142389 0.000813297 10 8 0.005307579 -0.000131445 0.001954986 11 1 0.001003290 0.001467104 -0.000936447 12 1 -0.000296757 -0.001157811 0.000867520 13 6 -0.000646045 -0.002589662 0.000516938 14 6 -0.004982328 -0.000381146 0.003508748 15 6 0.005083822 0.008698485 -0.001950412 16 1 0.000914140 0.000290605 -0.000449533 17 6 -0.003333820 -0.004586090 -0.003269283 18 1 -0.000277240 -0.001143965 0.000233616 19 6 -0.003547128 0.004581078 -0.002311672 20 1 -0.000874233 0.001137594 0.000496289 21 6 -0.000522631 0.002553010 0.000063181 22 8 0.001543760 -0.001378033 -0.000312075 23 8 0.001770784 0.001865425 -0.000029611 ------------------------------------------------------------------- Cartesian Forces: Max 0.010116752 RMS 0.002865332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013301582 RMS 0.001649517 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 24 25 26 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 --- -0.05160 -0.00175 0.00140 0.00625 0.01336 Eigenvalues --- 0.01513 0.01755 0.01936 0.02185 0.02777 Eigenvalues --- 0.03135 0.03353 0.03429 0.03736 0.03806 Eigenvalues --- 0.04130 0.04547 0.05017 0.05176 0.05755 Eigenvalues --- 0.06245 0.06620 0.07189 0.07520 0.07677 Eigenvalues --- 0.08432 0.09047 0.09285 0.09675 0.10417 Eigenvalues --- 0.10926 0.11463 0.13085 0.14519 0.15708 Eigenvalues --- 0.15906 0.18650 0.21122 0.25000 0.25069 Eigenvalues --- 0.26188 0.27768 0.29718 0.30633 0.31315 Eigenvalues --- 0.31433 0.31488 0.31891 0.32664 0.32696 Eigenvalues --- 0.32859 0.33018 0.34051 0.34081 0.34301 Eigenvalues --- 0.35756 0.38472 0.42230 0.43438 0.51024 Eigenvalues --- 0.57111 0.96211 1.011551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R6 D80 D84 D91 1 0.48621 0.47396 -0.18628 0.18393 0.15838 D56 D86 D77 D2 D62 1 -0.15836 -0.14977 -0.14262 -0.14238 0.13429 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00234 -0.00111 0.00276 -0.05160 2 R2 0.05510 -0.09689 0.00032 -0.00175 3 R3 -0.03348 0.06178 0.00006 0.00140 4 R4 0.00647 -0.00698 0.00001 0.00625 5 R5 0.02303 -0.03078 -0.00019 0.01336 6 R6 -0.26127 0.47396 0.00010 0.01513 7 R7 -0.00246 0.00554 0.00005 0.01755 8 R8 -0.00118 0.00225 0.00012 0.01936 9 R9 0.01017 0.01227 -0.00007 0.02185 10 R10 -0.00174 0.00093 -0.00002 0.02777 11 R11 -0.00025 0.00123 0.00000 0.03135 12 R12 0.01543 -0.02470 -0.00042 0.03353 13 R13 0.00028 -0.01690 0.00014 0.03429 14 R14 0.00019 -0.01653 0.00015 0.03736 15 R15 0.33447 0.01206 -0.00007 0.03806 16 R16 0.00627 -0.00832 0.00021 0.04130 17 R17 0.00403 -0.02523 -0.00041 0.04547 18 R18 0.00061 -0.01231 -0.00008 0.05017 19 R19 0.05202 -0.11703 -0.00044 0.05176 20 R20 -0.23487 0.48621 0.00030 0.05755 21 R21 -0.00248 -0.00308 -0.00003 0.06245 22 R22 0.01132 -0.01073 0.00049 0.06620 23 R23 0.05721 -0.11505 0.00029 0.07189 24 R24 0.00325 -0.00825 0.00020 0.07520 25 R25 0.00390 -0.02423 0.00041 0.07677 26 R26 0.00063 -0.01113 0.00072 0.08432 27 A1 -0.00696 0.00427 0.00112 0.09047 28 A2 0.02626 -0.03190 0.00166 0.09285 29 A3 -0.01768 0.02499 0.00113 0.09675 30 A4 -0.01476 0.01587 -0.00040 0.10417 31 A5 -0.04518 0.01725 0.00006 0.10926 32 A6 0.07831 -0.06780 -0.00083 0.11463 33 A7 0.00276 0.01439 0.00046 0.13085 34 A8 0.01310 -0.02758 0.00069 0.14519 35 A9 0.06250 -0.03235 -0.00026 0.15708 36 A10 0.00566 -0.02531 0.00054 0.15906 37 A11 -0.00294 0.00823 -0.00025 0.18650 38 A12 -0.01384 0.01745 -0.00379 0.21122 39 A13 0.00373 -0.01288 -0.00004 0.25000 40 A14 0.00044 -0.00262 -0.00119 0.25069 41 A15 0.00808 0.01201 0.00207 0.26188 42 A16 0.00146 -0.00827 0.00262 0.27768 43 A17 0.02138 -0.00181 0.00020 0.29718 44 A18 -0.02329 0.01934 -0.00017 0.30633 45 A19 -0.00150 -0.00820 0.00042 0.31315 46 A20 0.00841 -0.00678 0.00008 0.31433 47 A21 -0.00539 0.00365 0.00082 0.31488 48 A22 0.00905 -0.01474 0.00300 0.31891 49 A23 -0.08335 0.05375 0.00039 0.32664 50 A24 0.00393 -0.00711 0.00056 0.32696 51 A25 -0.00077 0.00348 -0.00070 0.32859 52 A26 -0.00317 0.00366 0.00065 0.33018 53 A27 0.00131 0.01891 0.00004 0.34051 54 A28 -0.04816 0.02117 0.00001 0.34081 55 A29 0.08446 -0.04892 -0.00103 0.34301 56 A30 -0.01466 0.01256 0.00423 0.35756 57 A31 0.01860 -0.03557 0.01234 0.38472 58 A32 0.06271 -0.05696 -0.00049 0.42230 59 A33 -0.01966 0.02839 0.01341 0.43438 60 A34 0.02744 -0.02830 0.00656 0.51024 61 A35 -0.00576 -0.00059 0.00113 0.57111 62 A36 0.07759 -0.04051 0.00038 0.96211 63 A37 0.10237 -0.11289 -0.00304 1.01155 64 A38 -0.00449 -0.00979 0.000001000.00000 65 A39 -0.02825 0.02187 0.000001000.00000 66 A40 -0.00866 0.01444 0.000001000.00000 67 A41 -0.05087 0.04680 0.000001000.00000 68 A42 0.01010 -0.01298 0.000001000.00000 69 A43 0.09706 -0.09449 0.000001000.00000 70 A44 0.06896 -0.06841 0.000001000.00000 71 A45 -0.05894 0.04223 0.000001000.00000 72 A46 -0.00797 0.01493 0.000001000.00000 73 A47 -0.02003 0.02994 0.000001000.00000 74 A48 -0.05874 0.07624 0.000001000.00000 75 A49 0.00359 -0.00810 0.000001000.00000 76 A50 -0.00052 0.00315 0.000001000.00000 77 A51 -0.00306 0.00485 0.000001000.00000 78 D1 -0.00008 0.00339 0.000001000.00000 79 D2 0.17107 -0.14238 0.000001000.00000 80 D3 0.05975 -0.06679 0.000001000.00000 81 D4 -0.01374 0.02463 0.000001000.00000 82 D5 0.15740 -0.12114 0.000001000.00000 83 D6 0.04609 -0.04555 0.000001000.00000 84 D7 -0.02985 0.01454 0.000001000.00000 85 D8 -0.01721 0.01130 0.000001000.00000 86 D9 -0.01948 -0.00310 0.000001000.00000 87 D10 -0.00684 -0.00634 0.000001000.00000 88 D11 -0.11359 0.10939 0.000001000.00000 89 D12 -0.10746 0.08388 0.000001000.00000 90 D13 -0.10945 0.11934 0.000001000.00000 91 D14 0.05535 -0.03201 0.000001000.00000 92 D15 0.06148 -0.05753 0.000001000.00000 93 D16 0.05949 -0.02207 0.000001000.00000 94 D17 0.00747 0.01359 0.000001000.00000 95 D18 0.01360 -0.01193 0.000001000.00000 96 D19 0.01161 0.02353 0.000001000.00000 97 D20 -0.03229 0.02886 0.000001000.00000 98 D21 -0.02886 0.03125 0.000001000.00000 99 D22 -0.01156 0.02503 0.000001000.00000 100 D23 -0.02739 0.02423 0.000001000.00000 101 D24 -0.02396 0.02661 0.000001000.00000 102 D25 -0.00666 0.02040 0.000001000.00000 103 D26 -0.01127 0.02880 0.000001000.00000 104 D27 -0.00783 0.03119 0.000001000.00000 105 D28 0.00946 0.02498 0.000001000.00000 106 D29 -0.06237 0.00259 0.000001000.00000 107 D30 -0.05150 -0.01296 0.000001000.00000 108 D31 -0.05914 0.00457 0.000001000.00000 109 D32 -0.06107 0.02532 0.000001000.00000 110 D33 -0.05021 0.00977 0.000001000.00000 111 D34 -0.05785 0.02730 0.000001000.00000 112 D35 -0.07014 0.03563 0.000001000.00000 113 D36 -0.05928 0.02008 0.000001000.00000 114 D37 -0.06692 0.03761 0.000001000.00000 115 D38 -0.05957 -0.02580 0.000001000.00000 116 D39 -0.04749 -0.04117 0.000001000.00000 117 D40 -0.04116 -0.05189 0.000001000.00000 118 D41 0.01710 0.02932 0.000001000.00000 119 D42 0.19701 -0.12494 0.000001000.00000 120 D43 0.08205 -0.03295 0.000001000.00000 121 D44 0.02405 0.03230 0.000001000.00000 122 D45 0.20395 -0.12197 0.000001000.00000 123 D46 0.08900 -0.02997 0.000001000.00000 124 D47 0.02398 0.04393 0.000001000.00000 125 D48 0.20389 -0.11034 0.000001000.00000 126 D49 0.08893 -0.01834 0.000001000.00000 127 D50 -0.00392 -0.03417 0.000001000.00000 128 D51 -0.00005 -0.05509 0.000001000.00000 129 D52 0.00438 0.03718 0.000001000.00000 130 D53 -0.00114 0.08621 0.000001000.00000 131 D54 0.16784 -0.04823 0.000001000.00000 132 D55 0.02559 -0.00456 0.000001000.00000 133 D56 0.18817 -0.15836 0.000001000.00000 134 D57 0.00200 0.01788 0.000001000.00000 135 D58 0.02069 0.02192 0.000001000.00000 136 D59 0.18328 -0.13188 0.000001000.00000 137 D60 -0.00290 0.04436 0.000001000.00000 138 D61 -0.16335 0.12826 0.000001000.00000 139 D62 -0.17943 0.13429 0.000001000.00000 140 D63 0.02056 -0.03343 0.000001000.00000 141 D64 0.00448 -0.02739 0.000001000.00000 142 D65 -0.03686 0.04106 0.000001000.00000 143 D66 -0.05294 0.04709 0.000001000.00000 144 D67 -0.00983 0.02278 0.000001000.00000 145 D68 0.01416 0.01631 0.000001000.00000 146 D69 0.01238 0.00752 0.000001000.00000 147 D70 0.00976 0.02767 0.000001000.00000 148 D71 0.03375 0.02120 0.000001000.00000 149 D72 0.03197 0.01242 0.000001000.00000 150 D73 0.01285 0.01992 0.000001000.00000 151 D74 0.03684 0.01346 0.000001000.00000 152 D75 0.03506 0.00467 0.000001000.00000 153 D76 -0.00293 -0.02733 0.000001000.00000 154 D77 0.10560 -0.14262 0.000001000.00000 155 D78 -0.08136 0.04876 0.000001000.00000 156 D79 0.07901 -0.07099 0.000001000.00000 157 D80 0.18754 -0.18628 0.000001000.00000 158 D81 0.00058 0.00510 0.000001000.00000 159 D82 -0.11097 0.10784 0.000001000.00000 160 D83 -0.00244 -0.00745 0.000001000.00000 161 D84 -0.18940 0.18393 0.000001000.00000 162 D85 -0.15739 0.06355 0.000001000.00000 163 D86 0.05313 -0.14977 0.000001000.00000 164 D87 -0.03879 0.01013 0.000001000.00000 165 D88 -0.03180 -0.05196 0.000001000.00000 166 D89 -0.00300 -0.02650 0.000001000.00000 167 D90 0.00400 -0.08860 0.000001000.00000 168 D91 -0.19248 0.15838 0.000001000.00000 169 D92 -0.18548 0.09628 0.000001000.00000 RFO step: Lambda0=1.467024015D-04 Lambda=-1.89893730D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04366780 RMS(Int)= 0.00438922 Iteration 2 RMS(Cart)= 0.00410595 RMS(Int)= 0.00079021 Iteration 3 RMS(Cart)= 0.00004917 RMS(Int)= 0.00078878 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00078878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07907 0.00044 0.00000 0.00167 0.00167 2.08074 R2 2.62356 0.00255 0.00000 0.02445 0.02463 2.64819 R3 2.63646 0.00656 0.00000 0.02665 0.02686 2.66332 R4 2.08252 0.00018 0.00000 0.00137 0.00137 2.08389 R5 2.82500 -0.00431 0.00000 -0.00570 -0.00533 2.81967 R6 4.10690 0.00148 0.00000 -0.05940 -0.06011 4.04679 R7 2.12639 0.00126 0.00000 0.01244 0.01244 2.13882 R8 2.11722 0.00151 0.00000 0.00384 0.00384 2.12106 R9 2.84916 0.01330 0.00000 0.06832 0.06913 2.91829 R10 2.12589 0.00135 0.00000 0.01510 0.01510 2.14099 R11 2.11725 0.00180 0.00000 0.00787 0.00821 2.12546 R12 2.81845 -0.00093 0.00000 0.00712 0.00628 2.82474 R13 2.66482 -0.00103 0.00000 0.00354 0.00361 2.66844 R14 2.66532 -0.00118 0.00000 0.00763 0.00764 2.67297 R15 4.20001 0.00011 0.00000 0.15130 0.15185 4.35186 R16 2.08562 -0.00128 0.00000 -0.00647 -0.00647 2.07915 R17 2.82246 -0.00372 0.00000 -0.00187 -0.00183 2.82063 R18 2.30844 -0.00245 0.00000 0.00056 0.00056 2.30899 R19 2.64031 -0.00669 0.00000 -0.02104 -0.02103 2.61929 R20 4.10850 0.00144 0.00000 0.03086 0.03115 4.13965 R21 2.08144 -0.00070 0.00000 -0.00231 -0.00231 2.07913 R22 2.06416 0.00042 0.00000 0.00620 0.00620 2.07036 R23 2.64502 0.00685 0.00000 0.03687 0.03579 2.68081 R24 2.06525 -0.00003 0.00000 -0.00300 -0.00341 2.06183 R25 2.82177 -0.00356 0.00000 -0.00772 -0.00779 2.81397 R26 2.30810 -0.00189 0.00000 0.00167 0.00167 2.30977 A1 2.11000 -0.00029 0.00000 -0.00487 -0.00489 2.10511 A2 2.10126 -0.00023 0.00000 -0.00045 -0.00044 2.10082 A3 2.06014 0.00049 0.00000 0.00520 0.00519 2.06533 A4 2.09150 0.00134 0.00000 0.01521 0.01507 2.10657 A5 2.09713 -0.00086 0.00000 -0.01833 -0.01859 2.07854 A6 1.69358 -0.00130 0.00000 0.01395 0.01485 1.70843 A7 2.03388 -0.00046 0.00000 0.00660 0.00714 2.04101 A8 1.69397 0.00033 0.00000 -0.05176 -0.05177 1.64220 A9 1.64996 0.00092 0.00000 0.02748 0.02669 1.67665 A10 1.87875 -0.00075 0.00000 -0.02274 -0.02256 1.85619 A11 1.93088 -0.00104 0.00000 -0.00055 -0.00105 1.92983 A12 1.98502 -0.00092 0.00000 -0.00620 -0.00610 1.97891 A13 1.85917 -0.00035 0.00000 0.00210 0.00201 1.86118 A14 1.89064 0.00147 0.00000 -0.00124 -0.00202 1.88862 A15 1.91435 0.00162 0.00000 0.02797 0.02832 1.94268 A16 1.89481 0.00095 0.00000 -0.00759 -0.00834 1.88647 A17 1.91927 0.00036 0.00000 0.03445 0.03622 1.95549 A18 1.98229 -0.00002 0.00000 -0.00284 -0.00324 1.97906 A19 1.85954 -0.00021 0.00000 -0.01423 -0.01421 1.84533 A20 1.88149 -0.00092 0.00000 -0.01564 -0.01502 1.86647 A21 1.92180 -0.00018 0.00000 0.00362 0.00161 1.92341 A22 1.87505 0.00376 0.00000 0.02271 0.01858 1.89363 A23 1.74866 -0.00021 0.00000 -0.05104 -0.05208 1.69658 A24 1.90667 -0.00158 0.00000 -0.01233 -0.01492 1.89176 A25 2.02467 0.00148 0.00000 0.01294 0.01412 2.03879 A26 2.35184 0.00009 0.00000 -0.00058 0.00063 2.35248 A27 2.03073 0.00015 0.00000 0.01993 0.01950 2.05023 A28 2.09314 0.00010 0.00000 -0.01251 -0.01255 2.08059 A29 1.64932 -0.00017 0.00000 0.00552 0.00458 1.65390 A30 2.09809 -0.00028 0.00000 0.00799 0.00760 2.10569 A31 1.69609 0.00022 0.00000 -0.05115 -0.05050 1.64559 A32 1.69338 0.00002 0.00000 0.00359 0.00404 1.69742 A33 2.06133 0.00131 0.00000 0.00235 0.00217 2.06350 A34 2.09729 0.00015 0.00000 0.00731 0.00737 2.10466 A35 2.11193 -0.00146 0.00000 -0.01038 -0.01026 2.10166 A36 1.74941 0.00032 0.00000 0.03973 0.04109 1.79050 A37 1.54019 -0.00052 0.00000 0.00641 0.00635 1.54653 A38 1.87382 0.00000 0.00000 -0.00656 -0.00707 1.86675 A39 2.10936 -0.00047 0.00000 -0.00872 -0.00873 2.10063 A40 1.86825 -0.00041 0.00000 -0.00234 -0.00350 1.86476 A41 2.19876 0.00100 0.00000 -0.00737 -0.00730 2.19146 A42 1.87811 0.00026 0.00000 0.01082 0.01122 1.88933 A43 1.54657 -0.00013 0.00000 0.01653 0.01648 1.56304 A44 1.73320 -0.00027 0.00000 -0.00895 -0.00847 1.72473 A45 2.19635 0.00056 0.00000 -0.01478 -0.01557 2.18078 A46 1.86725 0.00021 0.00000 0.00622 0.00518 1.87243 A47 2.11490 -0.00074 0.00000 -0.00144 -0.00006 2.11484 A48 1.83608 0.00010 0.00000 0.01277 0.01044 1.84652 A49 1.90743 -0.00198 0.00000 -0.01662 -0.02045 1.88697 A50 2.02374 0.00173 0.00000 0.00956 0.00959 2.03332 A51 2.35202 0.00025 0.00000 0.00691 0.00702 2.35904 D1 0.03959 -0.00008 0.00000 0.04235 0.04240 0.08199 D2 -2.72227 -0.00005 0.00000 0.03046 0.02991 -2.69236 D3 1.82552 -0.00015 0.00000 -0.00633 -0.00597 1.81955 D4 -2.93826 0.00017 0.00000 0.04315 0.04335 -2.89491 D5 0.58306 0.00020 0.00000 0.03126 0.03086 0.61392 D6 -1.15233 0.00010 0.00000 -0.00554 -0.00502 -1.15735 D7 -2.97880 0.00028 0.00000 -0.00607 -0.00617 -2.98497 D8 -0.00562 0.00010 0.00000 -0.01190 -0.01195 -0.01757 D9 -0.00010 0.00002 0.00000 -0.00729 -0.00756 -0.00765 D10 2.97308 -0.00016 0.00000 -0.01313 -0.01333 2.95975 D11 1.53808 0.00147 0.00000 -0.03125 -0.03078 1.50731 D12 -2.72023 0.00007 0.00000 -0.04209 -0.04166 -2.76189 D13 -0.55662 0.00071 0.00000 -0.01011 -0.00944 -0.56606 D14 -1.23589 0.00112 0.00000 -0.04481 -0.04476 -1.28065 D15 0.78898 -0.00028 0.00000 -0.05565 -0.05564 0.73334 D16 2.95260 0.00036 0.00000 -0.02367 -0.02342 2.92917 D17 -2.98500 0.00034 0.00000 -0.00175 -0.00133 -2.98633 D18 -0.96013 -0.00106 0.00000 -0.01259 -0.01222 -0.97235 D19 1.20348 -0.00042 0.00000 0.01940 0.02000 1.22348 D20 -0.93140 -0.00120 0.00000 -0.00847 -0.00761 -0.93901 D21 -3.04427 -0.00064 0.00000 -0.00372 -0.00372 -3.04799 D22 1.01678 -0.00152 0.00000 0.00308 0.00314 1.01992 D23 1.18668 -0.00003 0.00000 -0.00110 -0.00029 1.18639 D24 -0.92619 0.00052 0.00000 0.00365 0.00360 -0.92259 D25 3.13486 -0.00035 0.00000 0.01045 0.01046 -3.13787 D26 -3.04619 -0.00028 0.00000 0.00264 0.00314 -3.04305 D27 1.12413 0.00027 0.00000 0.00739 0.00703 1.13116 D28 -1.09801 -0.00060 0.00000 0.01419 0.01389 -1.08412 D29 2.08540 -0.00015 0.00000 -0.04473 -0.04444 2.04096 D30 -2.16961 0.00034 0.00000 -0.04706 -0.04633 -2.21594 D31 -0.00720 0.00037 0.00000 -0.01786 -0.01789 -0.02509 D32 -0.00257 0.00034 0.00000 -0.01126 -0.01107 -0.01363 D33 2.02561 0.00084 0.00000 -0.01360 -0.01296 2.01265 D34 -2.09517 0.00087 0.00000 0.01561 0.01548 -2.07969 D35 -2.02526 -0.00094 0.00000 -0.02823 -0.02800 -2.05326 D36 0.00292 -0.00045 0.00000 -0.03056 -0.02990 -0.02697 D37 2.16533 -0.00042 0.00000 -0.00136 -0.00146 2.16387 D38 1.59430 -0.00040 0.00000 -0.06123 -0.05923 1.53507 D39 -2.63865 0.00080 0.00000 -0.06021 -0.05842 -2.69708 D40 -0.60289 -0.00050 0.00000 -0.08481 -0.08310 -0.68598 D41 -2.94432 -0.00017 0.00000 0.09016 0.09013 -2.85419 D42 0.56505 -0.00004 0.00000 0.04381 0.04347 0.60851 D43 -1.19368 0.00002 0.00000 0.03866 0.03845 -1.15523 D44 1.23872 -0.00071 0.00000 0.11234 0.11269 1.35141 D45 -1.53510 -0.00058 0.00000 0.06599 0.06603 -1.46907 D46 2.98936 -0.00052 0.00000 0.06084 0.06102 3.05038 D47 -0.78329 0.00015 0.00000 0.13616 0.13699 -0.64630 D48 2.72608 0.00028 0.00000 0.08981 0.09033 2.81641 D49 0.96735 0.00034 0.00000 0.08466 0.08532 1.05267 D50 -0.01039 -0.00001 0.00000 -0.13861 -0.13932 -0.14971 D51 3.13248 0.00017 0.00000 -0.15577 -0.15689 2.97559 D52 0.01499 -0.00015 0.00000 0.15332 0.15373 0.16872 D53 -3.12489 -0.00016 0.00000 0.23112 0.23183 -2.89305 D54 -0.33352 -0.00010 0.00000 0.10938 0.10843 -0.22508 D55 1.95409 0.00018 0.00000 0.07840 0.07751 2.03160 D56 -2.68660 -0.00035 0.00000 0.10837 0.10797 -2.57863 D57 0.00159 0.00018 0.00000 0.07032 0.06960 0.07119 D58 -1.18912 -0.00005 0.00000 0.10013 0.09962 -1.08950 D59 0.45338 -0.00058 0.00000 0.13010 0.13008 0.58346 D60 3.14156 -0.00005 0.00000 0.09205 0.09171 -3.04991 D61 -0.58684 0.00009 0.00000 -0.03085 -0.03051 -0.61735 D62 2.72464 0.00011 0.00000 -0.02677 -0.02652 2.69812 D63 2.93679 0.00013 0.00000 -0.08128 -0.08101 2.85578 D64 -0.03491 0.00015 0.00000 -0.07720 -0.07702 -0.11193 D65 1.14680 -0.00007 0.00000 -0.02495 -0.02553 1.12127 D66 -1.82490 -0.00005 0.00000 -0.02086 -0.02153 -1.84644 D67 1.11704 0.00006 0.00000 0.00984 0.01032 1.12736 D68 -1.10580 -0.00055 0.00000 0.01708 0.01804 -1.08776 D69 3.05887 0.00025 0.00000 0.01625 0.01585 3.07472 D70 -3.11882 0.00021 0.00000 0.02331 0.02355 -3.09527 D71 0.94152 -0.00039 0.00000 0.03055 0.03128 0.97279 D72 -1.17699 0.00041 0.00000 0.02972 0.02908 -1.14791 D73 -0.99351 -0.00002 0.00000 0.02097 0.02158 -0.97194 D74 3.06682 -0.00062 0.00000 0.02820 0.02930 3.09612 D75 0.94832 0.00017 0.00000 0.02738 0.02710 0.97542 D76 -0.00953 -0.00057 0.00000 -0.02060 -0.02092 -0.03046 D77 1.76047 -0.00027 0.00000 0.00294 0.00221 1.76268 D78 -1.85821 -0.00046 0.00000 -0.01753 -0.01818 -1.87639 D79 1.85605 -0.00038 0.00000 0.02047 0.02097 1.87702 D80 -2.65713 -0.00008 0.00000 0.04401 0.04410 -2.61303 D81 0.00737 -0.00027 0.00000 0.02353 0.02372 0.03109 D82 -1.76880 -0.00034 0.00000 -0.02044 -0.02036 -1.78916 D83 0.00120 -0.00004 0.00000 0.00310 0.00277 0.00397 D84 2.66570 -0.00023 0.00000 -0.01738 -0.01762 2.64809 D85 -1.26822 -0.00032 0.00000 -0.07562 -0.07598 -1.34420 D86 2.41238 -0.00041 0.00000 -0.05358 -0.05337 2.35902 D87 -1.96453 0.00007 0.00000 -0.12022 -0.11927 -2.08381 D88 1.17489 0.00007 0.00000 -0.21874 -0.21848 0.95641 D89 -0.01412 0.00031 0.00000 -0.11013 -0.10890 -0.12302 D90 3.12531 0.00031 0.00000 -0.20865 -0.20810 2.91720 D91 2.67736 0.00054 0.00000 -0.13401 -0.13358 2.54379 D92 -0.46640 0.00055 0.00000 -0.23253 -0.23278 -0.69918 Item Value Threshold Converged? Maximum Force 0.013302 0.000450 NO RMS Force 0.001650 0.000300 NO Maximum Displacement 0.289294 0.001800 NO RMS Displacement 0.044837 0.001200 NO Predicted change in Energy=-1.250059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197107 -0.633218 0.345326 2 1 0 -2.127072 -1.188929 0.542121 3 6 0 -0.056483 -1.295622 -0.127971 4 1 0 -0.093552 -2.367642 -0.383801 5 6 0 1.288697 -0.713232 0.150760 6 1 0 1.600331 -1.102867 1.166672 7 1 0 2.044367 -1.095718 -0.585774 8 6 0 1.289140 0.830113 0.204890 9 1 0 1.587431 1.145277 1.251457 10 8 0 -2.278574 0.128137 -2.861553 11 1 0 2.061930 1.276254 -0.479805 12 1 0 -0.083829 2.504071 -0.319486 13 6 0 -1.550045 -1.043186 -2.559543 14 6 0 -0.051119 1.433831 -0.066430 15 6 0 -1.190258 0.775911 0.370246 16 1 0 -2.115466 1.336835 0.569884 17 6 0 -0.165375 -0.648253 -2.166338 18 1 0 0.682655 -1.304167 -2.392030 19 6 0 -0.130707 0.769881 -2.152479 20 1 0 0.750247 1.375717 -2.370033 21 6 0 -1.498912 1.249179 -2.492596 22 8 0 -2.080083 2.322967 -2.436219 23 8 0 -2.149732 -2.103931 -2.649853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101080 0.000000 3 C 1.401361 2.178932 0.000000 4 H 2.181212 2.526242 1.102747 0.000000 5 C 2.494691 3.470869 1.492106 2.221135 0.000000 6 H 2.953107 3.780345 2.111466 2.621614 1.131816 7 H 3.404117 4.322238 2.159425 2.495853 1.122415 8 C 2.888336 3.982556 2.537764 3.533274 1.544293 9 H 3.426043 4.444008 3.250117 4.223786 2.180557 10 O 3.468905 3.652754 3.799638 4.140349 4.744191 11 H 3.866296 4.966809 3.350524 4.234773 2.225658 12 H 3.394694 4.307605 3.804615 4.872148 3.529306 13 C 2.954809 3.158245 2.864785 2.934180 3.938663 14 C 2.399067 3.399821 2.730152 3.814934 2.540110 15 C 1.409366 2.183519 2.413486 3.413690 2.900162 16 H 2.185159 2.525943 3.414124 4.326755 3.995844 17 C 2.715355 3.387674 2.141468 2.477680 2.736328 18 H 3.387742 4.064122 2.381672 2.401346 2.679977 19 C 3.056947 3.883719 2.893172 3.601896 3.085327 20 H 3.898869 4.830839 3.579624 4.320863 3.317836 21 C 3.418817 3.943154 3.761392 4.416271 4.313833 22 O 4.153995 4.605011 4.745225 5.491862 5.221077 23 O 3.470099 3.320608 3.375640 3.071224 4.647609 6 7 8 9 10 6 H 0.000000 7 H 1.807840 0.000000 8 C 2.181347 2.214575 0.000000 9 H 2.249779 2.933644 1.132964 0.000000 10 O 5.726069 5.036349 4.756514 5.735627 0.000000 11 H 2.929876 2.374403 1.124746 1.799880 5.082408 12 H 4.249125 4.190299 2.227589 2.665951 4.113888 13 C 4.879867 4.101014 4.383185 5.399708 1.412077 14 C 3.268435 3.325567 1.494786 2.122484 3.805141 15 C 3.457093 3.857430 2.485497 2.937434 3.471104 16 H 4.485025 4.955509 3.461406 3.769971 3.641746 17 C 3.799125 2.753428 3.150223 4.239152 2.356208 18 H 3.680626 2.271623 3.415695 4.482566 3.322773 19 C 4.185742 3.265879 2.752596 3.831410 2.351160 20 H 4.401625 3.311543 2.686693 3.724133 3.312371 21 C 5.341130 4.657181 3.901959 4.853271 1.414474 22 O 6.185678 5.667684 4.533844 5.332595 2.244456 23 O 5.443433 4.781985 5.346402 6.304281 2.245784 11 12 13 14 15 11 H 0.000000 12 H 2.477402 0.000000 13 C 4.769851 4.444174 0.000000 14 C 2.158862 1.100237 3.820733 0.000000 15 C 3.398478 2.164822 3.467307 1.386067 0.000000 16 H 4.307685 2.506186 3.972092 2.162367 1.100228 17 C 3.392494 3.654404 1.492613 2.959349 3.084297 18 H 3.495366 4.402910 2.254134 3.666534 3.932518 19 C 2.803910 2.523783 2.338254 2.190608 2.736207 20 H 2.302904 2.484675 3.343404 2.439703 3.410931 21 C 4.090435 2.880907 2.293913 2.831339 2.918067 22 O 4.698876 2.915200 3.409859 3.243942 3.325871 23 O 5.820039 5.561677 1.221868 4.857366 4.281948 16 17 18 19 20 16 H 0.000000 17 C 3.902608 0.000000 18 H 4.855648 1.095589 0.000000 19 C 3.416427 1.418625 2.240673 0.000000 20 H 4.105720 2.230765 2.680827 1.091076 0.000000 21 C 3.125157 2.342011 3.359900 1.489091 2.256047 22 O 3.163916 3.545010 4.559691 2.508517 2.985369 23 O 4.712404 2.508078 2.954405 3.547201 4.538296 21 22 23 21 C 0.000000 22 O 1.222276 0.000000 23 O 3.419305 4.432597 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843441 0.692348 1.448662 2 1 0 -0.352721 1.214943 2.284405 3 6 0 -1.246160 1.395416 0.305278 4 1 0 -1.009953 2.466455 0.190685 5 6 0 -2.368466 0.858722 -0.518595 6 1 0 -3.321907 1.255127 -0.055109 7 1 0 -2.323342 1.269738 -1.562073 8 6 0 -2.440402 -0.683878 -0.525724 9 1 0 -3.421985 -0.992422 -0.051483 10 8 0 2.241521 -0.094030 0.071012 11 1 0 -2.462107 -1.100593 -1.570201 12 1 0 -1.163754 -2.402231 0.090382 13 6 0 1.552304 1.100592 -0.232006 14 6 0 -1.351153 -1.332438 0.266294 15 6 0 -0.895317 -0.715789 1.420911 16 1 0 -0.432741 -1.309005 2.223794 17 6 0 0.322560 0.752184 -1.002872 18 1 0 -0.066917 1.437767 -1.763527 19 6 0 0.259991 -0.663954 -1.058889 20 1 0 -0.183449 -1.238257 -1.873740 21 6 0 1.421490 -1.188878 -0.288975 22 8 0 1.748391 -2.282263 0.148752 23 8 0 2.043892 2.140359 0.180531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2528548 0.8526103 0.6475362 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5889758746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 -0.010275 0.001875 0.017620 Ang= -2.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.474372614086E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005339627 0.007791495 -0.001437018 2 1 0.000604598 0.000967451 -0.000742167 3 6 -0.005653897 0.008127558 -0.001320277 4 1 -0.000218920 -0.000121625 0.003962861 5 6 -0.001153795 0.010295480 0.003625403 6 1 0.000546705 0.001712135 -0.003312015 7 1 -0.001318105 0.003005558 0.000330132 8 6 -0.001084968 -0.007056313 0.002191823 9 1 -0.000952379 -0.001406860 -0.003693993 10 8 -0.003392187 -0.000567990 0.004813360 11 1 -0.002284333 -0.004913300 -0.000008777 12 1 0.000820650 0.001650908 0.003002320 13 6 0.001373842 0.004169064 0.000481408 14 6 0.010269608 -0.004446363 -0.006343640 15 6 -0.004759674 -0.016766079 0.000338480 16 1 -0.000922105 -0.001220362 -0.000143636 17 6 -0.000269076 0.009972128 -0.000097009 18 1 -0.001189164 0.001097542 0.000155806 19 6 -0.000816977 -0.008732784 -0.000379206 20 1 0.000280335 0.001385928 0.001859960 21 6 -0.000495423 -0.005593172 0.004339031 22 8 0.003169275 -0.004374862 -0.005657360 23 8 0.002106363 0.005024462 -0.001965486 ------------------------------------------------------------------- Cartesian Forces: Max 0.016766079 RMS 0.004380943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015919309 RMS 0.002636746 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05179 0.00024 0.00619 0.00795 0.01390 Eigenvalues --- 0.01520 0.01758 0.01954 0.02198 0.02812 Eigenvalues --- 0.03132 0.03407 0.03418 0.03772 0.03815 Eigenvalues --- 0.04181 0.04573 0.05063 0.05146 0.05827 Eigenvalues --- 0.06254 0.06524 0.07123 0.07482 0.07718 Eigenvalues --- 0.08442 0.08942 0.09263 0.09648 0.10382 Eigenvalues --- 0.10808 0.11349 0.13068 0.14524 0.15707 Eigenvalues --- 0.15905 0.18664 0.21154 0.24903 0.25050 Eigenvalues --- 0.26205 0.27759 0.29857 0.30594 0.31319 Eigenvalues --- 0.31436 0.31522 0.31989 0.32673 0.32695 Eigenvalues --- 0.32899 0.33008 0.34050 0.34059 0.34237 Eigenvalues --- 0.35626 0.38690 0.42176 0.43858 0.51981 Eigenvalues --- 0.57179 0.96212 1.012441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R6 D80 D84 D91 1 0.48374 0.47631 -0.18541 0.18323 0.16589 D56 D86 D2 D77 D59 1 -0.16301 -0.14400 -0.14295 -0.13954 -0.13753 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00296 -0.00098 -0.00135 -0.05179 2 R2 0.05819 -0.09626 0.00051 0.00024 3 R3 -0.03741 0.06311 -0.00139 0.00619 4 R4 0.00725 -0.00689 -0.00588 0.00795 5 R5 0.02733 -0.03115 -0.00289 0.01390 6 R6 -0.29202 0.47631 0.00044 0.01520 7 R7 -0.00423 0.00597 0.00034 0.01758 8 R8 -0.00159 0.00273 -0.00040 0.01954 9 R9 0.00465 0.01380 -0.00049 0.02198 10 R10 -0.00389 0.00144 0.00120 0.02812 11 R11 0.00019 0.00181 0.00052 0.03132 12 R12 0.01533 -0.02318 0.00043 0.03407 13 R13 -0.00069 -0.01583 0.00024 0.03418 14 R14 -0.00118 -0.01575 -0.00090 0.03772 15 R15 0.29516 0.00161 0.00009 0.03815 16 R16 0.00780 -0.00841 0.00120 0.04181 17 R17 0.00561 -0.02495 0.00022 0.04573 18 R18 0.00025 -0.01182 -0.00048 0.05063 19 R19 0.05903 -0.11843 -0.00102 0.05146 20 R20 -0.27671 0.48374 0.00153 0.05827 21 R21 -0.00276 -0.00317 0.00029 0.06254 22 R22 0.01235 -0.01054 -0.00033 0.06524 23 R23 0.05894 -0.11292 -0.00002 0.07123 24 R24 0.00525 -0.00734 0.00000 0.07482 25 R25 0.00571 -0.02323 0.00112 0.07718 26 R26 0.00017 -0.01064 -0.00039 0.08442 27 A1 -0.00635 0.00335 -0.00055 0.08942 28 A2 0.02917 -0.03281 -0.00098 0.09263 29 A3 -0.01997 0.02679 -0.00094 0.09648 30 A4 -0.01566 0.01411 0.00027 0.10382 31 A5 -0.04774 0.01863 -0.00058 0.10808 32 A6 0.07809 -0.06859 0.00063 0.11349 33 A7 0.00277 0.01344 -0.00103 0.13068 34 A8 0.02930 -0.02475 -0.00081 0.14524 35 A9 0.06227 -0.03477 0.00044 0.15707 36 A10 0.00932 -0.02445 -0.00127 0.15905 37 A11 -0.00461 0.00700 0.00046 0.18664 38 A12 -0.01386 0.01708 0.00447 0.21154 39 A13 0.00427 -0.01301 -0.00078 0.24903 40 A14 0.00077 -0.00085 0.00195 0.25050 41 A15 0.00556 0.01033 -0.00344 0.26205 42 A16 0.00249 -0.00699 -0.00150 0.27759 43 A17 0.02002 -0.00534 0.00109 0.29857 44 A18 -0.02575 0.02196 -0.00004 0.30594 45 A19 0.00045 -0.00689 -0.00125 0.31319 46 A20 0.01205 -0.00656 0.00120 0.31436 47 A21 -0.00745 0.00139 -0.00294 0.31522 48 A22 0.00850 -0.01440 -0.00264 0.31989 49 A23 -0.07582 0.05508 0.00127 0.32673 50 A24 0.00657 -0.00944 -0.00035 0.32695 51 A25 -0.00221 0.00471 -0.00114 0.32899 52 A26 -0.00425 0.00434 0.00058 0.33008 53 A27 0.00257 0.01441 -0.00021 0.34050 54 A28 -0.04923 0.02245 -0.00189 0.34059 55 A29 0.08285 -0.05016 -0.00427 0.34237 56 A30 -0.01246 0.00857 0.00074 0.35626 57 A31 0.03471 -0.03280 -0.00953 0.38690 58 A32 0.06537 -0.05674 0.00001 0.42176 59 A33 -0.02216 0.02998 -0.01301 0.43858 60 A34 0.02984 -0.02892 -0.02509 0.51981 61 A35 -0.00409 -0.00179 -0.00765 0.57179 62 A36 0.07691 -0.04282 -0.00043 0.96212 63 A37 0.10785 -0.11348 -0.00887 1.01244 64 A38 -0.00139 -0.00885 0.000001000.00000 65 A39 -0.03389 0.02647 0.000001000.00000 66 A40 -0.00987 0.01466 0.000001000.00000 67 A41 -0.05588 0.04989 0.000001000.00000 68 A42 0.00990 -0.01343 0.000001000.00000 69 A43 0.10305 -0.09555 0.000001000.00000 70 A44 0.07392 -0.06756 0.000001000.00000 71 A45 -0.06473 0.04558 0.000001000.00000 72 A46 -0.00883 0.01458 0.000001000.00000 73 A47 -0.02268 0.03125 0.000001000.00000 74 A48 -0.07471 0.07871 0.000001000.00000 75 A49 0.00621 -0.01051 0.000001000.00000 76 A50 -0.00052 0.00278 0.000001000.00000 77 A51 -0.00421 0.00323 0.000001000.00000 78 D1 -0.00785 0.00283 0.000001000.00000 79 D2 0.17940 -0.14295 0.000001000.00000 80 D3 0.07201 -0.06606 0.000001000.00000 81 D4 -0.03016 0.02418 0.000001000.00000 82 D5 0.15709 -0.12160 0.000001000.00000 83 D6 0.04970 -0.04471 0.000001000.00000 84 D7 -0.03599 0.01650 0.000001000.00000 85 D8 -0.01332 0.01178 0.000001000.00000 86 D9 -0.01719 -0.00128 0.000001000.00000 87 D10 0.00547 -0.00600 0.000001000.00000 88 D11 -0.11645 0.10968 0.000001000.00000 89 D12 -0.10856 0.08428 0.000001000.00000 90 D13 -0.11556 0.11696 0.000001000.00000 91 D14 0.06719 -0.03078 0.000001000.00000 92 D15 0.07508 -0.05618 0.000001000.00000 93 D16 0.06808 -0.02351 0.000001000.00000 94 D17 0.00060 0.01328 0.000001000.00000 95 D18 0.00849 -0.01212 0.000001000.00000 96 D19 0.00149 0.02056 0.000001000.00000 97 D20 -0.03265 0.02720 0.000001000.00000 98 D21 -0.03230 0.03230 0.000001000.00000 99 D22 -0.01173 0.02218 0.000001000.00000 100 D23 -0.02934 0.02485 0.000001000.00000 101 D24 -0.02899 0.02995 0.000001000.00000 102 D25 -0.00842 0.01984 0.000001000.00000 103 D26 -0.01341 0.02985 0.000001000.00000 104 D27 -0.01307 0.03495 0.000001000.00000 105 D28 0.00751 0.02483 0.000001000.00000 106 D29 -0.04697 0.00663 0.000001000.00000 107 D30 -0.03366 -0.00902 0.000001000.00000 108 D31 -0.04808 0.00618 0.000001000.00000 109 D32 -0.05077 0.02736 0.000001000.00000 110 D33 -0.03745 0.01171 0.000001000.00000 111 D34 -0.05188 0.02692 0.000001000.00000 112 D35 -0.05956 0.03781 0.000001000.00000 113 D36 -0.04625 0.02216 0.000001000.00000 114 D37 -0.06068 0.03737 0.000001000.00000 115 D38 -0.04076 -0.02276 0.000001000.00000 116 D39 -0.02692 -0.03813 0.000001000.00000 117 D40 -0.01618 -0.04885 0.000001000.00000 118 D41 -0.01067 0.02643 0.000001000.00000 119 D42 0.18846 -0.12648 0.000001000.00000 120 D43 0.07350 -0.03552 0.000001000.00000 121 D44 -0.00661 0.02651 0.000001000.00000 122 D45 0.19252 -0.12640 0.000001000.00000 123 D46 0.07757 -0.03544 0.000001000.00000 124 D47 -0.00994 0.03748 0.000001000.00000 125 D48 0.18919 -0.11543 0.000001000.00000 126 D49 0.07424 -0.02447 0.000001000.00000 127 D50 0.01193 -0.02461 0.000001000.00000 128 D51 0.01783 -0.04484 0.000001000.00000 129 D52 -0.01321 0.02637 0.000001000.00000 130 D53 -0.02824 0.07269 0.000001000.00000 131 D54 0.14686 -0.05034 0.000001000.00000 132 D55 0.02080 -0.00894 0.000001000.00000 133 D56 0.18690 -0.16301 0.000001000.00000 134 D57 -0.00627 0.01344 0.000001000.00000 135 D58 0.01332 0.01654 0.000001000.00000 136 D59 0.17942 -0.13753 0.000001000.00000 137 D60 -0.01375 0.03892 0.000001000.00000 138 D61 -0.16186 0.12748 0.000001000.00000 139 D62 -0.18800 0.13501 0.000001000.00000 140 D63 0.04123 -0.03161 0.000001000.00000 141 D64 0.01509 -0.02408 0.000001000.00000 142 D65 -0.03768 0.04056 0.000001000.00000 143 D66 -0.06383 0.04809 0.000001000.00000 144 D67 -0.01176 0.02286 0.000001000.00000 145 D68 0.01386 0.01571 0.000001000.00000 146 D69 0.01227 0.00672 0.000001000.00000 147 D70 0.00622 0.02654 0.000001000.00000 148 D71 0.03184 0.01940 0.000001000.00000 149 D72 0.03025 0.01040 0.000001000.00000 150 D73 0.01117 0.01943 0.000001000.00000 151 D74 0.03679 0.01228 0.000001000.00000 152 D75 0.03519 0.00329 0.000001000.00000 153 D76 -0.00076 -0.02569 0.000001000.00000 154 D77 0.11067 -0.13954 0.000001000.00000 155 D78 -0.08478 0.05013 0.000001000.00000 156 D79 0.08127 -0.07155 0.000001000.00000 157 D80 0.19270 -0.18541 0.000001000.00000 158 D81 -0.00275 0.00427 0.000001000.00000 159 D82 -0.11578 0.10741 0.000001000.00000 160 D83 -0.00435 -0.00644 0.000001000.00000 161 D84 -0.19980 0.18323 0.000001000.00000 162 D85 -0.14593 0.06673 0.000001000.00000 163 D86 0.07364 -0.14400 0.000001000.00000 164 D87 -0.02706 0.01704 0.000001000.00000 165 D88 -0.00753 -0.04205 0.000001000.00000 166 D89 0.01068 -0.02030 0.000001000.00000 167 D90 0.03020 -0.07939 0.000001000.00000 168 D91 -0.19053 0.16589 0.000001000.00000 169 D92 -0.17100 0.10680 0.000001000.00000 RFO step: Lambda0=3.529021912D-05 Lambda=-5.71672849D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02982330 RMS(Int)= 0.00128475 Iteration 2 RMS(Cart)= 0.00159485 RMS(Int)= 0.00028805 Iteration 3 RMS(Cart)= 0.00000493 RMS(Int)= 0.00028802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08074 -0.00113 0.00000 -0.00131 -0.00131 2.07943 R2 2.64819 -0.00841 0.00000 -0.01645 -0.01642 2.63177 R3 2.66332 -0.01509 0.00000 -0.02313 -0.02310 2.64022 R4 2.08389 -0.00079 0.00000 -0.00094 -0.00094 2.08295 R5 2.81967 -0.00126 0.00000 -0.00387 -0.00376 2.81592 R6 4.04679 -0.00093 0.00000 0.03312 0.03290 4.07969 R7 2.13882 -0.00341 0.00000 -0.00998 -0.00998 2.12884 R8 2.12106 -0.00213 0.00000 -0.00148 -0.00148 2.11958 R9 2.91829 -0.01592 0.00000 -0.03767 -0.03736 2.88093 R10 2.14099 -0.00405 0.00000 -0.01198 -0.01198 2.12901 R11 2.12546 -0.00337 0.00000 -0.00583 -0.00577 2.11969 R12 2.82474 -0.00548 0.00000 -0.01006 -0.01025 2.81448 R13 2.66844 -0.00541 0.00000 -0.00665 -0.00662 2.66182 R14 2.67297 -0.00471 0.00000 -0.00909 -0.00908 2.66389 R15 4.35186 -0.00106 0.00000 -0.08055 -0.08040 4.27146 R16 2.07915 0.00089 0.00000 0.00345 0.00345 2.08259 R17 2.82063 -0.00256 0.00000 -0.00659 -0.00659 2.81404 R18 2.30899 -0.00525 0.00000 -0.00329 -0.00329 2.30571 R19 2.61929 0.00595 0.00000 0.01346 0.01345 2.63274 R20 4.13965 -0.00257 0.00000 -0.03651 -0.03640 4.10325 R21 2.07913 0.00013 0.00000 0.00061 0.00061 2.07974 R22 2.07036 -0.00161 0.00000 -0.00458 -0.00458 2.06578 R23 2.68081 -0.01413 0.00000 -0.02051 -0.02087 2.65994 R24 2.06183 -0.00009 0.00000 0.00256 0.00246 2.06429 R25 2.81397 -0.00224 0.00000 -0.00184 -0.00187 2.81211 R26 2.30977 -0.00561 0.00000 -0.00382 -0.00382 2.30595 A1 2.10511 0.00023 0.00000 0.00213 0.00212 2.10723 A2 2.10082 -0.00043 0.00000 -0.00080 -0.00082 2.10000 A3 2.06533 0.00023 0.00000 -0.00187 -0.00185 2.06348 A4 2.10657 -0.00146 0.00000 -0.01018 -0.01027 2.09630 A5 2.07854 0.00114 0.00000 0.01345 0.01326 2.09180 A6 1.70843 0.00072 0.00000 -0.01193 -0.01164 1.69679 A7 2.04101 -0.00002 0.00000 -0.00855 -0.00830 2.03271 A8 1.64220 0.00101 0.00000 0.04591 0.04594 1.68814 A9 1.67665 -0.00082 0.00000 -0.01955 -0.01967 1.65698 A10 1.85619 0.00039 0.00000 0.01405 0.01404 1.87023 A11 1.92983 0.00084 0.00000 -0.00447 -0.00467 1.92516 A12 1.97891 0.00098 0.00000 0.00334 0.00334 1.98225 A13 1.86118 0.00035 0.00000 -0.00254 -0.00247 1.85871 A14 1.88862 -0.00081 0.00000 0.00845 0.00815 1.89678 A15 1.94268 -0.00172 0.00000 -0.01724 -0.01714 1.92554 A16 1.88647 -0.00054 0.00000 0.00901 0.00883 1.89530 A17 1.95549 -0.00058 0.00000 -0.02361 -0.02317 1.93232 A18 1.97906 -0.00069 0.00000 0.00128 0.00122 1.98028 A19 1.84533 0.00025 0.00000 0.00900 0.00905 1.85437 A20 1.86647 0.00082 0.00000 0.00562 0.00571 1.87218 A21 1.92341 0.00084 0.00000 0.00101 0.00042 1.92383 A22 1.89363 -0.00561 0.00000 -0.00797 -0.00965 1.88398 A23 1.69658 0.00049 0.00000 0.02375 0.02349 1.72007 A24 1.89176 0.00299 0.00000 0.01113 0.01001 1.90177 A25 2.03879 -0.00299 0.00000 -0.01039 -0.00987 2.02892 A26 2.35248 0.00000 0.00000 -0.00053 0.00000 2.35248 A27 2.05023 -0.00034 0.00000 -0.01200 -0.01234 2.03789 A28 2.08059 -0.00042 0.00000 0.00573 0.00563 2.08622 A29 1.65390 0.00129 0.00000 0.00173 0.00150 1.65540 A30 2.10569 0.00057 0.00000 -0.00551 -0.00579 2.09991 A31 1.64559 0.00039 0.00000 0.03746 0.03769 1.68328 A32 1.69742 -0.00106 0.00000 -0.00302 -0.00289 1.69453 A33 2.06350 -0.00089 0.00000 -0.00083 -0.00085 2.06265 A34 2.10466 -0.00095 0.00000 -0.00473 -0.00474 2.09992 A35 2.10166 0.00190 0.00000 0.00655 0.00655 2.10821 A36 1.79050 -0.00063 0.00000 -0.02281 -0.02237 1.76813 A37 1.54653 0.00064 0.00000 -0.00099 -0.00101 1.54553 A38 1.86675 0.00018 0.00000 0.00316 0.00301 1.86976 A39 2.10063 0.00029 0.00000 0.00174 0.00183 2.10246 A40 1.86476 0.00031 0.00000 0.00281 0.00233 1.86708 A41 2.19146 -0.00075 0.00000 0.00555 0.00562 2.19708 A42 1.88933 -0.00082 0.00000 -0.00503 -0.00490 1.88443 A43 1.56304 -0.00006 0.00000 -0.00603 -0.00607 1.55697 A44 1.72473 0.00130 0.00000 0.00474 0.00494 1.72967 A45 2.18078 0.00009 0.00000 0.01013 0.01002 2.19081 A46 1.87243 -0.00084 0.00000 -0.00327 -0.00373 1.86869 A47 2.11484 0.00063 0.00000 -0.00348 -0.00300 2.11185 A48 1.84652 -0.00111 0.00000 -0.00571 -0.00621 1.84031 A49 1.88697 0.00340 0.00000 0.01561 0.01384 1.90081 A50 2.03332 -0.00304 0.00000 -0.00587 -0.00595 2.02737 A51 2.35904 -0.00024 0.00000 -0.00430 -0.00438 2.35467 D1 0.08199 -0.00126 0.00000 -0.04107 -0.04100 0.04099 D2 -2.69236 -0.00021 0.00000 -0.02305 -0.02320 -2.71556 D3 1.81955 0.00003 0.00000 0.00355 0.00367 1.82322 D4 -2.89491 -0.00146 0.00000 -0.03730 -0.03716 -2.93207 D5 0.61392 -0.00041 0.00000 -0.01928 -0.01936 0.59456 D6 -1.15735 -0.00017 0.00000 0.00732 0.00751 -1.14984 D7 -2.98497 -0.00045 0.00000 0.00152 0.00154 -2.98343 D8 -0.01757 0.00016 0.00000 0.00852 0.00853 -0.00904 D9 -0.00765 -0.00019 0.00000 -0.00195 -0.00199 -0.00964 D10 2.95975 0.00043 0.00000 0.00505 0.00500 2.96474 D11 1.50731 -0.00065 0.00000 0.04198 0.04217 1.54948 D12 -2.76189 0.00041 0.00000 0.04453 0.04467 -2.71722 D13 -0.56606 -0.00046 0.00000 0.02048 0.02071 -0.54535 D14 -1.28065 0.00068 0.00000 0.05990 0.05996 -1.22068 D15 0.73334 0.00174 0.00000 0.06245 0.06247 0.79581 D16 2.92917 0.00087 0.00000 0.03839 0.03851 2.96768 D17 -2.98633 -0.00003 0.00000 0.01958 0.01968 -2.96665 D18 -0.97235 0.00103 0.00000 0.02213 0.02218 -0.95016 D19 1.22348 0.00016 0.00000 -0.00193 -0.00178 1.22170 D20 -0.93901 0.00138 0.00000 0.00893 0.00931 -0.92970 D21 -3.04799 0.00099 0.00000 0.00977 0.00984 -3.03814 D22 1.01992 0.00152 0.00000 0.00359 0.00362 1.02354 D23 1.18639 0.00022 0.00000 0.00600 0.00636 1.19274 D24 -0.92259 -0.00017 0.00000 0.00684 0.00689 -0.91569 D25 -3.13787 0.00036 0.00000 0.00066 0.00067 -3.13720 D26 -3.04305 0.00024 0.00000 0.00189 0.00208 -3.04097 D27 1.13116 -0.00015 0.00000 0.00273 0.00262 1.13378 D28 -1.08412 0.00038 0.00000 -0.00345 -0.00360 -1.08773 D29 2.04096 -0.00028 0.00000 0.00478 0.00489 2.04586 D30 -2.21594 -0.00064 0.00000 0.00796 0.00813 -2.20781 D31 -0.02509 -0.00052 0.00000 -0.00902 -0.00898 -0.03407 D32 -0.01363 -0.00081 0.00000 -0.02028 -0.02022 -0.03386 D33 2.01265 -0.00116 0.00000 -0.01709 -0.01699 1.99566 D34 -2.07969 -0.00105 0.00000 -0.03407 -0.03410 -2.11379 D35 -2.05326 0.00023 0.00000 -0.01253 -0.01241 -2.06567 D36 -0.02697 -0.00013 0.00000 -0.00935 -0.00917 -0.03615 D37 2.16387 -0.00001 0.00000 -0.02633 -0.02628 2.13759 D38 1.53507 0.00050 0.00000 0.02659 0.02714 1.56221 D39 -2.69708 -0.00031 0.00000 0.03036 0.03083 -2.66625 D40 -0.68598 0.00120 0.00000 0.04228 0.04268 -0.64331 D41 -2.85419 -0.00136 0.00000 -0.05355 -0.05350 -2.90769 D42 0.60851 -0.00083 0.00000 -0.01323 -0.01330 0.59522 D43 -1.15523 -0.00028 0.00000 -0.01185 -0.01192 -1.16715 D44 1.35141 -0.00082 0.00000 -0.06919 -0.06905 1.28237 D45 -1.46907 -0.00030 0.00000 -0.02887 -0.02884 -1.49791 D46 3.05038 0.00026 0.00000 -0.02749 -0.02747 3.02291 D47 -0.64630 -0.00198 0.00000 -0.08335 -0.08308 -0.72938 D48 2.81641 -0.00146 0.00000 -0.04303 -0.04288 2.77353 D49 1.05267 -0.00090 0.00000 -0.04165 -0.04150 1.01116 D50 -0.14971 0.00157 0.00000 0.08975 0.08943 -0.06028 D51 2.97559 0.00182 0.00000 0.10053 0.10009 3.07568 D52 0.16872 -0.00161 0.00000 -0.10155 -0.10138 0.06734 D53 -2.89305 -0.00284 0.00000 -0.15765 -0.15742 -3.05048 D54 -0.22508 -0.00101 0.00000 -0.05108 -0.05124 -0.27632 D55 2.03160 -0.00051 0.00000 -0.04632 -0.04664 1.98496 D56 -2.57863 -0.00004 0.00000 -0.06096 -0.06099 -2.63962 D57 0.07119 -0.00055 0.00000 -0.04128 -0.04151 0.02968 D58 -1.08950 -0.00080 0.00000 -0.05978 -0.06002 -1.14952 D59 0.58346 -0.00033 0.00000 -0.07441 -0.07437 0.50909 D60 -3.04991 -0.00084 0.00000 -0.05474 -0.05489 -3.10480 D61 -0.61735 0.00029 0.00000 0.01898 0.01906 -0.59829 D62 2.69812 -0.00002 0.00000 0.01316 0.01321 2.71133 D63 2.85578 0.00101 0.00000 0.06174 0.06184 2.91762 D64 -0.11193 0.00070 0.00000 0.05592 0.05598 -0.05594 D65 1.12127 0.00108 0.00000 0.02050 0.02037 1.14164 D66 -1.84644 0.00077 0.00000 0.01468 0.01452 -1.83192 D67 1.12736 0.00002 0.00000 -0.00123 -0.00111 1.12626 D68 -1.08776 0.00014 0.00000 -0.00852 -0.00832 -1.09608 D69 3.07472 -0.00060 0.00000 -0.00433 -0.00461 3.07011 D70 -3.09527 -0.00011 0.00000 -0.00811 -0.00795 -3.10321 D71 0.97279 0.00001 0.00000 -0.01540 -0.01516 0.95763 D72 -1.14791 -0.00073 0.00000 -0.01121 -0.01145 -1.15936 D73 -0.97194 0.00037 0.00000 -0.00691 -0.00666 -0.97860 D74 3.09612 0.00050 0.00000 -0.01420 -0.01388 3.08225 D75 0.97542 -0.00024 0.00000 -0.01001 -0.01016 0.96525 D76 -0.03046 0.00113 0.00000 0.00522 0.00519 -0.02526 D77 1.76268 0.00044 0.00000 -0.00168 -0.00179 1.76089 D78 -1.87639 0.00036 0.00000 0.00335 0.00323 -1.87316 D79 1.87702 0.00063 0.00000 -0.01799 -0.01779 1.85924 D80 -2.61303 -0.00006 0.00000 -0.02489 -0.02477 -2.63780 D81 0.03109 -0.00015 0.00000 -0.01986 -0.01974 0.01134 D82 -1.78916 0.00048 0.00000 0.00156 0.00160 -1.78756 D83 0.00397 -0.00020 0.00000 -0.00534 -0.00539 -0.00141 D84 2.64809 -0.00029 0.00000 -0.00031 -0.00036 2.64773 D85 -1.34420 0.00038 0.00000 0.03343 0.03338 -1.31082 D86 2.35902 0.00088 0.00000 0.02691 0.02715 2.38616 D87 -2.08381 0.00126 0.00000 0.07834 0.07869 -2.00512 D88 0.95641 0.00269 0.00000 0.14983 0.14992 1.10634 D89 -0.12302 0.00065 0.00000 0.07380 0.07421 -0.04880 D90 2.91720 0.00208 0.00000 0.14529 0.14545 3.06266 D91 2.54379 0.00040 0.00000 0.08328 0.08346 2.62725 D92 -0.69918 0.00183 0.00000 0.15477 0.15470 -0.54448 Item Value Threshold Converged? Maximum Force 0.015919 0.000450 NO RMS Force 0.002637 0.000300 NO Maximum Displacement 0.205611 0.001800 NO RMS Displacement 0.029824 0.001200 NO Predicted change in Energy=-3.524686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203463 -0.640641 0.340160 2 1 0 -2.134457 -1.197353 0.525031 3 6 0 -0.060351 -1.295439 -0.111589 4 1 0 -0.090355 -2.376327 -0.325443 5 6 0 1.283561 -0.707283 0.149990 6 1 0 1.629870 -1.100256 1.147347 7 1 0 2.022895 -1.072432 -0.610345 8 6 0 1.283209 0.816452 0.199045 9 1 0 1.595159 1.142692 1.231292 10 8 0 -2.308181 0.131949 -2.767369 11 1 0 2.047017 1.236305 -0.507011 12 1 0 -0.076993 2.500841 -0.273835 13 6 0 -1.544723 -1.028383 -2.533184 14 6 0 -0.052403 1.418074 -0.069998 15 6 0 -1.202029 0.756412 0.356064 16 1 0 -2.133754 1.310785 0.545201 17 6 0 -0.158771 -0.629146 -2.162716 18 1 0 0.685881 -1.285701 -2.387449 19 6 0 -0.127675 0.777960 -2.143480 20 1 0 0.748720 1.396352 -2.350384 21 6 0 -1.496793 1.249822 -2.485987 22 8 0 -2.042886 2.339467 -2.545024 23 8 0 -2.126992 -2.092739 -2.662872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100389 0.000000 3 C 1.392674 2.171824 0.000000 4 H 2.166713 2.508314 1.102249 0.000000 5 C 2.495174 3.473279 1.490118 2.213457 0.000000 6 H 2.981706 3.816655 2.116569 2.599354 1.126534 7 H 3.391061 4.311411 2.153696 2.499428 1.121632 8 C 2.885579 3.980215 2.522247 3.515054 1.524524 9 H 3.436084 4.459220 3.238599 4.200937 2.165343 10 O 3.387335 3.554874 3.760763 4.144057 4.702755 11 H 3.847888 4.946971 3.317693 4.201480 2.189074 12 H 3.393351 4.306737 3.799782 4.877460 3.510383 13 C 2.919402 3.119137 2.852857 2.967534 3.911741 14 C 2.394050 3.395507 2.713843 3.803179 2.519987 15 C 1.397144 2.171444 2.394205 3.393276 2.891889 16 H 2.171530 2.508219 3.394521 4.304451 3.988336 17 C 2.712176 3.383811 2.158877 2.536315 2.726726 18 H 3.380174 4.055201 2.395099 2.458430 2.670279 19 C 3.055850 3.879432 2.903807 3.640904 3.075311 20 H 3.898639 4.827838 3.593402 4.363203 3.311073 21 C 3.412770 3.932113 3.765566 4.449155 4.302209 22 O 4.232016 4.684306 4.802560 5.565755 5.254620 23 O 3.461170 3.311269 3.378718 3.113180 4.632878 6 7 8 9 10 6 H 0.000000 7 H 1.801312 0.000000 8 C 2.166384 2.184062 0.000000 9 H 2.244786 2.912277 1.126623 0.000000 10 O 5.687845 4.986132 4.708103 5.678640 0.000000 11 H 2.893169 2.311174 1.121693 1.798509 5.029570 12 H 4.230962 4.158251 2.216062 2.627940 4.099703 13 C 4.861020 4.053042 4.343464 5.361315 1.408574 14 C 3.264040 3.286557 1.489359 2.117463 3.744124 15 C 3.477498 3.831286 2.490916 2.956263 3.371849 16 H 4.510051 4.928766 3.469844 3.795229 3.520398 17 C 3.791793 2.714042 3.122014 4.211290 2.358991 18 H 3.663372 2.234098 3.386118 4.451872 3.334438 19 C 4.176865 3.224811 2.734867 3.806609 2.358215 20 H 4.386753 3.278133 2.668623 3.689066 3.334252 21 C 5.338540 4.615096 3.889167 4.836301 1.409669 22 O 6.241348 5.649302 4.573007 5.378494 2.234492 23 O 5.442133 4.740829 5.318217 6.283863 2.234499 11 12 13 14 15 11 H 0.000000 12 H 2.482910 0.000000 13 C 4.704761 4.440080 0.000000 14 C 2.152111 1.102061 3.778816 0.000000 15 C 3.395805 2.169219 3.413310 1.393186 0.000000 16 H 4.311791 2.513427 3.910897 2.173017 1.100552 17 C 3.329679 3.656690 1.489127 2.929486 3.058171 18 H 3.427718 4.403095 2.250121 3.636762 3.906571 19 C 2.759963 2.542924 2.328684 2.171345 2.720740 20 H 2.260358 2.492741 3.342548 2.417112 3.397029 21 C 4.058956 2.911099 2.279198 2.819854 2.899586 22 O 4.700826 3.008168 3.404514 3.307074 3.410193 23 O 5.757831 5.568750 1.220128 4.832466 4.252904 16 17 18 19 20 16 H 0.000000 17 C 3.872557 0.000000 18 H 4.826232 1.093163 0.000000 19 C 3.396654 1.407582 2.231612 0.000000 20 H 4.086611 2.227420 2.683045 1.092375 0.000000 21 C 3.097989 2.329234 3.347037 1.488103 2.254371 22 O 3.258210 3.536766 4.540136 2.503512 2.953034 23 O 4.677153 2.503229 2.939289 3.536659 4.532231 21 22 23 21 C 0.000000 22 O 1.220257 0.000000 23 O 3.406047 4.434570 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851047 0.711670 1.436714 2 1 0 -0.363573 1.265135 2.253355 3 6 0 -1.288987 1.372101 0.291471 4 1 0 -1.115176 2.454501 0.176786 5 6 0 -2.384430 0.784663 -0.530339 6 1 0 -3.356830 1.170832 -0.112735 7 1 0 -2.321170 1.156968 -1.586486 8 6 0 -2.414056 -0.739394 -0.506989 9 1 0 -3.386107 -1.072747 -0.045176 10 8 0 2.194113 -0.039781 0.157511 11 1 0 -2.404105 -1.152426 -1.549821 12 1 0 -1.141790 -2.422881 0.169872 13 6 0 1.502207 1.120272 -0.242019 14 6 0 -1.313666 -1.341626 0.295911 15 6 0 -0.857889 -0.685457 1.437259 16 1 0 -0.368397 -1.243077 2.250075 17 6 0 0.297138 0.721015 -1.020415 18 1 0 -0.107856 1.380909 -1.792119 19 6 0 0.267911 -0.686132 -1.039634 20 1 0 -0.166260 -1.301217 -1.831119 21 6 0 1.444642 -1.158124 -0.260544 22 8 0 1.860417 -2.248375 0.096543 23 8 0 1.985510 2.184415 0.108307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582421 0.8576089 0.6513689 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5563467272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.008496 -0.001224 -0.012678 Ang= 1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509844426740E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451289 -0.000006146 0.000162266 2 1 -0.000211723 -0.000072850 -0.000204709 3 6 0.000084740 -0.000405450 -0.001555286 4 1 0.000115527 -0.000293235 0.001100747 5 6 0.000231910 0.000719745 0.000931597 6 1 0.000431074 -0.000218783 -0.000172862 7 1 -0.000026688 0.000371745 -0.000351409 8 6 0.000195909 -0.000327288 0.000880640 9 1 0.000160817 0.000420769 0.000024246 10 8 -0.000897842 0.000141413 0.002107297 11 1 -0.000057389 -0.001090614 -0.000682340 12 1 0.000030693 0.000222311 0.001364216 13 6 0.000008335 0.000222578 0.000383079 14 6 -0.000390519 -0.000695341 -0.001976799 15 6 0.000054235 0.000572243 -0.000187999 16 1 -0.000057506 0.000073505 -0.000196652 17 6 0.000798721 -0.000152428 -0.000189485 18 1 -0.000070610 -0.000299522 0.000134489 19 6 0.000441043 0.000240166 -0.000123037 20 1 -0.000136513 0.000992819 0.000852130 21 6 -0.000378968 -0.000502772 0.000823289 22 8 0.000234307 0.000831537 -0.001968531 23 8 -0.000108265 -0.000744402 -0.001154888 ------------------------------------------------------------------- Cartesian Forces: Max 0.002107297 RMS 0.000677875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000986202 RMS 0.000288993 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 24 25 26 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05250 -0.00044 0.00604 0.00761 0.01361 Eigenvalues --- 0.01513 0.01756 0.01948 0.02190 0.02807 Eigenvalues --- 0.03144 0.03371 0.03427 0.03768 0.03811 Eigenvalues --- 0.04144 0.04569 0.05035 0.05153 0.05769 Eigenvalues --- 0.06253 0.06571 0.07145 0.07472 0.07682 Eigenvalues --- 0.08435 0.09008 0.09278 0.09669 0.10389 Eigenvalues --- 0.10879 0.11425 0.13086 0.14525 0.15707 Eigenvalues --- 0.15912 0.18679 0.21176 0.24994 0.25078 Eigenvalues --- 0.26202 0.27769 0.29785 0.30630 0.31319 Eigenvalues --- 0.31437 0.31521 0.31969 0.32674 0.32696 Eigenvalues --- 0.32881 0.33017 0.34052 0.34079 0.34332 Eigenvalues --- 0.35716 0.38810 0.42230 0.44011 0.52249 Eigenvalues --- 0.57207 0.96212 1.012941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R6 D80 D84 D91 1 0.48588 0.47537 -0.18587 0.18441 0.16257 D56 D86 D2 D77 D59 1 -0.16183 -0.14559 -0.14112 -0.14030 -0.13704 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00260 -0.00095 -0.00065 -0.05250 2 R2 0.05725 -0.09549 0.00081 -0.00044 3 R3 -0.03442 0.06486 -0.00094 0.00604 4 R4 0.00693 -0.00683 -0.00260 0.00761 5 R5 0.02576 -0.03021 0.00085 0.01361 6 R6 -0.27837 0.47537 0.00011 0.01513 7 R7 -0.00286 0.00651 0.00008 0.01756 8 R8 -0.00138 0.00277 -0.00003 0.01948 9 R9 0.00832 0.01551 -0.00012 0.02190 10 R10 -0.00224 0.00202 0.00015 0.02807 11 R11 0.00031 0.00220 0.00008 0.03144 12 R12 0.01627 -0.02223 -0.00020 0.03371 13 R13 0.00033 -0.01555 0.00015 0.03427 14 R14 0.00009 -0.01539 0.00001 0.03768 15 R15 0.31486 0.00861 -0.00011 0.03811 16 R16 0.00696 -0.00843 0.00036 0.04144 17 R17 0.00548 -0.02418 -0.00001 0.04569 18 R18 0.00070 -0.01170 -0.00003 0.05035 19 R19 0.05498 -0.11889 -0.00029 0.05153 20 R20 -0.25446 0.48588 0.00035 0.05769 21 R21 -0.00262 -0.00314 0.00009 0.06253 22 R22 0.01209 -0.01037 -0.00005 0.06571 23 R23 0.05929 -0.11268 0.00007 0.07145 24 R24 0.00412 -0.00766 0.00002 0.07472 25 R25 0.00529 -0.02303 -0.00005 0.07682 26 R26 0.00068 -0.01052 0.00003 0.08435 27 A1 -0.00674 0.00388 0.00020 0.09008 28 A2 0.02766 -0.03200 -0.00030 0.09278 29 A3 -0.01853 0.02563 -0.00035 0.09669 30 A4 -0.01607 0.01631 -0.00006 0.10389 31 A5 -0.04659 0.01743 -0.00045 0.10879 32 A6 0.07824 -0.06782 0.00000 0.11425 33 A7 0.00224 0.01503 -0.00013 0.13086 34 A8 0.01963 -0.02873 0.00007 0.14525 35 A9 0.06298 -0.03288 0.00005 0.15707 36 A10 0.00696 -0.02466 -0.00008 0.15912 37 A11 -0.00335 0.00829 -0.00018 0.18679 38 A12 -0.01395 0.01654 0.00009 0.21176 39 A13 0.00419 -0.01274 0.00003 0.24994 40 A14 0.00013 -0.00256 0.00004 0.25078 41 A15 0.00720 0.01183 -0.00028 0.26202 42 A16 0.00159 -0.00803 -0.00014 0.27769 43 A17 0.02130 -0.00315 0.00001 0.29785 44 A18 -0.02457 0.02044 0.00001 0.30630 45 A19 -0.00088 -0.00740 -0.00002 0.31319 46 A20 0.01030 -0.00630 -0.00007 0.31437 47 A21 -0.00648 0.00227 0.00016 0.31521 48 A22 0.00900 -0.01371 -0.00025 0.31969 49 A23 -0.07978 0.05491 -0.00029 0.32674 50 A24 0.00470 -0.00864 0.00001 0.32696 51 A25 -0.00098 0.00461 0.00031 0.32881 52 A26 -0.00369 0.00390 -0.00015 0.33017 53 A27 0.00092 0.01749 -0.00012 0.34052 54 A28 -0.04911 0.02241 0.00019 0.34079 55 A29 0.08306 -0.04946 0.00059 0.34332 56 A30 -0.01475 0.01166 -0.00081 0.35716 57 A31 0.02573 -0.03533 -0.00018 0.38810 58 A32 0.06405 -0.05623 0.00015 0.42230 59 A33 -0.02062 0.02876 -0.00024 0.44011 60 A34 0.02869 -0.02812 0.00083 0.52249 61 A35 -0.00538 -0.00133 0.00037 0.57207 62 A36 0.07800 -0.04242 -0.00004 0.96212 63 A37 0.10479 -0.11294 0.00114 1.01294 64 A38 -0.00266 -0.00933 0.000001000.00000 65 A39 -0.03072 0.02432 0.000001000.00000 66 A40 -0.00944 0.01466 0.000001000.00000 67 A41 -0.05376 0.04833 0.000001000.00000 68 A42 0.01013 -0.01366 0.000001000.00000 69 A43 0.10010 -0.09481 0.000001000.00000 70 A44 0.07143 -0.06805 0.000001000.00000 71 A45 -0.06262 0.04439 0.000001000.00000 72 A46 -0.00841 0.01505 0.000001000.00000 73 A47 -0.02130 0.03067 0.000001000.00000 74 A48 -0.06712 0.07702 0.000001000.00000 75 A49 0.00421 -0.00964 0.000001000.00000 76 A50 -0.00040 0.00385 0.000001000.00000 77 A51 -0.00358 0.00443 0.000001000.00000 78 D1 -0.00159 0.00648 0.000001000.00000 79 D2 0.17677 -0.14112 0.000001000.00000 80 D3 0.06609 -0.06545 0.000001000.00000 81 D4 -0.02029 0.02627 0.000001000.00000 82 D5 0.15807 -0.12133 0.000001000.00000 83 D6 0.04740 -0.04565 0.000001000.00000 84 D7 -0.03266 0.01475 0.000001000.00000 85 D8 -0.01531 0.01009 0.000001000.00000 86 D9 -0.01747 -0.00139 0.000001000.00000 87 D10 -0.00011 -0.00605 0.000001000.00000 88 D11 -0.11808 0.10679 0.000001000.00000 89 D12 -0.11096 0.08224 0.000001000.00000 90 D13 -0.11449 0.11675 0.000001000.00000 91 D14 0.05742 -0.03585 0.000001000.00000 92 D15 0.06453 -0.06040 0.000001000.00000 93 D16 0.06100 -0.02589 0.000001000.00000 94 D17 0.00202 0.01113 0.000001000.00000 95 D18 0.00913 -0.01342 0.000001000.00000 96 D19 0.00560 0.02108 0.000001000.00000 97 D20 -0.03353 0.02773 0.000001000.00000 98 D21 -0.03189 0.03124 0.000001000.00000 99 D22 -0.01263 0.02319 0.000001000.00000 100 D23 -0.02883 0.02352 0.000001000.00000 101 D24 -0.02719 0.02702 0.000001000.00000 102 D25 -0.00793 0.01898 0.000001000.00000 103 D26 -0.01224 0.02844 0.000001000.00000 104 D27 -0.01061 0.03195 0.000001000.00000 105 D28 0.00866 0.02390 0.000001000.00000 106 D29 -0.05303 0.00634 0.000001000.00000 107 D30 -0.04119 -0.00909 0.000001000.00000 108 D31 -0.05165 0.00693 0.000001000.00000 109 D32 -0.05309 0.02874 0.000001000.00000 110 D33 -0.04126 0.01331 0.000001000.00000 111 D34 -0.05172 0.02934 0.000001000.00000 112 D35 -0.06226 0.03894 0.000001000.00000 113 D36 -0.05042 0.02351 0.000001000.00000 114 D37 -0.06088 0.03954 0.000001000.00000 115 D38 -0.05006 -0.02324 0.000001000.00000 116 D39 -0.03743 -0.03877 0.000001000.00000 117 D40 -0.02904 -0.04913 0.000001000.00000 118 D41 0.00438 0.02760 0.000001000.00000 119 D42 0.19174 -0.12597 0.000001000.00000 120 D43 0.07741 -0.03545 0.000001000.00000 121 D44 0.01035 0.02947 0.000001000.00000 122 D45 0.19771 -0.12410 0.000001000.00000 123 D46 0.08337 -0.03357 0.000001000.00000 124 D47 0.00904 0.04055 0.000001000.00000 125 D48 0.19641 -0.11302 0.000001000.00000 126 D49 0.08207 -0.02250 0.000001000.00000 127 D50 0.00047 -0.02807 0.000001000.00000 128 D51 0.00508 -0.04768 0.000001000.00000 129 D52 -0.00036 0.03076 0.000001000.00000 130 D53 -0.00828 0.07834 0.000001000.00000 131 D54 0.15738 -0.05056 0.000001000.00000 132 D55 0.02529 -0.00808 0.000001000.00000 133 D56 0.18937 -0.16183 0.000001000.00000 134 D57 -0.00058 0.01461 0.000001000.00000 135 D58 0.01944 0.01671 0.000001000.00000 136 D59 0.18353 -0.13704 0.000001000.00000 137 D60 -0.00643 0.03939 0.000001000.00000 138 D61 -0.16303 0.12676 0.000001000.00000 139 D62 -0.18386 0.13411 0.000001000.00000 140 D63 0.02817 -0.03365 0.000001000.00000 141 D64 0.00733 -0.02631 0.000001000.00000 142 D65 -0.03856 0.04034 0.000001000.00000 143 D66 -0.05940 0.04768 0.000001000.00000 144 D67 -0.01129 0.02268 0.000001000.00000 145 D68 0.01400 0.01573 0.000001000.00000 146 D69 0.01191 0.00708 0.000001000.00000 147 D70 0.00793 0.02651 0.000001000.00000 148 D71 0.03321 0.01956 0.000001000.00000 149 D72 0.03112 0.01090 0.000001000.00000 150 D73 0.01173 0.01908 0.000001000.00000 151 D74 0.03701 0.01213 0.000001000.00000 152 D75 0.03492 0.00348 0.000001000.00000 153 D76 -0.00167 -0.02566 0.000001000.00000 154 D77 0.10823 -0.14030 0.000001000.00000 155 D78 -0.08291 0.05039 0.000001000.00000 156 D79 0.08119 -0.07123 0.000001000.00000 157 D80 0.19109 -0.18587 0.000001000.00000 158 D81 -0.00005 0.00482 0.000001000.00000 159 D82 -0.11295 0.10836 0.000001000.00000 160 D83 -0.00305 -0.00628 0.000001000.00000 161 D84 -0.19419 0.18441 0.000001000.00000 162 D85 -0.15195 0.06640 0.000001000.00000 163 D86 0.06278 -0.14559 0.000001000.00000 164 D87 -0.03620 0.01472 0.000001000.00000 165 D88 -0.02606 -0.04567 0.000001000.00000 166 D89 0.00063 -0.02264 0.000001000.00000 167 D90 0.01077 -0.08303 0.000001000.00000 168 D91 -0.19437 0.16257 0.000001000.00000 169 D92 -0.18423 0.10218 0.000001000.00000 RFO step: Lambda0=7.974630169D-06 Lambda=-1.52401669D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07494058 RMS(Int)= 0.00642418 Iteration 2 RMS(Cart)= 0.00739190 RMS(Int)= 0.00175043 Iteration 3 RMS(Cart)= 0.00003232 RMS(Int)= 0.00175020 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00175020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07943 0.00018 0.00000 0.00226 0.00226 2.08169 R2 2.63177 0.00064 0.00000 0.01142 0.01232 2.64409 R3 2.64022 0.00046 0.00000 0.01229 0.01325 2.65347 R4 2.08295 0.00007 0.00000 0.00076 0.00076 2.08371 R5 2.81592 0.00068 0.00000 0.00509 0.00542 2.82133 R6 4.07969 -0.00030 0.00000 -0.00317 -0.00457 4.07511 R7 2.12884 0.00006 0.00000 0.00341 0.00341 2.13225 R8 2.11958 0.00010 0.00000 0.00321 0.00321 2.12279 R9 2.88093 -0.00046 0.00000 0.00720 0.00810 2.88903 R10 2.12901 0.00019 0.00000 0.00284 0.00284 2.13185 R11 2.11969 -0.00005 0.00000 0.00579 0.00719 2.12688 R12 2.81448 0.00049 0.00000 0.01083 0.00817 2.82265 R13 2.66182 0.00044 0.00000 0.00584 0.00603 2.66785 R14 2.66389 0.00022 0.00000 0.00111 0.00129 2.66517 R15 4.27146 -0.00010 0.00000 -0.23124 -0.22881 4.04265 R16 2.08259 -0.00003 0.00000 -0.00065 -0.00065 2.08194 R17 2.81404 0.00053 0.00000 0.00330 0.00323 2.81727 R18 2.30571 0.00082 0.00000 0.00425 0.00425 2.30996 R19 2.63274 -0.00014 0.00000 -0.00806 -0.00804 2.62470 R20 4.10325 -0.00050 0.00000 -0.02749 -0.02729 4.07596 R21 2.07974 0.00005 0.00000 0.00018 0.00018 2.07992 R22 2.06578 0.00010 0.00000 0.00113 0.00113 2.06691 R23 2.65994 0.00046 0.00000 0.01475 0.01266 2.67261 R24 2.06429 0.00017 0.00000 0.00225 0.00034 2.06463 R25 2.81211 0.00053 0.00000 0.00667 0.00660 2.81871 R26 2.30595 0.00073 0.00000 0.00369 0.00369 2.30964 A1 2.10723 0.00005 0.00000 0.00070 0.00103 2.10826 A2 2.10000 0.00010 0.00000 0.00184 0.00226 2.10226 A3 2.06348 -0.00014 0.00000 -0.00208 -0.00285 2.06063 A4 2.09630 -0.00002 0.00000 0.00188 0.00168 2.09799 A5 2.09180 -0.00002 0.00000 -0.01155 -0.01218 2.07961 A6 1.69679 -0.00026 0.00000 -0.00778 -0.00571 1.69108 A7 2.03271 -0.00001 0.00000 -0.00006 0.00080 2.03351 A8 1.68814 0.00036 0.00000 0.02196 0.02202 1.71017 A9 1.65698 0.00003 0.00000 0.01235 0.00903 1.66601 A10 1.87023 0.00018 0.00000 0.00115 0.00329 1.87352 A11 1.92516 0.00001 0.00000 -0.00015 0.00020 1.92536 A12 1.98225 0.00001 0.00000 -0.00064 -0.00481 1.97743 A13 1.85871 -0.00002 0.00000 -0.00057 -0.00119 1.85753 A14 1.89678 -0.00002 0.00000 0.00784 0.00795 1.90472 A15 1.92554 -0.00014 0.00000 -0.00716 -0.00482 1.92071 A16 1.89530 0.00000 0.00000 0.01444 0.01363 1.90893 A17 1.93232 -0.00024 0.00000 -0.02421 -0.01802 1.91430 A18 1.98028 0.00016 0.00000 0.00506 0.00138 1.98165 A19 1.85437 0.00010 0.00000 0.00453 0.00414 1.85852 A20 1.87218 0.00004 0.00000 0.01344 0.01605 1.88823 A21 1.92383 -0.00004 0.00000 -0.01138 -0.01580 1.90803 A22 1.88398 0.00016 0.00000 0.00887 0.00623 1.89021 A23 1.72007 0.00008 0.00000 0.09622 0.09076 1.81083 A24 1.90177 -0.00007 0.00000 -0.00100 -0.00314 1.89863 A25 2.02892 0.00003 0.00000 0.00243 0.00328 2.03220 A26 2.35248 0.00005 0.00000 -0.00124 -0.00040 2.35208 A27 2.03789 -0.00003 0.00000 -0.01565 -0.01581 2.02209 A28 2.08622 0.00011 0.00000 0.02159 0.02167 2.10789 A29 1.65540 0.00006 0.00000 -0.01774 -0.02140 1.63401 A30 2.09991 -0.00017 0.00000 -0.01388 -0.01366 2.08625 A31 1.68328 0.00034 0.00000 0.04752 0.04938 1.73266 A32 1.69453 -0.00013 0.00000 -0.00781 -0.00642 1.68811 A33 2.06265 0.00003 0.00000 0.00395 0.00233 2.06498 A34 2.09992 0.00009 0.00000 0.00286 0.00365 2.10357 A35 2.10821 -0.00011 0.00000 -0.00816 -0.00733 2.10089 A36 1.76813 -0.00002 0.00000 -0.05199 -0.05006 1.71806 A37 1.54553 -0.00002 0.00000 0.00294 0.00284 1.54837 A38 1.86976 0.00005 0.00000 0.02162 0.01933 1.88910 A39 2.10246 0.00001 0.00000 0.00415 0.00418 2.10664 A40 1.86708 -0.00002 0.00000 0.00079 0.00074 1.86782 A41 2.19708 0.00000 0.00000 0.00709 0.00699 2.20407 A42 1.88443 0.00001 0.00000 -0.01681 -0.01733 1.86710 A43 1.55697 -0.00001 0.00000 -0.02415 -0.02450 1.53247 A44 1.72967 0.00014 0.00000 0.04655 0.04793 1.77760 A45 2.19081 -0.00004 0.00000 0.01770 0.01522 2.20603 A46 1.86869 0.00003 0.00000 -0.00002 -0.00065 1.86805 A47 2.11185 -0.00005 0.00000 -0.01883 -0.01552 2.09633 A48 1.84031 -0.00007 0.00000 -0.03746 -0.04677 1.79354 A49 1.90081 -0.00004 0.00000 0.00004 -0.00224 1.89857 A50 2.02737 0.00007 0.00000 0.00483 0.00552 2.03290 A51 2.35467 -0.00002 0.00000 -0.00378 -0.00308 2.35159 D1 0.04099 -0.00028 0.00000 -0.02526 -0.02539 0.01559 D2 -2.71556 -0.00014 0.00000 0.00355 0.00200 -2.71357 D3 1.82322 -0.00002 0.00000 -0.00361 -0.00241 1.82081 D4 -2.93207 -0.00032 0.00000 -0.02851 -0.02854 -2.96061 D5 0.59456 -0.00018 0.00000 0.00030 -0.00115 0.59341 D6 -1.14984 -0.00006 0.00000 -0.00687 -0.00556 -1.15539 D7 -2.98343 -0.00004 0.00000 0.03886 0.03848 -2.94495 D8 -0.00904 0.00004 0.00000 0.02903 0.02897 0.01993 D9 -0.00964 0.00000 0.00000 0.04198 0.04149 0.03185 D10 2.96474 0.00007 0.00000 0.03216 0.03198 2.99672 D11 1.54948 0.00027 0.00000 -0.09815 -0.09754 1.45194 D12 -2.71722 0.00034 0.00000 -0.09826 -0.09700 -2.81422 D13 -0.54535 0.00017 0.00000 -0.10833 -0.10677 -0.65213 D14 -1.22068 0.00041 0.00000 -0.07089 -0.07147 -1.29215 D15 0.79581 0.00048 0.00000 -0.07101 -0.07093 0.72487 D16 2.96768 0.00031 0.00000 -0.08108 -0.08070 2.88697 D17 -2.96665 -0.00002 0.00000 -0.10215 -0.10131 -3.06797 D18 -0.95016 0.00006 0.00000 -0.10226 -0.10078 -1.05094 D19 1.22170 -0.00012 0.00000 -0.11233 -0.11055 1.11115 D20 -0.92970 0.00006 0.00000 -0.05764 -0.05718 -0.98688 D21 -3.03814 0.00006 0.00000 -0.05786 -0.05816 -3.09631 D22 1.02354 0.00005 0.00000 -0.07088 -0.07092 0.95262 D23 1.19274 0.00007 0.00000 -0.05252 -0.05178 1.14096 D24 -0.91569 0.00006 0.00000 -0.05274 -0.05276 -0.96846 D25 -3.13720 0.00006 0.00000 -0.06577 -0.06552 3.08047 D26 -3.04097 0.00012 0.00000 -0.04690 -0.04547 -3.08644 D27 1.13378 0.00011 0.00000 -0.04713 -0.04646 1.08732 D28 -1.08773 0.00011 0.00000 -0.06015 -0.05921 -1.14694 D29 2.04586 0.00014 0.00000 0.19236 0.19289 2.23874 D30 -2.20781 0.00011 0.00000 0.19272 0.19561 -2.01220 D31 -0.03407 -0.00001 0.00000 0.16240 0.16207 0.12800 D32 -0.03386 -0.00008 0.00000 0.18593 0.18632 0.15246 D33 1.99566 -0.00010 0.00000 0.18628 0.18903 2.18470 D34 -2.11379 -0.00023 0.00000 0.15596 0.15550 -1.95829 D35 -2.06567 0.00004 0.00000 0.18607 0.18586 -1.87981 D36 -0.03615 0.00002 0.00000 0.18643 0.18858 0.15243 D37 2.13759 -0.00011 0.00000 0.15611 0.15504 2.29263 D38 1.56221 0.00034 0.00000 0.12905 0.13122 1.69343 D39 -2.66625 0.00027 0.00000 0.13612 0.14029 -2.52597 D40 -0.64331 0.00034 0.00000 0.14873 0.15345 -0.48986 D41 -2.90769 -0.00037 0.00000 -0.15404 -0.15412 -3.06181 D42 0.59522 -0.00005 0.00000 -0.12762 -0.12866 0.46655 D43 -1.16715 0.00004 0.00000 -0.11222 -0.11217 -1.27932 D44 1.28237 -0.00049 0.00000 -0.18428 -0.18334 1.09903 D45 -1.49791 -0.00017 0.00000 -0.15786 -0.15788 -1.65579 D46 3.02291 -0.00008 0.00000 -0.14246 -0.14139 2.88152 D47 -0.72938 -0.00060 0.00000 -0.19121 -0.18878 -0.91816 D48 2.77353 -0.00028 0.00000 -0.16478 -0.16333 2.61021 D49 1.01116 -0.00019 0.00000 -0.14939 -0.14683 0.86433 D50 -0.06028 0.00060 0.00000 0.11097 0.11089 0.05060 D51 3.07568 0.00074 0.00000 0.13815 0.13811 -3.06940 D52 0.06734 -0.00072 0.00000 -0.11832 -0.11841 -0.05107 D53 -3.05048 -0.00099 0.00000 -0.15665 -0.15708 3.07563 D54 -0.27632 -0.00028 0.00000 -0.21356 -0.21596 -0.49227 D55 1.98496 -0.00020 0.00000 -0.05802 -0.05887 1.92609 D56 -2.63962 -0.00024 0.00000 -0.08509 -0.08491 -2.72454 D57 0.02968 -0.00025 0.00000 -0.06072 -0.06015 -0.03047 D58 -1.14952 -0.00038 0.00000 -0.09238 -0.09322 -1.24273 D59 0.50909 -0.00041 0.00000 -0.11946 -0.11927 0.38982 D60 -3.10480 -0.00043 0.00000 -0.09509 -0.09450 3.08389 D61 -0.59829 0.00014 0.00000 0.02047 0.02238 -0.57591 D62 2.71133 0.00005 0.00000 0.02924 0.03078 2.74212 D63 2.91762 0.00044 0.00000 0.04785 0.04883 2.96645 D64 -0.05594 0.00035 0.00000 0.05662 0.05724 0.00129 D65 1.14164 0.00016 0.00000 -0.00014 -0.00204 1.13960 D66 -1.83192 0.00007 0.00000 0.00863 0.00636 -1.82556 D67 1.12626 -0.00012 0.00000 -0.05888 -0.05791 1.06835 D68 -1.09608 -0.00007 0.00000 -0.06447 -0.06136 -1.15744 D69 3.07011 -0.00003 0.00000 -0.04480 -0.04446 3.02565 D70 -3.10321 -0.00009 0.00000 -0.07050 -0.07056 3.10941 D71 0.95763 -0.00005 0.00000 -0.07609 -0.07401 0.88362 D72 -1.15936 0.00000 0.00000 -0.05642 -0.05711 -1.21647 D73 -0.97860 -0.00022 0.00000 -0.07615 -0.07500 -1.05360 D74 3.08225 -0.00018 0.00000 -0.08174 -0.07845 3.00380 D75 0.96525 -0.00013 0.00000 -0.06207 -0.06155 0.90370 D76 -0.02526 -0.00001 0.00000 0.08298 0.08264 0.05738 D77 1.76089 -0.00004 0.00000 0.04621 0.04348 1.80436 D78 -1.87316 -0.00018 0.00000 0.03736 0.03607 -1.83709 D79 1.85924 -0.00001 0.00000 0.03377 0.03447 1.89371 D80 -2.63780 -0.00004 0.00000 -0.00299 -0.00469 -2.64249 D81 0.01134 -0.00019 0.00000 -0.01185 -0.01210 -0.00076 D82 -1.78756 -0.00002 0.00000 0.05867 0.05990 -1.72767 D83 -0.00141 -0.00005 0.00000 0.02191 0.02073 0.01932 D84 2.64773 -0.00020 0.00000 0.01305 0.01332 2.66105 D85 -1.31082 0.00024 0.00000 0.14867 0.14782 -1.16300 D86 2.38616 0.00039 0.00000 0.15190 0.15076 2.53693 D87 -2.00512 0.00050 0.00000 0.08047 0.08031 -1.92481 D88 1.10634 0.00084 0.00000 0.12924 0.12922 1.23556 D89 -0.04880 0.00057 0.00000 0.08063 0.08059 0.03178 D90 3.06266 0.00091 0.00000 0.12940 0.12949 -3.09104 D91 2.62725 0.00043 0.00000 0.08437 0.08385 2.71110 D92 -0.54448 0.00077 0.00000 0.13314 0.13275 -0.41173 Item Value Threshold Converged? Maximum Force 0.000986 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.328332 0.001800 NO RMS Displacement 0.074747 0.001200 NO Predicted change in Energy=-1.534865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228395 -0.633056 0.315332 2 1 0 -2.177955 -1.172193 0.460762 3 6 0 -0.083350 -1.305211 -0.126052 4 1 0 -0.124545 -2.384540 -0.347846 5 6 0 1.260861 -0.742367 0.198457 6 1 0 1.525952 -1.084068 1.240626 7 1 0 2.040133 -1.174646 -0.485462 8 6 0 1.305836 0.784853 0.145247 9 1 0 1.745207 1.180019 1.106220 10 8 0 -2.331056 0.084328 -2.666359 11 1 0 1.995270 1.115219 -0.680757 12 1 0 -0.037862 2.509676 -0.170545 13 6 0 -1.492571 -1.042809 -2.526391 14 6 0 -0.034632 1.414777 -0.048225 15 6 0 -1.190437 0.769434 0.372226 16 1 0 -2.104766 1.345416 0.581197 17 6 0 -0.124369 -0.580336 -2.156613 18 1 0 0.751220 -1.200264 -2.369557 19 6 0 -0.160606 0.833042 -2.121375 20 1 0 0.675641 1.508084 -2.318055 21 6 0 -1.551518 1.243244 -2.470605 22 8 0 -2.118194 2.314398 -2.629667 23 8 0 -2.003375 -2.131591 -2.745116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101582 0.000000 3 C 1.399192 2.179315 0.000000 4 H 2.173933 2.517961 1.102651 0.000000 5 C 2.494395 3.475488 1.492985 2.216874 0.000000 6 H 2.940409 3.786144 2.122868 2.634124 1.128339 7 H 3.408499 4.322918 2.157639 2.483670 1.123332 8 C 2.908904 4.008289 2.524244 3.512005 1.528807 9 H 3.571422 4.619602 3.322422 4.279762 2.180411 10 O 3.258986 3.373599 3.665537 4.042216 4.668240 11 H 3.800089 4.893989 3.238340 4.105212 2.182430 12 H 3.395617 4.305196 3.815418 4.898194 3.521169 13 C 2.883241 3.067503 2.795780 2.901344 3.885415 14 C 2.398096 3.397840 2.721538 3.812174 2.528324 15 C 1.404157 2.180125 2.403763 3.406197 2.885238 16 H 2.180153 2.521551 3.407661 4.324000 3.979042 17 C 2.707797 3.379077 2.156456 2.554758 2.737055 18 H 3.383671 4.073275 2.396004 2.501358 2.657838 19 C 3.037624 3.841627 2.925647 3.674172 3.143899 20 H 3.891601 4.800908 3.646310 4.435600 3.426345 21 C 3.374368 3.849633 3.761259 4.438826 4.356147 22 O 4.260546 4.659468 4.848737 5.591186 5.362845 23 O 3.494645 3.350907 3.350955 3.056287 4.609751 6 7 8 9 10 6 H 0.000000 7 H 1.803321 0.000000 8 C 2.177422 2.185548 0.000000 9 H 2.278645 2.857425 1.128128 0.000000 10 O 5.613038 5.044663 4.650038 5.661168 0.000000 11 H 2.957843 2.298616 1.125498 1.805552 4.870570 12 H 4.165563 4.241635 2.209132 2.564655 4.167750 13 C 4.827380 4.082006 4.278911 5.349770 1.411767 14 C 3.215709 3.346780 1.493684 2.134405 3.728040 15 C 3.401229 3.866737 2.506618 3.053741 3.317135 16 H 4.418071 4.966756 3.483747 3.889126 3.491156 17 C 3.810319 2.798395 3.034433 4.152137 2.360316 18 H 3.694202 2.282930 3.251542 4.328370 3.352417 19 C 4.221710 3.398570 2.700065 3.764292 2.359753 20 H 4.484026 3.523815 2.643495 3.602396 3.344940 21 C 5.353544 4.763081 3.900933 4.864779 1.410350 22 O 6.309400 5.836328 4.665151 5.492680 2.240506 23 O 5.425827 4.729878 5.273587 6.312798 2.241400 11 12 13 14 15 11 H 0.000000 12 H 2.517628 0.000000 13 C 4.497609 4.504036 0.000000 14 C 2.147169 1.101715 3.782410 0.000000 15 C 3.372991 2.156727 3.431834 1.388932 0.000000 16 H 4.296024 2.488516 3.966800 2.164818 1.100647 17 C 3.089649 3.674252 1.490837 2.904106 3.058334 18 H 3.124287 4.384286 2.254771 3.583935 3.894498 19 C 2.608219 2.575249 2.336019 2.156904 2.698637 20 H 2.139277 2.474686 3.354341 2.380193 3.356406 21 C 3.974878 3.030722 2.287493 2.863265 2.904576 22 O 4.707108 3.226948 3.416563 3.437206 3.501286 23 O 5.549101 5.659772 1.222378 4.870924 4.335278 16 17 18 19 20 16 H 0.000000 17 C 3.889229 0.000000 18 H 4.831573 1.093760 0.000000 19 C 3.368410 1.414282 2.242177 0.000000 20 H 4.020297 2.242226 2.709892 1.092554 0.000000 21 C 3.103227 2.336834 3.359099 1.491597 2.248032 22 O 3.353916 3.546633 4.544672 2.506975 2.924510 23 O 4.812922 2.506670 2.931930 3.545969 4.539465 21 22 23 21 C 0.000000 22 O 1.222208 0.000000 23 O 3.415998 4.448969 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831867 0.646000 1.456075 2 1 0 -0.313729 1.171675 2.273804 3 6 0 -1.289725 1.343462 0.332842 4 1 0 -1.122325 2.430046 0.248267 5 6 0 -2.420385 0.779461 -0.462468 6 1 0 -3.377750 1.083596 0.051441 7 1 0 -2.447493 1.243490 -1.485120 8 6 0 -2.376590 -0.744246 -0.579305 9 1 0 -3.374243 -1.171969 -0.272037 10 8 0 2.132587 0.033161 0.248836 11 1 0 -2.220861 -1.037634 -1.654673 12 1 0 -1.200863 -2.466530 0.149853 13 6 0 1.440029 1.160835 -0.242898 14 6 0 -1.318408 -1.377050 0.263844 15 6 0 -0.867693 -0.757292 1.422243 16 1 0 -0.394984 -1.348026 2.221620 17 6 0 0.257462 0.695610 -1.022446 18 1 0 -0.187272 1.330098 -1.794423 19 6 0 0.287767 -0.718333 -1.016206 20 1 0 -0.113214 -1.378775 -1.788673 21 6 0 1.490166 -1.126089 -0.233368 22 8 0 2.012958 -2.194936 0.046002 23 8 0 1.920479 2.253011 0.022670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2522900 0.8573102 0.6494743 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2876058376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.006082 -0.000440 -0.012845 Ang= -1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.507784903309E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004449972 0.004328382 -0.000888773 2 1 0.001053410 0.000773310 -0.000033529 3 6 -0.003227879 0.005301849 0.002045065 4 1 -0.000210295 0.000627111 0.000342223 5 6 -0.001006279 0.002933511 0.000309225 6 1 -0.000396042 0.000672127 -0.001415204 7 1 -0.001009827 0.000916616 0.000300762 8 6 -0.000041049 -0.002657885 -0.000210180 9 1 -0.001446454 -0.001272254 -0.001602419 10 8 0.000551826 -0.000621070 -0.001441913 11 1 0.000165225 -0.000572538 0.002142997 12 1 0.000357132 0.000705138 -0.000924504 13 6 0.000184667 0.001552898 -0.001329485 14 6 0.005314614 -0.000105621 0.000285957 15 6 -0.003190368 -0.010735650 0.000075158 16 1 -0.000389140 -0.000876472 0.000244801 17 6 -0.002297564 0.003676640 0.000910611 18 1 -0.000540141 0.000992066 -0.000347518 19 6 -0.001740339 -0.004225996 -0.000765958 20 1 0.000284956 -0.000263463 -0.001281708 21 6 0.000293847 -0.001268793 0.000790388 22 8 0.001567133 -0.004480025 0.001037970 23 8 0.001272596 0.004600118 0.001756036 ------------------------------------------------------------------- Cartesian Forces: Max 0.010735650 RMS 0.002335022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009072825 RMS 0.001481679 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 15 26 27 28 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 --- -0.05386 0.00052 0.00288 0.00667 0.01298 Eigenvalues --- 0.01502 0.01757 0.01927 0.02194 0.02779 Eigenvalues --- 0.03138 0.03339 0.03451 0.03750 0.03872 Eigenvalues --- 0.04057 0.04515 0.04979 0.05157 0.05690 Eigenvalues --- 0.06264 0.06680 0.07133 0.07507 0.07632 Eigenvalues --- 0.08436 0.09122 0.09242 0.09691 0.10360 Eigenvalues --- 0.10799 0.11502 0.13117 0.14531 0.15698 Eigenvalues --- 0.15911 0.18468 0.21349 0.24993 0.25079 Eigenvalues --- 0.26271 0.27823 0.29531 0.30649 0.31315 Eigenvalues --- 0.31436 0.31458 0.31808 0.32665 0.32701 Eigenvalues --- 0.32804 0.33015 0.34056 0.34088 0.34356 Eigenvalues --- 0.35915 0.38907 0.42260 0.44363 0.52959 Eigenvalues --- 0.57274 0.96212 1.014621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R6 D80 D84 D91 1 0.48786 0.47969 -0.18794 0.18116 0.15914 D56 D77 D86 D2 D59 1 -0.15813 -0.14193 -0.14182 -0.14126 -0.13788 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00196 0.00011 0.00019 -0.05386 2 R2 0.05003 -0.09348 0.00061 0.00052 3 R3 -0.03285 0.06946 0.00088 0.00288 4 R4 0.00561 -0.00619 0.00070 0.00667 5 R5 0.01841 -0.02604 0.00036 0.01298 6 R6 -0.22784 0.47969 0.00021 0.01502 7 R7 -0.00220 0.00671 0.00001 0.01757 8 R8 -0.00131 0.00346 -0.00032 0.01927 9 R9 0.00719 0.01511 -0.00014 0.02194 10 R10 -0.00139 0.00253 0.00017 0.02779 11 R11 -0.00216 0.00302 0.00017 0.03138 12 R12 0.01589 -0.02206 0.00029 0.03339 13 R13 -0.00061 -0.01413 -0.00015 0.03451 14 R14 -0.00029 -0.01430 -0.00034 0.03750 15 R15 0.36956 0.02563 -0.00073 0.03872 16 R16 0.00562 -0.00889 0.00062 0.04057 17 R17 0.00307 -0.02233 0.00011 0.04515 18 R18 0.00093 -0.01080 0.00014 0.04979 19 R19 0.04921 -0.12164 -0.00010 0.05157 20 R20 -0.19953 0.48786 0.00043 0.05690 21 R21 -0.00194 -0.00287 -0.00004 0.06264 22 R22 0.00969 -0.01054 0.00020 0.06680 23 R23 0.05302 -0.11413 -0.00040 0.07133 24 R24 0.00283 -0.00934 -0.00015 0.07507 25 R25 0.00356 -0.02121 -0.00053 0.07632 26 R26 0.00093 -0.00983 0.00001 0.08436 27 A1 -0.00646 0.00472 0.00013 0.09122 28 A2 0.02487 -0.03145 0.00052 0.09242 29 A3 -0.01813 0.02426 -0.00007 0.09691 30 A4 -0.01517 0.01840 0.00042 0.10360 31 A5 -0.04479 0.01925 0.00019 0.10799 32 A6 0.08032 -0.07155 -0.00012 0.11502 33 A7 0.00153 0.01397 -0.00034 0.13117 34 A8 0.00114 -0.02550 -0.00073 0.14531 35 A9 0.06334 -0.03067 0.00040 0.15698 36 A10 0.00473 -0.02357 -0.00080 0.15911 37 A11 -0.00111 0.00918 0.00060 0.18468 38 A12 -0.01258 0.01872 0.00160 0.21349 39 A13 0.00296 -0.01272 0.00006 0.24993 40 A14 -0.00052 -0.00533 -0.00072 0.25079 41 A15 0.00738 0.01063 0.00025 0.26271 42 A16 0.00069 -0.00883 -0.00056 0.27823 43 A17 0.01729 -0.00298 0.00133 0.29531 44 A18 -0.01912 0.01737 0.00010 0.30649 45 A19 -0.00146 -0.00830 -0.00046 0.31315 46 A20 0.00522 -0.00565 0.00032 0.31436 47 A21 -0.00177 0.00670 -0.00142 0.31458 48 A22 0.00710 -0.01262 -0.00089 0.31808 49 A23 -0.08525 0.05559 0.00120 0.32665 50 A24 0.00449 -0.00743 -0.00062 0.32701 51 A25 -0.00174 0.00412 -0.00024 0.32804 52 A26 -0.00283 0.00373 0.00023 0.33015 53 A27 0.00019 0.02114 0.00047 0.34056 54 A28 -0.04658 0.02117 -0.00069 0.34088 55 A29 0.08937 -0.04725 -0.00268 0.34356 56 A30 -0.01459 0.01140 0.00331 0.35915 57 A31 0.00531 -0.03318 -0.00339 0.38907 58 A32 0.06146 -0.05727 -0.00039 0.42260 59 A33 -0.01888 0.02843 -0.00533 0.44363 60 A34 0.02503 -0.02709 -0.01408 0.52959 61 A35 -0.00554 -0.00197 -0.00611 0.57274 62 A36 0.07509 -0.04324 -0.00003 0.96212 63 A37 0.10057 -0.11343 -0.00775 1.01462 64 A38 -0.00801 -0.00823 0.000001000.00000 65 A39 -0.02661 0.02077 0.000001000.00000 66 A40 -0.00740 0.01448 0.000001000.00000 67 A41 -0.04890 0.04770 0.000001000.00000 68 A42 0.00918 -0.01365 0.000001000.00000 69 A43 0.09276 -0.09366 0.000001000.00000 70 A44 0.06631 -0.06584 0.000001000.00000 71 A45 -0.05339 0.04309 0.000001000.00000 72 A46 -0.00915 0.01675 0.000001000.00000 73 A47 -0.02369 0.02882 0.000001000.00000 74 A48 -0.03926 0.06484 0.000001000.00000 75 A49 0.00527 -0.00925 0.000001000.00000 76 A50 -0.00211 0.00479 0.000001000.00000 77 A51 -0.00324 0.00532 0.000001000.00000 78 D1 0.00213 0.00265 0.000001000.00000 79 D2 0.16105 -0.14126 0.000001000.00000 80 D3 0.04989 -0.06766 0.000001000.00000 81 D4 -0.00211 0.02239 0.000001000.00000 82 D5 0.15681 -0.12151 0.000001000.00000 83 D6 0.04564 -0.04792 0.000001000.00000 84 D7 -0.02444 0.01479 0.000001000.00000 85 D8 -0.02122 0.01063 0.000001000.00000 86 D9 -0.02328 -0.00134 0.000001000.00000 87 D10 -0.02007 -0.00550 0.000001000.00000 88 D11 -0.10662 0.10820 0.000001000.00000 89 D12 -0.10105 0.08470 0.000001000.00000 90 D13 -0.10145 0.11946 0.000001000.00000 91 D14 0.04991 -0.03146 0.000001000.00000 92 D15 0.05549 -0.05496 0.000001000.00000 93 D16 0.05508 -0.02020 0.000001000.00000 94 D17 0.01478 0.01092 0.000001000.00000 95 D18 0.02035 -0.01259 0.000001000.00000 96 D19 0.01995 0.02218 0.000001000.00000 97 D20 -0.03019 0.02502 0.000001000.00000 98 D21 -0.02396 0.02477 0.000001000.00000 99 D22 -0.00973 0.02070 0.000001000.00000 100 D23 -0.02631 0.02100 0.000001000.00000 101 D24 -0.02008 0.02075 0.000001000.00000 102 D25 -0.00586 0.01668 0.000001000.00000 103 D26 -0.01131 0.02429 0.000001000.00000 104 D27 -0.00508 0.02404 0.000001000.00000 105 D28 0.00915 0.01998 0.000001000.00000 106 D29 -0.07656 0.00518 0.000001000.00000 107 D30 -0.06806 -0.01160 0.000001000.00000 108 D31 -0.07091 0.00710 0.000001000.00000 109 D32 -0.07409 0.02664 0.000001000.00000 110 D33 -0.06559 0.00986 0.000001000.00000 111 D34 -0.06844 0.02856 0.000001000.00000 112 D35 -0.08156 0.03904 0.000001000.00000 113 D36 -0.07306 0.02226 0.000001000.00000 114 D37 -0.07591 0.04096 0.000001000.00000 115 D38 -0.07571 -0.01835 0.000001000.00000 116 D39 -0.06659 -0.03508 0.000001000.00000 117 D40 -0.06215 -0.04281 0.000001000.00000 118 D41 0.03628 0.02424 0.000001000.00000 119 D42 0.20722 -0.12642 0.000001000.00000 120 D43 0.08779 -0.03356 0.000001000.00000 121 D44 0.04417 0.02814 0.000001000.00000 122 D45 0.21512 -0.12252 0.000001000.00000 123 D46 0.09569 -0.02966 0.000001000.00000 124 D47 0.04400 0.03750 0.000001000.00000 125 D48 0.21494 -0.11316 0.000001000.00000 126 D49 0.09551 -0.02029 0.000001000.00000 127 D50 -0.00468 -0.03294 0.000001000.00000 128 D51 -0.00130 -0.04904 0.000001000.00000 129 D52 0.00514 0.03333 0.000001000.00000 130 D53 0.00085 0.08192 0.000001000.00000 131 D54 0.18444 -0.06618 0.000001000.00000 132 D55 0.02112 -0.00228 0.000001000.00000 133 D56 0.17998 -0.15813 0.000001000.00000 134 D57 0.00257 0.01942 0.000001000.00000 135 D58 0.01691 0.01798 0.000001000.00000 136 D59 0.17577 -0.13788 0.000001000.00000 137 D60 -0.00164 0.03967 0.000001000.00000 138 D61 -0.16657 0.13003 0.000001000.00000 139 D62 -0.17299 0.13683 0.000001000.00000 140 D63 0.00772 -0.02831 0.000001000.00000 141 D64 0.00130 -0.02151 0.000001000.00000 142 D65 -0.03249 0.04310 0.000001000.00000 143 D66 -0.03891 0.04990 0.000001000.00000 144 D67 -0.00926 0.01692 0.000001000.00000 145 D68 0.01276 0.00699 0.000001000.00000 146 D69 0.01138 0.00328 0.000001000.00000 147 D70 0.01100 0.02329 0.000001000.00000 148 D71 0.03302 0.01337 0.000001000.00000 149 D72 0.03164 0.00965 0.000001000.00000 150 D73 0.01327 0.01215 0.000001000.00000 151 D74 0.03530 0.00223 0.000001000.00000 152 D75 0.03392 -0.00149 0.000001000.00000 153 D76 -0.00269 -0.02650 0.000001000.00000 154 D77 0.10341 -0.14193 0.000001000.00000 155 D78 -0.07757 0.04651 0.000001000.00000 156 D79 0.07566 -0.07251 0.000001000.00000 157 D80 0.18176 -0.18794 0.000001000.00000 158 D81 0.00079 0.00050 0.000001000.00000 159 D82 -0.10620 0.10814 0.000001000.00000 160 D83 -0.00010 -0.00728 0.000001000.00000 161 D84 -0.18107 0.18116 0.000001000.00000 162 D85 -0.16287 0.06647 0.000001000.00000 163 D86 0.03729 -0.14182 0.000001000.00000 164 D87 -0.03839 0.01626 0.000001000.00000 165 D88 -0.03303 -0.04493 0.000001000.00000 166 D89 -0.00390 -0.02030 0.000001000.00000 167 D90 0.00146 -0.08149 0.000001000.00000 168 D91 -0.18179 0.15914 0.000001000.00000 169 D92 -0.17643 0.09795 0.000001000.00000 RFO step: Lambda0=6.529594365D-07 Lambda=-1.21994427D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03384168 RMS(Int)= 0.00088903 Iteration 2 RMS(Cart)= 0.00101779 RMS(Int)= 0.00028485 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00028484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08169 -0.00129 0.00000 -0.00310 -0.00310 2.07859 R2 2.64409 -0.00616 0.00000 -0.01491 -0.01472 2.62937 R3 2.65347 -0.00907 0.00000 -0.01798 -0.01774 2.63573 R4 2.08371 -0.00067 0.00000 -0.00138 -0.00138 2.08233 R5 2.82133 -0.00233 0.00000 -0.00726 -0.00726 2.81407 R6 4.07511 -0.00002 0.00000 0.00577 0.00559 4.08070 R7 2.13225 -0.00160 0.00000 -0.00436 -0.00436 2.12790 R8 2.12279 -0.00124 0.00000 -0.00270 -0.00270 2.12009 R9 2.88903 -0.00599 0.00000 -0.01183 -0.01184 2.87718 R10 2.13185 -0.00237 0.00000 -0.00588 -0.00588 2.12597 R11 2.12688 -0.00130 0.00000 -0.00477 -0.00453 2.12235 R12 2.82265 -0.00283 0.00000 -0.00642 -0.00680 2.81585 R13 2.66785 -0.00385 0.00000 -0.00668 -0.00667 2.66118 R14 2.66517 -0.00299 0.00000 -0.00435 -0.00433 2.66085 R15 4.04265 0.00082 0.00000 0.06471 0.06508 4.10773 R16 2.08194 0.00080 0.00000 0.00250 0.00250 2.08444 R17 2.81727 -0.00239 0.00000 -0.00504 -0.00505 2.81222 R18 2.30996 -0.00494 0.00000 -0.00462 -0.00462 2.30534 R19 2.62470 0.00372 0.00000 0.01166 0.01170 2.63640 R20 4.07596 -0.00032 0.00000 0.00233 0.00223 4.07819 R21 2.07992 -0.00009 0.00000 -0.00001 -0.00001 2.07991 R22 2.06691 -0.00093 0.00000 -0.00193 -0.00193 2.06498 R23 2.67261 -0.00691 0.00000 -0.01115 -0.01139 2.66121 R24 2.06463 0.00042 0.00000 0.00176 0.00157 2.06620 R25 2.81871 -0.00244 0.00000 -0.00606 -0.00606 2.81265 R26 2.30964 -0.00479 0.00000 -0.00424 -0.00424 2.30540 A1 2.10826 -0.00029 0.00000 -0.00035 -0.00026 2.10800 A2 2.10226 -0.00065 0.00000 -0.00133 -0.00125 2.10101 A3 2.06063 0.00096 0.00000 0.00155 0.00136 2.06199 A4 2.09799 -0.00065 0.00000 -0.00395 -0.00394 2.09405 A5 2.07961 0.00063 0.00000 0.00957 0.00947 2.08909 A6 1.69108 0.00067 0.00000 0.00070 0.00100 1.69209 A7 2.03351 -0.00013 0.00000 -0.00321 -0.00306 2.03045 A8 1.71017 -0.00015 0.00000 -0.00154 -0.00147 1.70869 A9 1.66601 -0.00013 0.00000 -0.00515 -0.00572 1.66029 A10 1.87352 -0.00042 0.00000 -0.00135 -0.00093 1.87259 A11 1.92536 0.00025 0.00000 -0.00369 -0.00359 1.92176 A12 1.97743 0.00050 0.00000 0.00455 0.00370 1.98113 A13 1.85753 0.00028 0.00000 0.00099 0.00086 1.85838 A14 1.90472 -0.00005 0.00000 0.00031 0.00038 1.90511 A15 1.92071 -0.00058 0.00000 -0.00097 -0.00054 1.92017 A16 1.90893 -0.00004 0.00000 -0.00350 -0.00358 1.90536 A17 1.91430 0.00027 0.00000 0.00411 0.00493 1.91923 A18 1.98165 -0.00091 0.00000 0.00012 -0.00052 1.98114 A19 1.85852 -0.00008 0.00000 -0.00109 -0.00108 1.85743 A20 1.88823 0.00027 0.00000 -0.00834 -0.00795 1.88028 A21 1.90803 0.00054 0.00000 0.00843 0.00786 1.91589 A22 1.89021 -0.00287 0.00000 -0.00706 -0.00714 1.88308 A23 1.81083 -0.00005 0.00000 -0.03160 -0.03271 1.77812 A24 1.89863 0.00169 0.00000 0.00483 0.00473 1.90336 A25 2.03220 -0.00156 0.00000 -0.00466 -0.00463 2.02756 A26 2.35208 -0.00012 0.00000 0.00007 0.00010 2.35218 A27 2.02209 -0.00005 0.00000 0.00406 0.00407 2.02616 A28 2.10789 -0.00077 0.00000 -0.00988 -0.00992 2.09797 A29 1.63401 0.00064 0.00000 0.00820 0.00757 1.64157 A30 2.08625 0.00091 0.00000 0.00602 0.00612 2.09237 A31 1.73266 -0.00041 0.00000 -0.01323 -0.01298 1.71967 A32 1.68811 -0.00048 0.00000 0.00388 0.00415 1.69226 A33 2.06498 -0.00050 0.00000 -0.00024 -0.00059 2.06439 A34 2.10357 -0.00076 0.00000 -0.00484 -0.00469 2.09888 A35 2.10089 0.00128 0.00000 0.00650 0.00666 2.10754 A36 1.71806 0.00010 0.00000 0.02058 0.02090 1.73896 A37 1.54837 0.00034 0.00000 -0.00384 -0.00379 1.54458 A38 1.88910 -0.00013 0.00000 -0.00717 -0.00766 1.88144 A39 2.10664 0.00014 0.00000 -0.00151 -0.00155 2.10509 A40 1.86782 -0.00004 0.00000 -0.00052 -0.00043 1.86740 A41 2.20407 -0.00025 0.00000 -0.00166 -0.00170 2.20237 A42 1.86710 -0.00044 0.00000 0.00684 0.00654 1.87364 A43 1.53247 0.00000 0.00000 0.01077 0.01067 1.54314 A44 1.77760 0.00042 0.00000 -0.02532 -0.02494 1.75266 A45 2.20603 0.00019 0.00000 -0.00343 -0.00376 2.20227 A46 1.86805 -0.00058 0.00000 -0.00154 -0.00159 1.86646 A47 2.09633 0.00046 0.00000 0.00776 0.00820 2.10453 A48 1.79354 -0.00050 0.00000 0.02713 0.02549 1.81903 A49 1.89857 0.00183 0.00000 0.00535 0.00530 1.90386 A50 2.03290 -0.00161 0.00000 -0.00501 -0.00498 2.02791 A51 2.35159 -0.00021 0.00000 -0.00036 -0.00033 2.35125 D1 0.01559 -0.00015 0.00000 0.00514 0.00514 0.02073 D2 -2.71357 0.00030 0.00000 -0.00075 -0.00099 -2.71456 D3 1.82081 -0.00008 0.00000 0.00271 0.00299 1.82379 D4 -2.96061 -0.00017 0.00000 0.00619 0.00625 -2.95436 D5 0.59341 0.00028 0.00000 0.00031 0.00012 0.59354 D6 -1.15539 -0.00010 0.00000 0.00376 0.00410 -1.15130 D7 -2.94495 -0.00023 0.00000 -0.01926 -0.01922 -2.96417 D8 0.01993 0.00004 0.00000 -0.00958 -0.00958 0.01034 D9 0.03185 -0.00017 0.00000 -0.02022 -0.02023 0.01162 D10 2.99672 0.00010 0.00000 -0.01054 -0.01059 2.98613 D11 1.45194 -0.00064 0.00000 0.04955 0.04967 1.50161 D12 -2.81422 -0.00040 0.00000 0.04804 0.04829 -2.76593 D13 -0.65213 -0.00060 0.00000 0.04728 0.04754 -0.60459 D14 -1.29215 -0.00008 0.00000 0.04419 0.04410 -1.24804 D15 0.72487 0.00016 0.00000 0.04268 0.04273 0.76760 D16 2.88697 -0.00004 0.00000 0.04192 0.04197 2.92895 D17 -3.06797 0.00019 0.00000 0.04931 0.04938 -3.01858 D18 -1.05094 0.00043 0.00000 0.04780 0.04801 -1.00294 D19 1.11115 0.00023 0.00000 0.04704 0.04725 1.15841 D20 -0.98688 0.00061 0.00000 0.03413 0.03408 -0.95280 D21 -3.09631 0.00040 0.00000 0.03498 0.03491 -3.06140 D22 0.95262 0.00056 0.00000 0.03995 0.03993 0.99255 D23 1.14096 0.00006 0.00000 0.02986 0.02991 1.17087 D24 -0.96846 -0.00015 0.00000 0.03071 0.03073 -0.93772 D25 3.08047 0.00001 0.00000 0.03568 0.03576 3.11622 D26 -3.08644 -0.00013 0.00000 0.02521 0.02533 -3.06111 D27 1.08732 -0.00034 0.00000 0.02606 0.02616 1.11348 D28 -1.14694 -0.00018 0.00000 0.03104 0.03118 -1.11576 D29 2.23874 -0.00060 0.00000 -0.08503 -0.08494 2.15381 D30 -2.01220 -0.00057 0.00000 -0.08601 -0.08549 -2.09770 D31 0.12800 -0.00031 0.00000 -0.07192 -0.07190 0.05609 D32 0.15246 -0.00036 0.00000 -0.08646 -0.08641 0.06605 D33 2.18470 -0.00033 0.00000 -0.08745 -0.08697 2.09773 D34 -1.95829 -0.00007 0.00000 -0.07335 -0.07338 -2.03167 D35 -1.87981 -0.00035 0.00000 -0.08728 -0.08736 -1.96717 D36 0.15243 -0.00031 0.00000 -0.08827 -0.08792 0.06451 D37 2.29263 -0.00006 0.00000 -0.07417 -0.07433 2.21830 D38 1.69343 -0.00039 0.00000 -0.05625 -0.05608 1.63735 D39 -2.52597 -0.00033 0.00000 -0.05885 -0.05833 -2.58430 D40 -0.48986 0.00022 0.00000 -0.06496 -0.06428 -0.55414 D41 -3.06181 -0.00002 0.00000 0.05458 0.05457 -3.00724 D42 0.46655 -0.00047 0.00000 0.05251 0.05229 0.51884 D43 -1.27932 -0.00016 0.00000 0.04457 0.04453 -1.23479 D44 1.09903 0.00043 0.00000 0.06490 0.06505 1.16408 D45 -1.65579 -0.00002 0.00000 0.06283 0.06277 -1.59302 D46 2.88152 0.00029 0.00000 0.05489 0.05501 2.93653 D47 -0.91816 0.00009 0.00000 0.06626 0.06653 -0.85163 D48 2.61021 -0.00036 0.00000 0.06419 0.06425 2.67446 D49 0.86433 -0.00005 0.00000 0.05625 0.05649 0.92082 D50 0.05060 -0.00035 0.00000 -0.01717 -0.01720 0.03340 D51 -3.06940 -0.00068 0.00000 -0.02665 -0.02667 -3.09607 D52 -0.05107 0.00057 0.00000 0.01897 0.01897 -0.03209 D53 3.07563 0.00048 0.00000 0.01792 0.01793 3.09356 D54 -0.49227 -0.00003 0.00000 0.09344 0.09308 -0.39920 D55 1.92609 -0.00021 0.00000 0.00854 0.00834 1.93444 D56 -2.72454 0.00028 0.00000 0.01617 0.01620 -2.70834 D57 -0.03047 -0.00009 0.00000 0.00843 0.00854 -0.02193 D58 -1.24273 0.00018 0.00000 0.02044 0.02025 -1.22248 D59 0.38982 0.00067 0.00000 0.02807 0.02811 0.41793 D60 3.08389 0.00030 0.00000 0.02032 0.02045 3.10434 D61 -0.57591 0.00002 0.00000 -0.00545 -0.00515 -0.58107 D62 2.74212 -0.00003 0.00000 -0.01392 -0.01364 2.72847 D63 2.96645 -0.00022 0.00000 -0.00699 -0.00689 2.95956 D64 0.00129 -0.00027 0.00000 -0.01547 -0.01538 -0.01408 D65 1.13960 0.00032 0.00000 0.00462 0.00424 1.14383 D66 -1.82556 0.00027 0.00000 -0.00386 -0.00425 -1.82981 D67 1.06835 0.00024 0.00000 0.03304 0.03317 1.10151 D68 -1.15744 0.00012 0.00000 0.03159 0.03201 -1.12543 D69 3.02565 -0.00039 0.00000 0.02324 0.02334 3.04899 D70 3.10941 0.00026 0.00000 0.03694 0.03691 -3.13686 D71 0.88362 0.00014 0.00000 0.03548 0.03575 0.91938 D72 -1.21647 -0.00036 0.00000 0.02713 0.02709 -1.18938 D73 -1.05360 0.00098 0.00000 0.04108 0.04127 -1.01234 D74 3.00380 0.00086 0.00000 0.03962 0.04011 3.04390 D75 0.90370 0.00035 0.00000 0.03127 0.03144 0.93514 D76 0.05738 0.00036 0.00000 -0.04348 -0.04345 0.01393 D77 1.80436 0.00010 0.00000 -0.02530 -0.02581 1.77855 D78 -1.83709 0.00033 0.00000 -0.01716 -0.01740 -1.85449 D79 1.89371 0.00040 0.00000 -0.02339 -0.02318 1.87053 D80 -2.64249 0.00014 0.00000 -0.00521 -0.00554 -2.64803 D81 -0.00076 0.00037 0.00000 0.00294 0.00287 0.00211 D82 -1.72767 0.00015 0.00000 -0.03162 -0.03131 -1.75898 D83 0.01932 -0.00012 0.00000 -0.01344 -0.01367 0.00565 D84 2.66105 0.00011 0.00000 -0.00529 -0.00526 2.65579 D85 -1.16300 -0.00022 0.00000 -0.06177 -0.06204 -1.22504 D86 2.53693 -0.00020 0.00000 -0.06797 -0.06841 2.46852 D87 -1.92481 -0.00002 0.00000 -0.00988 -0.00986 -1.93467 D88 1.23556 0.00011 0.00000 -0.00851 -0.00850 1.22705 D89 0.03178 -0.00054 0.00000 -0.01340 -0.01342 0.01837 D90 -3.09104 -0.00040 0.00000 -0.01204 -0.01206 -3.10310 D91 2.71110 -0.00039 0.00000 -0.00948 -0.00945 2.70164 D92 -0.41173 -0.00026 0.00000 -0.00811 -0.00809 -0.41982 Item Value Threshold Converged? Maximum Force 0.009073 0.000450 NO RMS Force 0.001482 0.000300 NO Maximum Displacement 0.130040 0.001800 NO RMS Displacement 0.033870 0.001200 NO Predicted change in Energy=-7.228687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215691 -0.641182 0.326093 2 1 0 -2.154001 -1.191426 0.489428 3 6 0 -0.072117 -1.299120 -0.115900 4 1 0 -0.105194 -2.380475 -0.325191 5 6 0 1.269752 -0.723651 0.176970 6 1 0 1.575957 -1.090485 1.196590 7 1 0 2.027712 -1.124780 -0.546400 8 6 0 1.293351 0.798666 0.165862 9 1 0 1.677063 1.169403 1.156307 10 8 0 -2.328924 0.112451 -2.678585 11 1 0 2.015811 1.165302 -0.611943 12 1 0 -0.059486 2.505315 -0.208184 13 6 0 -1.518416 -1.028437 -2.521804 14 6 0 -0.045502 1.412282 -0.060633 15 6 0 -1.200239 0.753047 0.361688 16 1 0 -2.126106 1.312967 0.563354 17 6 0 -0.140768 -0.599369 -2.157639 18 1 0 0.717409 -1.239742 -2.375667 19 6 0 -0.141896 0.808618 -2.130327 20 1 0 0.714639 1.458728 -2.328304 21 6 0 -1.521596 1.247952 -2.474893 22 8 0 -2.065158 2.329447 -2.627281 23 8 0 -2.060113 -2.104100 -2.716095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099943 0.000000 3 C 1.391403 2.170775 0.000000 4 H 2.163912 2.505006 1.101919 0.000000 5 C 2.491278 3.469658 1.489144 2.210816 0.000000 6 H 2.958537 3.797744 2.117146 2.608862 1.126034 7 H 3.393342 4.308608 2.150582 2.484953 1.121906 8 C 2.897262 3.993670 2.518848 3.507705 1.522540 9 H 3.512194 4.549209 3.282034 4.239448 2.169944 10 O 3.291707 3.430306 3.695005 4.086333 4.669446 11 H 3.819149 4.914725 3.267855 4.141669 2.178791 12 H 3.394511 4.305758 3.805574 4.887404 3.513038 13 C 2.890004 3.081891 2.820182 2.941142 3.892320 14 C 2.394914 3.395237 2.712095 3.802441 2.519634 15 C 1.394769 2.169552 2.390008 3.389674 2.883680 16 H 2.168835 2.505639 3.391645 4.302919 3.978562 17 C 2.706683 3.377959 2.159412 2.555674 2.730460 18 H 3.375597 4.056612 2.394457 2.486443 2.662215 19 C 3.047778 3.861588 2.916392 3.664720 3.108733 20 H 3.896360 4.815811 3.622077 4.407275 3.368580 21 C 3.392334 3.890720 3.762102 4.448921 4.325647 22 O 4.274184 4.703011 4.842080 5.596824 5.320419 23 O 3.479667 3.334241 3.370628 3.100728 4.622063 6 7 8 9 10 6 H 0.000000 7 H 1.800909 0.000000 8 C 2.170520 2.178588 0.000000 9 H 2.262508 2.878444 1.125017 0.000000 10 O 5.631352 5.005719 4.656462 5.645482 0.000000 11 H 2.924523 2.291051 1.123099 1.800409 4.925060 12 H 4.192594 4.200996 2.209690 2.581104 4.120561 13 C 4.837918 4.060360 4.297428 5.345100 1.408236 14 C 3.236291 3.312230 1.490084 2.123008 3.709076 15 C 3.435540 3.843243 2.501683 3.013907 3.305685 16 H 4.459018 4.942505 3.480688 3.851791 3.463025 17 C 3.799894 2.752172 3.067549 4.173165 2.359258 18 H 3.677010 2.253070 3.308502 4.381753 3.346689 19 C 4.198331 3.309690 2.707862 3.773690 2.359730 20 H 4.434550 3.402037 2.644136 3.626635 3.346406 21 C 5.342557 4.684712 3.885791 4.839753 1.408059 22 O 6.290917 5.745722 4.628663 5.446600 2.233221 23 O 5.436683 4.730428 5.289370 6.299032 2.233106 11 12 13 14 15 11 H 0.000000 12 H 2.503100 0.000000 13 C 4.577206 4.468636 0.000000 14 C 2.148011 1.103036 3.766158 0.000000 15 C 3.385393 2.167144 3.404328 1.395121 0.000000 16 H 4.307969 2.507565 3.920416 2.174427 1.100640 17 C 3.186546 3.666885 1.488163 2.907448 3.049347 18 H 3.252815 4.396248 2.250538 3.602034 3.891233 19 C 2.662407 2.565190 2.328697 2.158086 2.708009 20 H 2.173716 2.487875 3.348129 2.392134 3.376507 21 C 3.998833 2.976021 2.276874 2.834522 2.897309 22 O 4.697991 3.147328 3.403738 3.392327 3.488131 23 O 5.632903 5.615944 1.219932 4.845108 4.286656 16 17 18 19 20 16 H 0.000000 17 C 3.873293 0.000000 18 H 4.820762 1.092740 0.000000 19 C 3.383396 1.408253 2.234810 0.000000 20 H 4.056201 2.235311 2.698887 1.093385 0.000000 21 C 3.098485 2.328075 3.348375 1.488393 2.250926 22 O 3.349194 3.535789 4.532670 2.501763 2.928278 23 O 4.736611 2.501993 2.928759 3.536468 4.532480 21 22 23 21 C 0.000000 22 O 1.219964 0.000000 23 O 3.403590 4.434439 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846990 0.689373 1.440081 2 1 0 -0.349144 1.241663 2.250635 3 6 0 -1.302178 1.350021 0.303266 4 1 0 -1.148027 2.436089 0.198761 5 6 0 -2.408383 0.759469 -0.499919 6 1 0 -3.376775 1.100825 -0.037699 7 1 0 -2.390694 1.172295 -1.542960 8 6 0 -2.383617 -0.762310 -0.541211 9 1 0 -3.366791 -1.158138 -0.163916 10 8 0 2.141458 0.012066 0.237680 11 1 0 -2.285436 -1.115554 -1.602781 12 1 0 -1.161376 -2.451291 0.191044 13 6 0 1.456509 1.143882 -0.244983 14 6 0 -1.303270 -1.362049 0.291564 15 6 0 -0.854051 -0.705376 1.437577 16 1 0 -0.369315 -1.263894 2.252744 17 6 0 0.270366 0.697823 -1.025193 18 1 0 -0.158486 1.337577 -1.800358 19 6 0 0.280871 -0.710384 -1.021131 20 1 0 -0.134257 -1.361197 -1.795471 21 6 0 1.472366 -1.132918 -0.235561 22 8 0 1.973431 -2.207153 0.052994 23 8 0 1.941432 2.227142 0.037208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586025 0.8588394 0.6521038 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8216777060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006411 0.000221 0.002613 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513739364751E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001804261 -0.000303610 0.000734270 2 1 -0.000518232 -0.000290629 0.000102368 3 6 0.001164795 -0.001850820 -0.001367964 4 1 0.000050168 -0.000474590 0.000006967 5 6 0.000970903 0.000080939 0.000105409 6 1 0.000252295 0.000047435 0.000173117 7 1 0.000248817 0.000100794 -0.000238297 8 6 0.000421868 0.000015286 0.000013824 9 1 0.000042046 0.000036610 0.000521636 10 8 -0.000536126 0.000030130 -0.000881149 11 1 0.000444559 -0.000142182 0.000523813 12 1 -0.000164211 -0.000454186 -0.000163744 13 6 0.000182417 0.000013935 0.000039879 14 6 -0.001791208 -0.000122185 0.000112310 15 6 0.001038840 0.003029707 -0.000101167 16 1 0.000126066 0.000289104 -0.000102142 17 6 0.000769954 -0.001151354 0.000673050 18 1 0.000161110 0.000043929 -0.000406497 19 6 0.000534694 0.000998940 0.000830203 20 1 -0.000379617 -0.000079449 -0.000694411 21 6 0.000291972 0.000344189 -0.000347374 22 8 -0.000779657 0.001496232 0.000345720 23 8 -0.000727191 -0.001658227 0.000120176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029707 RMS 0.000761296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002685263 RMS 0.000461162 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 25 26 28 29 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 --- -0.05411 -0.00001 0.00407 0.00843 0.01290 Eigenvalues --- 0.01495 0.01756 0.01929 0.02195 0.02791 Eigenvalues --- 0.03141 0.03320 0.03434 0.03758 0.03863 Eigenvalues --- 0.04071 0.04529 0.04993 0.05135 0.05678 Eigenvalues --- 0.06253 0.06637 0.07144 0.07490 0.07643 Eigenvalues --- 0.08442 0.09075 0.09262 0.09688 0.10382 Eigenvalues --- 0.10862 0.11470 0.13112 0.14547 0.15713 Eigenvalues --- 0.15924 0.18604 0.21291 0.24996 0.25081 Eigenvalues --- 0.26245 0.27805 0.29638 0.30638 0.31318 Eigenvalues --- 0.31437 0.31503 0.31883 0.32683 0.32712 Eigenvalues --- 0.32841 0.33020 0.34059 0.34090 0.34399 Eigenvalues --- 0.36083 0.39007 0.42246 0.44498 0.53220 Eigenvalues --- 0.57357 0.96212 1.015871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R6 D80 D84 D56 1 0.48858 0.48174 -0.18428 0.18365 -0.15859 D91 D2 D62 D59 D86 1 0.15702 -0.14125 0.13739 -0.13708 -0.13510 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00214 0.00010 -0.00042 -0.05411 2 R2 0.05259 -0.09329 0.00047 -0.00001 3 R3 -0.03291 0.06994 0.00047 0.00407 4 R4 0.00610 -0.00616 0.00075 0.00843 5 R5 0.02120 -0.02654 -0.00004 0.01290 6 R6 -0.24538 0.48174 0.00009 0.01495 7 R7 -0.00238 0.00683 -0.00004 0.01756 8 R8 -0.00133 0.00336 0.00007 0.01929 9 R9 0.00767 0.01494 -0.00005 0.02195 10 R10 -0.00157 0.00267 -0.00018 0.02791 11 R11 -0.00117 0.00289 0.00010 0.03141 12 R12 0.01576 -0.02115 0.00027 0.03320 13 R13 -0.00004 -0.01390 0.00012 0.03434 14 R14 0.00004 -0.01401 0.00007 0.03758 15 R15 0.35142 0.03697 0.00024 0.03863 16 R16 0.00601 -0.00885 0.00012 0.04071 17 R17 0.00405 -0.02210 0.00008 0.04529 18 R18 0.00087 -0.01075 0.00020 0.04993 19 R19 0.05085 -0.12196 -0.00006 0.05135 20 R20 -0.21815 0.48858 -0.00004 0.05678 21 R21 -0.00219 -0.00283 0.00015 0.06253 22 R22 0.01057 -0.01055 0.00009 0.06637 23 R23 0.05499 -0.11381 0.00007 0.07144 24 R24 0.00303 -0.00849 0.00008 0.07490 25 R25 0.00414 -0.02039 -0.00007 0.07643 26 R26 0.00087 -0.00978 -0.00005 0.08442 27 A1 -0.00658 0.00456 -0.00015 0.09075 28 A2 0.02565 -0.03148 -0.00046 0.09262 29 A3 -0.01801 0.02441 0.00004 0.09688 30 A4 -0.01564 0.01773 0.00009 0.10382 31 A5 -0.04511 0.01857 -0.00024 0.10862 32 A6 0.07905 -0.06991 0.00006 0.11470 33 A7 0.00155 0.01493 0.00002 0.13112 34 A8 0.00763 -0.02674 0.00042 0.14547 35 A9 0.06229 -0.03222 0.00016 0.15713 36 A10 0.00550 -0.02211 -0.00022 0.15924 37 A11 -0.00175 0.01045 -0.00048 0.18604 38 A12 -0.01314 0.01695 -0.00023 0.21291 39 A13 0.00339 -0.01262 -0.00008 0.24996 40 A14 -0.00051 -0.00572 0.00011 0.25081 41 A15 0.00746 0.01008 -0.00046 0.26245 42 A16 0.00059 -0.00978 0.00007 0.27805 43 A17 0.01958 -0.00533 -0.00024 0.29638 44 A18 -0.02124 0.01908 -0.00011 0.30638 45 A19 -0.00137 -0.00719 -0.00002 0.31318 46 A20 0.00716 -0.00494 -0.00005 0.31437 47 A21 -0.00381 0.00636 0.00037 0.31503 48 A22 0.00791 -0.01278 -0.00054 0.31883 49 A23 -0.08510 0.05434 -0.00037 0.32683 50 A24 0.00446 -0.00799 -0.00062 0.32712 51 A25 -0.00138 0.00435 0.00049 0.32841 52 A26 -0.00313 0.00388 -0.00027 0.33020 53 A27 0.00026 0.02001 -0.00027 0.34059 54 A28 -0.04758 0.02256 0.00027 0.34090 55 A29 0.08652 -0.04572 0.00076 0.34399 56 A30 -0.01509 0.01157 -0.00239 0.36083 57 A31 0.01216 -0.03502 0.00108 0.39007 58 A32 0.06209 -0.05851 0.00003 0.42246 59 A33 -0.01940 0.02789 0.00050 0.44498 60 A34 0.02627 -0.02681 0.00370 0.53220 61 A35 -0.00551 -0.00187 0.00183 0.57357 62 A36 0.07670 -0.04690 -0.00005 0.96212 63 A37 0.10118 -0.11137 0.00267 1.01587 64 A38 -0.00618 -0.00803 0.000001000.00000 65 A39 -0.02779 0.02259 0.000001000.00000 66 A40 -0.00822 0.01532 0.000001000.00000 67 A41 -0.05032 0.04693 0.000001000.00000 68 A42 0.00980 -0.01485 0.000001000.00000 69 A43 0.09496 -0.09380 0.000001000.00000 70 A44 0.06722 -0.06297 0.000001000.00000 71 A45 -0.05685 0.04394 0.000001000.00000 72 A46 -0.00850 0.01577 0.000001000.00000 73 A47 -0.02160 0.02724 0.000001000.00000 74 A48 -0.04977 0.06407 0.000001000.00000 75 A49 0.00459 -0.00902 0.000001000.00000 76 A50 -0.00146 0.00474 0.000001000.00000 77 A51 -0.00321 0.00523 0.000001000.00000 78 D1 0.00147 0.00482 0.000001000.00000 79 D2 0.16597 -0.14125 0.000001000.00000 80 D3 0.05555 -0.06565 0.000001000.00000 81 D4 -0.00819 0.02482 0.000001000.00000 82 D5 0.15630 -0.12125 0.000001000.00000 83 D6 0.04589 -0.04565 0.000001000.00000 84 D7 -0.02782 0.01465 0.000001000.00000 85 D8 -0.01938 0.00927 0.000001000.00000 86 D9 -0.02137 -0.00172 0.000001000.00000 87 D10 -0.01293 -0.00710 0.000001000.00000 88 D11 -0.10899 0.10559 0.000001000.00000 89 D12 -0.10283 0.08382 0.000001000.00000 90 D13 -0.10400 0.11752 0.000001000.00000 91 D14 0.05309 -0.03591 0.000001000.00000 92 D15 0.05924 -0.05768 0.000001000.00000 93 D16 0.05808 -0.02398 0.000001000.00000 94 D17 0.01156 0.00835 0.000001000.00000 95 D18 0.01771 -0.01342 0.000001000.00000 96 D19 0.01655 0.02028 0.000001000.00000 97 D20 -0.03083 0.02129 0.000001000.00000 98 D21 -0.02642 0.02191 0.000001000.00000 99 D22 -0.01015 0.01627 0.000001000.00000 100 D23 -0.02643 0.01687 0.000001000.00000 101 D24 -0.02202 0.01749 0.000001000.00000 102 D25 -0.00576 0.01185 0.000001000.00000 103 D26 -0.01086 0.02097 0.000001000.00000 104 D27 -0.00644 0.02159 0.000001000.00000 105 D28 0.00982 0.01595 0.000001000.00000 106 D29 -0.07045 0.00822 0.000001000.00000 107 D30 -0.06063 -0.00913 0.000001000.00000 108 D31 -0.06605 0.00891 0.000001000.00000 109 D32 -0.06857 0.02928 0.000001000.00000 110 D33 -0.05875 0.01193 0.000001000.00000 111 D34 -0.06417 0.02996 0.000001000.00000 112 D35 -0.07661 0.04209 0.000001000.00000 113 D36 -0.06679 0.02474 0.000001000.00000 114 D37 -0.07221 0.04277 0.000001000.00000 115 D38 -0.06757 -0.01414 0.000001000.00000 116 D39 -0.05730 -0.03267 0.000001000.00000 117 D40 -0.05155 -0.03919 0.000001000.00000 118 D41 0.02712 0.02427 0.000001000.00000 119 D42 0.20188 -0.12738 0.000001000.00000 120 D43 0.08537 -0.03526 0.000001000.00000 121 D44 0.03485 0.02796 0.000001000.00000 122 D45 0.20961 -0.12369 0.000001000.00000 123 D46 0.09310 -0.03157 0.000001000.00000 124 D47 0.03453 0.03586 0.000001000.00000 125 D48 0.20929 -0.11579 0.000001000.00000 126 D49 0.09278 -0.02367 0.000001000.00000 127 D50 -0.00583 -0.03383 0.000001000.00000 128 D51 -0.00247 -0.05086 0.000001000.00000 129 D52 0.00636 0.03500 0.000001000.00000 130 D53 0.00202 0.08495 0.000001000.00000 131 D54 0.17648 -0.06877 0.000001000.00000 132 D55 0.02456 -0.00346 0.000001000.00000 133 D56 0.18459 -0.15859 0.000001000.00000 134 D57 0.00323 0.01929 0.000001000.00000 135 D58 0.02035 0.01805 0.000001000.00000 136 D59 0.18037 -0.13708 0.000001000.00000 137 D60 -0.00098 0.04080 0.000001000.00000 138 D61 -0.16445 0.12952 0.000001000.00000 139 D62 -0.17608 0.13739 0.000001000.00000 140 D63 0.01396 -0.02984 0.000001000.00000 141 D64 0.00232 -0.02196 0.000001000.00000 142 D65 -0.03506 0.04497 0.000001000.00000 143 D66 -0.04669 0.05284 0.000001000.00000 144 D67 -0.00916 0.01307 0.000001000.00000 145 D68 0.01409 0.00419 0.000001000.00000 146 D69 0.01215 -0.00016 0.000001000.00000 147 D70 0.01075 0.01869 0.000001000.00000 148 D71 0.03400 0.00982 0.000001000.00000 149 D72 0.03205 0.00546 0.000001000.00000 150 D73 0.01359 0.00770 0.000001000.00000 151 D74 0.03684 -0.00118 0.000001000.00000 152 D75 0.03489 -0.00553 0.000001000.00000 153 D76 -0.00350 -0.01883 0.000001000.00000 154 D77 0.10371 -0.13453 0.000001000.00000 155 D78 -0.07972 0.05165 0.000001000.00000 156 D79 0.07702 -0.06858 0.000001000.00000 157 D80 0.18423 -0.18428 0.000001000.00000 158 D81 0.00080 0.00190 0.000001000.00000 159 D82 -0.10880 0.11317 0.000001000.00000 160 D83 -0.00160 -0.00253 0.000001000.00000 161 D84 -0.18503 0.18365 0.000001000.00000 162 D85 -0.16100 0.07215 0.000001000.00000 163 D86 0.04377 -0.13510 0.000001000.00000 164 D87 -0.03962 0.01400 0.000001000.00000 165 D88 -0.03418 -0.04902 0.000001000.00000 166 D89 -0.00459 -0.02250 0.000001000.00000 167 D90 0.00085 -0.08553 0.000001000.00000 168 D91 -0.18787 0.15702 0.000001000.00000 169 D92 -0.18243 0.09399 0.000001000.00000 RFO step: Lambda0=3.191929198D-06 Lambda=-5.76524292D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06632888 RMS(Int)= 0.00325371 Iteration 2 RMS(Cart)= 0.00384663 RMS(Int)= 0.00102078 Iteration 3 RMS(Cart)= 0.00001056 RMS(Int)= 0.00102074 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07859 0.00060 0.00000 0.00461 0.00461 2.08320 R2 2.62937 0.00269 0.00000 0.01309 0.01371 2.64308 R3 2.63573 0.00213 0.00000 0.01464 0.01549 2.65122 R4 2.08233 0.00046 0.00000 0.00339 0.00339 2.08571 R5 2.81407 0.00131 0.00000 0.00827 0.00843 2.82250 R6 4.08070 -0.00008 0.00000 0.03021 0.02969 4.11039 R7 2.12790 0.00021 0.00000 0.00072 0.00072 2.12862 R8 2.12009 0.00029 0.00000 0.00285 0.00285 2.12294 R9 2.87718 0.00044 0.00000 -0.00099 -0.00092 2.87626 R10 2.12597 0.00049 0.00000 0.00458 0.00458 2.13056 R11 2.12235 -0.00002 0.00000 -0.00280 -0.00214 2.12021 R12 2.81585 0.00108 0.00000 0.00293 0.00149 2.81734 R13 2.66118 0.00126 0.00000 0.00592 0.00606 2.66724 R14 2.66085 0.00122 0.00000 0.00543 0.00570 2.66654 R15 4.10773 0.00054 0.00000 0.15438 0.15536 4.26309 R16 2.08444 -0.00043 0.00000 -0.00391 -0.00391 2.08053 R17 2.81222 0.00094 0.00000 0.00483 0.00465 2.81687 R18 2.30534 0.00177 0.00000 0.00373 0.00373 2.30906 R19 2.63640 -0.00137 0.00000 -0.01348 -0.01331 2.62309 R20 4.07819 0.00009 0.00000 0.00784 0.00764 4.08584 R21 2.07991 0.00002 0.00000 -0.00015 -0.00015 2.07976 R22 2.06498 0.00018 0.00000 0.00026 0.00026 2.06524 R23 2.66121 0.00157 0.00000 0.00221 0.00106 2.66227 R24 2.06620 -0.00010 0.00000 -0.00231 -0.00288 2.06332 R25 2.81265 0.00095 0.00000 0.00465 0.00469 2.81734 R26 2.30540 0.00163 0.00000 0.00377 0.00377 2.30916 A1 2.10800 0.00024 0.00000 -0.00205 -0.00174 2.10626 A2 2.10101 0.00023 0.00000 -0.00193 -0.00156 2.09945 A3 2.06199 -0.00048 0.00000 0.00172 0.00094 2.06293 A4 2.09405 0.00025 0.00000 0.00075 0.00083 2.09488 A5 2.08909 -0.00035 0.00000 0.01235 0.01139 2.10048 A6 1.69209 -0.00021 0.00000 -0.01063 -0.00951 1.68258 A7 2.03045 0.00011 0.00000 -0.00474 -0.00393 2.02652 A8 1.70869 0.00004 0.00000 0.00455 0.00480 1.71349 A9 1.66029 0.00014 0.00000 -0.01495 -0.01682 1.64348 A10 1.87259 0.00023 0.00000 0.00995 0.01164 1.88423 A11 1.92176 0.00012 0.00000 -0.00111 -0.00042 1.92134 A12 1.98113 -0.00017 0.00000 0.00289 -0.00103 1.98010 A13 1.85838 -0.00003 0.00000 -0.00347 -0.00408 1.85430 A14 1.90511 -0.00012 0.00000 -0.00289 -0.00206 1.90305 A15 1.92017 -0.00003 0.00000 -0.00542 -0.00396 1.91622 A16 1.90536 -0.00005 0.00000 -0.00329 -0.00304 1.90232 A17 1.91923 -0.00032 0.00000 -0.00495 -0.00194 1.91729 A18 1.98114 0.00042 0.00000 0.00389 0.00076 1.98189 A19 1.85743 0.00010 0.00000 0.00156 0.00123 1.85866 A20 1.88028 -0.00013 0.00000 -0.00603 -0.00435 1.87594 A21 1.91589 -0.00004 0.00000 0.00858 0.00722 1.92311 A22 1.88308 0.00050 0.00000 0.00279 0.00259 1.88566 A23 1.77812 -0.00005 0.00000 -0.06544 -0.06848 1.70964 A24 1.90336 -0.00031 0.00000 -0.00147 -0.00203 1.90133 A25 2.02756 0.00036 0.00000 0.00156 0.00183 2.02940 A26 2.35218 -0.00004 0.00000 -0.00001 0.00026 2.35243 A27 2.02616 0.00002 0.00000 0.00894 0.00921 2.03537 A28 2.09797 0.00033 0.00000 -0.01167 -0.01214 2.08583 A29 1.64157 -0.00010 0.00000 0.02081 0.01846 1.66003 A30 2.09237 -0.00037 0.00000 -0.00262 -0.00229 2.09008 A31 1.71967 -0.00003 0.00000 -0.01805 -0.01711 1.70256 A32 1.69226 0.00018 0.00000 0.01086 0.01178 1.70404 A33 2.06439 0.00018 0.00000 -0.00363 -0.00485 2.05954 A34 2.09888 0.00023 0.00000 0.00518 0.00580 2.10469 A35 2.10754 -0.00042 0.00000 -0.00269 -0.00210 2.10544 A36 1.73896 0.00007 0.00000 0.02472 0.02600 1.76496 A37 1.54458 0.00001 0.00000 -0.00883 -0.00847 1.53611 A38 1.88144 -0.00003 0.00000 -0.01610 -0.01798 1.86346 A39 2.10509 0.00000 0.00000 -0.00260 -0.00257 2.10252 A40 1.86740 0.00002 0.00000 0.00014 0.00043 1.86783 A41 2.20237 -0.00005 0.00000 0.00374 0.00358 2.20595 A42 1.87364 0.00016 0.00000 0.01587 0.01496 1.88860 A43 1.54314 0.00008 0.00000 0.01479 0.01460 1.55773 A44 1.75266 -0.00018 0.00000 -0.04346 -0.04245 1.71021 A45 2.20227 -0.00021 0.00000 -0.00405 -0.00530 2.19697 A46 1.86646 0.00023 0.00000 0.00307 0.00311 1.86957 A47 2.10453 -0.00006 0.00000 0.00519 0.00654 2.11107 A48 1.81903 0.00007 0.00000 0.04437 0.03896 1.85799 A49 1.90386 -0.00044 0.00000 -0.00331 -0.00364 1.90023 A50 2.02791 0.00032 0.00000 0.00233 0.00236 2.03027 A51 2.35125 0.00011 0.00000 0.00138 0.00141 2.35267 D1 0.02073 -0.00001 0.00000 -0.00947 -0.00961 0.01112 D2 -2.71456 -0.00007 0.00000 -0.03165 -0.03269 -2.74725 D3 1.82379 -0.00003 0.00000 -0.01050 -0.00962 1.81417 D4 -2.95436 0.00005 0.00000 0.00605 0.00577 -2.94859 D5 0.59354 -0.00001 0.00000 -0.01614 -0.01731 0.57622 D6 -1.15130 0.00003 0.00000 0.00502 0.00576 -1.14554 D7 -2.96417 -0.00002 0.00000 -0.01542 -0.01567 -2.97984 D8 0.01034 -0.00007 0.00000 -0.02340 -0.02340 -0.01306 D9 0.01162 -0.00008 0.00000 -0.03089 -0.03101 -0.01939 D10 2.98613 -0.00013 0.00000 -0.03886 -0.03874 2.94739 D11 1.50161 0.00009 0.00000 0.12258 0.12280 1.62441 D12 -2.76593 0.00025 0.00000 0.12340 0.12422 -2.64172 D13 -0.60459 0.00019 0.00000 0.11754 0.11795 -0.48664 D14 -1.24804 0.00000 0.00000 0.10012 0.09968 -1.14836 D15 0.76760 0.00016 0.00000 0.10094 0.10109 0.86870 D16 2.92895 0.00010 0.00000 0.09508 0.09483 3.02377 D17 -3.01858 -0.00014 0.00000 0.10370 0.10370 -2.91488 D18 -1.00294 0.00002 0.00000 0.10452 0.10511 -0.89782 D19 1.15841 -0.00004 0.00000 0.09866 0.09885 1.25725 D20 -0.95280 -0.00021 0.00000 0.06052 0.06036 -0.89244 D21 -3.06140 -0.00022 0.00000 0.06302 0.06273 -2.99867 D22 0.99255 -0.00017 0.00000 0.06588 0.06566 1.05821 D23 1.17087 0.00001 0.00000 0.05980 0.06004 1.23091 D24 -0.93772 0.00000 0.00000 0.06230 0.06240 -0.87532 D25 3.11622 0.00005 0.00000 0.06516 0.06534 -3.10163 D26 -3.06111 0.00016 0.00000 0.05269 0.05343 -3.00769 D27 1.11348 0.00015 0.00000 0.05520 0.05579 1.16927 D28 -1.11576 0.00020 0.00000 0.05806 0.05872 -1.05704 D29 2.15381 0.00008 0.00000 -0.16354 -0.16317 1.99063 D30 -2.09770 -0.00001 0.00000 -0.16637 -0.16454 -2.26223 D31 0.05609 0.00000 0.00000 -0.15611 -0.15601 -0.09992 D32 0.06605 -0.00001 0.00000 -0.17601 -0.17584 -0.10979 D33 2.09773 -0.00010 0.00000 -0.17884 -0.17720 1.92053 D34 -2.03167 -0.00009 0.00000 -0.16858 -0.16867 -2.20034 D35 -1.96717 0.00010 0.00000 -0.16706 -0.16750 -2.13467 D36 0.06451 0.00001 0.00000 -0.16989 -0.16887 -0.10436 D37 2.21830 0.00002 0.00000 -0.15963 -0.16034 2.05796 D38 1.63735 0.00029 0.00000 -0.10085 -0.10060 1.53675 D39 -2.58430 0.00012 0.00000 -0.10648 -0.10453 -2.68883 D40 -0.55414 0.00000 0.00000 -0.10837 -0.10530 -0.65944 D41 -3.00724 0.00024 0.00000 0.10765 0.10787 -2.89937 D42 0.51884 0.00038 0.00000 0.12278 0.12231 0.64115 D43 -1.23479 0.00016 0.00000 0.09956 0.09981 -1.13498 D44 1.16408 0.00012 0.00000 0.11355 0.11425 1.27833 D45 -1.59302 0.00026 0.00000 0.12867 0.12868 -1.46434 D46 2.93653 0.00004 0.00000 0.10545 0.10619 3.04271 D47 -0.85163 0.00009 0.00000 0.11050 0.11140 -0.74022 D48 2.67446 0.00023 0.00000 0.12562 0.12584 2.80030 D49 0.92082 0.00002 0.00000 0.10241 0.10334 1.02416 D50 0.03340 -0.00019 0.00000 -0.03661 -0.03691 -0.00351 D51 -3.09607 -0.00017 0.00000 -0.04193 -0.04240 -3.13847 D52 -0.03209 0.00016 0.00000 0.02498 0.02519 -0.00690 D53 3.09356 0.00022 0.00000 0.04603 0.04629 3.13985 D54 -0.39920 0.00008 0.00000 0.16035 0.15890 -0.24029 D55 1.93444 0.00017 0.00000 0.02710 0.02592 1.96036 D56 -2.70834 0.00022 0.00000 0.03109 0.03105 -2.67730 D57 -0.02193 0.00017 0.00000 0.03475 0.03498 0.01305 D58 -1.22248 0.00014 0.00000 0.03384 0.03287 -1.18961 D59 0.41793 0.00020 0.00000 0.03782 0.03799 0.45592 D60 3.10434 0.00014 0.00000 0.04149 0.04192 -3.13692 D61 -0.58107 -0.00007 0.00000 -0.02113 -0.01965 -0.60071 D62 2.72847 -0.00008 0.00000 -0.01390 -0.01271 2.71577 D63 2.95956 -0.00001 0.00000 -0.00785 -0.00717 2.95239 D64 -0.01408 -0.00003 0.00000 -0.00062 -0.00023 -0.01431 D65 1.14383 0.00000 0.00000 0.00747 0.00640 1.15023 D66 -1.82981 -0.00001 0.00000 0.01470 0.01334 -1.81647 D67 1.10151 -0.00012 0.00000 0.05625 0.05641 1.15793 D68 -1.12543 0.00005 0.00000 0.05180 0.05309 -1.07234 D69 3.04899 0.00011 0.00000 0.04695 0.04699 3.09598 D70 -3.13686 -0.00012 0.00000 0.06684 0.06673 -3.07013 D71 0.91938 0.00004 0.00000 0.06239 0.06341 0.98279 D72 -1.18938 0.00010 0.00000 0.05754 0.05731 -1.13207 D73 -1.01234 -0.00047 0.00000 0.06259 0.06318 -0.94915 D74 3.04390 -0.00030 0.00000 0.05814 0.05986 3.10376 D75 0.93514 -0.00024 0.00000 0.05329 0.05376 0.98890 D76 0.01393 -0.00018 0.00000 -0.08105 -0.08123 -0.06730 D77 1.77855 -0.00005 0.00000 -0.05057 -0.05227 1.72629 D78 -1.85449 -0.00014 0.00000 -0.03996 -0.04082 -1.89531 D79 1.87053 -0.00011 0.00000 -0.05974 -0.05922 1.81130 D80 -2.64803 0.00002 0.00000 -0.02926 -0.03027 -2.67830 D81 0.00211 -0.00006 0.00000 -0.01864 -0.01881 -0.01670 D82 -1.75898 -0.00015 0.00000 -0.05803 -0.05714 -1.81612 D83 0.00565 -0.00002 0.00000 -0.02755 -0.02818 -0.02253 D84 2.65579 -0.00010 0.00000 -0.01694 -0.01673 2.63906 D85 -1.22504 -0.00009 0.00000 -0.11223 -0.11225 -1.33729 D86 2.46852 -0.00006 0.00000 -0.12313 -0.12366 2.34486 D87 -1.93467 -0.00023 0.00000 -0.00406 -0.00363 -1.93830 D88 1.22705 -0.00031 0.00000 -0.03064 -0.03028 1.19677 D89 0.01837 -0.00006 0.00000 -0.00321 -0.00322 0.01515 D90 -3.10310 -0.00014 0.00000 -0.02978 -0.02986 -3.13296 D91 2.70164 -0.00019 0.00000 0.00360 0.00361 2.70525 D92 -0.41982 -0.00027 0.00000 -0.02297 -0.02304 -0.44286 Item Value Threshold Converged? Maximum Force 0.002685 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.273147 0.001800 NO RMS Displacement 0.066394 0.001200 NO Predicted change in Energy=-4.657484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202108 -0.656664 0.344650 2 1 0 -2.131454 -1.222078 0.523183 3 6 0 -0.045026 -1.306558 -0.096988 4 1 0 -0.058692 -2.394813 -0.280540 5 6 0 1.298289 -0.695608 0.133435 6 1 0 1.706716 -1.108579 1.098554 7 1 0 2.011670 -1.016944 -0.672721 8 6 0 1.266315 0.823773 0.217680 9 1 0 1.549176 1.139410 1.262423 10 8 0 -2.324156 0.161987 -2.696952 11 1 0 2.040528 1.259744 -0.467399 12 1 0 -0.106042 2.493496 -0.266387 13 6 0 -1.570728 -1.015785 -2.503641 14 6 0 -0.072206 1.408937 -0.080062 15 6 0 -1.217030 0.746216 0.340576 16 1 0 -2.156054 1.296794 0.502863 17 6 0 -0.167969 -0.642554 -2.164632 18 1 0 0.656771 -1.322563 -2.392179 19 6 0 -0.109341 0.764882 -2.143706 20 1 0 0.778516 1.371238 -2.333979 21 6 0 -1.469417 1.265991 -2.492685 22 8 0 -1.971635 2.372030 -2.625488 23 8 0 -2.169635 -2.070944 -2.648561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102384 0.000000 3 C 1.398658 2.178286 0.000000 4 H 2.172424 2.513488 1.103711 0.000000 5 C 2.509605 3.491734 1.493603 2.213611 0.000000 6 H 3.038726 3.882715 2.130051 2.583208 1.126416 7 H 3.390165 4.317145 2.155306 2.517683 1.123413 8 C 2.881133 3.977898 2.521298 3.516130 1.522051 9 H 3.411415 4.435102 3.220596 4.178122 2.169066 10 O 3.343729 3.510277 3.756444 4.184328 4.676395 11 H 3.853146 4.954404 3.327559 4.218700 2.176079 12 H 3.390905 4.304788 3.804317 4.888560 3.507476 13 C 2.894411 3.085229 2.864314 3.021614 3.909980 14 C 2.392439 3.395091 2.715683 3.809054 2.520505 15 C 1.402965 2.178002 2.403942 3.404937 2.906647 16 H 2.179688 2.519074 3.404952 4.317478 4.004826 17 C 2.714064 3.378679 2.175125 2.575298 2.726507 18 H 3.374772 4.035298 2.400141 2.473990 2.680176 19 C 3.067058 3.892203 2.912739 3.668464 3.049561 20 H 3.900040 4.832865 3.585100 4.370432 3.260391 21 C 3.437809 3.965380 3.792923 4.503912 4.290056 22 O 4.311250 4.780929 4.861804 5.646320 5.264452 23 O 3.449001 3.283594 3.407164 3.188808 4.653767 6 7 8 9 10 6 H 0.000000 7 H 1.799670 0.000000 8 C 2.168842 2.176375 0.000000 9 H 2.259452 2.934032 1.127442 0.000000 10 O 5.680505 4.928162 4.671673 5.624474 0.000000 11 H 2.858775 2.286110 1.121967 1.802274 5.022594 12 H 4.257241 4.119830 2.214872 2.628793 4.032818 13 C 4.870941 4.023164 4.340320 5.344334 1.411443 14 C 3.300240 3.252489 1.490874 2.122213 3.670733 15 C 3.544444 3.815758 2.487594 2.942159 3.285366 16 H 4.589298 4.909715 3.466653 3.785555 3.399245 17 C 3.792098 2.667732 3.143676 4.227137 2.362159 18 H 3.651492 2.210360 3.433608 4.495977 3.344055 19 C 4.161750 3.136461 2.733503 3.806923 2.361138 20 H 4.335128 3.159725 2.654926 3.685345 3.349718 21 C 5.350085 4.543351 3.876321 4.819623 1.411074 22 O 6.285968 5.582577 4.578758 5.388071 2.239122 23 O 5.476597 4.743223 5.329209 6.279468 2.238794 11 12 13 14 15 11 H 0.000000 12 H 2.484011 0.000000 13 C 4.729216 4.411992 0.000000 14 C 2.153122 1.100968 3.741468 0.000000 15 C 3.395323 2.157704 3.364420 1.388077 0.000000 16 H 4.307445 2.495273 3.837929 2.166748 1.100563 17 C 3.372951 3.666331 1.490625 2.926297 3.050455 18 H 3.505406 4.434319 2.251286 3.652175 3.906267 19 C 2.770709 2.551949 2.331519 2.162131 2.720106 20 H 2.255931 2.513333 3.353448 2.409417 3.395011 21 C 4.052350 2.884782 2.284051 2.791663 2.891580 22 O 4.689560 3.010075 3.413629 3.318821 3.465578 23 O 5.794516 5.546826 1.221904 4.806866 4.216489 16 17 18 19 20 16 H 0.000000 17 C 3.850855 0.000000 18 H 4.811890 1.092880 0.000000 19 C 3.387667 1.408811 2.237430 0.000000 20 H 4.082268 2.231562 2.697179 1.091861 0.000000 21 C 3.073390 2.333223 3.351327 1.490874 2.255985 22 O 3.313114 3.543065 4.540150 2.506627 2.941069 23 O 4.612301 2.506222 2.935026 3.541411 4.543035 21 22 23 21 C 0.000000 22 O 1.221957 0.000000 23 O 3.413171 4.447443 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864150 0.760661 1.417738 2 1 0 -0.381496 1.355534 2.210468 3 6 0 -1.332505 1.373199 0.250826 4 1 0 -1.211389 2.461349 0.111403 5 6 0 -2.395181 0.719521 -0.570318 6 1 0 -3.391911 1.119120 -0.230226 7 1 0 -2.288162 1.017911 -1.648078 8 6 0 -2.402880 -0.798064 -0.454057 9 1 0 -3.357921 -1.122683 0.049573 10 8 0 2.155266 -0.021385 0.212726 11 1 0 -2.409840 -1.258550 -1.477147 12 1 0 -1.083985 -2.422937 0.271173 13 6 0 1.479003 1.131637 -0.240461 14 6 0 -1.267831 -1.340033 0.346341 15 6 0 -0.820682 -0.641021 1.459084 16 1 0 -0.295329 -1.161256 2.274313 17 6 0 0.290943 0.713642 -1.037805 18 1 0 -0.111982 1.366907 -1.815804 19 6 0 0.266459 -0.694951 -1.033744 20 1 0 -0.178666 -1.329416 -1.802821 21 6 0 1.452041 -1.152215 -0.253995 22 8 0 1.912690 -2.241591 0.052996 23 8 0 1.966966 2.205447 0.078715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2529447 0.8597257 0.6519327 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4987251490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009400 -0.000846 0.003010 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511447742545E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005569448 -0.000215685 -0.003355599 2 1 0.001481271 0.000750035 -0.000052559 3 6 -0.004535088 0.004015476 0.003856994 4 1 -0.000272827 0.001384865 0.000245296 5 6 -0.002207897 -0.001166651 -0.000167939 6 1 -0.000841725 -0.000062673 -0.000294009 7 1 -0.000505557 -0.000301096 0.000307918 8 6 0.000567599 0.000643768 -0.000196881 9 1 -0.000380142 0.000123631 -0.000754592 10 8 0.002006256 -0.000259110 0.000496870 11 1 0.000049891 0.000141669 -0.000138920 12 1 0.000675987 0.001202905 -0.000289235 13 6 -0.001005855 0.000164736 -0.000426172 14 6 0.004072756 0.001952138 0.001670838 15 6 -0.002605671 -0.007551395 0.000250190 16 1 -0.000354133 -0.000791280 0.000309434 17 6 -0.001498399 0.002511461 -0.000214933 18 1 -0.000144597 0.000091646 0.000280894 19 6 -0.002458329 -0.002752430 -0.002537998 20 1 0.000188637 0.000675060 0.000165628 21 6 -0.000844600 -0.000550542 0.000898717 22 8 0.001423844 -0.003436124 -0.000234566 23 8 0.001619131 0.003429597 0.000180624 ------------------------------------------------------------------- Cartesian Forces: Max 0.007551395 RMS 0.001950962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008112430 RMS 0.001127189 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 23 24 25 29 31 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 --- -0.05437 0.00065 0.00318 0.00843 0.01301 Eigenvalues --- 0.01433 0.01759 0.01943 0.02205 0.02818 Eigenvalues --- 0.03158 0.03277 0.03415 0.03759 0.03842 Eigenvalues --- 0.04099 0.04567 0.05015 0.05097 0.05634 Eigenvalues --- 0.06249 0.06569 0.07158 0.07484 0.07676 Eigenvalues --- 0.08436 0.09006 0.09318 0.09653 0.10374 Eigenvalues --- 0.10975 0.11439 0.13094 0.14509 0.15676 Eigenvalues --- 0.15895 0.18742 0.21227 0.24998 0.25085 Eigenvalues --- 0.26184 0.27779 0.29798 0.30650 0.31321 Eigenvalues --- 0.31437 0.31540 0.32030 0.32690 0.32731 Eigenvalues --- 0.32936 0.33055 0.34064 0.34090 0.34437 Eigenvalues --- 0.36643 0.39120 0.42255 0.44493 0.53331 Eigenvalues --- 0.57417 0.96212 1.016281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D84 D80 D91 1 0.49013 0.48388 0.18444 -0.18341 0.16311 D56 D2 D59 D62 D86 1 -0.16286 -0.14424 -0.13994 0.13602 -0.13423 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00288 0.00032 0.00155 -0.05437 2 R2 0.05548 -0.09216 -0.00033 0.00065 3 R3 -0.03541 0.07125 -0.00035 0.00318 4 R4 0.00659 -0.00581 -0.00003 0.00843 5 R5 0.02594 -0.02708 -0.00022 0.01301 6 R6 -0.27686 0.49013 0.00007 0.01433 7 R7 -0.00279 0.00699 0.00008 0.01759 8 R8 -0.00166 0.00374 -0.00021 0.01943 9 R9 0.00851 0.01444 0.00029 0.02205 10 R10 -0.00231 0.00237 0.00018 0.02818 11 R11 0.00106 0.00245 0.00013 0.03158 12 R12 0.01484 -0.01797 -0.00018 0.03277 13 R13 0.00036 -0.01329 -0.00010 0.03415 14 R14 0.00020 -0.01366 -0.00009 0.03759 15 R15 0.31807 0.05070 0.00050 0.03842 16 R16 0.00704 -0.00894 0.00053 0.04099 17 R17 0.00498 -0.02189 -0.00020 0.04567 18 R18 0.00042 -0.01041 -0.00031 0.05015 19 R19 0.05535 -0.12434 -0.00052 0.05097 20 R20 -0.24895 0.48388 0.00086 0.05634 21 R21 -0.00257 -0.00301 0.00023 0.06249 22 R22 0.01196 -0.01073 0.00011 0.06569 23 R23 0.05832 -0.11352 -0.00034 0.07158 24 R24 0.00358 -0.00668 -0.00002 0.07484 25 R25 0.00451 -0.01893 0.00028 0.07676 26 R26 0.00042 -0.00946 0.00086 0.08436 27 A1 -0.00650 0.00459 0.00030 0.09006 28 A2 0.02745 -0.03204 0.00122 0.09318 29 A3 -0.01834 0.02494 -0.00065 0.09653 30 A4 -0.01642 0.01696 -0.00033 0.10374 31 A5 -0.04510 0.01760 -0.00005 0.10975 32 A6 0.07884 -0.06920 -0.00030 0.11439 33 A7 0.00215 0.01502 0.00017 0.13094 34 A8 0.01641 -0.02535 0.00096 0.14509 35 A9 0.06331 -0.03798 -0.00056 0.15676 36 A10 0.00603 -0.02001 0.00057 0.15895 37 A11 -0.00327 0.01028 0.00170 0.18742 38 A12 -0.01376 0.01428 0.00002 0.21227 39 A13 0.00448 -0.01273 0.00005 0.24998 40 A14 -0.00052 -0.00388 -0.00011 0.25085 41 A15 0.00818 0.00955 0.00215 0.26184 42 A16 0.00129 -0.00941 0.00014 0.27779 43 A17 0.02347 -0.00781 0.00112 0.29798 44 A18 -0.02608 0.02197 0.00043 0.30650 45 A19 -0.00166 -0.00466 -0.00002 0.31321 46 A20 0.01046 -0.00578 0.00013 0.31437 47 A21 -0.00632 0.00390 -0.00036 0.31540 48 A22 0.00895 -0.01290 0.00186 0.32030 49 A23 -0.07982 0.05079 -0.00004 0.32690 50 A24 0.00444 -0.00907 0.00136 0.32731 51 A25 -0.00096 0.00471 -0.00070 0.32936 52 A26 -0.00351 0.00451 0.00087 0.33055 53 A27 -0.00094 0.01806 0.00061 0.34064 54 A28 -0.05063 0.02511 -0.00063 0.34090 55 A29 0.08187 -0.04270 -0.00040 0.34437 56 A30 -0.01635 0.01195 0.00690 0.36643 57 A31 0.02362 -0.03590 -0.00428 0.39120 58 A32 0.06388 -0.05832 -0.00035 0.42255 59 A33 -0.01998 0.02702 -0.00093 0.44493 60 A34 0.02800 -0.02669 -0.00825 0.53331 61 A35 -0.00527 -0.00141 -0.00441 0.57417 62 A36 0.07924 -0.05279 -0.00002 0.96212 63 A37 0.10359 -0.10754 -0.00586 1.01628 64 A38 -0.00268 -0.00867 0.000001000.00000 65 A39 -0.02840 0.02300 0.000001000.00000 66 A40 -0.00925 0.01640 0.000001000.00000 67 A41 -0.05238 0.04589 0.000001000.00000 68 A42 0.01008 -0.01532 0.000001000.00000 69 A43 0.09907 -0.09158 0.000001000.00000 70 A44 0.07246 -0.06312 0.000001000.00000 71 A45 -0.06338 0.04512 0.000001000.00000 72 A46 -0.00804 0.01459 0.000001000.00000 73 A47 -0.01801 0.02454 0.000001000.00000 74 A48 -0.07109 0.06817 0.000001000.00000 75 A49 0.00395 -0.00897 0.000001000.00000 76 A50 -0.00067 0.00469 0.000001000.00000 77 A51 -0.00325 0.00400 0.000001000.00000 78 D1 0.00141 0.00767 0.000001000.00000 79 D2 0.17897 -0.14424 0.000001000.00000 80 D3 0.06559 -0.06096 0.000001000.00000 81 D4 -0.01763 0.02654 0.000001000.00000 82 D5 0.15993 -0.12538 0.000001000.00000 83 D6 0.04655 -0.04210 0.000001000.00000 84 D7 -0.03189 0.01243 0.000001000.00000 85 D8 -0.01493 0.00547 0.000001000.00000 86 D9 -0.01657 -0.00243 0.000001000.00000 87 D10 0.00039 -0.00939 0.000001000.00000 88 D11 -0.12387 0.11502 0.000001000.00000 89 D12 -0.11690 0.09413 0.000001000.00000 90 D13 -0.11866 0.12482 0.000001000.00000 91 D14 0.05044 -0.03157 0.000001000.00000 92 D15 0.05741 -0.05246 0.000001000.00000 93 D16 0.05565 -0.02177 0.000001000.00000 94 D17 -0.00097 0.01395 0.000001000.00000 95 D18 0.00600 -0.00694 0.000001000.00000 96 D19 0.00424 0.02375 0.000001000.00000 97 D20 -0.03719 0.02326 0.000001000.00000 98 D21 -0.03576 0.02615 0.000001000.00000 99 D22 -0.01629 0.01708 0.000001000.00000 100 D23 -0.03179 0.01874 0.000001000.00000 101 D24 -0.03036 0.02163 0.000001000.00000 102 D25 -0.01089 0.01256 0.000001000.00000 103 D26 -0.01445 0.02260 0.000001000.00000 104 D27 -0.01303 0.02549 0.000001000.00000 105 D28 0.00645 0.01642 0.000001000.00000 106 D29 -0.04943 -0.00128 0.000001000.00000 107 D30 -0.03748 -0.01668 0.000001000.00000 108 D31 -0.04674 -0.00157 0.000001000.00000 109 D32 -0.04773 0.01755 0.000001000.00000 110 D33 -0.03579 0.00215 0.000001000.00000 111 D34 -0.04505 0.01727 0.000001000.00000 112 D35 -0.05739 0.02971 0.000001000.00000 113 D36 -0.04545 0.01431 0.000001000.00000 114 D37 -0.05471 0.02942 0.000001000.00000 115 D38 -0.04911 -0.01580 0.000001000.00000 116 D39 -0.03617 -0.03371 0.000001000.00000 117 D40 -0.02797 -0.04114 0.000001000.00000 118 D41 0.00572 0.02744 0.000001000.00000 119 D42 0.18846 -0.12077 0.000001000.00000 120 D43 0.07559 -0.03243 0.000001000.00000 121 D44 0.01313 0.02956 0.000001000.00000 122 D45 0.19587 -0.11865 0.000001000.00000 123 D46 0.08299 -0.03031 0.000001000.00000 124 D47 0.01258 0.03628 0.000001000.00000 125 D48 0.19532 -0.11193 0.000001000.00000 126 D49 0.08245 -0.02359 0.000001000.00000 127 D50 -0.00484 -0.02645 0.000001000.00000 128 D51 -0.00121 -0.04460 0.000001000.00000 129 D52 0.00615 0.02668 0.000001000.00000 130 D53 -0.00017 0.07136 0.000001000.00000 131 D54 0.15345 -0.05741 0.000001000.00000 132 D55 0.02753 -0.00905 0.000001000.00000 133 D56 0.19135 -0.16286 0.000001000.00000 134 D57 0.00131 0.01649 0.000001000.00000 135 D58 0.02297 0.01387 0.000001000.00000 136 D59 0.18678 -0.13994 0.000001000.00000 137 D60 -0.00325 0.03941 0.000001000.00000 138 D61 -0.16159 0.12642 0.000001000.00000 139 D62 -0.18203 0.13602 0.000001000.00000 140 D63 0.02374 -0.02800 0.000001000.00000 141 D64 0.00329 -0.01840 0.000001000.00000 142 D65 -0.03930 0.04733 0.000001000.00000 143 D66 -0.05974 0.05693 0.000001000.00000 144 D67 -0.01398 0.01498 0.000001000.00000 145 D68 0.01180 0.00712 0.000001000.00000 146 D69 0.00951 0.00096 0.000001000.00000 147 D70 0.00521 0.01891 0.000001000.00000 148 D71 0.03099 0.01105 0.000001000.00000 149 D72 0.02870 0.00490 0.000001000.00000 150 D73 0.00909 0.00887 0.000001000.00000 151 D74 0.03486 0.00102 0.000001000.00000 152 D75 0.03258 -0.00514 0.000001000.00000 153 D76 0.00074 -0.01532 0.000001000.00000 154 D77 0.10917 -0.12721 0.000001000.00000 155 D78 -0.08169 0.05593 0.000001000.00000 156 D79 0.08491 -0.07152 0.000001000.00000 157 D80 0.19334 -0.18341 0.000001000.00000 158 D81 0.00249 -0.00027 0.000001000.00000 159 D82 -0.11060 0.11319 0.000001000.00000 160 D83 -0.00217 0.00130 0.000001000.00000 161 D84 -0.19303 0.18444 0.000001000.00000 162 D85 -0.15148 0.07076 0.000001000.00000 163 D86 0.06356 -0.13423 0.000001000.00000 164 D87 -0.04230 0.02094 0.000001000.00000 165 D88 -0.03429 -0.03551 0.000001000.00000 166 D89 -0.00545 -0.01615 0.000001000.00000 167 D90 0.00255 -0.07259 0.000001000.00000 168 D91 -0.20021 0.16311 0.000001000.00000 169 D92 -0.19221 0.10667 0.000001000.00000 RFO step: Lambda0=4.442987961D-05 Lambda=-6.46102600D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02286572 RMS(Int)= 0.00035599 Iteration 2 RMS(Cart)= 0.00043144 RMS(Int)= 0.00010610 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08320 -0.00164 0.00000 -0.00392 -0.00392 2.07928 R2 2.64308 -0.00811 0.00000 -0.01449 -0.01442 2.62866 R3 2.65122 -0.00453 0.00000 -0.01171 -0.01163 2.63958 R4 2.08571 -0.00140 0.00000 -0.00319 -0.00319 2.08252 R5 2.82250 -0.00260 0.00000 -0.00587 -0.00586 2.81664 R6 4.11039 0.00044 0.00000 -0.01973 -0.01975 4.09064 R7 2.12862 -0.00053 0.00000 -0.00095 -0.00095 2.12767 R8 2.12294 -0.00046 0.00000 -0.00154 -0.00154 2.12141 R9 2.87626 0.00005 0.00000 0.00260 0.00260 2.87886 R10 2.13056 -0.00076 0.00000 -0.00220 -0.00220 2.12835 R11 2.12021 0.00019 0.00000 0.00092 0.00097 2.12118 R12 2.81734 -0.00184 0.00000 -0.00043 -0.00056 2.81678 R13 2.66724 -0.00311 0.00000 -0.00476 -0.00474 2.66250 R14 2.66654 -0.00278 0.00000 -0.00405 -0.00402 2.66252 R15 4.26309 0.00054 0.00000 -0.04365 -0.04356 4.21953 R16 2.08053 0.00121 0.00000 0.00340 0.00340 2.08393 R17 2.81687 -0.00170 0.00000 -0.00238 -0.00240 2.81447 R18 2.30906 -0.00378 0.00000 -0.00274 -0.00274 2.30633 R19 2.62309 0.00378 0.00000 0.01269 0.01270 2.63578 R20 4.08584 0.00051 0.00000 -0.00233 -0.00237 4.08346 R21 2.07976 -0.00005 0.00000 0.00013 0.00013 2.07989 R22 2.06524 -0.00022 0.00000 0.00016 0.00016 2.06540 R23 2.66227 -0.00316 0.00000 -0.00052 -0.00062 2.66165 R24 2.06332 0.00072 0.00000 0.00222 0.00218 2.06550 R25 2.81734 -0.00204 0.00000 -0.00369 -0.00369 2.81365 R26 2.30916 -0.00367 0.00000 -0.00275 -0.00275 2.30642 A1 2.10626 -0.00087 0.00000 -0.00021 -0.00019 2.10607 A2 2.09945 -0.00072 0.00000 0.00104 0.00106 2.10051 A3 2.06293 0.00165 0.00000 0.00106 0.00096 2.06389 A4 2.09488 -0.00060 0.00000 -0.00254 -0.00254 2.09233 A5 2.10048 0.00086 0.00000 -0.00220 -0.00233 2.09815 A6 1.68258 0.00031 0.00000 0.00390 0.00399 1.68657 A7 2.02652 -0.00029 0.00000 0.00085 0.00093 2.02745 A8 1.71349 -0.00001 0.00000 -0.00121 -0.00115 1.71234 A9 1.64348 -0.00022 0.00000 0.00783 0.00763 1.65110 A10 1.88423 -0.00067 0.00000 -0.00718 -0.00700 1.87723 A11 1.92134 -0.00040 0.00000 -0.00233 -0.00223 1.91911 A12 1.98010 0.00062 0.00000 0.00338 0.00289 1.98299 A13 1.85430 0.00021 0.00000 0.00228 0.00219 1.85650 A14 1.90305 0.00015 0.00000 0.00124 0.00141 1.90446 A15 1.91622 0.00006 0.00000 0.00243 0.00256 1.91878 A16 1.90232 0.00023 0.00000 0.00097 0.00107 1.90340 A17 1.91729 0.00103 0.00000 0.00405 0.00428 1.92157 A18 1.98189 -0.00141 0.00000 -0.00193 -0.00229 1.97960 A19 1.85866 -0.00011 0.00000 -0.00074 -0.00079 1.85788 A20 1.87594 0.00020 0.00000 -0.00151 -0.00136 1.87458 A21 1.92311 0.00012 0.00000 -0.00090 -0.00096 1.92216 A22 1.88566 -0.00082 0.00000 -0.00121 -0.00121 1.88445 A23 1.70964 -0.00011 0.00000 0.02045 0.02014 1.72978 A24 1.90133 0.00058 0.00000 0.00148 0.00143 1.90276 A25 2.02940 -0.00067 0.00000 -0.00151 -0.00148 2.02791 A26 2.35243 0.00010 0.00000 0.00002 0.00005 2.35248 A27 2.03537 -0.00017 0.00000 -0.00342 -0.00339 2.03198 A28 2.08583 -0.00096 0.00000 0.00191 0.00182 2.08765 A29 1.66003 0.00056 0.00000 -0.00540 -0.00565 1.65438 A30 2.09008 0.00131 0.00000 0.00467 0.00471 2.09479 A31 1.70256 -0.00003 0.00000 0.00471 0.00482 1.70738 A32 1.70404 -0.00101 0.00000 -0.00718 -0.00710 1.69694 A33 2.05954 -0.00043 0.00000 0.00309 0.00295 2.06249 A34 2.10469 -0.00071 0.00000 -0.00502 -0.00495 2.09974 A35 2.10544 0.00114 0.00000 0.00282 0.00288 2.10833 A36 1.76496 -0.00007 0.00000 -0.00445 -0.00434 1.76062 A37 1.53611 0.00006 0.00000 0.00535 0.00543 1.54154 A38 1.86346 0.00017 0.00000 0.00728 0.00707 1.87053 A39 2.10252 -0.00004 0.00000 -0.00063 -0.00064 2.10188 A40 1.86783 -0.00011 0.00000 -0.00083 -0.00081 1.86702 A41 2.20595 0.00007 0.00000 -0.00292 -0.00296 2.20298 A42 1.88860 -0.00036 0.00000 -0.00488 -0.00501 1.88359 A43 1.55773 -0.00043 0.00000 -0.00361 -0.00361 1.55412 A44 1.71021 0.00068 0.00000 0.01675 0.01688 1.72708 A45 2.19697 0.00057 0.00000 0.00148 0.00138 2.19836 A46 1.86957 -0.00055 0.00000 -0.00156 -0.00156 1.86801 A47 2.11107 0.00009 0.00000 -0.00329 -0.00319 2.10787 A48 1.85799 -0.00002 0.00000 -0.01174 -0.01226 1.84573 A49 1.90023 0.00091 0.00000 0.00230 0.00226 1.90249 A50 2.03027 -0.00076 0.00000 -0.00195 -0.00197 2.02831 A51 2.35267 -0.00015 0.00000 -0.00028 -0.00029 2.35237 D1 0.01112 0.00010 0.00000 0.00651 0.00649 0.01762 D2 -2.74725 0.00023 0.00000 0.01800 0.01788 -2.72937 D3 1.81417 0.00013 0.00000 0.00686 0.00696 1.82113 D4 -2.94859 -0.00023 0.00000 -0.00527 -0.00533 -2.95391 D5 0.57622 -0.00010 0.00000 0.00622 0.00606 0.58228 D6 -1.14554 -0.00020 0.00000 -0.00492 -0.00486 -1.15040 D7 -2.97984 -0.00011 0.00000 0.00069 0.00066 -2.97918 D8 -0.01306 0.00001 0.00000 0.00671 0.00671 -0.00634 D9 -0.01939 0.00020 0.00000 0.01229 0.01230 -0.00709 D10 2.94739 0.00032 0.00000 0.01831 0.01836 2.96575 D11 1.62441 -0.00016 0.00000 -0.04382 -0.04382 1.58059 D12 -2.64172 -0.00049 0.00000 -0.04637 -0.04629 -2.68800 D13 -0.48664 -0.00027 0.00000 -0.04251 -0.04254 -0.52918 D14 -1.14836 0.00005 0.00000 -0.03208 -0.03214 -1.18050 D15 0.86870 -0.00029 0.00000 -0.03463 -0.03460 0.83410 D16 3.02377 -0.00006 0.00000 -0.03077 -0.03085 2.99292 D17 -2.91488 0.00022 0.00000 -0.03488 -0.03493 -2.94982 D18 -0.89782 -0.00011 0.00000 -0.03743 -0.03740 -0.93522 D19 1.25725 0.00011 0.00000 -0.03358 -0.03365 1.22360 D20 -0.89244 0.00044 0.00000 -0.02032 -0.02033 -0.91277 D21 -2.99867 0.00047 0.00000 -0.02045 -0.02046 -3.01913 D22 1.05821 0.00035 0.00000 -0.02061 -0.02064 1.03757 D23 1.23091 -0.00010 0.00000 -0.02229 -0.02227 1.20864 D24 -0.87532 -0.00008 0.00000 -0.02242 -0.02240 -0.89772 D25 -3.10163 -0.00020 0.00000 -0.02258 -0.02258 -3.12421 D26 -3.00769 -0.00044 0.00000 -0.02005 -0.01997 -3.02766 D27 1.16927 -0.00041 0.00000 -0.02018 -0.02010 1.14916 D28 -1.05704 -0.00054 0.00000 -0.02034 -0.02028 -1.07732 D29 1.99063 -0.00046 0.00000 0.05221 0.05225 2.04289 D30 -2.26223 0.00012 0.00000 0.05415 0.05434 -2.20789 D31 -0.09992 0.00004 0.00000 0.05469 0.05470 -0.04522 D32 -0.10979 -0.00012 0.00000 0.05825 0.05827 -0.05152 D33 1.92053 0.00046 0.00000 0.06020 0.06036 1.98089 D34 -2.20034 0.00038 0.00000 0.06073 0.06072 -2.13962 D35 -2.13467 -0.00048 0.00000 0.05344 0.05338 -2.08129 D36 -0.10436 0.00009 0.00000 0.05539 0.05547 -0.04888 D37 2.05796 0.00002 0.00000 0.05592 0.05583 2.11379 D38 1.53675 -0.00088 0.00000 0.03005 0.02994 1.56669 D39 -2.68883 -0.00012 0.00000 0.03291 0.03303 -2.65580 D40 -0.65944 0.00011 0.00000 0.03026 0.03050 -0.62894 D41 -2.89937 -0.00052 0.00000 -0.03513 -0.03504 -2.93441 D42 0.64115 -0.00134 0.00000 -0.04449 -0.04447 0.59669 D43 -1.13498 -0.00030 0.00000 -0.03329 -0.03319 -1.16817 D44 1.27833 -0.00007 0.00000 -0.03410 -0.03403 1.24430 D45 -1.46434 -0.00089 0.00000 -0.04346 -0.04345 -1.50779 D46 3.04271 0.00016 0.00000 -0.03226 -0.03217 3.01055 D47 -0.74022 -0.00011 0.00000 -0.03190 -0.03183 -0.77206 D48 2.80030 -0.00092 0.00000 -0.04127 -0.04126 2.75904 D49 1.02416 0.00012 0.00000 -0.03006 -0.02998 0.99419 D50 -0.00351 0.00000 0.00000 0.00727 0.00724 0.00373 D51 -3.13847 0.00003 0.00000 0.00805 0.00800 -3.13047 D52 -0.00690 0.00015 0.00000 -0.00118 -0.00114 -0.00805 D53 3.13985 -0.00011 0.00000 -0.01116 -0.01111 3.12874 D54 -0.24029 -0.00026 0.00000 -0.04792 -0.04801 -0.28830 D55 1.96036 -0.00004 0.00000 -0.00496 -0.00511 1.95525 D56 -2.67730 -0.00002 0.00000 -0.00146 -0.00146 -2.67876 D57 0.01305 -0.00016 0.00000 -0.01086 -0.01084 0.00221 D58 -1.18961 -0.00007 0.00000 -0.00595 -0.00608 -1.19569 D59 0.45592 -0.00005 0.00000 -0.00246 -0.00243 0.45349 D60 -3.13692 -0.00019 0.00000 -0.01186 -0.01181 3.13446 D61 -0.60071 0.00018 0.00000 0.00547 0.00568 -0.59503 D62 2.71577 0.00025 0.00000 0.00027 0.00041 2.71618 D63 2.95239 -0.00030 0.00000 -0.00231 -0.00220 2.95019 D64 -0.01431 -0.00023 0.00000 -0.00751 -0.00747 -0.02179 D65 1.15023 0.00000 0.00000 -0.00471 -0.00477 1.14546 D66 -1.81647 0.00007 0.00000 -0.00991 -0.01004 -1.82651 D67 1.15793 0.00022 0.00000 -0.01895 -0.01894 1.13899 D68 -1.07234 -0.00014 0.00000 -0.01792 -0.01781 -1.09015 D69 3.09598 -0.00020 0.00000 -0.01519 -0.01520 3.08078 D70 -3.07013 0.00016 0.00000 -0.02271 -0.02271 -3.09284 D71 0.98279 -0.00020 0.00000 -0.02168 -0.02158 0.96121 D72 -1.13207 -0.00027 0.00000 -0.01895 -0.01897 -1.15104 D73 -0.94915 0.00127 0.00000 -0.01846 -0.01839 -0.96754 D74 3.10376 0.00091 0.00000 -0.01743 -0.01726 3.08651 D75 0.98890 0.00085 0.00000 -0.01470 -0.01465 0.97425 D76 -0.06730 0.00069 0.00000 0.02840 0.02841 -0.03889 D77 1.72629 0.00011 0.00000 0.02034 0.02020 1.74648 D78 -1.89531 0.00031 0.00000 0.01214 0.01207 -1.88323 D79 1.81130 0.00064 0.00000 0.02608 0.02614 1.83744 D80 -2.67830 0.00005 0.00000 0.01803 0.01793 -2.66037 D81 -0.01670 0.00025 0.00000 0.00982 0.00980 -0.00690 D82 -1.81612 0.00045 0.00000 0.01678 0.01689 -1.79923 D83 -0.02253 -0.00013 0.00000 0.00872 0.00868 -0.01385 D84 2.63906 0.00007 0.00000 0.00052 0.00055 2.63962 D85 -1.33729 0.00034 0.00000 0.03475 0.03482 -1.30247 D86 2.34486 0.00024 0.00000 0.04331 0.04332 2.38818 D87 -1.93830 0.00004 0.00000 -0.00647 -0.00641 -1.94472 D88 1.19677 0.00036 0.00000 0.00613 0.00618 1.20296 D89 0.01515 -0.00025 0.00000 -0.00568 -0.00569 0.00946 D90 -3.13296 0.00008 0.00000 0.00693 0.00691 -3.12605 D91 2.70525 0.00012 0.00000 -0.01184 -0.01183 2.69342 D92 -0.44286 0.00044 0.00000 0.00076 0.00077 -0.44209 Item Value Threshold Converged? Maximum Force 0.008112 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.094801 0.001800 NO RMS Displacement 0.022849 0.001200 NO Predicted change in Energy=-3.267632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204132 -0.651818 0.336364 2 1 0 -2.133435 -1.213643 0.513633 3 6 0 -0.055565 -1.301102 -0.104290 4 1 0 -0.077158 -2.386334 -0.294711 5 6 0 1.286883 -0.704715 0.148199 6 1 0 1.656549 -1.105101 1.133451 7 1 0 2.015255 -1.057241 -0.629895 8 6 0 1.278391 0.817807 0.199947 9 1 0 1.592274 1.152546 1.228502 10 8 0 -2.324280 0.145237 -2.699199 11 1 0 2.038167 1.232282 -0.514833 12 1 0 -0.087942 2.500838 -0.248861 13 6 0 -1.553886 -1.019445 -2.511847 14 6 0 -0.060860 1.412496 -0.073136 15 6 0 -1.210478 0.744919 0.348973 16 1 0 -2.146666 1.294453 0.530491 17 6 0 -0.160761 -0.628372 -2.159085 18 1 0 0.675517 -1.294404 -2.386268 19 6 0 -0.121664 0.779416 -2.138298 20 1 0 0.756217 1.400051 -2.335328 21 6 0 -1.487374 1.258752 -2.487525 22 8 0 -2.004088 2.355700 -2.626608 23 8 0 -2.134474 -2.080911 -2.672232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100307 0.000000 3 C 1.391026 2.169567 0.000000 4 H 2.162608 2.501379 1.102023 0.000000 5 C 2.498672 3.477229 1.490501 2.210117 0.000000 6 H 3.004049 3.841866 2.121733 2.585912 1.125915 7 H 3.385628 4.306245 2.150354 2.501406 1.122600 8 C 2.888135 3.983182 2.522256 3.514074 1.523425 9 H 3.445508 4.471107 3.242237 4.198911 2.170193 10 O 3.332367 3.493603 3.737983 4.152105 4.676600 11 H 3.845369 4.943940 3.312143 4.197312 2.180824 12 H 3.395232 4.308457 3.804825 4.887398 3.510466 13 C 2.893058 3.086603 2.849672 2.994128 3.904468 14 C 2.395026 3.396537 2.713782 3.805321 2.519520 15 C 1.396808 2.171388 2.392797 3.391679 2.894574 16 H 2.171181 2.508187 3.393016 4.302559 3.991501 17 C 2.704892 3.373041 2.164674 2.563847 2.724896 18 H 3.370270 4.038088 2.396236 2.476579 2.673017 19 C 3.056816 3.879722 2.910347 3.663710 3.068342 20 H 3.897572 4.826806 3.596213 4.381249 3.298416 21 C 3.421235 3.941710 3.779251 4.481495 4.301017 22 O 4.297010 4.755844 4.850880 5.624739 5.281684 23 O 3.458251 3.301801 3.394745 3.158867 4.642675 6 7 8 9 10 6 H 0.000000 7 H 1.800097 0.000000 8 C 2.170716 2.178856 0.000000 9 H 2.260562 2.918170 1.126276 0.000000 10 O 5.665646 4.955758 4.672969 5.637455 0.000000 11 H 2.885452 2.292526 1.122479 1.801220 4.998406 12 H 4.237550 4.150728 2.213795 2.612206 4.068687 13 C 4.858233 4.035088 4.330256 5.348465 1.408933 14 C 3.277749 3.274115 1.490578 2.120068 3.691236 15 C 3.501117 3.822475 2.494391 2.965661 3.300231 16 H 4.537165 4.919202 3.473826 3.806183 3.432657 17 C 3.790868 2.693955 3.118914 4.209578 2.360299 18 H 3.658781 2.221708 3.393140 4.460333 3.342047 19 C 4.173463 3.196093 2.725623 3.796335 2.359727 20 H 4.372506 3.245298 2.653167 3.668942 3.346105 21 C 5.346356 4.591625 3.881545 4.827460 1.408948 22 O 6.286132 5.638275 4.596651 5.407705 2.234712 23 O 5.459605 4.737013 5.319739 6.289644 2.234388 11 12 13 14 15 11 H 0.000000 12 H 2.490043 0.000000 13 C 4.686276 4.434240 0.000000 14 C 2.152553 1.102770 3.753768 0.000000 15 C 3.396671 2.168119 3.378639 1.394796 0.000000 16 H 4.313861 2.510199 3.867988 2.174601 1.100629 17 C 3.316758 3.666908 1.489355 2.919984 3.046013 18 H 3.426839 4.422130 2.249802 3.635950 3.898379 19 C 2.739635 2.556247 2.329528 2.160875 2.715368 20 H 2.232878 2.505530 3.349880 2.405261 3.391542 21 C 4.040007 2.917670 2.279298 2.808532 2.895931 22 O 4.696966 3.057182 3.406972 3.344547 3.475416 23 O 5.748264 5.572561 1.220456 4.822765 4.238722 16 17 18 19 20 16 H 0.000000 17 C 3.856799 0.000000 18 H 4.813977 1.092964 0.000000 19 C 3.389444 1.408485 2.235557 0.000000 20 H 4.080539 2.233027 2.696144 1.093015 0.000000 21 C 3.089394 2.330025 3.347679 1.488921 2.253182 22 O 3.333744 3.538520 4.534457 2.503325 2.935540 23 O 4.653027 2.503743 2.931965 3.538073 4.537255 21 22 23 21 C 0.000000 22 O 1.220504 0.000000 23 O 3.406788 4.438760 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858885 0.740041 1.421500 2 1 0 -0.375625 1.322107 2.220458 3 6 0 -1.319112 1.365235 0.267257 4 1 0 -1.185400 2.451782 0.140796 5 6 0 -2.397483 0.736545 -0.547272 6 1 0 -3.382665 1.122470 -0.162353 7 1 0 -2.319508 1.076755 -1.614234 8 6 0 -2.399721 -0.785654 -0.486222 9 1 0 -3.364738 -1.133615 -0.021289 10 8 0 2.155123 -0.013016 0.215958 11 1 0 -2.374426 -1.213326 -1.523727 12 1 0 -1.114764 -2.434025 0.243605 13 6 0 1.474895 1.132450 -0.242614 14 6 0 -1.284569 -1.347654 0.327666 15 6 0 -0.836135 -0.656228 1.452962 16 1 0 -0.329262 -1.185071 2.274417 17 6 0 0.284194 0.707255 -1.029773 18 1 0 -0.123989 1.355138 -1.809646 19 6 0 0.270532 -0.701160 -1.026251 20 1 0 -0.162337 -1.340715 -1.799734 21 6 0 1.457490 -1.146779 -0.245584 22 8 0 1.929939 -2.230669 0.057080 23 8 0 1.963123 2.207960 0.064673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570375 0.8589346 0.6517438 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6760528270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002653 0.000510 -0.000226 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514468761189E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001244050 0.000752706 0.000441821 2 1 -0.000348917 -0.000071113 0.000083031 3 6 0.001546909 -0.001004796 -0.000634327 4 1 0.000109386 -0.000345947 -0.000126020 5 6 0.000357702 0.000226664 -0.000045535 6 1 -0.000090495 0.000118280 0.000118034 7 1 0.000112780 0.000043538 0.000042321 8 6 -0.000165514 -0.000198360 0.000049025 9 1 0.000039231 0.000015838 -0.000075862 10 8 -0.000053293 -0.000020444 0.000069247 11 1 -0.000080315 -0.000322728 0.000051261 12 1 -0.000000025 -0.000352281 0.000201921 13 6 0.000023966 0.000047507 0.000044639 14 6 -0.001109068 -0.000592950 0.000589782 15 6 0.001123908 0.001526935 -0.000597036 16 1 0.000129712 0.000098116 -0.000042307 17 6 0.000133343 0.000100834 0.000187996 18 1 0.000007205 0.000028661 -0.000009505 19 6 -0.000230788 -0.000133459 -0.000167357 20 1 -0.000269572 0.000167702 0.000023445 21 6 0.000061077 -0.000146989 0.000032843 22 8 -0.000040849 0.000242561 -0.000127521 23 8 -0.000012333 -0.000180276 -0.000109899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546909 RMS 0.000439344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001832437 RMS 0.000230371 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 16 24 25 26 29 31 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05566 -0.00089 0.00346 0.00857 0.01272 Eigenvalues --- 0.01426 0.01748 0.01928 0.02200 0.02805 Eigenvalues --- 0.03141 0.03209 0.03420 0.03754 0.03856 Eigenvalues --- 0.04028 0.04552 0.04982 0.05071 0.05625 Eigenvalues --- 0.06250 0.06556 0.07144 0.07468 0.07654 Eigenvalues --- 0.08399 0.09007 0.09346 0.09593 0.10384 Eigenvalues --- 0.10898 0.11447 0.13109 0.14554 0.15713 Eigenvalues --- 0.15916 0.18754 0.21263 0.24998 0.25087 Eigenvalues --- 0.26273 0.27780 0.29760 0.30644 0.31320 Eigenvalues --- 0.31436 0.31531 0.32021 0.32691 0.32738 Eigenvalues --- 0.32934 0.33048 0.34065 0.34093 0.34458 Eigenvalues --- 0.36888 0.39221 0.42252 0.44633 0.53421 Eigenvalues --- 0.57499 0.96212 1.016401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D84 D80 D56 1 0.49597 0.48398 0.18533 -0.18180 -0.16171 D91 D2 D59 D62 D86 1 0.15835 -0.14082 -0.13669 0.13643 -0.13293 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00246 -0.00134 0.00005 -0.05566 2 R2 0.05594 -0.09986 0.00043 -0.00089 3 R3 -0.03404 0.07088 0.00009 0.00346 4 R4 0.00670 -0.00693 -0.00012 0.00857 5 R5 0.02483 -0.02559 0.00003 0.01272 6 R6 -0.26884 0.49597 0.00006 0.01426 7 R7 -0.00264 0.00767 0.00003 0.01748 8 R8 -0.00149 0.00417 0.00001 0.01928 9 R9 0.00803 0.01685 0.00001 0.02200 10 R10 -0.00203 0.00332 -0.00006 0.02805 11 R11 0.00032 0.00411 0.00009 0.03141 12 R12 0.01545 -0.01481 0.00000 0.03209 13 R13 0.00039 -0.01238 0.00002 0.03420 14 R14 0.00024 -0.01306 -0.00005 0.03754 15 R15 0.32655 0.05270 -0.00014 0.03856 16 R16 0.00659 -0.00716 0.00014 0.04028 17 R17 0.00499 -0.02078 -0.00004 0.04552 18 R18 0.00069 -0.01044 0.00001 0.04982 19 R19 0.05340 -0.12076 -0.00004 0.05071 20 R20 -0.24235 0.48398 0.00014 0.05625 21 R21 -0.00250 -0.00310 0.00006 0.06250 22 R22 0.01164 -0.01043 -0.00004 0.06556 23 R23 0.05792 -0.11398 0.00010 0.07144 24 R24 0.00342 -0.00614 0.00011 0.07468 25 R25 0.00476 -0.01767 0.00004 0.07654 26 R26 0.00069 -0.00973 0.00014 0.08399 27 A1 -0.00663 0.00413 -0.00012 0.09007 28 A2 0.02688 -0.03198 -0.00020 0.09346 29 A3 -0.01820 0.02569 -0.00008 0.09593 30 A4 -0.01630 0.01632 -0.00002 0.10384 31 A5 -0.04556 0.02052 -0.00023 0.10898 32 A6 0.07870 -0.06554 -0.00003 0.11447 33 A7 0.00168 0.01525 -0.00010 0.13109 34 A8 0.01479 -0.02829 0.00036 0.14554 35 A9 0.06253 -0.04149 0.00015 0.15713 36 A10 0.00613 -0.01932 0.00001 0.15916 37 A11 -0.00256 0.00955 -0.00056 0.18754 38 A12 -0.01376 0.01490 0.00006 0.21263 39 A13 0.00412 -0.01304 -0.00001 0.24998 40 A14 -0.00050 -0.00470 0.00002 0.25087 41 A15 0.00768 0.00991 -0.00052 0.26273 42 A16 0.00086 -0.01021 0.00005 0.27780 43 A17 0.02198 -0.00460 -0.00009 0.29760 44 A18 -0.02429 0.01906 -0.00002 0.30644 45 A19 -0.00144 -0.00433 0.00001 0.31320 46 A20 0.00977 -0.00523 0.00006 0.31436 47 A21 -0.00584 0.00363 -0.00009 0.31531 48 A22 0.00872 -0.01265 -0.00047 0.32021 49 A23 -0.08159 0.05224 0.00009 0.32691 50 A24 0.00453 -0.00951 -0.00033 0.32738 51 A25 -0.00104 0.00455 0.00013 0.32934 52 A26 -0.00352 0.00514 -0.00012 0.33048 53 A27 -0.00040 0.01812 -0.00015 0.34065 54 A28 -0.04928 0.02324 0.00012 0.34093 55 A29 0.08326 -0.04398 -0.00019 0.34458 56 A30 -0.01617 0.01331 -0.00178 0.36888 57 A31 0.02089 -0.03944 0.00169 0.39221 58 A32 0.06352 -0.05543 0.00002 0.42252 59 A33 -0.02006 0.02688 -0.00068 0.44633 60 A34 0.02788 -0.02811 0.00069 0.53421 61 A35 -0.00550 0.00021 0.00044 0.57499 62 A36 0.07836 -0.05599 0.00006 0.96212 63 A37 0.10306 -0.10571 0.00034 1.01640 64 A38 -0.00355 -0.00926 0.000001000.00000 65 A39 -0.02903 0.02373 0.000001000.00000 66 A40 -0.00912 0.01694 0.000001000.00000 67 A41 -0.05245 0.04701 0.000001000.00000 68 A42 0.01007 -0.01510 0.000001000.00000 69 A43 0.09823 -0.08951 0.000001000.00000 70 A44 0.07058 -0.06417 0.000001000.00000 71 A45 -0.06178 0.04488 0.000001000.00000 72 A46 -0.00820 0.01459 0.000001000.00000 73 A47 -0.01968 0.02536 0.000001000.00000 74 A48 -0.06477 0.06342 0.000001000.00000 75 A49 0.00411 -0.00915 0.000001000.00000 76 A50 -0.00082 0.00514 0.000001000.00000 77 A51 -0.00333 0.00426 0.000001000.00000 78 D1 0.00097 0.01330 0.000001000.00000 79 D2 0.17473 -0.14082 0.000001000.00000 80 D3 0.06291 -0.05645 0.000001000.00000 81 D4 -0.01524 0.03073 0.000001000.00000 82 D5 0.15852 -0.12340 0.000001000.00000 83 D6 0.04671 -0.03903 0.000001000.00000 84 D7 -0.03105 0.01062 0.000001000.00000 85 D8 -0.01634 0.00399 0.000001000.00000 86 D9 -0.01826 -0.00312 0.000001000.00000 87 D10 -0.00355 -0.00975 0.000001000.00000 88 D11 -0.11840 0.11489 0.000001000.00000 89 D12 -0.11146 0.09375 0.000001000.00000 90 D13 -0.11337 0.12493 0.000001000.00000 91 D14 0.05257 -0.03390 0.000001000.00000 92 D15 0.05951 -0.05505 0.000001000.00000 93 D16 0.05760 -0.02387 0.000001000.00000 94 D17 0.00323 0.01673 0.000001000.00000 95 D18 0.01017 -0.00441 0.000001000.00000 96 D19 0.00825 0.02677 0.000001000.00000 97 D20 -0.03474 0.01995 0.000001000.00000 98 D21 -0.03259 0.02197 0.000001000.00000 99 D22 -0.01384 0.01256 0.000001000.00000 100 D23 -0.02952 0.01486 0.000001000.00000 101 D24 -0.02737 0.01688 0.000001000.00000 102 D25 -0.00862 0.00747 0.000001000.00000 103 D26 -0.01275 0.01745 0.000001000.00000 104 D27 -0.01060 0.01947 0.000001000.00000 105 D28 0.00815 0.01006 0.000001000.00000 106 D29 -0.05646 -0.00382 0.000001000.00000 107 D30 -0.04522 -0.01758 0.000001000.00000 108 D31 -0.05379 -0.00238 0.000001000.00000 109 D32 -0.05492 0.01434 0.000001000.00000 110 D33 -0.04367 0.00058 0.000001000.00000 111 D34 -0.05225 0.01578 0.000001000.00000 112 D35 -0.06394 0.02716 0.000001000.00000 113 D36 -0.05269 0.01340 0.000001000.00000 114 D37 -0.06127 0.02860 0.000001000.00000 115 D38 -0.05425 -0.01685 0.000001000.00000 116 D39 -0.04241 -0.03390 0.000001000.00000 117 D40 -0.03464 -0.04062 0.000001000.00000 118 D41 0.01184 0.03058 0.000001000.00000 119 D42 0.19298 -0.12005 0.000001000.00000 120 D43 0.07897 -0.03374 0.000001000.00000 121 D44 0.01909 0.03515 0.000001000.00000 122 D45 0.20024 -0.11547 0.000001000.00000 123 D46 0.08622 -0.02916 0.000001000.00000 124 D47 0.01842 0.04129 0.000001000.00000 125 D48 0.19956 -0.10933 0.000001000.00000 126 D49 0.08555 -0.02302 0.000001000.00000 127 D50 -0.00527 -0.03066 0.000001000.00000 128 D51 -0.00165 -0.05047 0.000001000.00000 129 D52 0.00612 0.03074 0.000001000.00000 130 D53 0.00086 0.07459 0.000001000.00000 131 D54 0.16103 -0.06056 0.000001000.00000 132 D55 0.02720 -0.00837 0.000001000.00000 133 D56 0.18964 -0.16171 0.000001000.00000 134 D57 0.00227 0.01894 0.000001000.00000 135 D58 0.02265 0.01665 0.000001000.00000 136 D59 0.18510 -0.13669 0.000001000.00000 137 D60 -0.00228 0.04396 0.000001000.00000 138 D61 -0.16271 0.12693 0.000001000.00000 139 D62 -0.18085 0.13643 0.000001000.00000 140 D63 0.02185 -0.03035 0.000001000.00000 141 D64 0.00371 -0.02085 0.000001000.00000 142 D65 -0.03824 0.04746 0.000001000.00000 143 D66 -0.05638 0.05695 0.000001000.00000 144 D67 -0.01212 0.01312 0.000001000.00000 145 D68 0.01313 0.00374 0.000001000.00000 146 D69 0.01072 -0.00162 0.000001000.00000 147 D70 0.00748 0.01636 0.000001000.00000 148 D71 0.03273 0.00698 0.000001000.00000 149 D72 0.03032 0.00163 0.000001000.00000 150 D73 0.01088 0.00760 0.000001000.00000 151 D74 0.03613 -0.00178 0.000001000.00000 152 D75 0.03372 -0.00713 0.000001000.00000 153 D76 -0.00123 -0.01270 0.000001000.00000 154 D77 0.10726 -0.12196 0.000001000.00000 155 D78 -0.08148 0.05969 0.000001000.00000 156 D79 0.08177 -0.07255 0.000001000.00000 157 D80 0.19026 -0.18180 0.000001000.00000 158 D81 0.00151 -0.00016 0.000001000.00000 159 D82 -0.11058 0.11295 0.000001000.00000 160 D83 -0.00209 0.00369 0.000001000.00000 161 D84 -0.19084 0.18533 0.000001000.00000 162 D85 -0.15490 0.06986 0.000001000.00000 163 D86 0.05694 -0.13293 0.000001000.00000 164 D87 -0.04112 0.01867 0.000001000.00000 165 D88 -0.03449 -0.03674 0.000001000.00000 166 D89 -0.00479 -0.01872 0.000001000.00000 167 D90 0.00184 -0.07413 0.000001000.00000 168 D91 -0.19616 0.15835 0.000001000.00000 169 D92 -0.18953 0.10294 0.000001000.00000 RFO step: Lambda0=4.349733656D-08 Lambda=-1.06781352D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06302914 RMS(Int)= 0.00276437 Iteration 2 RMS(Cart)= 0.00331689 RMS(Int)= 0.00085500 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00085498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07928 0.00034 0.00000 0.00391 0.00391 2.08319 R2 2.62866 0.00183 0.00000 0.02236 0.02298 2.65164 R3 2.63958 0.00046 0.00000 0.00556 0.00651 2.64609 R4 2.08252 0.00036 0.00000 0.00434 0.00434 2.08686 R5 2.81664 0.00012 0.00000 0.00268 0.00265 2.81929 R6 4.09064 -0.00010 0.00000 -0.00228 -0.00283 4.08781 R7 2.12767 0.00003 0.00000 0.00129 0.00129 2.12896 R8 2.12141 0.00003 0.00000 -0.00094 -0.00094 2.12046 R9 2.87886 -0.00025 0.00000 -0.00723 -0.00738 2.87147 R10 2.12835 -0.00005 0.00000 -0.00191 -0.00191 2.12645 R11 2.12118 -0.00018 0.00000 -0.00148 -0.00073 2.12044 R12 2.81678 0.00011 0.00000 0.00019 -0.00099 2.81579 R13 2.66250 0.00010 0.00000 0.00167 0.00169 2.66419 R14 2.66252 0.00011 0.00000 0.00120 0.00129 2.66381 R15 4.21953 0.00008 0.00000 -0.08590 -0.08461 4.13492 R16 2.08393 -0.00038 0.00000 -0.00465 -0.00465 2.07928 R17 2.81447 0.00004 0.00000 -0.00012 -0.00019 2.81429 R18 2.30633 0.00018 0.00000 0.00126 0.00126 2.30759 R19 2.63578 -0.00161 0.00000 -0.02065 -0.02038 2.61540 R20 4.08346 0.00017 0.00000 0.01077 0.01013 4.09359 R21 2.07989 -0.00007 0.00000 -0.00067 -0.00067 2.07922 R22 2.06540 -0.00001 0.00000 -0.00051 -0.00051 2.06490 R23 2.66165 -0.00003 0.00000 -0.00065 -0.00149 2.66016 R24 2.06550 -0.00014 0.00000 -0.00095 -0.00140 2.06410 R25 2.81365 0.00000 0.00000 0.00193 0.00196 2.81561 R26 2.30642 0.00025 0.00000 0.00119 0.00119 2.30761 A1 2.10607 0.00029 0.00000 0.00591 0.00621 2.11228 A2 2.10051 0.00005 0.00000 -0.00228 -0.00197 2.09855 A3 2.06389 -0.00034 0.00000 -0.00302 -0.00367 2.06022 A4 2.09233 0.00027 0.00000 0.00895 0.00908 2.10141 A5 2.09815 -0.00028 0.00000 -0.01689 -0.01729 2.08086 A6 1.68657 -0.00028 0.00000 0.00304 0.00397 1.69054 A7 2.02745 0.00003 0.00000 0.00413 0.00458 2.03203 A8 1.71234 0.00001 0.00000 -0.00786 -0.00754 1.70480 A9 1.65110 0.00020 0.00000 0.01441 0.01264 1.66374 A10 1.87723 0.00013 0.00000 -0.00579 -0.00453 1.87270 A11 1.91911 0.00006 0.00000 0.01063 0.01106 1.93017 A12 1.98299 -0.00017 0.00000 -0.00261 -0.00547 1.97753 A13 1.85650 0.00000 0.00000 0.00338 0.00296 1.85946 A14 1.90446 -0.00005 0.00000 -0.00553 -0.00519 1.89927 A15 1.91878 0.00003 0.00000 0.00002 0.00132 1.92010 A16 1.90340 -0.00003 0.00000 0.00014 0.00003 1.90342 A17 1.92157 -0.00026 0.00000 -0.01054 -0.00818 1.91339 A18 1.97960 0.00034 0.00000 0.00954 0.00748 1.98708 A19 1.85788 0.00008 0.00000 -0.00088 -0.00087 1.85701 A20 1.87458 -0.00014 0.00000 0.00659 0.00771 1.88228 A21 1.92216 0.00000 0.00000 -0.00494 -0.00626 1.91590 A22 1.88445 0.00002 0.00000 -0.00052 -0.00062 1.88384 A23 1.72978 0.00004 0.00000 0.05882 0.05562 1.78540 A24 1.90276 -0.00001 0.00000 0.00004 -0.00018 1.90258 A25 2.02791 0.00007 0.00000 0.00111 0.00122 2.02913 A26 2.35248 -0.00006 0.00000 -0.00117 -0.00107 2.35141 A27 2.03198 0.00000 0.00000 -0.00573 -0.00564 2.02633 A28 2.08765 0.00026 0.00000 0.01865 0.01833 2.10598 A29 1.65438 -0.00007 0.00000 -0.00889 -0.01077 1.64361 A30 2.09479 -0.00028 0.00000 -0.00804 -0.00771 2.08707 A31 1.70738 0.00007 0.00000 0.00865 0.00931 1.71669 A32 1.69694 0.00005 0.00000 -0.01167 -0.01083 1.68611 A33 2.06249 0.00022 0.00000 0.00212 0.00111 2.06360 A34 2.09974 0.00006 0.00000 0.00359 0.00406 2.10380 A35 2.10833 -0.00026 0.00000 -0.00533 -0.00481 2.10352 A36 1.76062 0.00012 0.00000 -0.03399 -0.03260 1.72802 A37 1.54154 -0.00008 0.00000 0.00915 0.00931 1.55084 A38 1.87053 0.00000 0.00000 0.01656 0.01478 1.88531 A39 2.10188 -0.00001 0.00000 0.00366 0.00355 2.10543 A40 1.86702 -0.00003 0.00000 0.00081 0.00106 1.86807 A41 2.20298 0.00002 0.00000 -0.00191 -0.00191 2.20107 A42 1.88359 0.00006 0.00000 -0.01358 -0.01464 1.86895 A43 1.55412 -0.00001 0.00000 -0.01596 -0.01627 1.53785 A44 1.72708 -0.00002 0.00000 0.04040 0.04157 1.76865 A45 2.19836 -0.00011 0.00000 0.00538 0.00454 2.20289 A46 1.86801 0.00011 0.00000 -0.00015 -0.00015 1.86786 A47 2.10787 -0.00002 0.00000 -0.00882 -0.00777 2.10011 A48 1.84573 -0.00002 0.00000 -0.04178 -0.04642 1.79931 A49 1.90249 -0.00008 0.00000 -0.00015 -0.00023 1.90226 A50 2.02831 0.00009 0.00000 0.00098 0.00101 2.02932 A51 2.35237 -0.00001 0.00000 -0.00088 -0.00086 2.35152 D1 0.01762 0.00003 0.00000 0.00726 0.00717 0.02478 D2 -2.72937 -0.00006 0.00000 0.01735 0.01648 -2.71289 D3 1.82113 -0.00006 0.00000 0.00214 0.00305 1.82418 D4 -2.95391 0.00002 0.00000 0.00344 0.00355 -2.95036 D5 0.58228 -0.00006 0.00000 0.01353 0.01287 0.59515 D6 -1.15040 -0.00006 0.00000 -0.00168 -0.00056 -1.15097 D7 -2.97918 -0.00005 0.00000 0.01793 0.01796 -2.96122 D8 -0.00634 -0.00002 0.00000 0.01994 0.01990 0.01356 D9 -0.00709 -0.00002 0.00000 0.02257 0.02238 0.01528 D10 2.96575 0.00001 0.00000 0.02458 0.02432 2.99006 D11 1.58059 0.00007 0.00000 -0.10644 -0.10603 1.47455 D12 -2.68800 0.00018 0.00000 -0.10007 -0.09925 -2.78725 D13 -0.52918 0.00014 0.00000 -0.09378 -0.09301 -0.62219 D14 -1.18050 -0.00007 0.00000 -0.09799 -0.09832 -1.27882 D15 0.83410 0.00004 0.00000 -0.09163 -0.09153 0.74257 D16 2.99292 0.00001 0.00000 -0.08533 -0.08530 2.90762 D17 -2.94982 -0.00019 0.00000 -0.09732 -0.09724 -3.04706 D18 -0.93522 -0.00008 0.00000 -0.09095 -0.09045 -1.02567 D19 1.22360 -0.00011 0.00000 -0.08466 -0.08422 1.13939 D20 -0.91277 -0.00023 0.00000 -0.06773 -0.06803 -0.98080 D21 -3.01913 -0.00021 0.00000 -0.07063 -0.07094 -3.09007 D22 1.03757 -0.00021 0.00000 -0.07528 -0.07561 0.96197 D23 1.20864 0.00000 0.00000 -0.05950 -0.05939 1.14924 D24 -0.89772 0.00001 0.00000 -0.06240 -0.06230 -0.96003 D25 -3.12421 0.00002 0.00000 -0.06705 -0.06697 3.09201 D26 -3.02766 0.00007 0.00000 -0.05365 -0.05344 -3.08110 D27 1.14916 0.00008 0.00000 -0.05656 -0.05635 1.09282 D28 -1.07732 0.00009 0.00000 -0.06121 -0.06102 -1.13834 D29 2.04289 0.00013 0.00000 0.14587 0.14606 2.18895 D30 -2.20789 0.00006 0.00000 0.13890 0.14042 -2.06747 D31 -0.04522 0.00011 0.00000 0.13129 0.13137 0.08615 D32 -0.05152 0.00011 0.00000 0.15883 0.15891 0.10739 D33 1.98089 0.00004 0.00000 0.15186 0.15327 2.13415 D34 -2.13962 0.00009 0.00000 0.14425 0.14422 -1.99541 D35 -2.08129 0.00012 0.00000 0.15794 0.15759 -1.92370 D36 -0.04888 0.00005 0.00000 0.15097 0.15195 0.10306 D37 2.11379 0.00009 0.00000 0.14336 0.14290 2.25669 D38 1.56669 0.00023 0.00000 0.10191 0.10195 1.66864 D39 -2.65580 0.00010 0.00000 0.09599 0.09719 -2.55861 D40 -0.62894 -0.00002 0.00000 0.10076 0.10261 -0.52633 D41 -2.93441 0.00005 0.00000 -0.08587 -0.08592 -3.02034 D42 0.59669 0.00016 0.00000 -0.09702 -0.09775 0.49893 D43 -1.16817 0.00009 0.00000 -0.08178 -0.08201 -1.25017 D44 1.24430 -0.00004 0.00000 -0.09649 -0.09607 1.14823 D45 -1.50779 0.00008 0.00000 -0.10764 -0.10790 -1.61569 D46 3.01055 0.00000 0.00000 -0.09241 -0.09216 2.91839 D47 -0.77206 -0.00005 0.00000 -0.09652 -0.09602 -0.86808 D48 2.75904 0.00007 0.00000 -0.10768 -0.10785 2.65119 D49 0.99419 -0.00001 0.00000 -0.09244 -0.09210 0.90208 D50 0.00373 0.00003 0.00000 0.01411 0.01381 0.01754 D51 -3.13047 0.00008 0.00000 0.01693 0.01655 -3.11392 D52 -0.00805 -0.00005 0.00000 -0.00624 -0.00607 -0.01412 D53 3.12874 -0.00008 0.00000 -0.01375 -0.01346 3.11527 D54 -0.28830 -0.00007 0.00000 -0.15740 -0.15800 -0.44630 D55 1.95525 0.00004 0.00000 -0.01227 -0.01317 1.94207 D56 -2.67876 0.00002 0.00000 -0.02110 -0.02110 -2.69986 D57 0.00221 0.00000 0.00000 -0.01689 -0.01658 -0.01437 D58 -1.19569 -0.00001 0.00000 -0.01582 -0.01662 -1.21231 D59 0.45349 -0.00003 0.00000 -0.02465 -0.02456 0.42894 D60 3.13446 -0.00006 0.00000 -0.02044 -0.02003 3.11443 D61 -0.59503 0.00004 0.00000 0.01869 0.01942 -0.57562 D62 2.71618 -0.00003 0.00000 0.01576 0.01658 2.73276 D63 2.95019 0.00009 0.00000 0.00632 0.00644 2.95662 D64 -0.02179 0.00002 0.00000 0.00339 0.00360 -0.01818 D65 1.14546 0.00005 0.00000 0.00550 0.00415 1.14961 D66 -1.82651 -0.00001 0.00000 0.00258 0.00132 -1.82520 D67 1.13899 -0.00016 0.00000 -0.06651 -0.06635 1.07264 D68 -1.09015 -0.00005 0.00000 -0.06287 -0.06194 -1.15209 D69 3.08078 -0.00002 0.00000 -0.05418 -0.05411 3.02668 D70 -3.09284 -0.00016 0.00000 -0.07270 -0.07277 3.11757 D71 0.96121 -0.00005 0.00000 -0.06906 -0.06837 0.89284 D72 -1.15104 -0.00002 0.00000 -0.06037 -0.06054 -1.21158 D73 -0.96754 -0.00042 0.00000 -0.08181 -0.08124 -1.04878 D74 3.08651 -0.00032 0.00000 -0.07817 -0.07683 3.00967 D75 0.97425 -0.00029 0.00000 -0.06948 -0.06900 0.90525 D76 -0.03889 -0.00011 0.00000 0.08357 0.08332 0.04442 D77 1.74648 -0.00012 0.00000 0.05395 0.05210 1.79858 D78 -1.88323 -0.00016 0.00000 0.04362 0.04258 -1.84065 D79 1.83744 0.00002 0.00000 0.05253 0.05311 1.89055 D80 -2.66037 0.00000 0.00000 0.02291 0.02190 -2.63847 D81 -0.00690 -0.00003 0.00000 0.01258 0.01238 0.00548 D82 -1.79923 -0.00001 0.00000 0.05902 0.05990 -1.73933 D83 -0.01385 -0.00003 0.00000 0.02941 0.02868 0.01483 D84 2.63962 -0.00007 0.00000 0.01907 0.01916 2.65878 D85 -1.30247 0.00001 0.00000 0.10860 0.10769 -1.19478 D86 2.38818 0.00002 0.00000 0.11732 0.11584 2.50402 D87 -1.94472 -0.00004 0.00000 -0.00549 -0.00504 -1.94975 D88 1.20296 0.00000 0.00000 0.00399 0.00429 1.20724 D89 0.00946 0.00005 0.00000 -0.00438 -0.00435 0.00511 D90 -3.12605 0.00009 0.00000 0.00511 0.00497 -3.12108 D91 2.69342 -0.00001 0.00000 -0.00945 -0.00922 2.68420 D92 -0.44209 0.00003 0.00000 0.00003 0.00010 -0.44199 Item Value Threshold Converged? Maximum Force 0.001832 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.219722 0.001800 NO RMS Displacement 0.062844 0.001200 NO Predicted change in Energy=-5.673858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224160 -0.627137 0.322636 2 1 0 -2.173685 -1.164329 0.480951 3 6 0 -0.077000 -1.301783 -0.122124 4 1 0 -0.115139 -2.382996 -0.343589 5 6 0 1.267646 -0.734458 0.187472 6 1 0 1.550318 -1.086755 1.219562 7 1 0 2.040785 -1.146563 -0.513624 8 6 0 1.299569 0.784512 0.162145 9 1 0 1.704840 1.159902 1.142483 10 8 0 -2.329751 0.088630 -2.697160 11 1 0 2.013438 1.133377 -0.630175 12 1 0 -0.040126 2.502692 -0.193664 13 6 0 -1.501206 -1.040073 -2.532346 14 6 0 -0.035210 1.411759 -0.050419 15 6 0 -1.189976 0.772049 0.365237 16 1 0 -2.105201 1.347697 0.569186 17 6 0 -0.131591 -0.586663 -2.162944 18 1 0 0.739019 -1.209775 -2.381466 19 6 0 -0.157721 0.820422 -2.130777 20 1 0 0.684364 1.486301 -2.332174 21 6 0 -1.546215 1.238772 -2.472887 22 8 0 -2.112138 2.312662 -2.605769 23 8 0 -2.024373 -2.126835 -2.723112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102377 0.000000 3 C 1.403188 2.186019 0.000000 4 H 2.181015 2.530342 1.104320 0.000000 5 C 2.497777 3.480471 1.491905 2.216257 0.000000 6 H 2.951857 3.797337 2.120029 2.626295 1.126600 7 H 3.410133 4.330272 2.159255 2.491121 1.122101 8 C 2.896156 3.995386 2.515627 3.505748 1.519517 9 H 3.527705 4.569752 3.291516 4.251218 2.166053 10 O 3.294513 3.419744 3.693094 4.068505 4.683998 11 H 3.806482 4.903678 3.249316 4.120419 2.171074 12 H 3.385902 4.295838 3.805326 4.888563 3.512076 13 C 2.897963 3.089923 2.811765 2.918096 3.893244 14 C 2.389533 3.389934 2.714810 3.806901 2.521958 15 C 1.400251 2.175001 2.403542 3.407640 2.888091 16 H 2.176462 2.514508 3.407529 4.325688 3.982107 17 C 2.715410 3.390284 2.163174 2.556782 2.739373 18 H 3.392006 4.084035 2.403950 2.501794 2.665486 19 C 3.041702 3.850255 2.923175 3.668479 3.134262 20 H 3.893212 4.807073 3.638324 4.423249 3.408901 21 C 3.376430 3.859245 3.760199 4.438365 4.346143 22 O 4.243404 4.649849 4.834717 5.581637 5.339483 23 O 3.487981 3.348840 3.352329 3.061523 4.609511 6 7 8 9 10 6 H 0.000000 7 H 1.802240 0.000000 8 C 2.163943 2.176032 0.000000 9 H 2.253283 2.859253 1.125267 0.000000 10 O 5.637125 5.039357 4.672455 5.671719 0.000000 11 H 2.926601 2.283082 1.122091 1.799514 4.922115 12 H 4.172631 4.213031 2.207606 2.575516 4.163841 13 C 4.836403 4.078269 4.293452 5.350045 1.409830 14 C 3.220143 3.327059 1.490052 2.124669 3.744439 15 C 3.419683 3.858923 2.497846 3.022334 3.338326 16 H 4.439862 4.958126 3.474956 3.857506 3.507804 17 C 3.810546 2.784415 3.055221 4.165191 2.360786 18 H 3.693338 2.277592 3.280450 4.355042 3.347068 19 C 4.216574 3.364171 2.717071 3.781350 2.360937 20 H 4.470495 3.475482 2.663196 3.636090 3.342392 21 C 5.350773 4.732347 3.904898 4.862764 1.409629 22 O 6.293074 5.795695 4.651487 5.472437 2.236521 23 O 5.422625 4.729511 5.277237 6.297022 2.236563 11 12 13 14 15 11 H 0.000000 12 H 2.506530 0.000000 13 C 4.549161 4.489474 0.000000 14 C 2.147224 1.100309 3.784255 0.000000 15 C 3.373910 2.151663 3.431710 1.384010 0.000000 16 H 4.295066 2.486060 3.960525 2.161684 1.100275 17 C 3.147868 3.664771 1.489256 2.909594 3.059081 18 H 3.190851 4.379037 2.251704 3.592443 3.897823 19 C 2.657759 2.568320 2.329731 2.166236 2.701477 20 H 2.188103 2.476119 3.346542 2.393690 3.361448 21 C 4.009716 3.010092 2.280064 2.860317 2.898221 22 O 4.723776 3.185529 3.408733 3.413953 3.471419 23 O 5.595827 5.636299 1.221125 4.860216 4.317133 16 17 18 19 20 16 H 0.000000 17 C 3.886055 0.000000 18 H 4.830797 1.092695 0.000000 19 C 3.370534 1.407695 2.233538 0.000000 20 H 4.027254 2.234189 2.697080 1.092274 0.000000 21 C 3.094922 2.330115 3.350527 1.489956 2.248677 22 O 3.318365 3.539032 4.537287 2.504425 2.928848 23 O 4.787288 2.503705 2.931561 3.538583 4.532641 21 22 23 21 C 0.000000 22 O 1.221134 0.000000 23 O 3.408600 4.441915 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836613 0.644872 1.456946 2 1 0 -0.325114 1.166048 2.282768 3 6 0 -1.290596 1.346637 0.329843 4 1 0 -1.120355 2.434271 0.242711 5 6 0 -2.413483 0.783739 -0.475173 6 1 0 -3.373693 1.103819 0.019571 7 1 0 -2.421631 1.227780 -1.505644 8 6 0 -2.389063 -0.733059 -0.562689 9 1 0 -3.380381 -1.137115 -0.215915 10 8 0 2.154463 0.020146 0.225280 11 1 0 -2.276257 -1.047048 -1.634030 12 1 0 -1.194474 -2.452589 0.137097 13 6 0 1.455365 1.151517 -0.242566 14 6 0 -1.323289 -1.367162 0.263324 15 6 0 -0.866130 -0.754500 1.417072 16 1 0 -0.391585 -1.346635 2.213807 17 6 0 0.269393 0.700701 -1.022386 18 1 0 -0.165223 1.340281 -1.794415 19 6 0 0.288284 -0.706865 -1.024861 20 1 0 -0.116808 -1.356348 -1.804050 21 6 0 1.482317 -1.128386 -0.239639 22 8 0 1.980267 -2.203217 0.056928 23 8 0 1.928821 2.238394 0.050151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568748 0.8561400 0.6498286 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4387152364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.013880 0.000367 -0.002675 Ang= -1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511006414703E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007454848 -0.004279846 -0.002873961 2 1 0.001863754 0.000347440 -0.000527045 3 6 -0.008121936 0.004908462 0.003462452 4 1 -0.000635412 0.001933475 0.000838544 5 6 -0.002211861 -0.001988073 0.000396163 6 1 0.000074989 -0.000681521 -0.000218215 7 1 -0.000659628 -0.000217324 -0.000287185 8 6 0.001312088 0.001750722 -0.000512376 9 1 -0.000246007 0.000365155 0.000455020 10 8 0.000857466 -0.000021651 0.000010304 11 1 0.000841277 0.000736370 -0.000126602 12 1 0.000666342 0.001917957 -0.000658455 13 6 -0.000700780 -0.000274598 -0.000234965 14 6 0.006717974 0.003984056 -0.001405032 15 6 -0.006091411 -0.008073597 0.002225653 16 1 -0.000888629 -0.000529288 0.000050831 17 6 -0.000701017 0.000038052 -0.000189011 18 1 0.000116035 -0.000103524 0.000243035 19 6 -0.000496110 -0.000320537 -0.001143719 20 1 0.000337715 0.000396040 -0.000178125 21 6 -0.000464824 0.000400784 0.000012206 22 8 0.000571964 -0.001539818 0.000302580 23 8 0.000403164 0.001251263 0.000357904 ------------------------------------------------------------------- Cartesian Forces: Max 0.008121936 RMS 0.002391157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010575110 RMS 0.001273608 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 15 25 26 27 28 29 32 33 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 --- -0.05614 -0.00097 0.00191 0.00796 0.01253 Eigenvalues --- 0.01402 0.01742 0.01915 0.02189 0.02788 Eigenvalues --- 0.03105 0.03196 0.03437 0.03737 0.03852 Eigenvalues --- 0.03939 0.04520 0.04957 0.05082 0.05648 Eigenvalues --- 0.06250 0.06643 0.07162 0.07501 0.07633 Eigenvalues --- 0.08400 0.09079 0.09336 0.09601 0.10371 Eigenvalues --- 0.10792 0.11506 0.13117 0.14633 0.15747 Eigenvalues --- 0.15925 0.18812 0.21342 0.24996 0.25086 Eigenvalues --- 0.26457 0.27842 0.29622 0.30648 0.31319 Eigenvalues --- 0.31441 0.31496 0.32035 0.32690 0.32768 Eigenvalues --- 0.32901 0.33035 0.34073 0.34095 0.34494 Eigenvalues --- 0.37609 0.41259 0.42267 0.44769 0.53546 Eigenvalues --- 0.57516 0.96213 1.016951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D80 D84 D56 1 0.49423 0.48515 -0.18442 0.18325 -0.16190 D91 D2 D59 D62 D86 1 0.15931 -0.13906 -0.13850 0.13715 -0.13371 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00225 -0.00092 0.00054 -0.05614 2 R2 0.05097 -0.09766 0.00061 -0.00097 3 R3 -0.03347 0.07092 0.00085 0.00191 4 R4 0.00583 -0.00659 0.00035 0.00796 5 R5 0.02012 -0.02429 0.00008 0.01253 6 R6 -0.24170 0.49423 0.00001 0.01402 7 R7 -0.00237 0.00731 -0.00001 0.01742 8 R8 -0.00133 0.00403 0.00005 0.01915 9 R9 0.00797 0.01600 -0.00010 0.02189 10 R10 -0.00153 0.00298 0.00005 0.02788 11 R11 -0.00182 0.00413 0.00005 0.03105 12 R12 0.01638 -0.01703 0.00020 0.03196 13 R13 -0.00030 -0.01251 -0.00002 0.03437 14 R14 -0.00008 -0.01345 0.00007 0.03737 15 R15 0.35392 0.05331 -0.00028 0.03852 16 R16 0.00608 -0.00756 0.00029 0.03939 17 R17 0.00371 -0.02076 -0.00003 0.04520 18 R18 0.00082 -0.01057 0.00011 0.04957 19 R19 0.05112 -0.12144 -0.00015 0.05082 20 R20 -0.21347 0.48515 -0.00009 0.05648 21 R21 -0.00211 -0.00309 0.00009 0.06250 22 R22 0.01037 -0.01057 0.00027 0.06643 23 R23 0.05459 -0.11379 -0.00044 0.07162 24 R24 0.00305 -0.00762 -0.00018 0.07501 25 R25 0.00396 -0.01817 0.00011 0.07633 26 R26 0.00082 -0.00980 0.00010 0.08400 27 A1 -0.00667 0.00473 0.00026 0.09079 28 A2 0.02553 -0.03184 0.00090 0.09336 29 A3 -0.01797 0.02507 -0.00053 0.09601 30 A4 -0.01569 0.01768 -0.00012 0.10371 31 A5 -0.04458 0.02177 0.00022 0.10792 32 A6 0.07910 -0.06747 -0.00041 0.11506 33 A7 0.00181 0.01400 0.00041 0.13117 34 A8 0.00619 -0.02916 -0.00134 0.14633 35 A9 0.06292 -0.03880 -0.00077 0.15747 36 A10 0.00534 -0.02019 0.00000 0.15925 37 A11 -0.00195 0.01076 0.00259 0.18812 38 A12 -0.01290 0.01714 -0.00039 0.21342 39 A13 0.00325 -0.01284 -0.00005 0.24996 40 A14 -0.00026 -0.00703 0.00001 0.25086 41 A15 0.00744 0.00912 0.00231 0.26457 42 A16 0.00103 -0.01065 0.00013 0.27842 43 A17 0.01854 -0.00441 0.00059 0.29622 44 A18 -0.02063 0.01727 0.00015 0.30648 45 A19 -0.00143 -0.00563 -0.00006 0.31319 46 A20 0.00626 -0.00378 -0.00016 0.31441 47 A21 -0.00282 0.00555 -0.00007 0.31496 48 A22 0.00770 -0.01279 0.00165 0.32035 49 A23 -0.08462 0.05334 -0.00007 0.32690 50 A24 0.00435 -0.00851 0.00121 0.32768 51 A25 -0.00143 0.00403 -0.00082 0.32901 52 A26 -0.00297 0.00471 0.00048 0.33035 53 A27 0.00076 0.01915 0.00045 0.34073 54 A28 -0.04741 0.02186 -0.00041 0.34095 55 A29 0.08717 -0.04431 0.00035 0.34494 56 A30 -0.01408 0.01139 0.00614 0.37609 57 A31 0.01059 -0.03843 -0.01247 0.41259 58 A32 0.06177 -0.05508 -0.00173 0.42267 59 A33 -0.01894 0.02678 0.00454 0.44769 60 A34 0.02573 -0.02741 -0.00443 0.53546 61 A35 -0.00558 -0.00032 -0.00276 0.57516 62 A36 0.07602 -0.05364 -0.00028 0.96213 63 A37 0.10138 -0.10789 -0.00243 1.01695 64 A38 -0.00665 -0.00863 0.000001000.00000 65 A39 -0.02755 0.02248 0.000001000.00000 66 A40 -0.00788 0.01568 0.000001000.00000 67 A41 -0.05049 0.04819 0.000001000.00000 68 A42 0.00974 -0.01499 0.000001000.00000 69 A43 0.09481 -0.09018 0.000001000.00000 70 A44 0.06640 -0.06413 0.000001000.00000 71 A45 -0.05571 0.04407 0.000001000.00000 72 A46 -0.00888 0.01559 0.000001000.00000 73 A47 -0.02287 0.02680 0.000001000.00000 74 A48 -0.04510 0.05716 0.000001000.00000 75 A49 0.00480 -0.00942 0.000001000.00000 76 A50 -0.00164 0.00530 0.000001000.00000 77 A51 -0.00322 0.00474 0.000001000.00000 78 D1 0.00132 0.01375 0.000001000.00000 79 D2 0.16464 -0.13906 0.000001000.00000 80 D3 0.05446 -0.05883 0.000001000.00000 81 D4 -0.00717 0.03071 0.000001000.00000 82 D5 0.15615 -0.12210 0.000001000.00000 83 D6 0.04597 -0.04187 0.000001000.00000 84 D7 -0.02721 0.01079 0.000001000.00000 85 D8 -0.01966 0.00445 0.000001000.00000 86 D9 -0.02194 -0.00246 0.000001000.00000 87 D10 -0.01439 -0.00880 0.000001000.00000 88 D11 -0.10722 0.11197 0.000001000.00000 89 D12 -0.10134 0.09088 0.000001000.00000 90 D13 -0.10264 0.12399 0.000001000.00000 91 D14 0.05319 -0.03565 0.000001000.00000 92 D15 0.05906 -0.05673 0.000001000.00000 93 D16 0.05776 -0.02362 0.000001000.00000 94 D17 0.01276 0.01507 0.000001000.00000 95 D18 0.01863 -0.00602 0.000001000.00000 96 D19 0.01733 0.02709 0.000001000.00000 97 D20 -0.02945 0.01817 0.000001000.00000 98 D21 -0.02443 0.01782 0.000001000.00000 99 D22 -0.00879 0.01070 0.000001000.00000 100 D23 -0.02575 0.01405 0.000001000.00000 101 D24 -0.02073 0.01370 0.000001000.00000 102 D25 -0.00508 0.00657 0.000001000.00000 103 D26 -0.01017 0.01546 0.000001000.00000 104 D27 -0.00515 0.01511 0.000001000.00000 105 D28 0.01050 0.00799 0.000001000.00000 106 D29 -0.07247 -0.00184 0.000001000.00000 107 D30 -0.06322 -0.01710 0.000001000.00000 108 D31 -0.06756 -0.00080 0.000001000.00000 109 D32 -0.07086 0.01756 0.000001000.00000 110 D33 -0.06161 0.00231 0.000001000.00000 111 D34 -0.06595 0.01861 0.000001000.00000 112 D35 -0.07879 0.03194 0.000001000.00000 113 D36 -0.06954 0.01668 0.000001000.00000 114 D37 -0.07388 0.03299 0.000001000.00000 115 D38 -0.07025 -0.01465 0.000001000.00000 116 D39 -0.06017 -0.03268 0.000001000.00000 117 D40 -0.05502 -0.03741 0.000001000.00000 118 D41 0.02974 0.02972 0.000001000.00000 119 D42 0.20442 -0.12119 0.000001000.00000 120 D43 0.08666 -0.03307 0.000001000.00000 121 D44 0.03726 0.03481 0.000001000.00000 122 D45 0.21194 -0.11611 0.000001000.00000 123 D46 0.09418 -0.02798 0.000001000.00000 124 D47 0.03699 0.04064 0.000001000.00000 125 D48 0.21167 -0.11027 0.000001000.00000 126 D49 0.09391 -0.02215 0.000001000.00000 127 D50 -0.00500 -0.03017 0.000001000.00000 128 D51 -0.00161 -0.04873 0.000001000.00000 129 D52 0.00549 0.02926 0.000001000.00000 130 D53 0.00107 0.07218 0.000001000.00000 131 D54 0.17979 -0.07146 0.000001000.00000 132 D55 0.02319 -0.00672 0.000001000.00000 133 D56 0.18321 -0.16190 0.000001000.00000 134 D57 0.00272 0.01921 0.000001000.00000 135 D58 0.01895 0.01668 0.000001000.00000 136 D59 0.17896 -0.13850 0.000001000.00000 137 D60 -0.00153 0.04261 0.000001000.00000 138 D61 -0.16493 0.12813 0.000001000.00000 139 D62 -0.17559 0.13715 0.000001000.00000 140 D63 0.01294 -0.02973 0.000001000.00000 141 D64 0.00228 -0.02070 0.000001000.00000 142 D65 -0.03372 0.04632 0.000001000.00000 143 D66 -0.04437 0.05535 0.000001000.00000 144 D67 -0.00842 0.00995 0.000001000.00000 145 D68 0.01465 -0.00139 0.000001000.00000 146 D69 0.01250 -0.00443 0.000001000.00000 147 D70 0.01169 0.01451 0.000001000.00000 148 D71 0.03476 0.00317 0.000001000.00000 149 D72 0.03260 0.00013 0.000001000.00000 150 D73 0.01445 0.00432 0.000001000.00000 151 D74 0.03753 -0.00703 0.000001000.00000 152 D75 0.03537 -0.01006 0.000001000.00000 153 D76 -0.00381 -0.01587 0.000001000.00000 154 D77 0.10400 -0.12700 0.000001000.00000 155 D78 -0.07906 0.05620 0.000001000.00000 156 D79 0.07593 -0.07330 0.000001000.00000 157 D80 0.18374 -0.18442 0.000001000.00000 158 D81 0.00068 -0.00123 0.000001000.00000 159 D82 -0.10859 0.11119 0.000001000.00000 160 D83 -0.00079 0.00006 0.000001000.00000 161 D84 -0.18385 0.18325 0.000001000.00000 162 D85 -0.16114 0.06960 0.000001000.00000 163 D86 0.04217 -0.13371 0.000001000.00000 164 D87 -0.03888 0.02047 0.000001000.00000 165 D88 -0.03334 -0.03368 0.000001000.00000 166 D89 -0.00389 -0.01708 0.000001000.00000 167 D90 0.00165 -0.07123 0.000001000.00000 168 D91 -0.18556 0.15931 0.000001000.00000 169 D92 -0.18002 0.10517 0.000001000.00000 RFO step: Lambda0=5.196229651D-06 Lambda=-1.55373739D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.05355602 RMS(Int)= 0.00376200 Iteration 2 RMS(Cart)= 0.00351774 RMS(Int)= 0.00074417 Iteration 3 RMS(Cart)= 0.00000694 RMS(Int)= 0.00074414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08319 -0.00185 0.00000 -0.00554 -0.00554 2.07765 R2 2.65164 -0.01058 0.00000 -0.03911 -0.03896 2.61268 R3 2.64609 -0.00212 0.00000 0.00502 0.00555 2.65164 R4 2.08686 -0.00204 0.00000 -0.00772 -0.00772 2.07914 R5 2.81929 -0.00105 0.00000 -0.00132 -0.00139 2.81790 R6 4.08781 0.00044 0.00000 0.04007 0.04042 4.12822 R7 2.12896 0.00003 0.00000 0.00140 0.00140 2.13037 R8 2.12046 -0.00020 0.00000 -0.00094 -0.00094 2.11953 R9 2.87147 0.00223 0.00000 0.01268 0.01203 2.88350 R10 2.12645 0.00043 0.00000 0.00318 0.00318 2.12963 R11 2.12044 0.00084 0.00000 0.00197 0.00217 2.12261 R12 2.81579 -0.00093 0.00000 0.00339 0.00364 2.81943 R13 2.66419 -0.00111 0.00000 0.00294 0.00291 2.66710 R14 2.66381 -0.00088 0.00000 0.00120 0.00099 2.66480 R15 4.13492 0.00074 0.00000 0.25773 0.25795 4.39287 R16 2.07928 0.00198 0.00000 0.00780 0.00780 2.08709 R17 2.81429 -0.00034 0.00000 0.00128 0.00146 2.81574 R18 2.30759 -0.00134 0.00000 0.00123 0.00123 2.30882 R19 2.61540 0.00847 0.00000 0.03092 0.03127 2.64667 R20 4.09359 -0.00019 0.00000 0.00971 0.00816 4.10176 R21 2.07922 0.00047 0.00000 0.00298 0.00298 2.08219 R22 2.06490 0.00010 0.00000 -0.00053 -0.00053 2.06436 R23 2.66016 -0.00010 0.00000 -0.00010 0.00022 2.66038 R24 2.06410 0.00094 0.00000 0.00338 0.00419 2.06829 R25 2.81561 -0.00046 0.00000 0.00796 0.00788 2.82349 R26 2.30761 -0.00165 0.00000 0.00001 0.00001 2.30762 A1 2.11228 -0.00170 0.00000 -0.00694 -0.00669 2.10559 A2 2.09855 -0.00038 0.00000 0.00429 0.00443 2.10298 A3 2.06022 0.00210 0.00000 0.00205 0.00161 2.06183 A4 2.10141 -0.00129 0.00000 -0.00879 -0.00857 2.09285 A5 2.08086 0.00135 0.00000 0.00415 0.00452 2.08539 A6 1.69054 0.00099 0.00000 0.02562 0.02531 1.71585 A7 2.03203 -0.00017 0.00000 0.00732 0.00676 2.03879 A8 1.70480 0.00005 0.00000 -0.00885 -0.00778 1.69701 A9 1.66374 -0.00074 0.00000 -0.02448 -0.02528 1.63847 A10 1.87270 -0.00084 0.00000 -0.00270 -0.00265 1.87005 A11 1.93017 -0.00052 0.00000 -0.00382 -0.00372 1.92645 A12 1.97753 0.00110 0.00000 0.00136 0.00111 1.97863 A13 1.85946 0.00015 0.00000 -0.00164 -0.00170 1.85776 A14 1.89927 0.00037 0.00000 0.00528 0.00589 1.90516 A15 1.92010 -0.00031 0.00000 0.00140 0.00097 1.92106 A16 1.90342 0.00039 0.00000 0.00189 0.00246 1.90588 A17 1.91339 0.00129 0.00000 0.00501 0.00304 1.91643 A18 1.98708 -0.00191 0.00000 -0.00507 -0.00479 1.98229 A19 1.85701 -0.00022 0.00000 0.00225 0.00302 1.86003 A20 1.88228 0.00054 0.00000 -0.00720 -0.00776 1.87453 A21 1.91590 -0.00001 0.00000 0.00341 0.00433 1.92023 A22 1.88384 0.00000 0.00000 0.00184 0.00122 1.88506 A23 1.78540 -0.00034 0.00000 -0.02750 -0.02914 1.75625 A24 1.90258 0.00003 0.00000 -0.00313 -0.00322 1.89936 A25 2.02913 -0.00018 0.00000 0.00057 0.00049 2.02962 A26 2.35141 0.00015 0.00000 0.00281 0.00274 2.35415 A27 2.02633 -0.00011 0.00000 -0.00091 -0.00044 2.02589 A28 2.10598 -0.00150 0.00000 -0.00909 -0.00904 2.09694 A29 1.64361 0.00064 0.00000 0.03109 0.03017 1.67378 A30 2.08707 0.00179 0.00000 0.01455 0.01417 2.10125 A31 1.71669 -0.00014 0.00000 -0.02242 -0.02211 1.69458 A32 1.68611 -0.00102 0.00000 -0.02060 -0.02032 1.66579 A33 2.06360 -0.00102 0.00000 -0.00040 -0.00067 2.06293 A34 2.10380 -0.00042 0.00000 -0.00554 -0.00548 2.09831 A35 2.10352 0.00140 0.00000 0.00539 0.00550 2.10902 A36 1.72802 -0.00061 0.00000 -0.05027 -0.04838 1.67964 A37 1.55084 0.00025 0.00000 0.02630 0.02666 1.57750 A38 1.88531 0.00024 0.00000 0.00764 0.00528 1.89059 A39 2.10543 0.00001 0.00000 0.00402 0.00397 2.10940 A40 1.86807 0.00011 0.00000 0.00590 0.00546 1.87354 A41 2.20107 -0.00010 0.00000 -0.00487 -0.00436 2.19671 A42 1.86895 -0.00044 0.00000 -0.01392 -0.01610 1.85285 A43 1.53785 -0.00030 0.00000 0.00198 0.00231 1.54015 A44 1.76865 0.00051 0.00000 0.04247 0.04413 1.81278 A45 2.20289 0.00069 0.00000 0.00928 0.01033 2.21322 A46 1.86786 -0.00059 0.00000 -0.00461 -0.00480 1.86305 A47 2.10011 0.00007 0.00000 -0.01898 -0.01987 2.08024 A48 1.79931 0.00010 0.00000 -0.07623 -0.07675 1.72256 A49 1.90226 0.00045 0.00000 0.00086 0.00047 1.90273 A50 2.02932 -0.00043 0.00000 -0.00028 -0.00009 2.02923 A51 2.35152 -0.00002 0.00000 -0.00050 -0.00031 2.35120 D1 0.02478 -0.00018 0.00000 0.02389 0.02375 0.04853 D2 -2.71289 0.00019 0.00000 0.01469 0.01454 -2.69835 D3 1.82418 0.00017 0.00000 0.02724 0.02806 1.85224 D4 -2.95036 -0.00027 0.00000 0.02745 0.02759 -2.92277 D5 0.59515 0.00010 0.00000 0.01825 0.01838 0.61353 D6 -1.15097 0.00008 0.00000 0.03080 0.03190 -1.11907 D7 -2.96122 0.00019 0.00000 -0.00557 -0.00500 -2.96623 D8 0.01356 0.00009 0.00000 -0.00875 -0.00875 0.00480 D9 0.01528 0.00015 0.00000 -0.01021 -0.00994 0.00535 D10 2.99006 0.00005 0.00000 -0.01340 -0.01369 2.97638 D11 1.47455 -0.00026 0.00000 -0.01310 -0.01296 1.46159 D12 -2.78725 -0.00083 0.00000 -0.01860 -0.01842 -2.80566 D13 -0.62219 -0.00082 0.00000 -0.01869 -0.01920 -0.64139 D14 -1.27882 0.00037 0.00000 -0.01830 -0.01843 -1.29725 D15 0.74257 -0.00020 0.00000 -0.02380 -0.02388 0.71868 D16 2.90762 -0.00019 0.00000 -0.02389 -0.02466 2.88296 D17 -3.04706 0.00074 0.00000 0.00317 0.00247 -3.04458 D18 -1.02567 0.00017 0.00000 -0.00233 -0.00298 -1.02865 D19 1.13939 0.00017 0.00000 -0.00242 -0.00376 1.13562 D20 -0.98080 0.00094 0.00000 -0.07799 -0.07875 -1.05955 D21 -3.09007 0.00093 0.00000 -0.08302 -0.08331 3.10981 D22 0.96197 0.00089 0.00000 -0.08994 -0.09089 0.87108 D23 1.14924 -0.00015 0.00000 -0.08308 -0.08349 1.06576 D24 -0.96003 -0.00016 0.00000 -0.08811 -0.08805 -1.04807 D25 3.09201 -0.00021 0.00000 -0.09503 -0.09562 2.99639 D26 -3.08110 -0.00047 0.00000 -0.08206 -0.08263 3.11946 D27 1.09282 -0.00048 0.00000 -0.08709 -0.08719 1.00563 D28 -1.13834 -0.00053 0.00000 -0.09401 -0.09476 -1.23310 D29 2.18895 -0.00064 0.00000 -0.00619 -0.00602 2.18292 D30 -2.06747 0.00004 0.00000 0.00038 0.00072 -2.06675 D31 0.08615 -0.00035 0.00000 0.00502 0.00526 0.09141 D32 0.10739 -0.00053 0.00000 -0.00726 -0.00744 0.09995 D33 2.13415 0.00015 0.00000 -0.00070 -0.00070 2.13346 D34 -1.99541 -0.00025 0.00000 0.00394 0.00384 -1.99156 D35 -1.92370 -0.00075 0.00000 -0.00912 -0.00935 -1.93305 D36 0.10306 -0.00007 0.00000 -0.00255 -0.00260 0.10046 D37 2.25669 -0.00047 0.00000 0.00209 0.00193 2.25862 D38 1.66864 -0.00131 0.00000 0.04521 0.04353 1.71216 D39 -2.55861 -0.00029 0.00000 0.05130 0.04973 -2.50888 D40 -0.52633 0.00022 0.00000 0.04578 0.04445 -0.48187 D41 -3.02034 -0.00030 0.00000 0.00870 0.00911 -3.01122 D42 0.49893 -0.00121 0.00000 -0.00748 -0.00754 0.49139 D43 -1.25017 -0.00014 0.00000 -0.00073 -0.00036 -1.25053 D44 1.14823 0.00004 0.00000 0.01469 0.01451 1.16274 D45 -1.61569 -0.00087 0.00000 -0.00148 -0.00215 -1.61784 D46 2.91839 0.00020 0.00000 0.00526 0.00504 2.92343 D47 -0.86808 0.00001 0.00000 0.01420 0.01294 -0.85514 D48 2.65119 -0.00090 0.00000 -0.00197 -0.00371 2.64748 D49 0.90208 0.00017 0.00000 0.00478 0.00347 0.90556 D50 0.01754 -0.00008 0.00000 -0.04678 -0.04739 -0.02985 D51 -3.11392 -0.00018 0.00000 -0.06703 -0.06767 3.10159 D52 -0.01412 0.00021 0.00000 0.05672 0.05733 0.04322 D53 3.11527 0.00028 0.00000 0.06232 0.06340 -3.10452 D54 -0.44630 -0.00008 0.00000 -0.08592 -0.08374 -0.53004 D55 1.94207 -0.00003 0.00000 0.00849 0.00720 1.94927 D56 -2.69986 -0.00010 0.00000 0.00991 0.00996 -2.68990 D57 -0.01437 -0.00008 0.00000 0.01831 0.01873 0.00437 D58 -1.21231 0.00009 0.00000 0.03402 0.03283 -1.17948 D59 0.42894 0.00002 0.00000 0.03545 0.03560 0.46454 D60 3.11443 0.00004 0.00000 0.04384 0.04437 -3.12438 D61 -0.57562 0.00013 0.00000 0.00561 0.00546 -0.57016 D62 2.73276 0.00041 0.00000 0.00987 0.01033 2.74309 D63 2.95662 -0.00038 0.00000 -0.00760 -0.00852 2.94810 D64 -0.01818 -0.00010 0.00000 -0.00333 -0.00365 -0.02183 D65 1.14961 -0.00005 0.00000 0.02769 0.02668 1.17629 D66 -1.82520 0.00023 0.00000 0.03196 0.03155 -1.79365 D67 1.07264 0.00046 0.00000 -0.09162 -0.09152 0.98113 D68 -1.15209 -0.00008 0.00000 -0.09951 -0.10022 -1.25231 D69 3.02668 -0.00012 0.00000 -0.08392 -0.08442 2.94225 D70 3.11757 0.00046 0.00000 -0.08978 -0.08974 3.02784 D71 0.89284 -0.00009 0.00000 -0.09767 -0.09844 0.79440 D72 -1.21158 -0.00013 0.00000 -0.08208 -0.08264 -1.29422 D73 -1.04878 0.00203 0.00000 -0.08475 -0.08424 -1.13303 D74 3.00967 0.00149 0.00000 -0.09264 -0.09295 2.91673 D75 0.90525 0.00144 0.00000 -0.07705 -0.07715 0.82810 D76 0.04442 0.00089 0.00000 0.10720 0.10682 0.15124 D77 1.79858 0.00045 0.00000 0.10281 0.10140 1.89998 D78 -1.84065 0.00075 0.00000 0.06712 0.06596 -1.77469 D79 1.89055 0.00034 0.00000 0.05610 0.05670 1.94725 D80 -2.63847 -0.00009 0.00000 0.05170 0.05128 -2.58719 D81 0.00548 0.00020 0.00000 0.01601 0.01585 0.02132 D82 -1.73933 0.00041 0.00000 0.06833 0.06905 -1.67028 D83 0.01483 -0.00003 0.00000 0.06394 0.06363 0.07846 D84 2.65878 0.00027 0.00000 0.02825 0.02819 2.68697 D85 -1.19478 0.00044 0.00000 0.05036 0.04908 -1.14570 D86 2.50402 0.00024 0.00000 0.08525 0.08316 2.58717 D87 -1.94975 0.00021 0.00000 -0.04594 -0.04442 -1.99417 D88 1.20724 0.00013 0.00000 -0.05301 -0.05207 1.15517 D89 0.00511 -0.00026 0.00000 -0.04535 -0.04556 -0.04045 D90 -3.12108 -0.00035 0.00000 -0.05243 -0.05322 3.10889 D91 2.68420 0.00024 0.00000 -0.06919 -0.06789 2.61631 D92 -0.44199 0.00016 0.00000 -0.07626 -0.07555 -0.51753 Item Value Threshold Converged? Maximum Force 0.010575 0.000450 NO RMS Force 0.001274 0.000300 NO Maximum Displacement 0.241017 0.001800 NO RMS Displacement 0.054511 0.001200 NO Predicted change in Energy=-9.318434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233789 -0.596812 0.329393 2 1 0 -2.188459 -1.117616 0.491109 3 6 0 -0.122087 -1.286114 -0.118362 4 1 0 -0.200761 -2.356665 -0.359703 5 6 0 1.239662 -0.765523 0.195010 6 1 0 1.505538 -1.130754 1.227879 7 1 0 1.997393 -1.208607 -0.503216 8 6 0 1.327135 0.757545 0.164518 9 1 0 1.735941 1.125039 1.148307 10 8 0 -2.314910 0.020387 -2.743892 11 1 0 2.056243 1.081082 -0.626296 12 1 0 0.041802 2.519490 -0.206709 13 6 0 -1.437037 -1.067962 -2.552080 14 6 0 0.010952 1.426707 -0.049675 15 6 0 -1.171192 0.804369 0.370801 16 1 0 -2.079946 1.394516 0.570714 17 6 0 -0.095494 -0.542428 -2.172269 18 1 0 0.810215 -1.117977 -2.376732 19 6 0 -0.189714 0.861754 -2.135789 20 1 0 0.603191 1.578525 -2.371284 21 6 0 -1.605517 1.206915 -2.465600 22 8 0 -2.239679 2.247323 -2.546632 23 8 0 -1.912999 -2.181785 -2.712045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099447 0.000000 3 C 1.382571 2.160958 0.000000 4 H 2.153853 2.492000 1.100234 0.000000 5 C 2.482838 3.458852 1.491167 2.216813 0.000000 6 H 2.931942 3.766778 2.117938 2.633387 1.127342 7 H 3.392354 4.303292 2.155532 2.484052 1.121605 8 C 2.901688 3.997786 2.521271 3.508216 1.525882 9 H 3.529119 4.567529 3.297025 4.259949 2.174693 10 O 3.315846 3.431657 3.661806 3.975470 4.678652 11 H 3.814836 4.909212 3.256798 4.121073 2.179747 12 H 3.409674 4.323142 3.810156 4.884582 3.519596 13 C 2.926803 3.134980 2.774827 2.827658 3.847427 14 C 2.405764 3.406382 2.716950 3.801953 2.524970 15 C 1.403190 2.177920 2.389565 3.386371 2.882305 16 H 2.177063 2.515734 3.390253 4.297485 3.978281 17 C 2.748997 3.435830 2.184562 2.566698 2.726981 18 H 3.431133 4.149284 2.449018 2.573874 2.631066 19 C 3.048709 3.848828 2.947528 3.675980 3.181788 20 H 3.924314 4.822424 3.715890 4.492051 3.533486 21 C 3.347177 3.805968 3.731659 4.371183 4.366280 22 O 4.168025 4.533575 4.781826 5.489677 5.357206 23 O 3.496257 3.386522 3.276704 2.914766 4.516198 6 7 8 9 10 6 H 0.000000 7 H 1.801297 0.000000 8 C 2.174451 2.181941 0.000000 9 H 2.268925 2.870851 1.126949 0.000000 10 O 5.629912 5.012685 4.718765 5.725283 0.000000 11 H 2.938275 2.293749 1.123237 1.803813 4.971545 12 H 4.186269 4.220303 2.212316 2.578889 4.270469 13 C 4.790697 4.001616 4.284043 5.345082 1.411367 14 C 3.225917 3.331145 1.491977 2.121733 3.827032 15 C 3.412355 3.854336 2.507265 3.026345 3.409403 16 H 4.434473 4.955226 3.489832 3.868750 3.595838 17 C 3.804003 2.758570 3.028924 4.142563 2.359941 18 H 3.671083 2.219835 3.200428 4.279484 3.346204 19 C 4.261247 3.425657 2.757373 3.816118 2.365194 20 H 4.594387 3.633398 2.761955 3.725090 3.328955 21 C 5.365179 4.760951 3.964833 4.922638 1.410153 22 O 6.299602 5.837103 4.721433 5.542350 2.236920 23 O 5.321096 4.595342 5.235719 6.257170 2.238774 11 12 13 14 15 11 H 0.000000 12 H 2.510586 0.000000 13 C 4.531009 4.534043 0.000000 14 C 2.152943 1.104439 3.818649 0.000000 15 C 3.389263 2.178649 3.481312 1.400560 0.000000 16 H 4.317306 2.524237 4.028520 2.181232 1.101850 17 C 3.107377 3.641101 1.490027 2.897280 3.072164 18 H 3.074487 4.304721 2.254637 3.539694 3.894910 19 C 2.714958 2.554024 2.335148 2.170555 2.692505 20 H 2.324606 2.426099 3.346507 2.400763 3.356602 21 C 4.099678 3.088544 2.282746 2.915129 2.897560 22 O 4.847964 3.279401 3.411067 3.460281 3.425667 23 O 5.545407 5.674500 1.221774 4.879654 4.355610 16 17 18 19 20 16 H 0.000000 17 C 3.900482 0.000000 18 H 4.832503 1.092415 0.000000 19 C 3.343945 1.407812 2.230974 0.000000 20 H 3.986030 2.241921 2.704443 1.094494 0.000000 21 C 3.078877 2.329465 3.353919 1.494125 2.241736 22 O 3.235836 3.538415 4.544882 2.508176 2.925738 23 O 4.857397 2.506427 2.942791 3.544702 4.537319 21 22 23 21 C 0.000000 22 O 1.221137 0.000000 23 O 3.411534 4.444219 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827622 0.553055 1.489317 2 1 0 -0.310772 1.020590 2.339647 3 6 0 -1.249504 1.315128 0.415649 4 1 0 -1.027948 2.392437 0.386762 5 6 0 -2.391714 0.840722 -0.417342 6 1 0 -3.338671 1.161574 0.103453 7 1 0 -2.387956 1.354603 -1.414292 8 6 0 -2.413640 -0.672969 -0.608589 9 1 0 -3.413427 -1.073908 -0.277399 10 8 0 2.180508 0.053593 0.186808 11 1 0 -2.314900 -0.920130 -1.699837 12 1 0 -1.258546 -2.468872 -0.029939 13 6 0 1.438382 1.168739 -0.257777 14 6 0 -1.364346 -1.388636 0.174226 15 6 0 -0.887219 -0.844044 1.373116 16 1 0 -0.419099 -1.484681 2.137656 17 6 0 0.260596 0.684913 -1.031671 18 1 0 -0.201972 1.311095 -1.798024 19 6 0 0.310049 -0.722025 -1.035461 20 1 0 -0.041631 -1.388410 -1.829293 21 6 0 1.508865 -1.112793 -0.233870 22 8 0 2.004744 -2.175022 0.108110 23 8 0 1.866228 2.266824 0.064541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2538769 0.8545877 0.6490686 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0792415822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.012254 0.000428 -0.001246 Ang= -1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504851200855E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005442126 0.008959378 0.001118555 2 1 -0.001407021 0.000527847 -0.000098997 3 6 0.009013823 -0.003639520 0.000078657 4 1 0.000859317 -0.001767587 -0.000270042 5 6 0.000016600 0.001494721 0.000091955 6 1 0.000048605 0.000466160 -0.000612240 7 1 0.000047339 0.000262119 -0.000189592 8 6 -0.001744926 -0.001010506 -0.000702196 9 1 -0.000204739 -0.000609573 -0.000733991 10 8 0.001458156 0.000116162 0.001947159 11 1 -0.000650451 0.000027864 0.000247152 12 1 -0.000749255 -0.001855795 0.001192632 13 6 -0.000299502 0.000955914 0.001094523 14 6 -0.008997989 -0.004219689 0.003621326 15 6 0.008118996 0.002730610 -0.002761747 16 1 0.001334047 -0.000450260 -0.000333638 17 6 -0.002789538 0.002843973 -0.003867847 18 1 -0.000411965 -0.000591536 0.001446415 19 6 -0.001240914 -0.003132344 -0.002902438 20 1 0.000488669 -0.001285258 0.002302472 21 6 -0.000067242 -0.000822987 0.000493629 22 8 0.001289048 -0.001991538 -0.000490090 23 8 0.001331069 0.002991844 -0.000671658 ------------------------------------------------------------------- Cartesian Forces: Max 0.009013823 RMS 0.002712558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010810355 RMS 0.001400638 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 28 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 --- -0.05661 0.00036 0.00140 0.00858 0.01265 Eigenvalues --- 0.01417 0.01743 0.01917 0.02196 0.02827 Eigenvalues --- 0.03078 0.03203 0.03440 0.03760 0.03838 Eigenvalues --- 0.03933 0.04560 0.05001 0.05095 0.05661 Eigenvalues --- 0.06258 0.06663 0.07155 0.07518 0.07640 Eigenvalues --- 0.08462 0.09212 0.09334 0.09590 0.10426 Eigenvalues --- 0.10700 0.11505 0.12952 0.14613 0.15735 Eigenvalues --- 0.15918 0.18850 0.21353 0.24998 0.25087 Eigenvalues --- 0.26548 0.27898 0.29682 0.30645 0.31320 Eigenvalues --- 0.31441 0.31509 0.32089 0.32685 0.32769 Eigenvalues --- 0.32878 0.33027 0.34074 0.34094 0.34491 Eigenvalues --- 0.37625 0.41813 0.42284 0.44931 0.53546 Eigenvalues --- 0.57483 0.96213 1.017171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D84 D80 D56 1 0.49989 0.48410 0.18425 -0.18025 -0.16084 D91 D2 D62 D59 D13 1 0.14917 -0.13787 0.13633 -0.13526 0.12851 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00216 -0.00090 0.00261 -0.05661 2 R2 0.05398 -0.09851 -0.00029 0.00036 3 R3 -0.03485 0.07087 0.00120 0.00140 4 R4 0.00641 -0.00651 -0.00137 0.00858 5 R5 0.01907 -0.02333 0.00021 0.01265 6 R6 -0.25356 0.49989 -0.00071 0.01417 7 R7 -0.00257 0.00708 0.00027 0.01743 8 R8 -0.00131 0.00395 0.00023 0.01917 9 R9 0.00802 0.01508 0.00042 0.02196 10 R10 -0.00182 0.00285 0.00029 0.02827 11 R11 -0.00328 0.00386 -0.00051 0.03078 12 R12 0.01934 -0.01761 -0.00007 0.03203 13 R13 -0.00047 -0.01188 0.00023 0.03440 14 R14 0.00038 -0.01392 -0.00036 0.03760 15 R15 0.33204 0.09531 0.00003 0.03838 16 R16 0.00601 -0.00755 0.00012 0.03933 17 R17 0.00355 -0.02039 -0.00042 0.04560 18 R18 0.00067 -0.01054 -0.00035 0.05001 19 R19 0.05020 -0.12106 -0.00013 0.05095 20 R20 -0.22290 0.48410 0.00068 0.05661 21 R21 -0.00238 -0.00320 -0.00019 0.06258 22 R22 0.01087 -0.01080 -0.00076 0.06663 23 R23 0.05556 -0.11420 0.00015 0.07155 24 R24 0.00343 -0.00795 -0.00004 0.07518 25 R25 0.00430 -0.01759 0.00004 0.07640 26 R26 0.00073 -0.00982 -0.00008 0.08462 27 A1 -0.00655 0.00504 -0.00035 0.09212 28 A2 0.02548 -0.03152 -0.00037 0.09334 29 A3 -0.01755 0.02427 -0.00019 0.09590 30 A4 -0.01605 0.01808 0.00010 0.10426 31 A5 -0.04601 0.02305 -0.00072 0.10700 32 A6 0.07752 -0.06678 0.00023 0.11505 33 A7 0.00339 0.01228 -0.00044 0.12952 34 A8 0.00999 -0.02993 0.00131 0.14613 35 A9 0.06445 -0.04139 0.00064 0.15735 36 A10 0.00540 -0.01988 0.00068 0.15918 37 A11 -0.00120 0.01056 -0.00256 0.18850 38 A12 -0.01407 0.01838 0.00011 0.21353 39 A13 0.00342 -0.01308 0.00010 0.24998 40 A14 0.00006 -0.00757 -0.00027 0.25087 41 A15 0.00740 0.00849 -0.00024 0.26548 42 A16 0.00060 -0.01080 0.00029 0.27898 43 A17 0.01706 -0.00420 -0.00012 0.29682 44 A18 -0.01980 0.01654 -0.00017 0.30645 45 A19 -0.00180 -0.00503 -0.00027 0.31320 46 A20 0.00681 -0.00440 0.00035 0.31441 47 A21 -0.00212 0.00636 -0.00043 0.31509 48 A22 0.00800 -0.01350 -0.00103 0.32089 49 A23 -0.07878 0.04474 0.00033 0.32685 50 A24 0.00364 -0.00823 -0.00057 0.32769 51 A25 -0.00081 0.00340 0.00125 0.32878 52 A26 -0.00278 0.00459 -0.00013 0.33027 53 A27 0.00108 0.01941 -0.00068 0.34074 54 A28 -0.04750 0.02094 -0.00020 0.34094 55 A29 0.08762 -0.04135 -0.00116 0.34491 56 A30 -0.01334 0.00978 -0.00281 0.37625 57 A31 0.01425 -0.04090 0.01364 0.41813 58 A32 0.06168 -0.05483 0.00416 0.42284 59 A33 -0.01961 0.02783 -0.00742 0.44931 60 A34 0.02688 -0.02822 -0.00372 0.53546 61 A35 -0.00564 -0.00050 -0.00211 0.57483 62 A36 0.07676 -0.05775 0.00053 0.96213 63 A37 0.10256 -0.10690 -0.00421 1.01717 64 A38 -0.00485 -0.00789 0.000001000.00000 65 A39 -0.02554 0.02155 0.000001000.00000 66 A40 -0.00688 0.01445 0.000001000.00000 67 A41 -0.05298 0.04919 0.000001000.00000 68 A42 0.01022 -0.01592 0.000001000.00000 69 A43 0.09724 -0.08762 0.000001000.00000 70 A44 0.06536 -0.06150 0.000001000.00000 71 A45 -0.05698 0.04552 0.000001000.00000 72 A46 -0.00996 0.01649 0.000001000.00000 73 A47 -0.02691 0.02717 0.000001000.00000 74 A48 -0.03647 0.04407 0.000001000.00000 75 A49 0.00506 -0.01064 0.000001000.00000 76 A50 -0.00160 0.00587 0.000001000.00000 77 A51 -0.00349 0.00508 0.000001000.00000 78 D1 0.00056 0.01722 0.000001000.00000 79 D2 0.16719 -0.13787 0.000001000.00000 80 D3 0.05635 -0.05498 0.000001000.00000 81 D4 -0.01108 0.03490 0.000001000.00000 82 D5 0.15556 -0.12019 0.000001000.00000 83 D6 0.04472 -0.03730 0.000001000.00000 84 D7 -0.02800 0.00692 0.000001000.00000 85 D8 -0.01804 0.00118 0.000001000.00000 86 D9 -0.01963 -0.00703 0.000001000.00000 87 D10 -0.00966 -0.01277 0.000001000.00000 88 D11 -0.10842 0.11673 0.000001000.00000 89 D12 -0.10197 0.09559 0.000001000.00000 90 D13 -0.10356 0.12851 0.000001000.00000 91 D14 0.05704 -0.03485 0.000001000.00000 92 D15 0.06349 -0.05599 0.000001000.00000 93 D16 0.06190 -0.02308 0.000001000.00000 94 D17 0.01132 0.01882 0.000001000.00000 95 D18 0.01777 -0.00232 0.000001000.00000 96 D19 0.01618 0.03060 0.000001000.00000 97 D20 -0.02552 0.00688 0.000001000.00000 98 D21 -0.01893 0.00348 0.000001000.00000 99 D22 -0.00381 -0.00222 0.000001000.00000 100 D23 -0.02111 0.00215 0.000001000.00000 101 D24 -0.01452 -0.00124 0.000001000.00000 102 D25 0.00060 -0.00695 0.000001000.00000 103 D26 -0.00471 0.00297 0.000001000.00000 104 D27 0.00189 -0.00042 0.000001000.00000 105 D28 0.01700 -0.00613 0.000001000.00000 106 D29 -0.07066 -0.01034 0.000001000.00000 107 D30 -0.06278 -0.02502 0.000001000.00000 108 D31 -0.06683 -0.00794 0.000001000.00000 109 D32 -0.06850 0.00822 0.000001000.00000 110 D33 -0.06061 -0.00645 0.000001000.00000 111 D34 -0.06467 0.01063 0.000001000.00000 112 D35 -0.07687 0.02358 0.000001000.00000 113 D36 -0.06899 0.00890 0.000001000.00000 114 D37 -0.07305 0.02598 0.000001000.00000 115 D38 -0.06794 -0.01094 0.000001000.00000 116 D39 -0.05920 -0.02885 0.000001000.00000 117 D40 -0.05324 -0.03358 0.000001000.00000 118 D41 0.02521 0.03475 0.000001000.00000 119 D42 0.20284 -0.11428 0.000001000.00000 120 D43 0.08695 -0.02907 0.000001000.00000 121 D44 0.03212 0.04104 0.000001000.00000 122 D45 0.20974 -0.10799 0.000001000.00000 123 D46 0.09385 -0.02278 0.000001000.00000 124 D47 0.03158 0.04613 0.000001000.00000 125 D48 0.20920 -0.10290 0.000001000.00000 126 D49 0.09331 -0.01769 0.000001000.00000 127 D50 -0.00310 -0.03560 0.000001000.00000 128 D51 0.00131 -0.05578 0.000001000.00000 129 D52 0.00357 0.03381 0.000001000.00000 130 D53 -0.00078 0.07692 0.000001000.00000 131 D54 0.18318 -0.08560 0.000001000.00000 132 D55 0.02382 -0.00347 0.000001000.00000 133 D56 0.18702 -0.16084 0.000001000.00000 134 D57 0.00164 0.02340 0.000001000.00000 135 D58 0.01821 0.02211 0.000001000.00000 136 D59 0.18140 -0.13526 0.000001000.00000 137 D60 -0.00398 0.04898 0.000001000.00000 138 D61 -0.16607 0.12776 0.000001000.00000 139 D62 -0.17940 0.13633 0.000001000.00000 140 D63 0.01671 -0.02986 0.000001000.00000 141 D64 0.00339 -0.02129 0.000001000.00000 142 D65 -0.03532 0.05015 0.000001000.00000 143 D66 -0.04864 0.05872 0.000001000.00000 144 D67 -0.00349 -0.00360 0.000001000.00000 145 D68 0.02146 -0.01866 0.000001000.00000 146 D69 0.01652 -0.01696 0.000001000.00000 147 D70 0.01712 0.00090 0.000001000.00000 148 D71 0.04207 -0.01416 0.000001000.00000 149 D72 0.03713 -0.01245 0.000001000.00000 150 D73 0.01875 -0.00800 0.000001000.00000 151 D74 0.04370 -0.02307 0.000001000.00000 152 D75 0.03876 -0.02136 0.000001000.00000 153 D76 -0.00767 -0.00895 0.000001000.00000 154 D77 0.10461 -0.11806 0.000001000.00000 155 D78 -0.08144 0.06018 0.000001000.00000 156 D79 0.07398 -0.07113 0.000001000.00000 157 D80 0.18625 -0.18025 0.000001000.00000 158 D81 0.00021 -0.00201 0.000001000.00000 159 D82 -0.11332 0.11512 0.000001000.00000 160 D83 -0.00105 0.00600 0.000001000.00000 161 D84 -0.18709 0.18425 0.000001000.00000 162 D85 -0.15948 0.07115 0.000001000.00000 163 D86 0.04413 -0.12480 0.000001000.00000 164 D87 -0.03729 0.01751 0.000001000.00000 165 D88 -0.03184 -0.03687 0.000001000.00000 166 D89 -0.00207 -0.01990 0.000001000.00000 167 D90 0.00339 -0.07429 0.000001000.00000 168 D91 -0.18270 0.14917 0.000001000.00000 169 D92 -0.17724 0.09478 0.000001000.00000 RFO step: Lambda0=1.202973300D-04 Lambda=-1.56644155D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04535939 RMS(Int)= 0.00123994 Iteration 2 RMS(Cart)= 0.00148728 RMS(Int)= 0.00049062 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00049061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07765 0.00096 0.00000 0.00165 0.00165 2.07931 R2 2.61268 0.00795 0.00000 0.01818 0.01827 2.63095 R3 2.65164 -0.00371 0.00000 -0.01143 -0.01103 2.64062 R4 2.07914 0.00172 0.00000 0.00352 0.00352 2.08266 R5 2.81790 -0.00182 0.00000 -0.00183 -0.00186 2.81604 R6 4.12822 0.00041 0.00000 -0.03680 -0.03656 4.09167 R7 2.13037 -0.00070 0.00000 -0.00187 -0.00187 2.12850 R8 2.11953 0.00005 0.00000 0.00073 0.00073 2.12026 R9 2.88350 -0.00263 0.00000 -0.00502 -0.00552 2.87798 R10 2.12963 -0.00091 0.00000 -0.00211 -0.00211 2.12751 R11 2.12261 -0.00069 0.00000 -0.00060 -0.00049 2.12212 R12 2.81943 -0.00014 0.00000 -0.00199 -0.00195 2.81748 R13 2.66710 -0.00242 0.00000 -0.00427 -0.00429 2.66280 R14 2.66480 -0.00278 0.00000 -0.00296 -0.00310 2.66170 R15 4.39287 -0.00117 0.00000 -0.17128 -0.17101 4.22186 R16 2.08709 -0.00203 0.00000 -0.00336 -0.00336 2.08373 R17 2.81574 -0.00238 0.00000 -0.00267 -0.00254 2.81320 R18 2.30882 -0.00316 0.00000 -0.00230 -0.00230 2.30652 R19 2.64667 -0.01081 0.00000 -0.01309 -0.01280 2.63387 R20 4.10176 0.00085 0.00000 -0.01696 -0.01805 4.08371 R21 2.08219 -0.00140 0.00000 -0.00233 -0.00233 2.07986 R22 2.06436 -0.00030 0.00000 0.00065 0.00065 2.06501 R23 2.66038 -0.00373 0.00000 0.00112 0.00134 2.66171 R24 2.06829 -0.00109 0.00000 -0.00209 -0.00156 2.06674 R25 2.82349 -0.00221 0.00000 -0.00742 -0.00748 2.81601 R26 2.30762 -0.00233 0.00000 -0.00137 -0.00137 2.30624 A1 2.10559 0.00161 0.00000 0.00272 0.00290 2.10849 A2 2.10298 -0.00050 0.00000 -0.00251 -0.00240 2.10058 A3 2.06183 -0.00110 0.00000 0.00043 0.00009 2.06193 A4 2.09285 0.00145 0.00000 0.00207 0.00226 2.09511 A5 2.08539 -0.00120 0.00000 0.00099 0.00122 2.08661 A6 1.71585 -0.00181 0.00000 -0.01779 -0.01799 1.69786 A7 2.03879 -0.00004 0.00000 -0.00610 -0.00651 2.03228 A8 1.69701 -0.00006 0.00000 0.00927 0.00994 1.70695 A9 1.63847 0.00133 0.00000 0.01700 0.01644 1.65491 A10 1.87005 0.00086 0.00000 0.00191 0.00200 1.87206 A11 1.92645 0.00030 0.00000 -0.00191 -0.00187 1.92458 A12 1.97863 -0.00140 0.00000 0.00086 0.00064 1.97927 A13 1.85776 -0.00015 0.00000 0.00107 0.00104 1.85880 A14 1.90516 -0.00027 0.00000 -0.00149 -0.00109 1.90407 A15 1.92106 0.00073 0.00000 -0.00037 -0.00062 1.92045 A16 1.90588 -0.00037 0.00000 -0.00168 -0.00127 1.90461 A17 1.91643 -0.00086 0.00000 0.00136 0.00019 1.91662 A18 1.98229 0.00115 0.00000 0.00034 0.00045 1.98274 A19 1.86003 0.00010 0.00000 -0.00253 -0.00201 1.85802 A20 1.87453 -0.00048 0.00000 0.00282 0.00249 1.87702 A21 1.92023 0.00040 0.00000 -0.00051 0.00000 1.92023 A22 1.88506 -0.00087 0.00000 -0.00049 -0.00081 1.88425 A23 1.75625 0.00003 0.00000 0.01175 0.01037 1.76662 A24 1.89936 0.00081 0.00000 0.00320 0.00319 1.90254 A25 2.02962 -0.00064 0.00000 -0.00135 -0.00141 2.02821 A26 2.35415 -0.00017 0.00000 -0.00166 -0.00173 2.35242 A27 2.02589 -0.00013 0.00000 -0.00032 -0.00005 2.02584 A28 2.09694 0.00133 0.00000 0.00206 0.00207 2.09901 A29 1.67378 -0.00061 0.00000 -0.01832 -0.01901 1.65477 A30 2.10125 -0.00131 0.00000 -0.00746 -0.00773 2.09352 A31 1.69458 0.00031 0.00000 0.01769 0.01789 1.71247 A32 1.66579 0.00059 0.00000 0.01584 0.01602 1.68181 A33 2.06293 0.00160 0.00000 0.00093 0.00077 2.06370 A34 2.09831 -0.00039 0.00000 0.00141 0.00144 2.09975 A35 2.10902 -0.00118 0.00000 -0.00208 -0.00200 2.10702 A36 1.67964 0.00100 0.00000 0.03964 0.04092 1.72056 A37 1.57750 -0.00086 0.00000 -0.02025 -0.02006 1.55745 A38 1.89059 -0.00051 0.00000 -0.00354 -0.00511 1.88548 A39 2.10940 0.00016 0.00000 -0.00353 -0.00360 2.10580 A40 1.87354 -0.00055 0.00000 -0.00452 -0.00485 1.86869 A41 2.19671 0.00064 0.00000 0.00275 0.00316 2.19987 A42 1.85285 0.00050 0.00000 0.01594 0.01451 1.86736 A43 1.54015 0.00001 0.00000 0.00186 0.00209 1.54225 A44 1.81278 -0.00083 0.00000 -0.03718 -0.03615 1.77663 A45 2.21322 -0.00036 0.00000 -0.00846 -0.00782 2.20540 A46 1.86305 0.00036 0.00000 0.00288 0.00285 1.86591 A47 2.08024 0.00011 0.00000 0.01431 0.01382 2.09406 A48 1.72256 0.00041 0.00000 0.06101 0.06036 1.78292 A49 1.90273 0.00027 0.00000 0.00083 0.00059 1.90332 A50 2.02923 -0.00025 0.00000 -0.00095 -0.00083 2.02840 A51 2.35120 -0.00002 0.00000 0.00008 0.00019 2.35140 D1 0.04853 0.00013 0.00000 -0.02164 -0.02176 0.02678 D2 -2.69835 -0.00047 0.00000 -0.01159 -0.01175 -2.71010 D3 1.85224 -0.00066 0.00000 -0.02117 -0.02057 1.83166 D4 -2.92277 0.00013 0.00000 -0.02557 -0.02550 -2.94827 D5 0.61353 -0.00047 0.00000 -0.01552 -0.01549 0.59804 D6 -1.11907 -0.00066 0.00000 -0.02510 -0.02432 -1.14339 D7 -2.96623 -0.00007 0.00000 0.00259 0.00295 -2.96328 D8 0.00480 0.00001 0.00000 0.00408 0.00407 0.00887 D9 0.00535 0.00015 0.00000 0.00705 0.00721 0.01256 D10 2.97638 0.00023 0.00000 0.00854 0.00833 2.98470 D11 1.46159 0.00086 0.00000 0.02514 0.02524 1.48683 D12 -2.80566 0.00131 0.00000 0.02648 0.02662 -2.77904 D13 -0.64139 0.00146 0.00000 0.02516 0.02484 -0.61654 D14 -1.29725 -0.00007 0.00000 0.03313 0.03303 -1.26422 D15 0.71868 0.00039 0.00000 0.03448 0.03441 0.75309 D16 2.88296 0.00054 0.00000 0.03316 0.03263 2.91559 D17 -3.04458 -0.00069 0.00000 0.01468 0.01427 -3.03032 D18 -1.02865 -0.00023 0.00000 0.01602 0.01565 -1.01300 D19 1.13562 -0.00008 0.00000 0.01470 0.01387 1.14949 D20 -1.05955 -0.00065 0.00000 0.06681 0.06626 -0.99329 D21 3.10981 -0.00077 0.00000 0.07010 0.06987 -3.10351 D22 0.87108 -0.00097 0.00000 0.07672 0.07606 0.94714 D23 1.06576 0.00041 0.00000 0.06701 0.06671 1.13246 D24 -1.04807 0.00029 0.00000 0.07031 0.07031 -0.97776 D25 2.99639 0.00009 0.00000 0.07692 0.07650 3.07289 D26 3.11946 0.00060 0.00000 0.06516 0.06471 -3.09902 D27 1.00563 0.00048 0.00000 0.06846 0.06831 1.07394 D28 -1.23310 0.00028 0.00000 0.07508 0.07450 -1.15859 D29 2.18292 0.00032 0.00000 -0.01894 -0.01881 2.16412 D30 -2.06675 -0.00026 0.00000 -0.02218 -0.02185 -2.08860 D31 0.09141 0.00044 0.00000 -0.02156 -0.02138 0.07004 D32 0.09995 0.00032 0.00000 -0.02087 -0.02100 0.07895 D33 2.13346 -0.00026 0.00000 -0.02411 -0.02404 2.10942 D34 -1.99156 0.00044 0.00000 -0.02349 -0.02356 -2.01513 D35 -1.93305 0.00025 0.00000 -0.02110 -0.02126 -1.95432 D36 0.10046 -0.00033 0.00000 -0.02434 -0.02430 0.07615 D37 2.25862 0.00036 0.00000 -0.02372 -0.02383 2.23479 D38 1.71216 0.00071 0.00000 -0.04191 -0.04310 1.66907 D39 -2.50888 -0.00013 0.00000 -0.04461 -0.04564 -2.55451 D40 -0.48187 -0.00043 0.00000 -0.04294 -0.04381 -0.52568 D41 -3.01122 -0.00012 0.00000 0.00015 0.00043 -3.01079 D42 0.49139 0.00049 0.00000 0.01851 0.01846 0.50985 D43 -1.25053 -0.00011 0.00000 0.01061 0.01080 -1.23973 D44 1.16274 -0.00004 0.00000 0.00009 0.00000 1.16274 D45 -1.61784 0.00056 0.00000 0.01845 0.01803 -1.59980 D46 2.92343 -0.00003 0.00000 0.01054 0.01037 2.93380 D47 -0.85514 -0.00010 0.00000 0.00179 0.00101 -0.85413 D48 2.64748 0.00050 0.00000 0.02015 0.01904 2.66652 D49 0.90556 -0.00009 0.00000 0.01225 0.01138 0.91694 D50 -0.02985 0.00028 0.00000 0.03510 0.03470 0.00485 D51 3.10159 0.00037 0.00000 0.05058 0.05014 -3.13145 D52 0.04322 -0.00039 0.00000 -0.04194 -0.04157 0.00165 D53 -3.10452 -0.00040 0.00000 -0.04678 -0.04612 3.13255 D54 -0.53004 0.00014 0.00000 0.07899 0.08006 -0.44998 D55 1.94927 -0.00036 0.00000 -0.00435 -0.00519 1.94408 D56 -2.68990 -0.00074 0.00000 -0.00461 -0.00461 -2.69451 D57 0.00437 -0.00007 0.00000 -0.01445 -0.01415 -0.00979 D58 -1.17948 -0.00047 0.00000 -0.02394 -0.02472 -1.20420 D59 0.46454 -0.00084 0.00000 -0.02421 -0.02414 0.44040 D60 -3.12438 -0.00017 0.00000 -0.03405 -0.03368 3.12512 D61 -0.57016 0.00012 0.00000 -0.00923 -0.00927 -0.57943 D62 2.74309 -0.00004 0.00000 -0.01108 -0.01075 2.73234 D63 2.94810 0.00048 0.00000 0.00834 0.00776 2.95587 D64 -0.02183 0.00032 0.00000 0.00648 0.00629 -0.01555 D65 1.17629 0.00003 0.00000 -0.02070 -0.02144 1.15485 D66 -1.79365 -0.00013 0.00000 -0.02256 -0.02292 -1.81656 D67 0.98113 0.00020 0.00000 0.07435 0.07444 1.05557 D68 -1.25231 0.00048 0.00000 0.07967 0.07919 -1.17312 D69 2.94225 0.00045 0.00000 0.06828 0.06795 3.01020 D70 3.02784 0.00001 0.00000 0.07368 0.07374 3.10157 D71 0.79440 0.00029 0.00000 0.07900 0.07848 0.87289 D72 -1.29422 0.00026 0.00000 0.06760 0.06724 -1.22698 D73 -1.13303 -0.00116 0.00000 0.07260 0.07295 -1.06008 D74 2.91673 -0.00087 0.00000 0.07792 0.07770 2.99442 D75 0.82810 -0.00091 0.00000 0.06653 0.06646 0.89456 D76 0.15124 -0.00143 0.00000 -0.08597 -0.08630 0.06494 D77 1.89998 -0.00116 0.00000 -0.07419 -0.07522 1.82476 D78 -1.77469 -0.00086 0.00000 -0.05215 -0.05295 -1.82764 D79 1.94725 -0.00073 0.00000 -0.04462 -0.04427 1.90298 D80 -2.58719 -0.00046 0.00000 -0.03284 -0.03319 -2.62039 D81 0.02132 -0.00016 0.00000 -0.01080 -0.01092 0.01040 D82 -1.67028 -0.00020 0.00000 -0.05730 -0.05687 -1.72716 D83 0.07846 0.00007 0.00000 -0.04552 -0.04580 0.03266 D84 2.68697 0.00037 0.00000 -0.02349 -0.02352 2.66345 D85 -1.14570 -0.00062 0.00000 -0.04842 -0.04919 -1.19489 D86 2.58717 -0.00099 0.00000 -0.06871 -0.07003 2.51714 D87 -1.99417 -0.00003 0.00000 0.02965 0.03064 -1.96353 D88 1.15517 -0.00002 0.00000 0.03577 0.03639 1.19156 D89 -0.04045 0.00031 0.00000 0.03277 0.03265 -0.00780 D90 3.10889 0.00033 0.00000 0.03888 0.03839 -3.13590 D91 2.61631 0.00041 0.00000 0.04489 0.04565 2.66196 D92 -0.51753 0.00042 0.00000 0.05101 0.05140 -0.46614 Item Value Threshold Converged? Maximum Force 0.010810 0.000450 NO RMS Force 0.001401 0.000300 NO Maximum Displacement 0.199388 0.001800 NO RMS Displacement 0.045256 0.001200 NO Predicted change in Energy=-8.907531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223277 -0.621621 0.324844 2 1 0 -2.170037 -1.158584 0.486168 3 6 0 -0.088164 -1.295019 -0.118307 4 1 0 -0.136821 -2.374238 -0.336348 5 6 0 1.261065 -0.739325 0.184079 6 1 0 1.550747 -1.104408 1.209491 7 1 0 2.021332 -1.154960 -0.528739 8 6 0 1.306327 0.782857 0.165986 9 1 0 1.697231 1.152059 1.155118 10 8 0 -2.324793 0.076777 -2.708803 11 1 0 2.034134 1.132792 -0.614347 12 1 0 -0.022003 2.509659 -0.204911 13 6 0 -1.489764 -1.044816 -2.534729 14 6 0 -0.024567 1.417054 -0.056338 15 6 0 -1.187833 0.774729 0.364220 16 1 0 -2.105503 1.348158 0.565266 17 6 0 -0.125437 -0.580339 -2.161836 18 1 0 0.751117 -1.196105 -2.377719 19 6 0 -0.162082 0.827360 -2.130774 20 1 0 0.671077 1.502555 -2.345420 21 6 0 -1.555294 1.232255 -2.470795 22 8 0 -2.134167 2.299851 -2.591410 23 8 0 -2.006801 -2.135280 -2.717252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100323 0.000000 3 C 1.392239 2.172142 0.000000 4 H 2.165463 2.507651 1.102099 0.000000 5 C 2.491109 3.469798 1.490185 2.213113 0.000000 6 H 2.951422 3.790827 2.117879 2.617246 1.126354 7 H 3.397137 4.312496 2.153611 2.486217 1.121993 8 C 2.897704 3.994599 2.518531 3.507458 1.522962 9 H 3.516341 4.554374 3.285945 4.245348 2.170366 10 O 3.302138 3.428981 3.687141 4.052560 4.679014 11 H 3.817168 4.912900 3.262586 4.133955 2.177140 12 H 3.395381 4.306698 3.806239 4.887014 3.514751 13 C 2.902975 3.098633 2.804671 2.903566 3.879729 14 C 2.395496 3.395772 2.713527 3.803275 2.522027 15 C 1.397355 2.171934 2.392899 3.392848 2.884772 16 H 2.171670 2.508820 3.394601 4.306373 3.979530 17 C 2.718553 3.395096 2.165218 2.559415 2.729648 18 H 3.395896 4.091014 2.412285 2.518655 2.651698 19 C 3.042325 3.850226 2.925745 3.670263 3.136621 20 H 3.902693 4.813677 3.655531 4.440562 3.431104 21 C 3.370858 3.851966 3.751504 4.424332 4.343657 22 O 4.227204 4.629638 4.819280 5.560737 5.335497 23 O 3.487037 3.352981 3.337923 3.036879 4.587523 6 7 8 9 10 6 H 0.000000 7 H 1.801513 0.000000 8 C 2.170349 2.179222 0.000000 9 H 2.261870 2.874500 1.125832 0.000000 10 O 5.636315 5.015841 4.684869 5.680035 0.000000 11 H 2.926621 2.289389 1.122977 1.801356 4.949966 12 H 4.187548 4.208268 2.209948 2.578473 4.182252 13 C 4.823634 4.045234 4.295623 5.347725 1.409095 14 C 3.231363 3.320260 1.490944 2.121894 3.758053 15 C 3.427165 3.849651 2.502039 3.015210 3.350118 16 H 4.449525 4.949061 3.481318 3.853201 3.519094 17 C 3.801327 2.757863 3.054015 4.162391 2.359692 18 H 3.676397 2.243628 3.270319 4.346256 3.345306 19 C 4.221715 3.356099 2.726410 3.789401 2.361104 20 H 4.495272 3.490832 2.688618 3.664642 3.337684 21 C 5.352755 4.718329 3.917071 4.871611 1.408511 22 O 6.293999 5.784333 4.662779 5.480284 2.234317 23 O 5.397978 4.687907 5.273083 6.286629 2.234813 11 12 13 14 15 11 H 0.000000 12 H 2.508207 0.000000 13 C 4.565928 4.496295 0.000000 14 C 2.151843 1.102663 3.788143 0.000000 15 C 3.386277 2.166345 3.435958 1.393785 0.000000 16 H 4.309810 2.506637 3.964268 2.172886 1.100617 17 C 3.161216 3.659009 1.488683 2.903942 3.057099 18 H 3.190513 4.364802 2.251464 3.580377 3.893834 19 C 2.686299 2.560996 2.330442 2.161004 2.698135 20 H 2.234113 2.465034 3.345770 2.393978 3.365624 21 C 4.042312 3.019433 2.278910 2.864765 2.895110 22 O 4.758733 3.193843 3.406650 3.414138 3.457932 23 O 5.606395 5.641520 1.220555 4.860947 4.316751 16 17 18 19 20 16 H 0.000000 17 C 3.882891 0.000000 18 H 4.826460 1.092758 0.000000 19 C 3.364038 1.408518 2.233680 0.000000 20 H 4.025584 2.237541 2.700041 1.093671 0.000000 21 C 3.087690 2.329258 3.350392 1.490166 2.246222 22 O 3.297142 3.537658 4.537867 2.503904 2.926703 23 O 4.787380 2.503170 2.933163 3.538952 4.532454 21 22 23 21 C 0.000000 22 O 1.220411 0.000000 23 O 3.406595 4.438744 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835767 0.632729 1.460823 2 1 0 -0.326680 1.148138 2.289011 3 6 0 -1.281278 1.339787 0.347307 4 1 0 -1.103552 2.425090 0.275511 5 6 0 -2.403861 0.795868 -0.467930 6 1 0 -3.363010 1.129220 0.019494 7 1 0 -2.393858 1.248755 -1.494410 8 6 0 -2.397847 -0.723785 -0.568084 9 1 0 -3.387086 -1.121231 -0.206226 10 8 0 2.160465 0.023929 0.213397 11 1 0 -2.304457 -1.034037 -1.643304 12 1 0 -1.204039 -2.457878 0.103939 13 6 0 1.453177 1.152163 -0.247448 14 6 0 -1.328815 -1.371384 0.244751 15 6 0 -0.867586 -0.763376 1.411040 16 1 0 -0.390634 -1.358446 2.204618 17 6 0 0.266882 0.697152 -1.023235 18 1 0 -0.172084 1.334380 -1.794837 19 6 0 0.289861 -0.711177 -1.025664 20 1 0 -0.101286 -1.364687 -1.810549 21 6 0 1.484421 -1.126512 -0.237554 22 8 0 1.979090 -2.198494 0.071575 23 8 0 1.919389 2.239803 0.051618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577781 0.8568210 0.6504178 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5284893591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010858 -0.000470 0.001566 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513773045114E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639537 0.000747578 0.000199532 2 1 -0.000200582 -0.000046164 -0.000068543 3 6 0.000983538 -0.000616426 -0.000500134 4 1 0.000060641 -0.000190947 0.000030968 5 6 -0.000013157 0.000183855 0.000157758 6 1 0.000214287 -0.000001613 -0.000060396 7 1 -0.000027199 0.000098575 -0.000147012 8 6 -0.000031856 0.000052098 -0.000101886 9 1 -0.000001587 -0.000098433 0.000055777 10 8 -0.000151370 -0.000030054 0.000295685 11 1 -0.000162200 0.000174142 0.000215915 12 1 -0.000113200 -0.000185153 0.000086243 13 6 0.000070389 0.000126888 0.000108273 14 6 -0.000797679 -0.000146649 -0.000280576 15 6 0.000697290 0.000271955 -0.000194188 16 1 0.000064565 0.000071777 -0.000022244 17 6 -0.000436629 -0.000114659 -0.000260381 18 1 -0.000056413 -0.000111848 0.000252582 19 6 0.000417478 0.000237484 -0.000038736 20 1 0.000090086 -0.000490598 0.000428186 21 6 0.000140243 0.000024785 0.000002239 22 8 -0.000081587 0.000205263 -0.000034542 23 8 -0.000025520 -0.000161857 -0.000124520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983538 RMS 0.000285768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963698 RMS 0.000138092 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 15 25 26 27 28 29 32 33 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 --- -0.05651 -0.00234 0.00193 0.00839 0.01248 Eigenvalues --- 0.01407 0.01740 0.01915 0.02192 0.02808 Eigenvalues --- 0.03105 0.03177 0.03444 0.03751 0.03841 Eigenvalues --- 0.03935 0.04531 0.04969 0.05078 0.05639 Eigenvalues --- 0.06249 0.06625 0.07146 0.07507 0.07611 Eigenvalues --- 0.08416 0.09095 0.09351 0.09599 0.10389 Eigenvalues --- 0.10766 0.11494 0.13071 0.14651 0.15750 Eigenvalues --- 0.15925 0.18921 0.21330 0.24998 0.25086 Eigenvalues --- 0.26483 0.27840 0.29664 0.30646 0.31320 Eigenvalues --- 0.31442 0.31513 0.32082 0.32691 0.32774 Eigenvalues --- 0.32909 0.33036 0.34075 0.34096 0.34514 Eigenvalues --- 0.37744 0.42185 0.42539 0.45154 0.53627 Eigenvalues --- 0.57552 0.96214 1.017681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D84 D80 D56 1 0.50046 0.48662 0.18548 -0.17829 -0.16137 D91 D62 D2 D59 D61 1 0.15119 0.13729 -0.13722 -0.13640 0.12698 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00222 -0.00097 -0.00012 -0.05651 2 R2 0.05290 -0.09871 0.00020 -0.00234 3 R3 -0.03366 0.07222 -0.00056 0.00193 4 R4 0.00619 -0.00678 -0.00023 0.00839 5 R5 0.02057 -0.02411 0.00004 0.01248 6 R6 -0.24996 0.50046 -0.00015 0.01407 7 R7 -0.00246 0.00705 0.00004 0.01740 8 R8 -0.00134 0.00372 0.00005 0.01915 9 R9 0.00788 0.01557 0.00000 0.02192 10 R10 -0.00169 0.00265 0.00009 0.02808 11 R11 -0.00189 0.00430 -0.00012 0.03105 12 R12 0.01732 -0.01693 0.00002 0.03177 13 R13 -0.00024 -0.01170 0.00007 0.03444 14 R14 0.00013 -0.01319 -0.00004 0.03751 15 R15 0.34254 0.08656 -0.00005 0.03841 16 R16 0.00613 -0.00711 -0.00004 0.03935 17 R17 0.00401 -0.02022 0.00001 0.04531 18 R18 0.00080 -0.01038 0.00002 0.04969 19 R19 0.05115 -0.11951 0.00008 0.05078 20 R20 -0.22172 0.48662 -0.00010 0.05639 21 R21 -0.00224 -0.00287 -0.00006 0.06249 22 R22 0.01076 -0.01073 -0.00008 0.06625 23 R23 0.05569 -0.11389 -0.00008 0.07146 24 R24 0.00328 -0.00726 -0.00008 0.07507 25 R25 0.00435 -0.01670 0.00012 0.07611 26 R26 0.00081 -0.00971 -0.00017 0.08416 27 A1 -0.00669 0.00473 0.00004 0.09095 28 A2 0.02570 -0.03102 -0.00023 0.09351 29 A3 -0.01778 0.02420 -0.00023 0.09599 30 A4 -0.01614 0.01739 -0.00004 0.10389 31 A5 -0.04538 0.02232 -0.00033 0.10766 32 A6 0.07841 -0.06401 -0.00014 0.11494 33 A7 0.00195 0.01442 -0.00015 0.13071 34 A8 0.00911 -0.03070 0.00020 0.14651 35 A9 0.06303 -0.04223 0.00003 0.15750 36 A10 0.00544 -0.01932 -0.00003 0.15925 37 A11 -0.00170 0.01122 -0.00016 0.18921 38 A12 -0.01332 0.01698 -0.00012 0.21330 39 A13 0.00344 -0.01305 0.00000 0.24998 40 A14 -0.00019 -0.00736 0.00004 0.25086 41 A15 0.00730 0.00859 -0.00001 0.26483 42 A16 0.00078 -0.01110 0.00015 0.27840 43 A17 0.01839 -0.00501 -0.00012 0.29664 44 A18 -0.02075 0.01721 -0.00003 0.30646 45 A19 -0.00142 -0.00452 0.00003 0.31320 46 A20 0.00696 -0.00375 0.00001 0.31442 47 A21 -0.00308 0.00563 0.00018 0.31513 48 A22 0.00797 -0.01304 -0.00028 0.32082 49 A23 -0.08231 0.04969 0.00001 0.32691 50 A24 0.00421 -0.00858 -0.00010 0.32774 51 A25 -0.00118 0.00368 0.00006 0.32909 52 A26 -0.00305 0.00502 -0.00007 0.33036 53 A27 0.00037 0.01926 0.00000 0.34075 54 A28 -0.04790 0.02160 0.00007 0.34096 55 A29 0.08671 -0.04079 -0.00007 0.34514 56 A30 -0.01454 0.01182 -0.00030 0.37744 57 A31 0.01345 -0.04138 0.00051 0.42185 58 A32 0.06199 -0.05542 0.00105 0.42539 59 A33 -0.01932 0.02671 -0.00065 0.45154 60 A34 0.02647 -0.02766 0.00037 0.53627 61 A35 -0.00559 -0.00020 0.00017 0.57552 62 A36 0.07660 -0.06027 0.00004 0.96214 63 A37 0.10199 -0.10396 0.00031 1.01768 64 A38 -0.00548 -0.00803 0.000001000.00000 65 A39 -0.02750 0.02322 0.000001000.00000 66 A40 -0.00780 0.01590 0.000001000.00000 67 A41 -0.05178 0.04793 0.000001000.00000 68 A42 0.00986 -0.01680 0.000001000.00000 69 A43 0.09624 -0.08883 0.000001000.00000 70 A44 0.06669 -0.05920 0.000001000.00000 71 A45 -0.05727 0.04513 0.000001000.00000 72 A46 -0.00920 0.01536 0.000001000.00000 73 A47 -0.02394 0.02570 0.000001000.00000 74 A48 -0.04526 0.04649 0.000001000.00000 75 A49 0.00483 -0.00958 0.000001000.00000 76 A50 -0.00151 0.00527 0.000001000.00000 77 A51 -0.00338 0.00485 0.000001000.00000 78 D1 0.00119 0.01716 0.000001000.00000 79 D2 0.16705 -0.13722 0.000001000.00000 80 D3 0.05666 -0.05457 0.000001000.00000 81 D4 -0.00963 0.03420 0.000001000.00000 82 D5 0.15622 -0.12018 0.000001000.00000 83 D6 0.04583 -0.03753 0.000001000.00000 84 D7 -0.02837 0.00954 0.000001000.00000 85 D8 -0.01877 0.00202 0.000001000.00000 86 D9 -0.02078 -0.00391 0.000001000.00000 87 D10 -0.01118 -0.01143 0.000001000.00000 88 D11 -0.10890 0.11136 0.000001000.00000 89 D12 -0.10267 0.09094 0.000001000.00000 90 D13 -0.10419 0.12336 0.000001000.00000 91 D14 0.05473 -0.03820 0.000001000.00000 92 D15 0.06096 -0.05862 0.000001000.00000 93 D16 0.05945 -0.02620 0.000001000.00000 94 D17 0.01106 0.01600 0.000001000.00000 95 D18 0.01729 -0.00442 0.000001000.00000 96 D19 0.01577 0.02800 0.000001000.00000 97 D20 -0.02896 0.00785 0.000001000.00000 98 D21 -0.02392 0.00626 0.000001000.00000 99 D22 -0.00783 -0.00169 0.000001000.00000 100 D23 -0.02469 0.00326 0.000001000.00000 101 D24 -0.01965 0.00167 0.000001000.00000 102 D25 -0.00356 -0.00628 0.000001000.00000 103 D26 -0.00866 0.00451 0.000001000.00000 104 D27 -0.00363 0.00292 0.000001000.00000 105 D28 0.01246 -0.00503 0.000001000.00000 106 D29 -0.06991 -0.00355 0.000001000.00000 107 D30 -0.06078 -0.01819 0.000001000.00000 108 D31 -0.06577 -0.00219 0.000001000.00000 109 D32 -0.06810 0.01508 0.000001000.00000 110 D33 -0.05897 0.00044 0.000001000.00000 111 D34 -0.06396 0.01644 0.000001000.00000 112 D35 -0.07628 0.03021 0.000001000.00000 113 D36 -0.06716 0.01557 0.000001000.00000 114 D37 -0.07214 0.03157 0.000001000.00000 115 D38 -0.06735 -0.00868 0.000001000.00000 116 D39 -0.05755 -0.02703 0.000001000.00000 117 D40 -0.05170 -0.03109 0.000001000.00000 118 D41 0.02571 0.03160 0.000001000.00000 119 D42 0.20205 -0.11831 0.000001000.00000 120 D43 0.08573 -0.03260 0.000001000.00000 121 D44 0.03293 0.03737 0.000001000.00000 122 D45 0.20928 -0.11254 0.000001000.00000 123 D46 0.09295 -0.02683 0.000001000.00000 124 D47 0.03238 0.04186 0.000001000.00000 125 D48 0.20872 -0.10805 0.000001000.00000 126 D49 0.09240 -0.02234 0.000001000.00000 127 D50 -0.00480 -0.03368 0.000001000.00000 128 D51 -0.00113 -0.05345 0.000001000.00000 129 D52 0.00526 0.03319 0.000001000.00000 130 D53 0.00087 0.07529 0.000001000.00000 131 D54 0.17867 -0.08383 0.000001000.00000 132 D55 0.02449 -0.00687 0.000001000.00000 133 D56 0.18571 -0.16137 0.000001000.00000 134 D57 0.00266 0.02090 0.000001000.00000 135 D58 0.01986 0.01810 0.000001000.00000 136 D59 0.18108 -0.13640 0.000001000.00000 137 D60 -0.00197 0.04587 0.000001000.00000 138 D61 -0.16488 0.12698 0.000001000.00000 139 D62 -0.17775 0.13729 0.000001000.00000 140 D63 0.01547 -0.03044 0.000001000.00000 141 D64 0.00259 -0.02013 0.000001000.00000 142 D65 -0.03509 0.04972 0.000001000.00000 143 D66 -0.04796 0.06002 0.000001000.00000 144 D67 -0.00730 -0.00240 0.000001000.00000 145 D68 0.01665 -0.01475 0.000001000.00000 146 D69 0.01360 -0.01583 0.000001000.00000 147 D70 0.01300 0.00205 0.000001000.00000 148 D71 0.03696 -0.01029 0.000001000.00000 149 D72 0.03390 -0.01137 0.000001000.00000 150 D73 0.01553 -0.00784 0.000001000.00000 151 D74 0.03948 -0.02018 0.000001000.00000 152 D75 0.03643 -0.02127 0.000001000.00000 153 D76 -0.00489 -0.00319 0.000001000.00000 154 D77 0.10437 -0.11375 0.000001000.00000 155 D78 -0.08037 0.06416 0.000001000.00000 156 D79 0.07597 -0.06773 0.000001000.00000 157 D80 0.18523 -0.17829 0.000001000.00000 158 D81 0.00050 -0.00039 0.000001000.00000 159 D82 -0.11060 0.11813 0.000001000.00000 160 D83 -0.00134 0.00757 0.000001000.00000 161 D84 -0.18607 0.18548 0.000001000.00000 162 D85 -0.16025 0.07551 0.000001000.00000 163 D86 0.04417 -0.12165 0.000001000.00000 164 D87 -0.03871 0.01739 0.000001000.00000 165 D88 -0.03321 -0.03573 0.000001000.00000 166 D89 -0.00354 -0.02019 0.000001000.00000 167 D90 0.00196 -0.07332 0.000001000.00000 168 D91 -0.18621 0.15119 0.000001000.00000 169 D92 -0.18070 0.09806 0.000001000.00000 RFO step: Lambda0=2.700455074D-07 Lambda=-2.36166329D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04975740 RMS(Int)= 0.00354381 Iteration 2 RMS(Cart)= 0.00327811 RMS(Int)= 0.00078414 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00078410 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07931 0.00019 0.00000 0.00437 0.00437 2.08367 R2 2.63095 0.00096 0.00000 0.01860 0.01867 2.64962 R3 2.64062 -0.00004 0.00000 0.00191 0.00200 2.64262 R4 2.08266 0.00018 0.00000 0.00489 0.00489 2.08756 R5 2.81604 0.00012 0.00000 0.00315 0.00345 2.81949 R6 4.09167 -0.00028 0.00000 0.03876 0.03829 4.12996 R7 2.12850 0.00000 0.00000 -0.00247 -0.00247 2.12603 R8 2.12026 0.00004 0.00000 0.00223 0.00223 2.12249 R9 2.87798 -0.00005 0.00000 -0.00599 -0.00558 2.87240 R10 2.12751 0.00002 0.00000 -0.00002 -0.00002 2.12750 R11 2.12212 -0.00023 0.00000 -0.00507 -0.00463 2.11749 R12 2.81748 0.00010 0.00000 0.00037 -0.00037 2.81711 R13 2.66280 0.00010 0.00000 0.00228 0.00255 2.66535 R14 2.66170 0.00011 0.00000 -0.00098 -0.00074 2.66096 R15 4.22186 -0.00018 0.00000 0.24642 0.24649 4.46835 R16 2.08373 -0.00020 0.00000 -0.00427 -0.00427 2.07946 R17 2.81320 -0.00002 0.00000 -0.00323 -0.00330 2.80991 R18 2.30652 0.00017 0.00000 0.00072 0.00072 2.30723 R19 2.63387 -0.00079 0.00000 -0.01711 -0.01708 2.61679 R20 4.08371 -0.00026 0.00000 -0.03529 -0.03440 4.04930 R21 2.07986 -0.00002 0.00000 -0.00161 -0.00161 2.07825 R22 2.06501 -0.00003 0.00000 -0.00201 -0.00201 2.06300 R23 2.66171 0.00008 0.00000 -0.00065 -0.00146 2.66025 R24 2.06674 -0.00029 0.00000 -0.00166 -0.00264 2.06410 R25 2.81601 0.00002 0.00000 0.00345 0.00334 2.81934 R26 2.30624 0.00022 0.00000 0.00116 0.00116 2.30740 A1 2.10849 0.00008 0.00000 0.00055 0.00081 2.10930 A2 2.10058 0.00002 0.00000 -0.00262 -0.00225 2.09833 A3 2.06193 -0.00010 0.00000 0.00152 0.00093 2.06285 A4 2.09511 0.00012 0.00000 -0.00167 -0.00176 2.09334 A5 2.08661 -0.00018 0.00000 0.01461 0.01354 2.10015 A6 1.69786 -0.00024 0.00000 -0.00260 -0.00176 1.69611 A7 2.03228 0.00008 0.00000 -0.00191 -0.00112 2.03116 A8 1.70695 0.00001 0.00000 0.00727 0.00713 1.71408 A9 1.65491 0.00017 0.00000 -0.03298 -0.03379 1.62112 A10 1.87206 0.00015 0.00000 0.01609 0.01731 1.88937 A11 1.92458 0.00002 0.00000 -0.00465 -0.00389 1.92070 A12 1.97927 -0.00011 0.00000 -0.00155 -0.00491 1.97436 A13 1.85880 -0.00002 0.00000 -0.00522 -0.00571 1.85309 A14 1.90407 -0.00005 0.00000 0.00151 0.00227 1.90634 A15 1.92045 0.00002 0.00000 -0.00579 -0.00464 1.91581 A16 1.90461 -0.00004 0.00000 -0.00458 -0.00419 1.90043 A17 1.91662 -0.00011 0.00000 -0.00627 -0.00342 1.91320 A18 1.98274 0.00016 0.00000 0.00703 0.00374 1.98648 A19 1.85802 0.00001 0.00000 0.00462 0.00366 1.86168 A20 1.87702 -0.00001 0.00000 -0.01129 -0.00972 1.86730 A21 1.92023 -0.00001 0.00000 0.01016 0.00965 1.92987 A22 1.88425 0.00001 0.00000 -0.00073 -0.00068 1.88357 A23 1.76662 -0.00005 0.00000 -0.07520 -0.07559 1.69103 A24 1.90254 -0.00002 0.00000 -0.00005 -0.00032 1.90223 A25 2.02821 0.00004 0.00000 -0.00150 -0.00138 2.02683 A26 2.35242 -0.00002 0.00000 0.00158 0.00171 2.35412 A27 2.02584 -0.00002 0.00000 0.00295 0.00318 2.02902 A28 2.09901 0.00010 0.00000 -0.01124 -0.01206 2.08695 A29 1.65477 -0.00001 0.00000 0.03628 0.03513 1.68990 A30 2.09352 -0.00009 0.00000 -0.00397 -0.00397 2.08956 A31 1.71247 0.00006 0.00000 -0.01106 -0.01040 1.70206 A32 1.68181 -0.00001 0.00000 0.00710 0.00764 1.68944 A33 2.06370 0.00015 0.00000 -0.00427 -0.00492 2.05878 A34 2.09975 0.00002 0.00000 0.00424 0.00462 2.10437 A35 2.10702 -0.00018 0.00000 -0.00154 -0.00124 2.10578 A36 1.72056 0.00007 0.00000 -0.00114 -0.00087 1.71969 A37 1.55745 -0.00013 0.00000 -0.00469 -0.00465 1.55280 A38 1.88548 -0.00004 0.00000 -0.01477 -0.01514 1.87034 A39 2.10580 0.00003 0.00000 0.00393 0.00406 2.10985 A40 1.86869 0.00002 0.00000 0.00234 0.00251 1.87120 A41 2.19987 0.00001 0.00000 0.00411 0.00361 2.20348 A42 1.86736 0.00012 0.00000 0.01422 0.01414 1.88150 A43 1.54225 -0.00002 0.00000 0.01758 0.01786 1.56011 A44 1.77663 -0.00017 0.00000 -0.02349 -0.02349 1.75315 A45 2.20540 -0.00005 0.00000 -0.00233 -0.00398 2.20142 A46 1.86591 0.00002 0.00000 -0.00216 -0.00182 1.86409 A47 2.09406 0.00006 0.00000 -0.00145 -0.00032 2.09374 A48 1.78292 0.00014 0.00000 -0.00131 -0.00414 1.77878 A49 1.90332 -0.00004 0.00000 0.00062 0.00028 1.90360 A50 2.02840 0.00005 0.00000 0.00104 0.00119 2.02958 A51 2.35140 -0.00001 0.00000 -0.00155 -0.00140 2.35000 D1 0.02678 0.00001 0.00000 0.00845 0.00835 0.03513 D2 -2.71010 -0.00008 0.00000 -0.02188 -0.02257 -2.73266 D3 1.83166 -0.00010 0.00000 0.01500 0.01523 1.84689 D4 -2.94827 0.00005 0.00000 0.01242 0.01200 -2.93627 D5 0.59804 -0.00004 0.00000 -0.01791 -0.01891 0.57913 D6 -1.14339 -0.00006 0.00000 0.01897 0.01889 -1.12450 D7 -2.96328 0.00001 0.00000 -0.01933 -0.01985 -2.98312 D8 0.00887 0.00001 0.00000 -0.02986 -0.02985 -0.02098 D9 0.01256 -0.00002 0.00000 -0.02297 -0.02318 -0.01062 D10 2.98470 -0.00002 0.00000 -0.03350 -0.03318 2.95153 D11 1.48683 0.00014 0.00000 0.12531 0.12537 1.61220 D12 -2.77904 0.00021 0.00000 0.12567 0.12621 -2.65283 D13 -0.61654 0.00017 0.00000 0.11334 0.11363 -0.50291 D14 -1.26422 0.00004 0.00000 0.09616 0.09582 -1.16840 D15 0.75309 0.00011 0.00000 0.09652 0.09666 0.84975 D16 2.91559 0.00007 0.00000 0.08419 0.08408 2.99967 D17 -3.03032 -0.00007 0.00000 0.10556 0.10548 -2.92483 D18 -1.01300 0.00000 0.00000 0.10592 0.10632 -0.90668 D19 1.14949 -0.00004 0.00000 0.09359 0.09374 1.24324 D20 -0.99329 -0.00002 0.00000 0.00722 0.00734 -0.98595 D21 -3.10351 -0.00004 0.00000 0.00411 0.00406 -3.09945 D22 0.94714 0.00001 0.00000 0.00506 0.00543 0.95257 D23 1.13246 0.00004 0.00000 0.00657 0.00677 1.13923 D24 -0.97776 0.00003 0.00000 0.00346 0.00349 -0.97427 D25 3.07289 0.00008 0.00000 0.00441 0.00486 3.07774 D26 -3.09902 0.00016 0.00000 -0.00072 0.00015 -3.09886 D27 1.07394 0.00015 0.00000 -0.00384 -0.00312 1.07082 D28 -1.15859 0.00020 0.00000 -0.00289 -0.00176 -1.16035 D29 2.16412 0.00005 0.00000 -0.16274 -0.16261 2.00151 D30 -2.08860 -0.00003 0.00000 -0.16335 -0.16251 -2.25111 D31 0.07004 -0.00002 0.00000 -0.14975 -0.14976 -0.07972 D32 0.07895 -0.00004 0.00000 -0.18315 -0.18294 -0.10399 D33 2.10942 -0.00011 0.00000 -0.18376 -0.18285 1.92657 D34 -2.01513 -0.00010 0.00000 -0.17015 -0.17010 -2.18523 D35 -1.95432 0.00001 0.00000 -0.17443 -0.17474 -2.12906 D36 0.07615 -0.00006 0.00000 -0.17504 -0.17465 -0.09849 D37 2.23479 -0.00005 0.00000 -0.16144 -0.16190 2.07289 D38 1.66907 0.00002 0.00000 -0.05669 -0.05611 1.61295 D39 -2.55451 -0.00008 0.00000 -0.06281 -0.06081 -2.61533 D40 -0.52568 -0.00009 0.00000 -0.06840 -0.06532 -0.59101 D41 -3.01079 0.00005 0.00000 0.08573 0.08587 -2.92493 D42 0.50985 0.00011 0.00000 0.12077 0.12076 0.63061 D43 -1.23973 0.00011 0.00000 0.09252 0.09310 -1.14663 D44 1.16274 0.00000 0.00000 0.09495 0.09555 1.25829 D45 -1.59980 0.00007 0.00000 0.12999 0.13044 -1.46936 D46 2.93380 0.00007 0.00000 0.10174 0.10278 3.03658 D47 -0.85413 0.00000 0.00000 0.09040 0.09159 -0.76253 D48 2.66652 0.00007 0.00000 0.12545 0.12649 2.79300 D49 0.91694 0.00006 0.00000 0.09720 0.09883 1.01576 D50 0.00485 0.00008 0.00000 -0.00882 -0.00878 -0.00392 D51 -3.13145 0.00005 0.00000 -0.01218 -0.01218 3.13955 D52 0.00165 -0.00010 0.00000 0.00881 0.00872 0.01037 D53 3.13255 -0.00004 0.00000 0.01736 0.01718 -3.13345 D54 -0.44998 0.00014 0.00000 0.09708 0.09497 -0.35501 D55 1.94408 -0.00005 0.00000 -0.01037 -0.01060 1.93348 D56 -2.69451 -0.00015 0.00000 -0.01583 -0.01582 -2.71034 D57 -0.00979 -0.00004 0.00000 0.00543 0.00544 -0.00435 D58 -1.20420 -0.00001 0.00000 -0.00614 -0.00630 -1.21050 D59 0.44040 -0.00012 0.00000 -0.01160 -0.01152 0.42887 D60 3.12512 0.00000 0.00000 0.00966 0.00974 3.13486 D61 -0.57943 0.00000 0.00000 -0.02573 -0.02444 -0.60387 D62 2.73234 -0.00002 0.00000 -0.01574 -0.01502 2.71732 D63 2.95587 0.00005 0.00000 0.00926 0.01021 2.96608 D64 -0.01555 0.00003 0.00000 0.01925 0.01963 0.00408 D65 1.15485 0.00000 0.00000 0.01893 0.01878 1.17363 D66 -1.81656 -0.00002 0.00000 0.02892 0.02820 -1.78837 D67 1.05557 0.00007 0.00000 -0.00158 -0.00191 1.05366 D68 -1.17312 0.00010 0.00000 -0.00835 -0.00755 -1.18067 D69 3.01020 0.00006 0.00000 -0.00872 -0.00892 3.00128 D70 3.10157 0.00006 0.00000 0.00697 0.00672 3.10829 D71 0.87289 0.00009 0.00000 0.00020 0.00108 0.87397 D72 -1.22698 0.00005 0.00000 -0.00018 -0.00029 -1.22727 D73 -1.06008 -0.00003 0.00000 0.00213 0.00211 -1.05796 D74 2.99442 0.00001 0.00000 -0.00464 -0.00353 2.99089 D75 0.89456 -0.00003 0.00000 -0.00502 -0.00490 0.88966 D76 0.06494 -0.00023 0.00000 -0.01510 -0.01537 0.04958 D77 1.82476 -0.00018 0.00000 0.01857 0.01797 1.84273 D78 -1.82764 -0.00009 0.00000 0.00630 0.00599 -1.82165 D79 1.90298 -0.00016 0.00000 -0.02142 -0.02144 1.88154 D80 -2.62039 -0.00011 0.00000 0.01225 0.01189 -2.60849 D81 0.01040 -0.00002 0.00000 -0.00002 -0.00008 0.01032 D82 -1.72716 -0.00002 0.00000 0.00121 0.00142 -1.72574 D83 0.03266 0.00002 0.00000 0.03488 0.03475 0.06741 D84 2.66345 0.00011 0.00000 0.02261 0.02278 2.68622 D85 -1.19489 -0.00015 0.00000 -0.07735 -0.07713 -1.27202 D86 2.51714 -0.00024 0.00000 -0.06342 -0.06316 2.45399 D87 -1.96353 0.00001 0.00000 -0.01061 -0.01064 -1.97417 D88 1.19156 -0.00006 0.00000 -0.02144 -0.02133 1.17023 D89 -0.00780 0.00007 0.00000 -0.00539 -0.00531 -0.01311 D90 -3.13590 0.00000 0.00000 -0.01622 -0.01599 3.13129 D91 2.66196 0.00012 0.00000 -0.01701 -0.01764 2.64432 D92 -0.46614 0.00005 0.00000 -0.02784 -0.02833 -0.49446 Item Value Threshold Converged? Maximum Force 0.000964 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.256346 0.001800 NO RMS Displacement 0.050030 0.001200 NO Predicted change in Energy=-8.742778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225217 -0.603710 0.339982 2 1 0 -2.172956 -1.136263 0.524308 3 6 0 -0.086104 -1.293784 -0.098371 4 1 0 -0.140852 -2.379442 -0.295057 5 6 0 1.274716 -0.731665 0.143058 6 1 0 1.661315 -1.149136 1.113618 7 1 0 1.983744 -1.084015 -0.653588 8 6 0 1.290071 0.786797 0.209910 9 1 0 1.580215 1.102830 1.250784 10 8 0 -2.323493 0.077208 -2.698950 11 1 0 2.078898 1.185737 -0.478695 12 1 0 -0.022681 2.502594 -0.256202 13 6 0 -1.496187 -1.052307 -2.528346 14 6 0 -0.029087 1.415698 -0.084435 15 6 0 -1.192039 0.794310 0.338575 16 1 0 -2.111236 1.375804 0.501123 17 6 0 -0.126142 -0.598894 -2.170047 18 1 0 0.743491 -1.225756 -2.376393 19 6 0 -0.148680 0.808254 -2.135848 20 1 0 0.687212 1.471633 -2.368820 21 6 0 -1.543836 1.225305 -2.460609 22 8 0 -2.117506 2.298627 -2.559537 23 8 0 -2.027158 -2.138413 -2.699016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102633 0.000000 3 C 1.402118 2.183459 0.000000 4 H 2.175396 2.519187 1.104688 0.000000 5 C 2.510939 3.492205 1.492011 2.216065 0.000000 6 H 3.037774 3.879316 2.131505 2.597273 1.125046 7 H 3.393420 4.320686 2.153263 2.514077 1.123172 8 C 2.876995 3.973609 2.513506 3.511068 1.520011 9 H 3.407680 4.430304 3.215680 4.180659 2.164661 10 O 3.302267 3.447400 3.694393 4.071579 4.656006 11 H 3.845715 4.947318 3.313594 4.203749 2.170188 12 H 3.383881 4.298158 3.800187 4.883620 3.507574 13 C 2.915813 3.127900 2.819826 2.930153 3.862267 14 C 2.385134 3.388104 2.710119 3.802624 2.522464 15 C 1.398415 2.173433 2.402947 3.402821 2.907182 16 H 2.174735 2.512933 3.404006 4.314881 4.004286 17 C 2.740115 3.426042 2.185478 2.585760 2.707486 18 H 3.411956 4.114333 2.425333 2.538703 2.621823 19 C 3.046687 3.867204 2.928104 3.681029 3.096904 20 H 3.911782 4.832378 3.660667 4.451624 3.392522 21 C 3.360077 3.857787 3.748461 4.433078 4.307325 22 O 4.198446 4.616454 4.805138 5.560518 5.290922 23 O 3.497703 3.378665 3.353273 3.065169 4.578066 6 7 8 9 10 6 H 0.000000 7 H 1.797559 0.000000 8 C 2.168489 2.174108 0.000000 9 H 2.257596 2.927756 1.125823 0.000000 10 O 5.649628 4.907569 4.692849 5.647232 0.000000 11 H 2.856828 2.278467 1.120525 1.801847 5.053653 12 H 4.248221 4.128852 2.210099 2.607608 4.140441 13 C 4.821109 3.952928 4.317821 5.328290 1.410442 14 C 3.297145 3.259446 1.490750 2.114367 3.727136 15 C 3.538263 3.820745 2.485454 2.934740 3.319786 16 H 4.580679 4.914563 3.464192 3.776681 3.460039 17 C 3.778918 2.643219 3.096771 4.184447 2.359069 18 H 3.609495 2.127528 3.322361 4.390766 3.347858 19 C 4.203152 3.213254 2.751917 3.813807 2.362483 20 H 4.465946 3.339812 2.735377 3.746331 3.334330 21 C 5.355937 4.587167 3.918544 4.852744 1.408119 22 O 6.297510 5.647580 4.644034 5.442574 2.235300 23 O 5.396265 4.624161 5.293648 6.254575 2.235350 11 12 13 14 15 11 H 0.000000 12 H 2.490030 0.000000 13 C 4.689471 4.468912 0.000000 14 C 2.156832 1.100403 3.770429 0.000000 15 C 3.394138 2.153924 3.423702 1.384745 0.000000 16 H 4.307365 2.491036 3.930864 2.163288 1.099764 17 C 3.302692 3.645920 1.486938 2.901341 3.061101 18 H 3.346620 4.356928 2.251517 3.581513 3.898461 19 C 2.801919 2.533719 2.330561 2.142799 2.685435 20 H 2.364550 2.455602 3.341101 2.394708 3.364571 21 C 4.129618 2.967286 2.279117 2.824343 2.853935 22 O 4.814378 3.120136 3.408192 3.356663 3.393893 23 O 5.730575 5.614642 1.220936 4.843555 4.304096 16 17 18 19 20 16 H 0.000000 17 C 3.869777 0.000000 18 H 4.816397 1.091694 0.000000 19 C 3.335769 1.407744 2.234061 0.000000 20 H 4.009622 2.233414 2.697986 1.092274 0.000000 21 C 3.019345 2.328516 3.353604 1.491932 2.246482 22 O 3.196761 3.537352 4.543140 2.505394 2.930314 23 O 4.753701 2.502756 2.934880 3.539588 4.528715 21 22 23 21 C 0.000000 22 O 1.221026 0.000000 23 O 3.406616 4.440150 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829660 0.617273 1.475214 2 1 0 -0.327935 1.119172 2.319116 3 6 0 -1.278879 1.349655 0.367174 4 1 0 -1.101808 2.438937 0.317705 5 6 0 -2.373430 0.816187 -0.495070 6 1 0 -3.352181 1.214241 -0.108638 7 1 0 -2.266413 1.210668 -1.541229 8 6 0 -2.426176 -0.702682 -0.521271 9 1 0 -3.388289 -1.042177 -0.045288 10 8 0 2.156274 -0.000421 0.207296 11 1 0 -2.449301 -1.060062 -1.583025 12 1 0 -1.188005 -2.437325 0.063950 13 6 0 1.466562 1.144633 -0.242699 14 6 0 -1.315306 -1.356617 0.227508 15 6 0 -0.844654 -0.778734 1.394580 16 1 0 -0.341063 -1.388604 2.158737 17 6 0 0.279097 0.716514 -1.028591 18 1 0 -0.158925 1.371741 -1.783979 19 6 0 0.275517 -0.691135 -1.044499 20 1 0 -0.114198 -1.325208 -1.843960 21 6 0 1.459179 -1.134454 -0.251861 22 8 0 1.924476 -2.218903 0.061783 23 8 0 1.946078 2.221171 0.076385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567849 0.8617859 0.6535626 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8643996450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.003635 -0.001334 0.005173 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.507735490989E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007316112 -0.005841725 -0.002849401 2 1 0.001859786 0.000319543 -0.000585829 3 6 -0.007031261 0.004264579 0.002429456 4 1 -0.000103390 0.002129916 0.000443464 5 6 -0.002519466 -0.001671054 -0.000521264 6 1 -0.000775634 -0.000309384 0.000502220 7 1 0.000172365 -0.000592857 0.000513727 8 6 0.000901253 0.001255143 0.000123679 9 1 0.000533565 0.000570643 0.000342793 10 8 0.000423818 -0.000039371 0.000594484 11 1 -0.000026555 0.001058789 -0.001028711 12 1 0.000620113 0.001995008 -0.000347480 13 6 -0.000820382 -0.000357855 0.000010637 14 6 0.008616332 0.005373260 -0.001868903 15 6 -0.007633346 -0.007649574 0.001768096 16 1 -0.001048057 -0.000150374 0.000717805 17 6 -0.001351502 -0.000494408 0.001263736 18 1 -0.000138444 -0.000528316 -0.000546728 19 6 -0.000672788 -0.000077141 -0.001218401 20 1 0.001230971 0.000254878 0.001059500 21 6 -0.000484577 0.000749522 -0.000209750 22 8 0.000548618 -0.000889165 -0.000381197 23 8 0.000382470 0.000629944 -0.000211931 ------------------------------------------------------------------- Cartesian Forces: Max 0.008616332 RMS 0.002524699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010149320 RMS 0.001310426 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 24 25 29 31 35 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 --- -0.05661 0.00092 0.00146 0.00842 0.01279 Eigenvalues --- 0.01392 0.01743 0.01933 0.02202 0.02849 Eigenvalues --- 0.03107 0.03170 0.03447 0.03773 0.03832 Eigenvalues --- 0.03929 0.04563 0.05036 0.05068 0.05615 Eigenvalues --- 0.06255 0.06608 0.07126 0.07577 0.07598 Eigenvalues --- 0.08435 0.09107 0.09326 0.09573 0.10401 Eigenvalues --- 0.10858 0.11487 0.12916 0.14617 0.15726 Eigenvalues --- 0.15908 0.19025 0.21270 0.24999 0.25087 Eigenvalues --- 0.26437 0.27839 0.29838 0.30646 0.31322 Eigenvalues --- 0.31442 0.31564 0.32235 0.32692 0.32775 Eigenvalues --- 0.32942 0.33059 0.34078 0.34097 0.34524 Eigenvalues --- 0.37815 0.42217 0.42837 0.45312 0.53653 Eigenvalues --- 0.57571 0.96214 1.017711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D84 D80 D56 1 0.50052 0.48771 0.18278 -0.18184 -0.16071 D91 D2 D59 D62 D61 1 0.15692 -0.13932 -0.13616 0.13567 0.12513 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 -0.00085 -0.00024 -0.05661 2 R2 0.05536 -0.09816 -0.00033 0.00092 3 R3 -0.03564 0.07225 -0.00103 0.00146 4 R4 0.00653 -0.00655 0.00004 0.00842 5 R5 0.02443 -0.02500 -0.00063 0.01279 6 R6 -0.28433 0.50052 0.00008 0.01392 7 R7 -0.00262 0.00706 0.00040 0.01743 8 R8 -0.00165 0.00371 0.00007 0.01933 9 R9 0.00936 0.01496 -0.00009 0.02202 10 R10 -0.00212 0.00235 0.00008 0.02849 11 R11 -0.00025 0.00415 0.00037 0.03107 12 R12 0.01831 -0.01588 0.00051 0.03170 13 R13 0.00027 -0.01175 0.00006 0.03447 14 R14 0.00120 -0.01312 -0.00007 0.03773 15 R15 0.29450 0.06910 0.00058 0.03832 16 R16 0.00729 -0.00720 -0.00022 0.03929 17 R17 0.00517 -0.01967 -0.00025 0.04563 18 R18 0.00055 -0.01037 0.00001 0.05036 19 R19 0.05620 -0.12049 -0.00037 0.05068 20 R20 -0.24974 0.48771 0.00020 0.05615 21 R21 -0.00250 -0.00302 0.00007 0.06255 22 R22 0.01242 -0.01069 0.00016 0.06608 23 R23 0.05956 -0.11380 -0.00029 0.07126 24 R24 0.00392 -0.00630 -0.00008 0.07577 25 R25 0.00505 -0.01694 0.00003 0.07598 26 R26 0.00053 -0.00968 0.00078 0.08435 27 A1 -0.00698 0.00515 0.00055 0.09107 28 A2 0.02736 -0.03074 0.00085 0.09326 29 A3 -0.01787 0.02347 -0.00078 0.09573 30 A4 -0.01704 0.01682 -0.00012 0.10401 31 A5 -0.04538 0.01993 -0.00081 0.10858 32 A6 0.07711 -0.06386 -0.00060 0.11487 33 A7 0.00338 0.01291 -0.00041 0.12916 34 A8 0.01815 -0.03034 0.00069 0.14617 35 A9 0.06629 -0.04183 0.00065 0.15726 36 A10 0.00541 -0.01945 0.00016 0.15908 37 A11 -0.00268 0.01181 0.00175 0.19025 38 A12 -0.01414 0.01554 -0.00045 0.21270 39 A13 0.00462 -0.01283 -0.00003 0.24999 40 A14 -0.00021 -0.00649 0.00024 0.25087 41 A15 0.00814 0.00900 0.00151 0.26437 42 A16 0.00188 -0.01092 -0.00025 0.27839 43 A17 0.02070 -0.00563 0.00060 0.29838 44 A18 -0.02517 0.01836 0.00003 0.30646 45 A19 -0.00200 -0.00371 0.00006 0.31322 46 A20 0.01027 -0.00282 -0.00007 0.31442 47 A21 -0.00463 0.00314 0.00032 0.31564 48 A22 0.00944 -0.01316 0.00129 0.32235 49 A23 -0.07411 0.05113 -0.00012 0.32692 50 A24 0.00342 -0.00832 0.00078 0.32775 51 A25 -0.00017 0.00356 -0.00092 0.32942 52 A26 -0.00326 0.00480 0.00096 0.33059 53 A27 -0.00198 0.01995 0.00059 0.34078 54 A28 -0.05245 0.02518 -0.00031 0.34097 55 A29 0.08128 -0.04317 0.00012 0.34524 56 A30 -0.01655 0.01258 0.00478 0.37815 57 A31 0.02502 -0.04162 0.00276 0.42217 58 A32 0.06413 -0.05366 -0.01194 0.42837 59 A33 -0.01968 0.02693 0.00929 0.45312 60 A34 0.02835 -0.02782 -0.00290 0.53653 61 A35 -0.00561 -0.00035 -0.00149 0.57571 62 A36 0.08063 -0.05909 -0.00028 0.96214 63 A37 0.10443 -0.10375 -0.00142 1.01771 64 A38 -0.00151 -0.00771 0.000001000.00000 65 A39 -0.02627 0.02125 0.000001000.00000 66 A40 -0.00774 0.01519 0.000001000.00000 67 A41 -0.05401 0.04592 0.000001000.00000 68 A42 0.00992 -0.01695 0.000001000.00000 69 A43 0.10104 -0.08802 0.000001000.00000 70 A44 0.07045 -0.06246 0.000001000.00000 71 A45 -0.06430 0.04643 0.000001000.00000 72 A46 -0.00956 0.01595 0.000001000.00000 73 A47 -0.02286 0.02695 0.000001000.00000 74 A48 -0.05703 0.05602 0.000001000.00000 75 A49 0.00440 -0.00987 0.000001000.00000 76 A50 -0.00095 0.00520 0.000001000.00000 77 A51 -0.00347 0.00478 0.000001000.00000 78 D1 -0.00029 0.01582 0.000001000.00000 79 D2 0.18022 -0.13932 0.000001000.00000 80 D3 0.06472 -0.05543 0.000001000.00000 81 D4 -0.01968 0.03291 0.000001000.00000 82 D5 0.16083 -0.12223 0.000001000.00000 83 D6 0.04533 -0.03834 0.000001000.00000 84 D7 -0.03138 0.00872 0.000001000.00000 85 D8 -0.01304 0.00114 0.000001000.00000 86 D9 -0.01555 -0.00467 0.000001000.00000 87 D10 0.00279 -0.01225 0.000001000.00000 88 D11 -0.12517 0.11189 0.000001000.00000 89 D12 -0.11806 0.09200 0.000001000.00000 90 D13 -0.11958 0.12367 0.000001000.00000 91 D14 0.05291 -0.03867 0.000001000.00000 92 D15 0.06002 -0.05856 0.000001000.00000 93 D16 0.05850 -0.02689 0.000001000.00000 94 D17 -0.00209 0.01511 0.000001000.00000 95 D18 0.00503 -0.00478 0.000001000.00000 96 D19 0.00351 0.02689 0.000001000.00000 97 D20 -0.02945 0.01462 0.000001000.00000 98 D21 -0.02559 0.01423 0.000001000.00000 99 D22 -0.00692 0.00595 0.000001000.00000 100 D23 -0.02373 0.00905 0.000001000.00000 101 D24 -0.01987 0.00867 0.000001000.00000 102 D25 -0.00120 0.00038 0.000001000.00000 103 D26 -0.00545 0.01037 0.000001000.00000 104 D27 -0.00159 0.00999 0.000001000.00000 105 D28 0.01708 0.00170 0.000001000.00000 106 D29 -0.04819 -0.00369 0.000001000.00000 107 D30 -0.03797 -0.01748 0.000001000.00000 108 D31 -0.04642 -0.00425 0.000001000.00000 109 D32 -0.04561 0.01536 0.000001000.00000 110 D33 -0.03539 0.00157 0.000001000.00000 111 D34 -0.04384 0.01481 0.000001000.00000 112 D35 -0.05563 0.02942 0.000001000.00000 113 D36 -0.04541 0.01564 0.000001000.00000 114 D37 -0.05387 0.02887 0.000001000.00000 115 D38 -0.05356 -0.01239 0.000001000.00000 116 D39 -0.04157 -0.03037 0.000001000.00000 117 D40 -0.03291 -0.03418 0.000001000.00000 118 D41 0.00603 0.03077 0.000001000.00000 119 D42 0.18893 -0.11800 0.000001000.00000 120 D43 0.07707 -0.03492 0.000001000.00000 121 D44 0.01199 0.03516 0.000001000.00000 122 D45 0.19489 -0.11362 0.000001000.00000 123 D46 0.08302 -0.03054 0.000001000.00000 124 D47 0.01098 0.03952 0.000001000.00000 125 D48 0.19388 -0.10926 0.000001000.00000 126 D49 0.08202 -0.02617 0.000001000.00000 127 D50 -0.00467 -0.03100 0.000001000.00000 128 D51 -0.00043 -0.05038 0.000001000.00000 129 D52 0.00504 0.02901 0.000001000.00000 130 D53 -0.00056 0.06972 0.000001000.00000 131 D54 0.16549 -0.07629 0.000001000.00000 132 D55 0.03024 -0.00623 0.000001000.00000 133 D56 0.19771 -0.16071 0.000001000.00000 134 D57 0.00263 0.02089 0.000001000.00000 135 D58 0.02487 0.01832 0.000001000.00000 136 D59 0.19234 -0.13616 0.000001000.00000 137 D60 -0.00274 0.04544 0.000001000.00000 138 D61 -0.16227 0.12513 0.000001000.00000 139 D62 -0.18426 0.13567 0.000001000.00000 140 D63 0.02396 -0.03072 0.000001000.00000 141 D64 0.00197 -0.02018 0.000001000.00000 142 D65 -0.04062 0.04803 0.000001000.00000 143 D66 -0.06262 0.05856 0.000001000.00000 144 D67 -0.00493 0.00554 0.000001000.00000 145 D68 0.02162 -0.00528 0.000001000.00000 146 D69 0.01725 -0.00856 0.000001000.00000 147 D70 0.01538 0.00841 0.000001000.00000 148 D71 0.04193 -0.00242 0.000001000.00000 149 D72 0.03756 -0.00570 0.000001000.00000 150 D73 0.01834 0.00007 0.000001000.00000 151 D74 0.04489 -0.01075 0.000001000.00000 152 D75 0.04053 -0.01403 0.000001000.00000 153 D76 -0.00678 -0.01026 0.000001000.00000 154 D77 0.10429 -0.11858 0.000001000.00000 155 D78 -0.08636 0.06049 0.000001000.00000 156 D79 0.07993 -0.07353 0.000001000.00000 157 D80 0.19100 -0.18184 0.000001000.00000 158 D81 0.00035 -0.00278 0.000001000.00000 159 D82 -0.11870 0.11203 0.000001000.00000 160 D83 -0.00764 0.00372 0.000001000.00000 161 D84 -0.19829 0.18278 0.000001000.00000 162 D85 -0.15345 0.07392 0.000001000.00000 163 D86 0.05859 -0.12453 0.000001000.00000 164 D87 -0.03936 0.02235 0.000001000.00000 165 D88 -0.03231 -0.02895 0.000001000.00000 166 D89 -0.00326 -0.01616 0.000001000.00000 167 D90 0.00379 -0.06745 0.000001000.00000 168 D91 -0.19501 0.15692 0.000001000.00000 169 D92 -0.18796 0.10562 0.000001000.00000 RFO step: Lambda0=1.048503668D-06 Lambda=-1.21939621D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03389183 RMS(Int)= 0.00051630 Iteration 2 RMS(Cart)= 0.00064296 RMS(Int)= 0.00018473 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00018473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08367 -0.00185 0.00000 -0.00340 -0.00340 2.08027 R2 2.64962 -0.01015 0.00000 -0.01603 -0.01612 2.63350 R3 2.64262 -0.00062 0.00000 -0.00175 -0.00181 2.64081 R4 2.08756 -0.00217 0.00000 -0.00396 -0.00396 2.08360 R5 2.81949 -0.00095 0.00000 -0.00223 -0.00220 2.81729 R6 4.12996 -0.00007 0.00000 -0.03067 -0.03057 4.09939 R7 2.12603 0.00028 0.00000 0.00161 0.00161 2.12764 R8 2.12249 -0.00007 0.00000 -0.00098 -0.00098 2.12150 R9 2.87240 0.00243 0.00000 0.00472 0.00465 2.87706 R10 2.12750 0.00061 0.00000 0.00055 0.00055 2.12804 R11 2.11749 0.00084 0.00000 0.00280 0.00285 2.12034 R12 2.81711 -0.00098 0.00000 0.00004 0.00025 2.81736 R13 2.66535 -0.00044 0.00000 -0.00213 -0.00211 2.66324 R14 2.66096 -0.00021 0.00000 0.00116 0.00114 2.66210 R15 4.46835 0.00026 0.00000 -0.19789 -0.19799 4.27036 R16 2.07946 0.00203 0.00000 0.00343 0.00343 2.08289 R17 2.80991 0.00000 0.00000 0.00350 0.00353 2.81344 R18 2.30723 -0.00070 0.00000 -0.00056 -0.00056 2.30667 R19 2.61679 0.00986 0.00000 0.01440 0.01443 2.63122 R20 4.04930 -0.00034 0.00000 0.02747 0.02732 4.07662 R21 2.07825 0.00090 0.00000 0.00142 0.00142 2.07967 R22 2.06300 0.00030 0.00000 0.00182 0.00182 2.06482 R23 2.66025 0.00077 0.00000 0.00120 0.00132 2.66157 R24 2.06410 0.00117 0.00000 0.00146 0.00148 2.06558 R25 2.81934 -0.00001 0.00000 -0.00392 -0.00396 2.81539 R26 2.30740 -0.00101 0.00000 -0.00070 -0.00070 2.30671 A1 2.10930 -0.00182 0.00000 -0.00222 -0.00214 2.10716 A2 2.09833 -0.00047 0.00000 0.00144 0.00149 2.09983 A3 2.06285 0.00232 0.00000 0.00090 0.00076 2.06361 A4 2.09334 -0.00120 0.00000 0.00020 0.00014 2.09348 A5 2.10015 0.00116 0.00000 -0.00372 -0.00375 2.09640 A6 1.69611 0.00072 0.00000 -0.00688 -0.00691 1.68920 A7 2.03116 -0.00009 0.00000 -0.00223 -0.00228 2.02888 A8 1.71408 0.00002 0.00000 -0.00244 -0.00216 1.71192 A9 1.62112 -0.00035 0.00000 0.02566 0.02539 1.64652 A10 1.88937 -0.00102 0.00000 -0.01123 -0.01113 1.87823 A11 1.92070 -0.00039 0.00000 0.00008 0.00018 1.92087 A12 1.97436 0.00136 0.00000 0.00711 0.00674 1.98110 A13 1.85309 0.00020 0.00000 0.00337 0.00331 1.85639 A14 1.90634 0.00015 0.00000 -0.00230 -0.00199 1.90435 A15 1.91581 -0.00038 0.00000 0.00253 0.00244 1.91824 A16 1.90043 0.00029 0.00000 0.00265 0.00299 1.90342 A17 1.91320 0.00138 0.00000 0.00528 0.00487 1.91806 A18 1.98648 -0.00162 0.00000 -0.00390 -0.00431 1.98217 A19 1.86168 -0.00021 0.00000 -0.00284 -0.00285 1.85882 A20 1.86730 0.00054 0.00000 0.00601 0.00600 1.87330 A21 1.92987 -0.00031 0.00000 -0.00703 -0.00650 1.92337 A22 1.88357 0.00030 0.00000 0.00075 0.00072 1.88429 A23 1.69103 -0.00026 0.00000 0.03896 0.03884 1.72988 A24 1.90223 -0.00022 0.00000 0.00035 0.00036 1.90259 A25 2.02683 0.00011 0.00000 0.00108 0.00107 2.02790 A26 2.35412 0.00011 0.00000 -0.00144 -0.00146 2.35267 A27 2.02902 -0.00008 0.00000 0.00057 0.00073 2.02975 A28 2.08695 -0.00160 0.00000 0.00326 0.00307 2.09002 A29 1.68990 0.00081 0.00000 -0.02721 -0.02746 1.66244 A30 2.08956 0.00187 0.00000 0.00397 0.00383 2.09339 A31 1.70206 0.00013 0.00000 0.00602 0.00616 1.70822 A32 1.68944 -0.00138 0.00000 0.00208 0.00207 1.69151 A33 2.05878 -0.00152 0.00000 0.00332 0.00328 2.06205 A34 2.10437 -0.00005 0.00000 -0.00358 -0.00359 2.10079 A35 2.10578 0.00156 0.00000 0.00169 0.00168 2.10746 A36 1.71969 -0.00027 0.00000 0.02398 0.02436 1.74405 A37 1.55280 0.00022 0.00000 -0.00627 -0.00609 1.54671 A38 1.87034 0.00022 0.00000 0.00445 0.00388 1.87422 A39 2.10985 -0.00012 0.00000 -0.00590 -0.00601 2.10384 A40 1.87120 0.00026 0.00000 -0.00292 -0.00302 1.86818 A41 2.20348 -0.00024 0.00000 -0.00062 -0.00062 2.20286 A42 1.88150 -0.00015 0.00000 -0.00066 -0.00125 1.88025 A43 1.56011 -0.00066 0.00000 -0.00791 -0.00780 1.55231 A44 1.75315 0.00075 0.00000 -0.01092 -0.01051 1.74264 A45 2.20142 0.00054 0.00000 -0.00047 -0.00035 2.20106 A46 1.86409 -0.00056 0.00000 0.00272 0.00273 1.86682 A47 2.09374 0.00014 0.00000 0.00812 0.00784 2.10158 A48 1.77878 0.00040 0.00000 0.04199 0.04182 1.82060 A49 1.90360 0.00022 0.00000 -0.00065 -0.00073 1.90287 A50 2.02958 -0.00016 0.00000 -0.00083 -0.00080 2.02879 A51 2.35000 -0.00006 0.00000 0.00147 0.00150 2.35149 D1 0.03513 -0.00013 0.00000 -0.01229 -0.01234 0.02279 D2 -2.73266 0.00029 0.00000 0.00583 0.00573 -2.72693 D3 1.84689 0.00003 0.00000 -0.01942 -0.01916 1.82774 D4 -2.93627 -0.00029 0.00000 -0.01321 -0.01322 -2.94949 D5 0.57913 0.00012 0.00000 0.00491 0.00485 0.58397 D6 -1.12450 -0.00014 0.00000 -0.02034 -0.02004 -1.14455 D7 -2.98312 0.00008 0.00000 0.00606 0.00618 -2.97695 D8 -0.02098 0.00022 0.00000 0.01513 0.01514 -0.00584 D9 -0.01062 0.00011 0.00000 0.00660 0.00669 -0.00393 D10 2.95153 0.00025 0.00000 0.01567 0.01565 2.96718 D11 1.61220 -0.00055 0.00000 -0.04320 -0.04320 1.56900 D12 -2.65283 -0.00109 0.00000 -0.04546 -0.04540 -2.69823 D13 -0.50291 -0.00090 0.00000 -0.03702 -0.03722 -0.54013 D14 -1.16840 0.00010 0.00000 -0.02622 -0.02629 -1.19469 D15 0.84975 -0.00045 0.00000 -0.02848 -0.02849 0.82126 D16 2.99967 -0.00026 0.00000 -0.02004 -0.02031 2.97936 D17 -2.92483 0.00026 0.00000 -0.03634 -0.03659 -2.96142 D18 -0.90668 -0.00028 0.00000 -0.03860 -0.03879 -0.94547 D19 1.24324 -0.00009 0.00000 -0.03016 -0.03061 1.21263 D20 -0.98595 0.00109 0.00000 0.04337 0.04325 -0.94269 D21 -3.09945 0.00119 0.00000 0.04872 0.04866 -3.05079 D22 0.95257 0.00133 0.00000 0.05078 0.05079 1.00336 D23 1.13923 0.00003 0.00000 0.04129 0.04121 1.18044 D24 -0.97427 0.00014 0.00000 0.04664 0.04662 -0.92765 D25 3.07774 0.00027 0.00000 0.04870 0.04875 3.12649 D26 -3.09886 -0.00012 0.00000 0.04352 0.04349 -3.05537 D27 1.07082 -0.00002 0.00000 0.04887 0.04890 1.11972 D28 -1.16035 0.00011 0.00000 0.05093 0.05102 -1.10933 D29 2.00151 -0.00032 0.00000 0.05689 0.05694 2.05845 D30 -2.25111 0.00035 0.00000 0.05792 0.05795 -2.19316 D31 -0.07972 -0.00017 0.00000 0.04992 0.05002 -0.02971 D32 -0.10399 -0.00003 0.00000 0.06810 0.06807 -0.03592 D33 1.92657 0.00065 0.00000 0.06913 0.06908 1.99566 D34 -2.18523 0.00012 0.00000 0.06113 0.06115 -2.12408 D35 -2.12906 -0.00014 0.00000 0.06393 0.06386 -2.06520 D36 -0.09849 0.00054 0.00000 0.06497 0.06487 -0.03362 D37 2.07289 0.00001 0.00000 0.05696 0.05693 2.12982 D38 1.61295 -0.00119 0.00000 -0.01497 -0.01541 1.59754 D39 -2.61533 -0.00024 0.00000 -0.01066 -0.01091 -2.62624 D40 -0.59101 0.00012 0.00000 -0.00875 -0.00874 -0.59974 D41 -2.92493 -0.00051 0.00000 -0.02409 -0.02389 -2.94882 D42 0.63061 -0.00146 0.00000 -0.04474 -0.04463 0.58598 D43 -1.14663 0.00005 0.00000 -0.03151 -0.03120 -1.17783 D44 1.25829 -0.00025 0.00000 -0.02917 -0.02914 1.22915 D45 -1.46936 -0.00121 0.00000 -0.04982 -0.04987 -1.51923 D46 3.03658 0.00031 0.00000 -0.03659 -0.03644 3.00014 D47 -0.76253 -0.00014 0.00000 -0.02552 -0.02572 -0.78825 D48 2.79300 -0.00110 0.00000 -0.04618 -0.04645 2.74655 D49 1.01576 0.00042 0.00000 -0.03295 -0.03302 0.98274 D50 -0.00392 0.00015 0.00000 0.01079 0.01064 0.00672 D51 3.13955 0.00026 0.00000 0.01602 0.01585 -3.12779 D52 0.01037 -0.00011 0.00000 -0.01806 -0.01792 -0.00755 D53 -3.13345 -0.00015 0.00000 -0.02337 -0.02312 3.12661 D54 -0.35501 0.00009 0.00000 0.01897 0.01939 -0.33563 D55 1.93348 0.00007 0.00000 0.01434 0.01403 1.94751 D56 -2.71034 0.00014 0.00000 0.02043 0.02040 -2.68994 D57 -0.00435 -0.00014 0.00000 0.00099 0.00109 -0.00326 D58 -1.21050 -0.00006 0.00000 0.00772 0.00745 -1.20304 D59 0.42887 0.00001 0.00000 0.01381 0.01382 0.44269 D60 3.13486 -0.00027 0.00000 -0.00562 -0.00549 3.12937 D61 -0.60387 0.00015 0.00000 0.01062 0.01071 -0.59316 D62 2.71732 0.00018 0.00000 0.00210 0.00228 2.71960 D63 2.96608 -0.00034 0.00000 -0.00995 -0.01004 2.95604 D64 0.00408 -0.00031 0.00000 -0.01846 -0.01847 -0.01439 D65 1.17363 -0.00012 0.00000 -0.01930 -0.01956 1.15406 D66 -1.78837 -0.00009 0.00000 -0.02781 -0.02799 -1.81636 D67 1.05366 0.00019 0.00000 0.05189 0.05165 1.10531 D68 -1.18067 -0.00009 0.00000 0.05571 0.05540 -1.12527 D69 3.00128 -0.00017 0.00000 0.05011 0.04988 3.05116 D70 3.10829 0.00030 0.00000 0.04795 0.04786 -3.12703 D71 0.87397 0.00003 0.00000 0.05176 0.05161 0.92557 D72 -1.22727 -0.00005 0.00000 0.04616 0.04610 -1.18117 D73 -1.05796 0.00195 0.00000 0.05384 0.05368 -1.00428 D74 2.99089 0.00168 0.00000 0.05766 0.05743 3.04832 D75 0.88966 0.00160 0.00000 0.05205 0.05192 0.94157 D76 0.04958 0.00071 0.00000 -0.05057 -0.05059 -0.00101 D77 1.84273 -0.00004 0.00000 -0.06189 -0.06217 1.78056 D78 -1.82165 0.00017 0.00000 -0.03913 -0.03938 -1.86102 D79 1.88154 0.00060 0.00000 -0.02305 -0.02286 1.85868 D80 -2.60849 -0.00015 0.00000 -0.03437 -0.03444 -2.64293 D81 0.01032 0.00006 0.00000 -0.01162 -0.01165 -0.00134 D82 -1.72574 0.00036 0.00000 -0.04558 -0.04538 -1.77112 D83 0.06741 -0.00039 0.00000 -0.05690 -0.05695 0.01046 D84 2.68622 -0.00018 0.00000 -0.03415 -0.03416 2.65206 D85 -1.27202 0.00029 0.00000 -0.00128 -0.00152 -1.27354 D86 2.45399 0.00022 0.00000 -0.02485 -0.02529 2.42870 D87 -1.97417 0.00008 0.00000 0.02291 0.02334 -1.95083 D88 1.17023 0.00013 0.00000 0.02962 0.02991 1.20014 D89 -0.01311 0.00003 0.00000 0.01868 0.01862 0.00552 D90 3.13129 0.00008 0.00000 0.02538 0.02520 -3.12670 D91 2.64432 0.00038 0.00000 0.03681 0.03703 2.68135 D92 -0.49446 0.00043 0.00000 0.04351 0.04360 -0.45086 Item Value Threshold Converged? Maximum Force 0.010149 0.000450 NO RMS Force 0.001310 0.000300 NO Maximum Displacement 0.123498 0.001800 NO RMS Displacement 0.033852 0.001200 NO Predicted change in Energy=-7.184702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211854 -0.636930 0.333715 2 1 0 -2.148636 -1.188089 0.508343 3 6 0 -0.067224 -1.299305 -0.105802 4 1 0 -0.100234 -2.383643 -0.302871 5 6 0 1.280352 -0.717290 0.154807 6 1 0 1.637179 -1.114554 1.146020 7 1 0 2.012521 -1.081924 -0.614165 8 6 0 1.286900 0.804606 0.196217 9 1 0 1.610855 1.143190 1.220200 10 8 0 -2.326849 0.118542 -2.696373 11 1 0 2.047082 1.203008 -0.526530 12 1 0 -0.061478 2.503262 -0.239745 13 6 0 -1.531308 -1.031078 -2.518364 14 6 0 -0.047104 1.414022 -0.071708 15 6 0 -1.202342 0.760411 0.348940 16 1 0 -2.131803 1.321148 0.530078 17 6 0 -0.147578 -0.612878 -2.162068 18 1 0 0.703096 -1.261680 -2.384130 19 6 0 -0.135726 0.795282 -2.136423 20 1 0 0.724993 1.436157 -2.344310 21 6 0 -1.513191 1.247813 -2.479092 22 8 0 -2.052154 2.334961 -2.611871 23 8 0 -2.089009 -2.103620 -2.687425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100832 0.000000 3 C 1.393590 2.172975 0.000000 4 H 2.166090 2.506665 1.102594 0.000000 5 C 2.499911 3.479166 1.490845 2.211836 0.000000 6 H 3.000825 3.839848 2.122776 2.593931 1.125899 7 H 3.390146 4.311209 2.151982 2.501022 1.122652 8 C 2.888027 3.983862 2.520180 3.512571 1.522473 9 H 3.452878 4.480555 3.246538 4.205487 2.169258 10 O 3.315929 3.465436 3.718501 4.116745 4.673300 11 H 3.840059 4.938861 3.302858 4.186293 2.177071 12 H 3.393085 4.306035 3.804929 4.887466 3.511144 13 C 2.896853 3.093008 2.834774 2.964087 3.892266 14 C 2.393202 3.394683 2.713615 3.805064 2.521099 15 C 1.397457 2.171988 2.395353 3.394786 2.895697 16 H 2.172311 2.509387 3.396115 4.306570 3.992349 17 C 2.713337 3.386177 2.169302 2.567968 2.723563 18 H 3.382902 4.062535 2.405325 2.497153 2.660035 19 C 3.051371 3.870446 2.918117 3.669977 3.089156 20 H 3.901395 4.825146 3.622331 4.409007 3.345347 21 C 3.399257 3.906684 3.769766 4.463166 4.313112 22 O 4.267871 4.707114 4.840270 5.604167 5.298711 23 O 3.471004 3.324858 3.376287 3.117649 4.620907 6 7 8 9 10 6 H 0.000000 7 H 1.800055 0.000000 8 C 2.169792 2.177668 0.000000 9 H 2.259115 2.911591 1.126112 0.000000 10 O 5.656679 4.960528 4.679416 5.647562 0.000000 11 H 2.887306 2.286873 1.122036 1.801371 5.001555 12 H 4.230174 4.158752 2.212152 2.603447 4.105339 13 C 4.844996 4.023342 4.322150 5.345792 1.409326 14 C 3.273128 3.281167 1.490885 2.119246 3.710036 15 C 3.494812 3.828461 2.494314 2.969797 3.309144 16 H 4.529597 4.925389 3.473586 3.809912 3.448809 17 C 3.792161 2.698525 3.102982 4.197095 2.360016 18 H 3.654602 2.209000 3.356867 4.427033 3.344110 19 C 4.191073 3.233594 2.732244 3.799803 2.360623 20 H 4.418214 3.315398 2.677475 3.684605 3.342722 21 C 5.352294 4.619120 3.897976 4.843075 1.408723 22 O 6.295401 5.673404 4.623486 5.433482 2.234974 23 O 5.436730 4.707953 5.307535 6.284927 2.234872 11 12 13 14 15 11 H 0.000000 12 H 2.493778 0.000000 13 C 4.665128 4.454668 0.000000 14 C 2.153371 1.102219 3.763974 0.000000 15 C 3.394274 2.164636 3.396922 1.392382 0.000000 16 H 4.312012 2.505248 3.896993 2.171806 1.100515 17 C 3.284655 3.662386 1.488807 2.913422 3.050182 18 H 3.366253 4.399744 2.250279 3.615173 3.897335 19 C 2.742744 2.553448 2.330047 2.157253 2.704795 20 H 2.259779 2.487256 3.347900 2.400280 3.380066 21 C 4.060794 2.949288 2.279301 2.823568 2.886512 22 O 4.736422 3.101306 3.407380 3.364637 3.459449 23 O 5.719310 5.596908 1.220639 4.835821 4.267126 16 17 18 19 20 16 H 0.000000 17 C 3.863321 0.000000 18 H 4.816664 1.092658 0.000000 19 C 3.372104 1.408443 2.235190 0.000000 20 H 4.054209 2.234533 2.698220 1.093057 0.000000 21 C 3.072973 2.329715 3.349403 1.489838 2.250135 22 O 3.302424 3.538288 4.536419 2.503869 2.931208 23 O 4.699275 2.503491 2.932013 3.538722 4.535015 21 22 23 21 C 0.000000 22 O 1.220656 0.000000 23 O 3.406916 4.439377 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848261 0.695964 1.439520 2 1 0 -0.355527 1.250515 2.252858 3 6 0 -1.305824 1.357745 0.301639 4 1 0 -1.156320 2.445416 0.199979 5 6 0 -2.396344 0.762287 -0.522263 6 1 0 -3.375796 1.140534 -0.115752 7 1 0 -2.327597 1.134680 -1.579119 8 6 0 -2.405614 -0.760097 -0.508617 9 1 0 -3.374689 -1.117900 -0.060288 10 8 0 2.154410 -0.001286 0.217555 11 1 0 -2.376987 -1.151577 -1.559753 12 1 0 -1.146426 -2.442012 0.183643 13 6 0 1.467520 1.139754 -0.243325 14 6 0 -1.298683 -1.355847 0.292958 15 6 0 -0.842286 -0.701469 1.434106 16 1 0 -0.340492 -1.258791 2.239542 17 6 0 0.279176 0.706243 -1.028470 18 1 0 -0.140796 1.352836 -1.802707 19 6 0 0.276057 -0.702197 -1.028661 20 1 0 -0.139344 -1.345377 -1.808748 21 6 0 1.464839 -1.139546 -0.244351 22 8 0 1.944406 -2.220627 0.057774 23 8 0 1.949995 2.218745 0.061561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572591 0.8586631 0.6514740 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6471901921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.012427 0.000752 -0.003252 Ang= 1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514783396583E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000781173 -0.000531049 -0.000304922 2 1 0.000164674 0.000035755 -0.000088812 3 6 -0.000427028 0.000379134 0.000078144 4 1 0.000014713 0.000227149 0.000024019 5 6 -0.000404227 -0.000324459 -0.000040695 6 1 -0.000165141 -0.000025644 0.000112052 7 1 0.000003644 -0.000105943 0.000098895 8 6 -0.000128479 0.000273254 -0.000073412 9 1 0.000124348 0.000092228 0.000015420 10 8 0.000074767 -0.000031661 0.000081653 11 1 -0.000066310 0.000167411 -0.000206451 12 1 0.000095636 0.000178172 0.000002445 13 6 -0.000146205 -0.000024703 0.000016071 14 6 0.001040988 0.000657913 0.000026763 15 6 -0.000684582 -0.000831709 0.000030404 16 1 -0.000095367 -0.000019454 0.000097463 17 6 -0.000295245 0.000088556 0.000299001 18 1 -0.000000467 -0.000075123 0.000001364 19 6 -0.000156301 -0.000148760 -0.000420357 20 1 0.000110005 -0.000043698 0.000340617 21 6 -0.000032315 0.000086072 -0.000032719 22 8 0.000086800 -0.000168990 -0.000020019 23 8 0.000104921 0.000145550 -0.000036923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040988 RMS 0.000277947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039526 RMS 0.000142703 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 16 24 25 26 29 31 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 --- -0.05677 0.00112 0.00251 0.00855 0.01240 Eigenvalues --- 0.01361 0.01727 0.01912 0.02201 0.02809 Eigenvalues --- 0.03033 0.03127 0.03440 0.03745 0.03806 Eigenvalues --- 0.03913 0.04542 0.04964 0.05047 0.05583 Eigenvalues --- 0.06254 0.06575 0.07149 0.07499 0.07630 Eigenvalues --- 0.08364 0.08980 0.09381 0.09553 0.10387 Eigenvalues --- 0.10816 0.11471 0.13065 0.14637 0.15744 Eigenvalues --- 0.15922 0.19006 0.21305 0.24998 0.25088 Eigenvalues --- 0.26444 0.27799 0.29765 0.30648 0.31322 Eigenvalues --- 0.31441 0.31546 0.32166 0.32696 0.32777 Eigenvalues --- 0.32955 0.33066 0.34077 0.34097 0.34556 Eigenvalues --- 0.37948 0.42218 0.42854 0.45390 0.53778 Eigenvalues --- 0.57603 0.96214 1.017971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D84 D80 D56 1 0.50283 0.49104 0.18159 -0.18058 -0.15892 D91 D59 D2 D62 D86 1 0.15655 -0.13550 -0.13519 0.13509 -0.12572 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00252 -0.00152 0.00003 -0.05677 2 R2 0.05522 -0.10027 0.00015 0.00112 3 R3 -0.03431 0.07418 -0.00025 0.00251 4 R4 0.00658 -0.00672 -0.00001 0.00855 5 R5 0.02387 -0.02280 -0.00009 0.01240 6 R6 -0.26814 0.50283 0.00000 0.01361 7 R7 -0.00262 0.00780 0.00009 0.01727 8 R8 -0.00149 0.00405 0.00003 0.01912 9 R9 0.00824 0.01667 -0.00001 0.02201 10 R10 -0.00198 0.00337 0.00001 0.02809 11 R11 -0.00022 0.00503 0.00010 0.03033 12 R12 0.01646 -0.01246 0.00000 0.03127 13 R13 0.00023 -0.00999 0.00004 0.03440 14 R14 0.00039 -0.01085 -0.00009 0.03745 15 R15 0.32365 0.06863 0.00005 0.03806 16 R16 0.00663 -0.00657 0.00003 0.03913 17 R17 0.00482 -0.01752 -0.00008 0.04542 18 R18 0.00068 -0.00971 0.00000 0.04964 19 R19 0.05347 -0.12068 -0.00004 0.05047 20 R20 -0.23987 0.49104 0.00004 0.05583 21 R21 -0.00246 -0.00308 0.00001 0.06254 22 R22 0.01162 -0.00999 -0.00003 0.06575 23 R23 0.05786 -0.11280 -0.00003 0.07149 24 R24 0.00342 -0.00598 0.00001 0.07499 25 R25 0.00474 -0.01493 -0.00002 0.07630 26 R26 0.00068 -0.00927 0.00017 0.08364 27 A1 -0.00671 0.00492 -0.00018 0.08980 28 A2 0.02673 -0.03106 0.00010 0.09381 29 A3 -0.01804 0.02449 -0.00022 0.09553 30 A4 -0.01642 0.01671 -0.00010 0.10387 31 A5 -0.04533 0.02116 -0.00021 0.10816 32 A6 0.07830 -0.06062 -0.00013 0.11471 33 A7 0.00205 0.01434 -0.00006 0.13065 34 A8 0.01445 -0.03134 -0.00002 0.14637 35 A9 0.06310 -0.04475 -0.00008 0.15744 36 A10 0.00593 -0.01785 0.00000 0.15922 37 A11 -0.00244 0.01155 0.00016 0.19006 38 A12 -0.01382 0.01525 -0.00003 0.21305 39 A13 0.00405 -0.01308 -0.00002 0.24998 40 A14 -0.00030 -0.00721 0.00003 0.25088 41 A15 0.00766 0.00865 0.00011 0.26444 42 A16 0.00104 -0.01160 0.00008 0.27799 43 A17 0.02099 -0.00437 0.00000 0.29765 44 A18 -0.02380 0.01753 0.00001 0.30648 45 A19 -0.00155 -0.00326 0.00003 0.31322 46 A20 0.00931 -0.00289 -0.00003 0.31441 47 A21 -0.00497 0.00312 0.00004 0.31546 48 A22 0.00872 -0.01231 0.00022 0.32166 49 A23 -0.08055 0.05465 0.00003 0.32696 50 A24 0.00427 -0.00975 0.00004 0.32777 51 A25 -0.00092 0.00429 -0.00020 0.32955 52 A26 -0.00338 0.00562 0.00027 0.33066 53 A27 -0.00056 0.01897 0.00007 0.34077 54 A28 -0.04969 0.02388 -0.00002 0.34097 55 A29 0.08347 -0.04405 -0.00013 0.34556 56 A30 -0.01598 0.01264 0.00060 0.37948 57 A31 0.02022 -0.04368 0.00026 0.42218 58 A32 0.06340 -0.05214 -0.00129 0.42854 59 A33 -0.01979 0.02617 0.00070 0.45390 60 A34 0.02765 -0.02792 -0.00038 0.53778 61 A35 -0.00557 0.00070 -0.00024 0.57603 62 A36 0.07850 -0.06269 -0.00002 0.96214 63 A37 0.10303 -0.09951 -0.00029 1.01797 64 A38 -0.00359 -0.00815 0.000001000.00000 65 A39 -0.02807 0.02223 0.000001000.00000 66 A40 -0.00859 0.01680 0.000001000.00000 67 A41 -0.05269 0.04662 0.000001000.00000 68 A42 0.00998 -0.01745 0.000001000.00000 69 A43 0.09846 -0.08648 0.000001000.00000 70 A44 0.06962 -0.06259 0.000001000.00000 71 A45 -0.06144 0.04533 0.000001000.00000 72 A46 -0.00869 0.01521 0.000001000.00000 73 A47 -0.02108 0.02474 0.000001000.00000 74 A48 -0.05927 0.05442 0.000001000.00000 75 A49 0.00434 -0.00970 0.000001000.00000 76 A50 -0.00101 0.00571 0.000001000.00000 77 A51 -0.00337 0.00433 0.000001000.00000 78 D1 0.00075 0.02003 0.000001000.00000 79 D2 0.17417 -0.13519 0.000001000.00000 80 D3 0.06218 -0.05034 0.000001000.00000 81 D4 -0.01506 0.03405 0.000001000.00000 82 D5 0.15836 -0.12117 0.000001000.00000 83 D6 0.04637 -0.03632 0.000001000.00000 84 D7 -0.03068 0.00660 0.000001000.00000 85 D8 -0.01628 -0.00013 0.000001000.00000 86 D9 -0.01828 -0.00377 0.000001000.00000 87 D10 -0.00388 -0.01050 0.000001000.00000 88 D11 -0.11723 0.11113 0.000001000.00000 89 D12 -0.11040 0.09175 0.000001000.00000 90 D13 -0.11228 0.12304 0.000001000.00000 91 D14 0.05353 -0.03899 0.000001000.00000 92 D15 0.06035 -0.05837 0.000001000.00000 93 D16 0.05847 -0.02708 0.000001000.00000 94 D17 0.00419 0.01704 0.000001000.00000 95 D18 0.01102 -0.00234 0.000001000.00000 96 D19 0.00914 0.02895 0.000001000.00000 97 D20 -0.03246 0.01378 0.000001000.00000 98 D21 -0.02938 0.01477 0.000001000.00000 99 D22 -0.01115 0.00419 0.000001000.00000 100 D23 -0.02737 0.00939 0.000001000.00000 101 D24 -0.02429 0.01038 0.000001000.00000 102 D25 -0.00606 -0.00020 0.000001000.00000 103 D26 -0.01042 0.01017 0.000001000.00000 104 D27 -0.00734 0.01116 0.000001000.00000 105 D28 0.01089 0.00057 0.000001000.00000 106 D29 -0.05813 -0.00308 0.000001000.00000 107 D30 -0.04753 -0.01616 0.000001000.00000 108 D31 -0.05528 -0.00263 0.000001000.00000 109 D32 -0.05645 0.01473 0.000001000.00000 110 D33 -0.04586 0.00165 0.000001000.00000 111 D34 -0.05360 0.01518 0.000001000.00000 112 D35 -0.06549 0.02974 0.000001000.00000 113 D36 -0.05490 0.01666 0.000001000.00000 114 D37 -0.06264 0.03019 0.000001000.00000 115 D38 -0.05703 -0.01414 0.000001000.00000 116 D39 -0.04560 -0.03208 0.000001000.00000 117 D40 -0.03800 -0.03572 0.000001000.00000 118 D41 0.01386 0.03312 0.000001000.00000 119 D42 0.19436 -0.11822 0.000001000.00000 120 D43 0.08028 -0.03568 0.000001000.00000 121 D44 0.02090 0.03880 0.000001000.00000 122 D45 0.20140 -0.11254 0.000001000.00000 123 D46 0.08732 -0.03000 0.000001000.00000 124 D47 0.02015 0.04266 0.000001000.00000 125 D48 0.20065 -0.10868 0.000001000.00000 126 D49 0.08657 -0.02614 0.000001000.00000 127 D50 -0.00543 -0.03123 0.000001000.00000 128 D51 -0.00174 -0.04977 0.000001000.00000 129 D52 0.00612 0.03002 0.000001000.00000 130 D53 0.00116 0.06845 0.000001000.00000 131 D54 0.16610 -0.07100 0.000001000.00000 132 D55 0.02742 -0.00830 0.000001000.00000 133 D56 0.19048 -0.15892 0.000001000.00000 134 D57 0.00262 0.02045 0.000001000.00000 135 D58 0.02278 0.01512 0.000001000.00000 136 D59 0.18584 -0.13550 0.000001000.00000 137 D60 -0.00202 0.04387 0.000001000.00000 138 D61 -0.16305 0.12543 0.000001000.00000 139 D62 -0.18088 0.13509 0.000001000.00000 140 D63 0.02098 -0.03300 0.000001000.00000 141 D64 0.00315 -0.02335 0.000001000.00000 142 D65 -0.03810 0.04771 0.000001000.00000 143 D66 -0.05593 0.05737 0.000001000.00000 144 D67 -0.00969 0.00684 0.000001000.00000 145 D68 0.01560 -0.00416 0.000001000.00000 146 D69 0.01259 -0.00773 0.000001000.00000 147 D70 0.01029 0.00963 0.000001000.00000 148 D71 0.03558 -0.00137 0.000001000.00000 149 D72 0.03257 -0.00494 0.000001000.00000 150 D73 0.01339 0.00041 0.000001000.00000 151 D74 0.03868 -0.01058 0.000001000.00000 152 D75 0.03567 -0.01416 0.000001000.00000 153 D76 -0.00320 -0.00641 0.000001000.00000 154 D77 0.10607 -0.11363 0.000001000.00000 155 D78 -0.08219 0.06497 0.000001000.00000 156 D79 0.08013 -0.07336 0.000001000.00000 157 D80 0.18941 -0.18058 0.000001000.00000 158 D81 0.00114 -0.00199 0.000001000.00000 159 D82 -0.11215 0.11022 0.000001000.00000 160 D83 -0.00287 0.00300 0.000001000.00000 161 D84 -0.19113 0.18159 0.000001000.00000 162 D85 -0.15629 0.07333 0.000001000.00000 163 D86 0.05398 -0.12572 0.000001000.00000 164 D87 -0.04055 0.02221 0.000001000.00000 165 D88 -0.03432 -0.02629 0.000001000.00000 166 D89 -0.00455 -0.01710 0.000001000.00000 167 D90 0.00169 -0.06560 0.000001000.00000 168 D91 -0.19408 0.15655 0.000001000.00000 169 D92 -0.18784 0.10805 0.000001000.00000 RFO step: Lambda0=1.235851092D-08 Lambda=-5.34607036D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00988980 RMS(Int)= 0.00009058 Iteration 2 RMS(Cart)= 0.00009834 RMS(Int)= 0.00003053 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08027 -0.00017 0.00000 -0.00026 -0.00026 2.08002 R2 2.63350 -0.00104 0.00000 -0.00066 -0.00066 2.63284 R3 2.64081 -0.00008 0.00000 -0.00065 -0.00065 2.64016 R4 2.08360 -0.00023 0.00000 -0.00031 -0.00031 2.08329 R5 2.81729 -0.00031 0.00000 -0.00068 -0.00066 2.81663 R6 4.09939 -0.00014 0.00000 -0.01175 -0.01177 4.08762 R7 2.12764 0.00006 0.00000 0.00050 0.00050 2.12814 R8 2.12150 -0.00003 0.00000 -0.00050 -0.00050 2.12100 R9 2.87706 0.00041 0.00000 0.00076 0.00078 2.87784 R10 2.12804 0.00008 0.00000 -0.00013 -0.00013 2.12791 R11 2.12034 0.00010 0.00000 0.00076 0.00078 2.12112 R12 2.81736 -0.00031 0.00000 -0.00061 -0.00063 2.81673 R13 2.66324 -0.00012 0.00000 -0.00070 -0.00069 2.66255 R14 2.66210 -0.00006 0.00000 0.00024 0.00024 2.66235 R15 4.27036 -0.00003 0.00000 -0.06212 -0.06212 4.20825 R16 2.08289 0.00017 0.00000 0.00014 0.00014 2.08304 R17 2.81344 -0.00004 0.00000 0.00078 0.00078 2.81422 R18 2.30667 -0.00017 0.00000 -0.00018 -0.00018 2.30649 R19 2.63122 0.00092 0.00000 0.00060 0.00060 2.63182 R20 4.07662 0.00000 0.00000 0.00700 0.00703 4.08365 R21 2.07967 0.00009 0.00000 0.00007 0.00007 2.07974 R22 2.06482 0.00004 0.00000 0.00043 0.00043 2.06526 R23 2.66157 -0.00004 0.00000 -0.00016 -0.00019 2.66138 R24 2.06558 0.00004 0.00000 -0.00013 -0.00017 2.06541 R25 2.81539 -0.00006 0.00000 -0.00106 -0.00106 2.81433 R26 2.30671 -0.00019 0.00000 -0.00020 -0.00020 2.30650 A1 2.10716 -0.00019 0.00000 0.00034 0.00035 2.10751 A2 2.09983 -0.00006 0.00000 0.00015 0.00017 2.09999 A3 2.06361 0.00025 0.00000 -0.00041 -0.00043 2.06318 A4 2.09348 -0.00009 0.00000 0.00098 0.00097 2.09445 A5 2.09640 0.00008 0.00000 -0.00322 -0.00326 2.09314 A6 1.68920 -0.00001 0.00000 -0.00145 -0.00142 1.68778 A7 2.02888 0.00000 0.00000 -0.00021 -0.00019 2.02870 A8 1.71192 0.00001 0.00000 -0.00048 -0.00049 1.71143 A9 1.64652 0.00003 0.00000 0.00850 0.00847 1.65499 A10 1.87823 -0.00012 0.00000 -0.00298 -0.00293 1.87530 A11 1.92087 -0.00009 0.00000 0.00018 0.00021 1.92109 A12 1.98110 0.00015 0.00000 0.00104 0.00090 1.98200 A13 1.85639 0.00004 0.00000 0.00163 0.00160 1.85800 A14 1.90435 0.00003 0.00000 -0.00049 -0.00046 1.90389 A15 1.91824 -0.00002 0.00000 0.00060 0.00065 1.91889 A16 1.90342 0.00005 0.00000 0.00062 0.00064 1.90406 A17 1.91806 0.00014 0.00000 0.00035 0.00047 1.91853 A18 1.98217 -0.00016 0.00000 -0.00012 -0.00026 1.98191 A19 1.85882 -0.00002 0.00000 -0.00108 -0.00113 1.85770 A20 1.87330 0.00004 0.00000 0.00231 0.00237 1.87568 A21 1.92337 -0.00004 0.00000 -0.00207 -0.00208 1.92129 A22 1.88429 0.00000 0.00000 -0.00014 -0.00014 1.88416 A23 1.72988 -0.00006 0.00000 0.01647 0.01648 1.74635 A24 1.90259 -0.00001 0.00000 0.00028 0.00027 1.90286 A25 2.02790 0.00002 0.00000 0.00029 0.00029 2.02819 A26 2.35267 -0.00001 0.00000 -0.00058 -0.00058 2.35209 A27 2.02975 -0.00002 0.00000 -0.00063 -0.00061 2.02914 A28 2.09002 -0.00017 0.00000 0.00324 0.00320 2.09322 A29 1.66244 0.00011 0.00000 -0.00844 -0.00847 1.65397 A30 2.09339 0.00022 0.00000 -0.00015 -0.00016 2.09323 A31 1.70822 0.00005 0.00000 0.00339 0.00341 1.71163 A32 1.69151 -0.00023 0.00000 -0.00120 -0.00118 1.69033 A33 2.06205 -0.00013 0.00000 0.00133 0.00130 2.06336 A34 2.10079 -0.00002 0.00000 -0.00068 -0.00066 2.10012 A35 2.10746 0.00014 0.00000 -0.00041 -0.00040 2.10706 A36 1.74405 -0.00001 0.00000 0.00292 0.00293 1.74698 A37 1.54671 -0.00003 0.00000 -0.00067 -0.00066 1.54604 A38 1.87422 0.00007 0.00000 0.00324 0.00323 1.87745 A39 2.10384 -0.00001 0.00000 -0.00091 -0.00090 2.10294 A40 1.86818 0.00003 0.00000 -0.00077 -0.00077 1.86741 A41 2.20286 -0.00003 0.00000 -0.00089 -0.00091 2.20195 A42 1.88025 -0.00001 0.00000 -0.00247 -0.00247 1.87778 A43 1.55231 -0.00013 0.00000 -0.00406 -0.00404 1.54827 A44 1.74264 0.00010 0.00000 0.00269 0.00268 1.74533 A45 2.20106 0.00006 0.00000 0.00032 0.00025 2.20131 A46 1.86682 -0.00005 0.00000 0.00064 0.00065 1.86747 A47 2.10158 0.00002 0.00000 0.00130 0.00133 2.10292 A48 1.82060 0.00009 0.00000 0.00528 0.00519 1.82579 A49 1.90287 0.00004 0.00000 -0.00002 -0.00004 1.90283 A50 2.02879 -0.00003 0.00000 -0.00033 -0.00032 2.02847 A51 2.35149 -0.00001 0.00000 0.00034 0.00035 2.35184 D1 0.02279 -0.00002 0.00000 -0.00397 -0.00397 0.01882 D2 -2.72693 0.00002 0.00000 0.00323 0.00321 -2.72372 D3 1.82774 -0.00003 0.00000 -0.00519 -0.00518 1.82256 D4 -2.94949 -0.00004 0.00000 -0.00453 -0.00454 -2.95404 D5 0.58397 0.00000 0.00000 0.00267 0.00264 0.58661 D6 -1.14455 -0.00005 0.00000 -0.00575 -0.00575 -1.15030 D7 -2.97695 0.00001 0.00000 0.00488 0.00486 -2.97208 D8 -0.00584 0.00003 0.00000 0.00642 0.00642 0.00058 D9 -0.00393 0.00002 0.00000 0.00546 0.00545 0.00153 D10 2.96718 0.00004 0.00000 0.00700 0.00701 2.97419 D11 1.56900 -0.00005 0.00000 -0.02420 -0.02420 1.54481 D12 -2.69823 -0.00012 0.00000 -0.02383 -0.02381 -2.72203 D13 -0.54013 -0.00011 0.00000 -0.02216 -0.02214 -0.56227 D14 -1.19469 0.00000 0.00000 -0.01755 -0.01756 -1.21225 D15 0.82126 -0.00007 0.00000 -0.01718 -0.01717 0.80409 D16 2.97936 -0.00005 0.00000 -0.01551 -0.01551 2.96385 D17 -2.96142 -0.00003 0.00000 -0.02136 -0.02137 -2.98279 D18 -0.94547 -0.00010 0.00000 -0.02100 -0.02098 -0.96645 D19 1.21263 -0.00008 0.00000 -0.01932 -0.01932 1.19331 D20 -0.94269 0.00009 0.00000 0.00141 0.00141 -0.94128 D21 -3.05079 0.00010 0.00000 0.00224 0.00224 -3.04855 D22 1.00336 0.00014 0.00000 0.00276 0.00278 1.00614 D23 1.18044 0.00000 0.00000 0.00196 0.00197 1.18241 D24 -0.92765 0.00001 0.00000 0.00279 0.00279 -0.92486 D25 3.12649 0.00005 0.00000 0.00331 0.00334 3.12983 D26 -3.05537 0.00001 0.00000 0.00336 0.00340 -3.05198 D27 1.11972 0.00002 0.00000 0.00419 0.00422 1.12394 D28 -1.10933 0.00005 0.00000 0.00471 0.00477 -1.10456 D29 2.05845 0.00002 0.00000 0.03387 0.03387 2.09233 D30 -2.19316 0.00010 0.00000 0.03313 0.03315 -2.16001 D31 -0.02971 0.00004 0.00000 0.03059 0.03059 0.00088 D32 -0.03592 0.00004 0.00000 0.03733 0.03734 0.00142 D33 1.99566 0.00012 0.00000 0.03658 0.03661 2.03227 D34 -2.12408 0.00006 0.00000 0.03404 0.03405 -2.09003 D35 -2.06520 -0.00001 0.00000 0.03532 0.03530 -2.02990 D36 -0.03362 0.00007 0.00000 0.03457 0.03458 0.00095 D37 2.12982 0.00001 0.00000 0.03203 0.03201 2.16184 D38 1.59754 -0.00016 0.00000 0.00872 0.00874 1.60628 D39 -2.62624 -0.00005 0.00000 0.00904 0.00911 -2.61713 D40 -0.59974 -0.00003 0.00000 0.01011 0.01022 -0.58952 D41 -2.94882 -0.00007 0.00000 -0.01776 -0.01775 -2.96657 D42 0.58598 -0.00020 0.00000 -0.02426 -0.02426 0.56172 D43 -1.17783 0.00005 0.00000 -0.01845 -0.01843 -1.19625 D44 1.22915 -0.00006 0.00000 -0.02006 -0.02004 1.20911 D45 -1.51923 -0.00019 0.00000 -0.02656 -0.02655 -1.54578 D46 3.00014 0.00006 0.00000 -0.02076 -0.02071 2.97943 D47 -0.78825 -0.00003 0.00000 -0.01898 -0.01894 -0.80719 D48 2.74655 -0.00016 0.00000 -0.02548 -0.02544 2.72110 D49 0.98274 0.00008 0.00000 -0.01968 -0.01961 0.96313 D50 0.00672 0.00003 0.00000 0.00198 0.00198 0.00870 D51 -3.12779 0.00005 0.00000 0.00347 0.00347 -3.12432 D52 -0.00755 -0.00002 0.00000 -0.00175 -0.00175 -0.00930 D53 3.12661 -0.00002 0.00000 -0.00316 -0.00317 3.12345 D54 -0.33563 0.00001 0.00000 -0.01444 -0.01452 -0.35014 D55 1.94751 0.00005 0.00000 0.00300 0.00299 1.95051 D56 -2.68994 0.00000 0.00000 0.00377 0.00377 -2.68616 D57 -0.00326 -0.00003 0.00000 -0.00146 -0.00146 -0.00472 D58 -1.20304 0.00002 0.00000 0.00113 0.00112 -1.20192 D59 0.44269 -0.00003 0.00000 0.00190 0.00190 0.44459 D60 3.12937 -0.00006 0.00000 -0.00334 -0.00333 3.12604 D61 -0.59316 0.00004 0.00000 0.00459 0.00464 -0.58853 D62 2.71960 0.00003 0.00000 0.00307 0.00309 2.72269 D63 2.95604 -0.00004 0.00000 -0.00208 -0.00205 2.95399 D64 -0.01439 -0.00005 0.00000 -0.00360 -0.00359 -0.01797 D65 1.15406 -0.00001 0.00000 -0.00530 -0.00531 1.14875 D66 -1.81636 -0.00002 0.00000 -0.00683 -0.00685 -1.82322 D67 1.10531 -0.00001 0.00000 0.00427 0.00425 1.10955 D68 -1.12527 -0.00002 0.00000 0.00606 0.00609 -1.11918 D69 3.05116 -0.00003 0.00000 0.00530 0.00529 3.05645 D70 -3.12703 0.00000 0.00000 0.00250 0.00248 -3.12455 D71 0.92557 -0.00001 0.00000 0.00430 0.00433 0.92990 D72 -1.18117 -0.00002 0.00000 0.00353 0.00353 -1.17765 D73 -1.00428 0.00018 0.00000 0.00283 0.00282 -1.00147 D74 3.04832 0.00017 0.00000 0.00462 0.00466 3.05299 D75 0.94157 0.00016 0.00000 0.00386 0.00386 0.94544 D76 -0.00101 0.00007 0.00000 -0.00165 -0.00166 -0.00267 D77 1.78056 -0.00008 0.00000 -0.00889 -0.00891 1.77165 D78 -1.86102 -0.00001 0.00000 -0.00393 -0.00394 -1.86496 D79 1.85868 0.00010 0.00000 0.00265 0.00265 1.86133 D80 -2.64293 -0.00004 0.00000 -0.00459 -0.00460 -2.64754 D81 -0.00134 0.00002 0.00000 0.00037 0.00037 -0.00097 D82 -1.77112 0.00008 0.00000 -0.00297 -0.00296 -1.77408 D83 0.01046 -0.00007 0.00000 -0.01021 -0.01022 0.00024 D84 2.65206 -0.00001 0.00000 -0.00525 -0.00524 2.64681 D85 -1.27354 0.00004 0.00000 0.01348 0.01349 -1.26004 D86 2.42870 -0.00001 0.00000 0.00813 0.00815 2.43684 D87 -1.95083 -0.00002 0.00000 0.00225 0.00225 -1.94858 D88 1.20014 -0.00002 0.00000 0.00404 0.00405 1.20418 D89 0.00552 0.00000 0.00000 0.00083 0.00083 0.00635 D90 -3.12670 0.00000 0.00000 0.00262 0.00263 -3.12407 D91 2.68135 0.00007 0.00000 0.00513 0.00511 2.68646 D92 -0.45086 0.00007 0.00000 0.00692 0.00690 -0.44396 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.051979 0.001800 NO RMS Displacement 0.009885 0.001200 NO Predicted change in Energy=-2.735477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211295 -0.641208 0.329537 2 1 0 -2.148318 -1.193451 0.498508 3 6 0 -0.065443 -1.300258 -0.110680 4 1 0 -0.095352 -2.383950 -0.310844 5 6 0 1.278914 -0.717577 0.162742 6 1 0 1.616999 -1.104196 1.164977 7 1 0 2.021869 -1.093211 -0.590032 8 6 0 1.288847 0.805078 0.187263 9 1 0 1.633106 1.154927 1.200706 10 8 0 -2.327436 0.121033 -2.697849 11 1 0 2.036218 1.194692 -0.554036 12 1 0 -0.064860 2.503751 -0.228372 13 6 0 -1.532717 -1.028550 -2.518821 14 6 0 -0.048070 1.413636 -0.065818 15 6 0 -1.201730 0.755668 0.353424 16 1 0 -2.130843 1.314627 0.541902 17 6 0 -0.149143 -0.611103 -2.159325 18 1 0 0.701600 -1.259433 -2.383618 19 6 0 -0.137229 0.796980 -2.135021 20 1 0 0.724829 1.437666 -2.337387 21 6 0 -1.513126 1.250045 -2.480830 22 8 0 -2.050793 2.337179 -2.617913 23 8 0 -2.089538 -2.100935 -2.691069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100697 0.000000 3 C 1.393240 2.172760 0.000000 4 H 2.166233 2.507390 1.102428 0.000000 5 C 2.496958 3.476365 1.490494 2.211264 0.000000 6 H 2.985225 3.824886 2.120460 2.597684 1.126166 7 H 3.391646 4.311081 2.151631 2.495311 1.122386 8 C 2.891833 3.988119 2.520974 3.511981 1.522885 9 H 3.475005 4.506343 3.260788 4.218530 2.170045 10 O 3.315395 3.460729 3.718888 4.117636 4.678890 11 H 3.833741 4.931674 3.292160 4.172458 2.178085 12 H 3.393574 4.305630 3.805829 4.888491 3.512215 13 C 2.892488 3.083898 2.832995 2.962818 3.897788 14 C 2.394114 3.395056 2.714320 3.805776 2.520952 15 C 1.397114 2.171669 2.394447 3.394484 2.891437 16 H 2.171626 2.508515 3.395492 4.306956 3.987488 17 C 2.706198 3.376375 2.163073 2.561789 2.728127 18 H 3.376770 4.053768 2.399222 2.489189 2.666617 19 C 3.048942 3.865458 2.915736 3.667109 3.095005 20 H 3.896509 4.818719 3.616488 4.402763 3.347048 21 C 3.400897 3.905201 3.770603 4.463725 4.319202 22 O 4.273524 4.710302 4.843427 5.606726 5.305708 23 O 3.467877 3.316683 3.375863 3.118068 4.626488 6 7 8 9 10 6 H 0.000000 7 H 1.801137 0.000000 8 C 2.170008 2.178305 0.000000 9 H 2.259463 2.900346 1.126044 0.000000 10 O 5.655190 4.983346 4.676462 5.652748 0.000000 11 H 2.900971 2.288231 1.122447 1.800889 4.978971 12 H 4.217505 4.174131 2.211507 2.597051 4.110342 13 C 4.847349 4.044686 4.318137 5.350223 1.408961 14 C 3.259875 3.292982 1.490550 2.120699 3.714017 15 C 3.473175 3.834065 2.496602 2.985563 3.313645 16 H 4.503914 4.931934 3.475584 3.824505 3.458222 17 C 3.796495 2.721838 3.095134 4.193457 2.360295 18 H 3.668048 2.233313 3.349103 4.420884 3.343574 19 C 4.193062 3.259067 2.725208 3.793321 2.360231 20 H 4.418550 3.337799 2.663108 3.663743 3.343618 21 C 5.350892 4.643507 3.894583 4.843711 1.408853 22 O 6.293331 5.697934 4.622721 5.436054 2.234777 23 O 5.440679 4.725836 5.305016 6.293221 2.234678 11 12 13 14 15 11 H 0.000000 12 H 2.496842 0.000000 13 C 4.641172 4.458465 0.000000 14 C 2.151871 1.102296 3.766387 0.000000 15 C 3.391243 2.164890 3.397466 1.392701 0.000000 16 H 4.310436 2.505119 3.900802 2.171881 1.100550 17 C 3.257859 3.665787 1.489221 2.914199 3.047935 18 H 3.339357 4.403873 2.250280 3.616559 3.895471 19 C 2.716902 2.560002 2.329646 2.160975 2.706885 20 H 2.226908 2.491604 3.348381 2.399579 3.378937 21 C 4.038990 2.956827 2.278996 2.829388 2.893851 22 O 4.718954 3.111524 3.406811 3.372984 3.471444 23 O 5.696484 5.600655 1.220544 4.838569 4.268176 16 17 18 19 20 16 H 0.000000 17 C 3.864220 0.000000 18 H 4.817383 1.092887 0.000000 19 C 3.377627 1.408343 2.234786 0.000000 20 H 4.057130 2.234499 2.697596 1.092966 0.000000 21 C 3.085880 2.329740 3.348424 1.489277 2.250382 22 O 3.322115 3.538212 4.534995 2.503423 2.931194 23 O 4.703177 2.503495 2.931399 3.538165 4.535135 21 22 23 21 C 0.000000 22 O 1.220549 0.000000 23 O 3.406687 4.438887 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848243 0.701612 1.435116 2 1 0 -0.352629 1.259620 2.244145 3 6 0 -1.306671 1.357307 0.294492 4 1 0 -1.158897 2.444455 0.186695 5 6 0 -2.402960 0.757608 -0.517963 6 1 0 -3.378643 1.124088 -0.091368 7 1 0 -2.353785 1.138967 -1.572429 8 6 0 -2.399225 -0.765271 -0.515628 9 1 0 -3.373543 -1.135368 -0.089357 10 8 0 2.155237 0.001009 0.218521 11 1 0 -2.347159 -1.149253 -1.569068 12 1 0 -1.148752 -2.444013 0.197748 13 6 0 1.466297 1.139960 -0.243348 14 6 0 -1.300647 -1.357001 0.299676 15 6 0 -0.846151 -0.695498 1.437859 16 1 0 -0.349448 -1.248888 2.249188 17 6 0 0.276884 0.703645 -1.026101 18 1 0 -0.142258 1.347724 -1.803201 19 6 0 0.277297 -0.704697 -1.024864 20 1 0 -0.141504 -1.349871 -1.801351 21 6 0 1.467745 -1.139035 -0.242477 22 8 0 1.951446 -2.218650 0.057864 23 8 0 1.948400 2.220236 0.057168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578232 0.8579872 0.6509494 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6218126572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000965 0.000131 -0.000678 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515035120458E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134105 -0.000236599 0.000025423 2 1 0.000067081 -0.000009849 -0.000020289 3 6 -0.000207968 0.000071481 -0.000111060 4 1 -0.000059354 0.000062016 0.000016027 5 6 -0.000043526 -0.000040610 0.000072337 6 1 0.000013761 0.000011670 -0.000031577 7 1 0.000034099 -0.000012867 -0.000001908 8 6 0.000073153 0.000020742 0.000013138 9 1 0.000002877 -0.000006880 0.000036573 10 8 -0.000003249 -0.000017615 0.000043421 11 1 0.000020827 0.000034728 0.000027485 12 1 0.000056205 0.000085403 -0.000041608 13 6 -0.000000854 -0.000052544 -0.000045512 14 6 0.000424010 0.000255116 -0.000124362 15 6 -0.000373933 -0.000207434 0.000088270 16 1 -0.000075109 0.000026452 0.000007427 17 6 -0.000022674 -0.000276941 0.000091782 18 1 0.000037628 -0.000007781 0.000005674 19 6 -0.000047725 0.000226428 -0.000034507 20 1 -0.000006409 0.000025102 0.000006195 21 6 0.000030573 0.000066006 -0.000070321 22 8 -0.000036347 0.000053208 0.000035860 23 8 -0.000017168 -0.000069232 0.000011532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424010 RMS 0.000108294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493667 RMS 0.000056420 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 16 24 25 26 29 31 33 34 35 36 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05686 0.00109 0.00307 0.00819 0.01222 Eigenvalues --- 0.01380 0.01574 0.01824 0.02198 0.02375 Eigenvalues --- 0.02795 0.03122 0.03428 0.03581 0.03779 Eigenvalues --- 0.03895 0.04517 0.04900 0.05020 0.05523 Eigenvalues --- 0.06258 0.06583 0.07152 0.07474 0.07630 Eigenvalues --- 0.08120 0.08765 0.09387 0.09523 0.10366 Eigenvalues --- 0.10718 0.11510 0.13104 0.14641 0.15748 Eigenvalues --- 0.15925 0.18981 0.21333 0.24997 0.25087 Eigenvalues --- 0.26495 0.27772 0.29726 0.30645 0.31322 Eigenvalues --- 0.31439 0.31535 0.32141 0.32697 0.32783 Eigenvalues --- 0.32959 0.33066 0.34076 0.34095 0.34640 Eigenvalues --- 0.38161 0.42218 0.42972 0.45797 0.53959 Eigenvalues --- 0.57626 0.96214 1.018261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D84 D80 D56 1 0.51225 0.48614 0.18428 -0.18125 -0.16310 D91 D59 D62 D2 D86 1 0.15800 -0.13782 0.13300 -0.12644 -0.12632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00241 -0.00192 -0.00010 -0.05686 2 R2 0.05437 -0.10002 0.00000 0.00109 3 R3 -0.03387 0.07611 0.00005 0.00307 4 R4 0.00643 -0.00632 0.00002 0.00819 5 R5 0.02310 -0.01974 -0.00001 0.01222 6 R6 -0.26069 0.51225 0.00003 0.01380 7 R7 -0.00258 0.00887 -0.00002 0.01574 8 R8 -0.00143 0.00430 0.00001 0.01824 9 R9 0.00798 0.01776 -0.00003 0.02198 10 R10 -0.00187 0.00384 0.00002 0.02375 11 R11 -0.00047 0.00633 0.00000 0.02795 12 R12 0.01619 -0.00689 0.00002 0.03122 13 R13 0.00014 -0.00695 -0.00001 0.03428 14 R14 0.00015 -0.00821 -0.00001 0.03581 15 R15 0.33354 0.05109 -0.00005 0.03779 16 R16 0.00645 -0.00578 -0.00002 0.03895 17 R17 0.00461 -0.01460 -0.00001 0.04517 18 R18 0.00073 -0.00879 -0.00002 0.04900 19 R19 0.05267 -0.12123 0.00001 0.05020 20 R20 -0.23360 0.48614 -0.00005 0.05523 21 R21 -0.00238 -0.00325 0.00002 0.06258 22 R22 0.01127 -0.00977 0.00001 0.06583 23 R23 0.05707 -0.11089 -0.00002 0.07152 24 R24 0.00328 -0.00519 -0.00001 0.07474 25 R25 0.00456 -0.01144 0.00003 0.07630 26 R26 0.00073 -0.00847 0.00004 0.08120 27 A1 -0.00670 0.00538 -0.00005 0.08765 28 A2 0.02641 -0.03064 0.00003 0.09387 29 A3 -0.01800 0.02407 -0.00009 0.09523 30 A4 -0.01631 0.01629 -0.00001 0.10366 31 A5 -0.04518 0.02292 -0.00002 0.10718 32 A6 0.07862 -0.05241 -0.00001 0.11510 33 A7 0.00164 0.01578 -0.00002 0.13104 34 A8 0.01243 -0.03745 -0.00002 0.14641 35 A9 0.06241 -0.05195 -0.00004 0.15748 36 A10 0.00588 -0.01401 -0.00003 0.15925 37 A11 -0.00228 0.01251 0.00006 0.18981 38 A12 -0.01353 0.01366 -0.00003 0.21333 39 A13 0.00379 -0.01346 -0.00002 0.24997 40 A14 -0.00035 -0.00859 0.00002 0.25087 41 A15 0.00751 0.00730 -0.00005 0.26495 42 A16 0.00084 -0.01392 -0.00007 0.27772 43 A17 0.02069 -0.00413 0.00000 0.29726 44 A18 -0.02301 0.01649 -0.00001 0.30645 45 A19 -0.00142 -0.00021 -0.00004 0.31322 46 A20 0.00865 -0.00074 0.00001 0.31439 47 A21 -0.00475 0.00133 0.00002 0.31535 48 A22 0.00843 -0.01192 -0.00006 0.32141 49 A23 -0.08249 0.06096 -0.00002 0.32697 50 A24 0.00446 -0.01064 0.00003 0.32783 51 A25 -0.00115 0.00425 0.00003 0.32959 52 A26 -0.00334 0.00659 -0.00002 0.33066 53 A27 -0.00011 0.01906 0.00005 0.34076 54 A28 -0.04879 0.02368 -0.00001 0.34095 55 A29 0.08440 -0.04743 0.00004 0.34640 56 A30 -0.01552 0.01228 0.00019 0.38161 57 A31 0.01773 -0.04988 0.00007 0.42218 58 A32 0.06303 -0.04401 -0.00043 0.42972 59 A33 -0.01969 0.02485 0.00043 0.45797 60 A34 0.02720 -0.02755 0.00017 0.53959 61 A35 -0.00551 0.00194 0.00017 0.57626 62 A36 0.07777 -0.06821 0.00000 0.96214 63 A37 0.10247 -0.09586 0.00010 1.01826 64 A38 -0.00450 -0.01046 0.000001000.00000 65 A39 -0.02848 0.02421 0.000001000.00000 66 A40 -0.00868 0.01788 0.000001000.00000 67 A41 -0.05213 0.04627 0.000001000.00000 68 A42 0.01002 -0.01669 0.000001000.00000 69 A43 0.09734 -0.08299 0.000001000.00000 70 A44 0.06874 -0.06571 0.000001000.00000 71 A45 -0.05990 0.04273 0.000001000.00000 72 A46 -0.00853 0.01465 0.000001000.00000 73 A47 -0.02102 0.02642 0.000001000.00000 74 A48 -0.05707 0.05186 0.000001000.00000 75 A49 0.00439 -0.00970 0.000001000.00000 76 A50 -0.00111 0.00633 0.000001000.00000 77 A51 -0.00333 0.00374 0.000001000.00000 78 D1 0.00108 0.03390 0.000001000.00000 79 D2 0.17139 -0.12644 0.000001000.00000 80 D3 0.06043 -0.03878 0.000001000.00000 81 D4 -0.01287 0.04477 0.000001000.00000 82 D5 0.15743 -0.11557 0.000001000.00000 83 D6 0.04648 -0.02791 0.000001000.00000 84 D7 -0.03012 -0.00017 0.000001000.00000 85 D8 -0.01748 -0.00490 0.000001000.00000 86 D9 -0.01952 -0.00742 0.000001000.00000 87 D10 -0.00689 -0.01214 0.000001000.00000 88 D11 -0.11379 0.11032 0.000001000.00000 89 D12 -0.10721 0.09312 0.000001000.00000 90 D13 -0.10898 0.12230 0.000001000.00000 91 D14 0.05379 -0.04421 0.000001000.00000 92 D15 0.06036 -0.06141 0.000001000.00000 93 D16 0.05859 -0.03223 0.000001000.00000 94 D17 0.00699 0.02219 0.000001000.00000 95 D18 0.01356 0.00500 0.000001000.00000 96 D19 0.01179 0.03418 0.000001000.00000 97 D20 -0.03207 0.01065 0.000001000.00000 98 D21 -0.02876 0.00969 0.000001000.00000 99 D22 -0.01104 -0.00109 0.000001000.00000 100 D23 -0.02737 0.00655 0.000001000.00000 101 D24 -0.02406 0.00558 0.000001000.00000 102 D25 -0.00634 -0.00520 0.000001000.00000 103 D26 -0.01092 0.00584 0.000001000.00000 104 D27 -0.00761 0.00488 0.000001000.00000 105 D28 0.01011 -0.00590 0.000001000.00000 106 D29 -0.06273 -0.00591 0.000001000.00000 107 D30 -0.05225 -0.01651 0.000001000.00000 108 D31 -0.05936 -0.00593 0.000001000.00000 109 D32 -0.06118 0.00902 0.000001000.00000 110 D33 -0.05070 -0.00158 0.000001000.00000 111 D34 -0.05781 0.00901 0.000001000.00000 112 D35 -0.06981 0.02606 0.000001000.00000 113 D36 -0.05933 0.01547 0.000001000.00000 114 D37 -0.06644 0.02605 0.000001000.00000 115 D38 -0.06013 -0.01490 0.000001000.00000 116 D39 -0.04904 -0.03371 0.000001000.00000 117 D40 -0.04204 -0.03402 0.000001000.00000 118 D41 0.01815 0.03929 0.000001000.00000 119 D42 0.19716 -0.11368 0.000001000.00000 120 D43 0.08208 -0.03824 0.000001000.00000 121 D44 0.02548 0.04698 0.000001000.00000 122 D45 0.20449 -0.10599 0.000001000.00000 123 D46 0.08941 -0.03055 0.000001000.00000 124 D47 0.02485 0.04694 0.000001000.00000 125 D48 0.20387 -0.10603 0.000001000.00000 126 D49 0.08878 -0.03059 0.000001000.00000 127 D50 -0.00537 -0.02792 0.000001000.00000 128 D51 -0.00181 -0.04797 0.000001000.00000 129 D52 0.00599 0.02599 0.000001000.00000 130 D53 0.00123 0.06135 0.000001000.00000 131 D54 0.16907 -0.07049 0.000001000.00000 132 D55 0.02628 -0.01403 0.000001000.00000 133 D56 0.18798 -0.16310 0.000001000.00000 134 D57 0.00269 0.01914 0.000001000.00000 135 D58 0.02181 0.01126 0.000001000.00000 136 D59 0.18351 -0.13782 0.000001000.00000 137 D60 -0.00178 0.04443 0.000001000.00000 138 D61 -0.16350 0.12530 0.000001000.00000 139 D62 -0.17947 0.13300 0.000001000.00000 140 D63 0.01908 -0.03493 0.000001000.00000 141 D64 0.00311 -0.02723 0.000001000.00000 142 D65 -0.03697 0.04819 0.000001000.00000 143 D66 -0.05294 0.05589 0.000001000.00000 144 D67 -0.00994 0.00779 0.000001000.00000 145 D68 0.01475 -0.00256 0.000001000.00000 146 D69 0.01208 -0.00839 0.000001000.00000 147 D70 0.01004 0.00933 0.000001000.00000 148 D71 0.03473 -0.00102 0.000001000.00000 149 D72 0.03207 -0.00685 0.000001000.00000 150 D73 0.01318 0.00006 0.000001000.00000 151 D74 0.03787 -0.01029 0.000001000.00000 152 D75 0.03520 -0.01611 0.000001000.00000 153 D76 -0.00311 -0.00425 0.000001000.00000 154 D77 0.10566 -0.10755 0.000001000.00000 155 D78 -0.08118 0.07058 0.000001000.00000 156 D79 0.07908 -0.07796 0.000001000.00000 157 D80 0.18785 -0.18125 0.000001000.00000 158 D81 0.00101 -0.00312 0.000001000.00000 159 D82 -0.11068 0.10945 0.000001000.00000 160 D83 -0.00191 0.00615 0.000001000.00000 161 D84 -0.18875 0.18428 0.000001000.00000 162 D85 -0.15808 0.07152 0.000001000.00000 163 D86 0.05059 -0.12632 0.000001000.00000 164 D87 -0.04022 0.02611 0.000001000.00000 165 D88 -0.03423 -0.01855 0.000001000.00000 166 D89 -0.00439 -0.01386 0.000001000.00000 167 D90 0.00159 -0.05853 0.000001000.00000 168 D91 -0.19209 0.15800 0.000001000.00000 169 D92 -0.18611 0.11334 0.000001000.00000 RFO step: Lambda0=1.624365536D-07 Lambda=-2.49828805D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155107 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08002 -0.00006 0.00000 -0.00016 -0.00016 2.07985 R2 2.63284 -0.00019 0.00000 -0.00077 -0.00077 2.63207 R3 2.64016 0.00010 0.00000 0.00043 0.00043 2.64060 R4 2.08329 -0.00006 0.00000 -0.00020 -0.00020 2.08309 R5 2.81663 0.00010 0.00000 0.00007 0.00007 2.81670 R6 4.08762 -0.00007 0.00000 0.00102 0.00102 4.08864 R7 2.12814 -0.00003 0.00000 -0.00007 -0.00007 2.12808 R8 2.12100 0.00003 0.00000 0.00009 0.00009 2.12110 R9 2.87784 0.00010 0.00000 0.00022 0.00022 2.87806 R10 2.12791 0.00003 0.00000 0.00016 0.00016 2.12807 R11 2.12112 0.00001 0.00000 -0.00008 -0.00008 2.12104 R12 2.81673 0.00001 0.00000 0.00001 0.00001 2.81674 R13 2.66255 0.00007 0.00000 0.00013 0.00013 2.66269 R14 2.66235 0.00010 0.00000 0.00010 0.00010 2.66245 R15 4.20825 0.00006 0.00000 0.00999 0.00999 4.21824 R16 2.08304 0.00009 0.00000 0.00020 0.00020 2.08324 R17 2.81422 0.00001 0.00000 -0.00016 -0.00016 2.81406 R18 2.30649 0.00007 0.00000 0.00005 0.00005 2.30654 R19 2.63182 0.00049 0.00000 0.00093 0.00093 2.63275 R20 4.08365 -0.00002 0.00000 0.00070 0.00070 4.08435 R21 2.07974 0.00008 0.00000 0.00019 0.00019 2.07993 R22 2.06526 0.00003 0.00000 0.00003 0.00003 2.06529 R23 2.66138 0.00026 0.00000 0.00036 0.00036 2.66174 R24 2.06541 0.00003 0.00000 0.00007 0.00007 2.06547 R25 2.81433 0.00003 0.00000 0.00016 0.00016 2.81449 R26 2.30650 0.00006 0.00000 0.00004 0.00004 2.30654 A1 2.10751 -0.00007 0.00000 -0.00032 -0.00032 2.10719 A2 2.09999 0.00002 0.00000 0.00010 0.00010 2.10009 A3 2.06318 0.00005 0.00000 0.00013 0.00013 2.06330 A4 2.09445 -0.00006 0.00000 -0.00032 -0.00032 2.09413 A5 2.09314 0.00003 0.00000 0.00002 0.00002 2.09316 A6 1.68778 0.00005 0.00000 0.00035 0.00035 1.68813 A7 2.02870 0.00003 0.00000 0.00038 0.00037 2.02907 A8 1.71143 -0.00001 0.00000 -0.00024 -0.00024 1.71119 A9 1.65499 -0.00001 0.00000 -0.00030 -0.00031 1.65468 A10 1.87530 -0.00001 0.00000 0.00000 0.00000 1.87530 A11 1.92109 -0.00001 0.00000 0.00029 0.00029 1.92138 A12 1.98200 0.00006 0.00000 0.00011 0.00011 1.98210 A13 1.85800 0.00000 0.00000 -0.00029 -0.00029 1.85771 A14 1.90389 -0.00001 0.00000 -0.00022 -0.00022 1.90366 A15 1.91889 -0.00003 0.00000 0.00008 0.00008 1.91897 A16 1.90406 0.00000 0.00000 -0.00028 -0.00028 1.90378 A17 1.91853 0.00004 0.00000 0.00038 0.00038 1.91891 A18 1.98191 -0.00003 0.00000 0.00005 0.00005 1.98196 A19 1.85770 0.00000 0.00000 -0.00001 -0.00001 1.85769 A20 1.87568 0.00002 0.00000 -0.00021 -0.00021 1.87546 A21 1.92129 -0.00003 0.00000 0.00005 0.00006 1.92134 A22 1.88416 0.00009 0.00000 0.00027 0.00027 1.88442 A23 1.74635 -0.00001 0.00000 -0.00153 -0.00153 1.74482 A24 1.90286 -0.00005 0.00000 -0.00023 -0.00023 1.90263 A25 2.02819 0.00005 0.00000 0.00018 0.00018 2.02837 A26 2.35209 0.00000 0.00000 0.00005 0.00005 2.35214 A27 2.02914 0.00000 0.00000 -0.00011 -0.00011 2.02903 A28 2.09322 -0.00005 0.00000 -0.00032 -0.00032 2.09290 A29 1.65397 0.00004 0.00000 0.00135 0.00135 1.65532 A30 2.09323 0.00006 0.00000 0.00055 0.00055 2.09378 A31 1.71163 0.00000 0.00000 -0.00046 -0.00046 1.71118 A32 1.69033 -0.00006 0.00000 -0.00116 -0.00116 1.68918 A33 2.06336 -0.00007 0.00000 -0.00006 -0.00006 2.06329 A34 2.10012 0.00002 0.00000 -0.00004 -0.00004 2.10009 A35 2.10706 0.00005 0.00000 0.00013 0.00013 2.10719 A36 1.74698 -0.00003 0.00000 -0.00142 -0.00142 1.74556 A37 1.54604 0.00002 0.00000 0.00017 0.00017 1.54621 A38 1.87745 0.00000 0.00000 0.00012 0.00012 1.87757 A39 2.10294 0.00001 0.00000 0.00021 0.00021 2.10315 A40 1.86741 0.00002 0.00000 0.00023 0.00023 1.86764 A41 2.20195 -0.00002 0.00000 0.00006 0.00006 2.20201 A42 1.87778 -0.00001 0.00000 -0.00018 -0.00018 1.87760 A43 1.54827 -0.00003 0.00000 -0.00026 -0.00026 1.54801 A44 1.74533 0.00002 0.00000 0.00072 0.00072 1.74605 A45 2.20131 0.00001 0.00000 0.00039 0.00039 2.20170 A46 1.86747 -0.00002 0.00000 -0.00014 -0.00014 1.86733 A47 2.10292 0.00002 0.00000 -0.00038 -0.00038 2.10254 A48 1.82579 0.00001 0.00000 -0.00184 -0.00184 1.82395 A49 1.90283 -0.00004 0.00000 -0.00013 -0.00013 1.90270 A50 2.02847 0.00002 0.00000 0.00011 0.00011 2.02858 A51 2.35184 0.00002 0.00000 0.00003 0.00003 2.35187 D1 0.01882 -0.00001 0.00000 0.00015 0.00015 0.01897 D2 -2.72372 0.00001 0.00000 -0.00014 -0.00014 -2.72386 D3 1.82256 -0.00001 0.00000 0.00000 0.00000 1.82256 D4 -2.95404 0.00000 0.00000 0.00080 0.00080 -2.95323 D5 0.58661 0.00001 0.00000 0.00051 0.00051 0.58712 D6 -1.15030 0.00000 0.00000 0.00065 0.00065 -1.14964 D7 -2.97208 -0.00001 0.00000 -0.00005 -0.00005 -2.97214 D8 0.00058 0.00000 0.00000 0.00015 0.00015 0.00073 D9 0.00153 -0.00002 0.00000 -0.00074 -0.00074 0.00078 D10 2.97419 -0.00001 0.00000 -0.00054 -0.00054 2.97365 D11 1.54481 -0.00003 0.00000 -0.00010 -0.00010 1.54471 D12 -2.72203 -0.00004 0.00000 -0.00029 -0.00029 -2.72233 D13 -0.56227 -0.00004 0.00000 0.00011 0.00011 -0.56216 D14 -1.21225 0.00001 0.00000 -0.00023 -0.00023 -1.21249 D15 0.80409 -0.00001 0.00000 -0.00042 -0.00042 0.80367 D16 2.96385 -0.00001 0.00000 -0.00002 -0.00002 2.96383 D17 -2.98279 0.00002 0.00000 0.00013 0.00013 -2.98267 D18 -0.96645 0.00001 0.00000 -0.00006 -0.00006 -0.96651 D19 1.19331 0.00001 0.00000 0.00034 0.00034 1.19365 D20 -0.94128 0.00004 0.00000 -0.00185 -0.00185 -0.94313 D21 -3.04855 0.00003 0.00000 -0.00199 -0.00199 -3.05054 D22 1.00614 0.00005 0.00000 -0.00215 -0.00215 1.00399 D23 1.18241 -0.00002 0.00000 -0.00216 -0.00216 1.18025 D24 -0.92486 -0.00002 0.00000 -0.00229 -0.00229 -0.92716 D25 3.12983 -0.00001 0.00000 -0.00245 -0.00245 3.12738 D26 -3.05198 0.00001 0.00000 -0.00188 -0.00188 -3.05385 D27 1.12394 0.00000 0.00000 -0.00201 -0.00201 1.12193 D28 -1.10456 0.00002 0.00000 -0.00217 -0.00217 -1.10673 D29 2.09233 -0.00001 0.00000 -0.00105 -0.00105 2.09128 D30 -2.16001 0.00001 0.00000 -0.00101 -0.00101 -2.16101 D31 0.00088 -0.00002 0.00000 -0.00061 -0.00061 0.00027 D32 0.00142 -0.00002 0.00000 -0.00096 -0.00096 0.00045 D33 2.03227 0.00000 0.00000 -0.00092 -0.00092 2.03135 D34 -2.09003 -0.00003 0.00000 -0.00052 -0.00052 -2.09056 D35 -2.02990 0.00000 0.00000 -0.00053 -0.00053 -2.03043 D36 0.00095 0.00003 0.00000 -0.00049 -0.00049 0.00047 D37 2.16184 0.00000 0.00000 -0.00009 -0.00009 2.16175 D38 1.60628 -0.00003 0.00000 0.00090 0.00090 1.60718 D39 -2.61713 -0.00001 0.00000 0.00076 0.00076 -2.61637 D40 -0.58952 0.00000 0.00000 0.00053 0.00053 -0.58899 D41 -2.96657 0.00000 0.00000 0.00067 0.00067 -2.96590 D42 0.56172 -0.00003 0.00000 0.00023 0.00023 0.56195 D43 -1.19625 0.00002 0.00000 0.00083 0.00084 -1.19542 D44 1.20911 0.00001 0.00000 0.00115 0.00115 1.21026 D45 -1.54578 -0.00002 0.00000 0.00071 0.00071 -1.54507 D46 2.97943 0.00003 0.00000 0.00131 0.00131 2.98074 D47 -0.80719 0.00001 0.00000 0.00125 0.00125 -0.80594 D48 2.72110 -0.00002 0.00000 0.00081 0.00081 2.72191 D49 0.96313 0.00003 0.00000 0.00141 0.00141 0.96454 D50 0.00870 0.00002 0.00000 -0.00007 -0.00007 0.00863 D51 -3.12432 0.00000 0.00000 -0.00038 -0.00038 -3.12471 D52 -0.00930 -0.00001 0.00000 0.00045 0.00045 -0.00885 D53 3.12345 0.00001 0.00000 0.00127 0.00127 3.12471 D54 -0.35014 0.00001 0.00000 -0.00167 -0.00167 -0.35181 D55 1.95051 -0.00001 0.00000 -0.00072 -0.00072 1.94979 D56 -2.68616 -0.00001 0.00000 -0.00133 -0.00133 -2.68749 D57 -0.00472 -0.00001 0.00000 -0.00036 -0.00036 -0.00507 D58 -1.20192 0.00001 0.00000 -0.00032 -0.00032 -1.20224 D59 0.44459 0.00001 0.00000 -0.00093 -0.00093 0.44367 D60 3.12604 0.00001 0.00000 0.00005 0.00005 3.12608 D61 -0.58853 0.00001 0.00000 0.00041 0.00041 -0.58812 D62 2.72269 0.00001 0.00000 0.00022 0.00022 2.72291 D63 2.95399 -0.00001 0.00000 0.00011 0.00011 2.95410 D64 -0.01797 -0.00001 0.00000 -0.00008 -0.00008 -0.01806 D65 1.14875 0.00001 0.00000 0.00122 0.00122 1.14997 D66 -1.82322 0.00001 0.00000 0.00103 0.00103 -1.82218 D67 1.10955 -0.00002 0.00000 -0.00273 -0.00273 1.10682 D68 -1.11918 -0.00002 0.00000 -0.00302 -0.00302 -1.12220 D69 3.05645 -0.00004 0.00000 -0.00264 -0.00264 3.05381 D70 -3.12455 -0.00002 0.00000 -0.00265 -0.00265 -3.12720 D71 0.92990 -0.00001 0.00000 -0.00294 -0.00294 0.92697 D72 -1.17765 -0.00003 0.00000 -0.00256 -0.00256 -1.18020 D73 -1.00147 0.00003 0.00000 -0.00247 -0.00246 -1.00393 D74 3.05299 0.00003 0.00000 -0.00275 -0.00275 3.05024 D75 0.94544 0.00002 0.00000 -0.00237 -0.00237 0.94306 D76 -0.00267 0.00004 0.00000 0.00275 0.00275 0.00008 D77 1.77165 0.00000 0.00000 0.00245 0.00245 1.77410 D78 -1.86496 0.00003 0.00000 0.00207 0.00206 -1.86290 D79 1.86133 0.00002 0.00000 0.00129 0.00129 1.86262 D80 -2.64754 -0.00002 0.00000 0.00100 0.00099 -2.64654 D81 -0.00097 0.00001 0.00000 0.00061 0.00061 -0.00036 D82 -1.77408 0.00003 0.00000 0.00239 0.00239 -1.77169 D83 0.00024 -0.00001 0.00000 0.00209 0.00209 0.00234 D84 2.64681 0.00001 0.00000 0.00171 0.00171 2.64852 D85 -1.26004 0.00003 0.00000 0.00101 0.00101 -1.25903 D86 2.43684 0.00001 0.00000 0.00135 0.00134 2.43818 D87 -1.94858 0.00001 0.00000 -0.00073 -0.00072 -1.94931 D88 1.20418 -0.00002 0.00000 -0.00176 -0.00176 1.20242 D89 0.00635 0.00000 0.00000 -0.00067 -0.00067 0.00568 D90 -3.12407 -0.00003 0.00000 -0.00171 -0.00171 -3.12578 D91 2.68646 0.00003 0.00000 -0.00078 -0.00077 2.68568 D92 -0.44396 -0.00001 0.00000 -0.00181 -0.00181 -0.44577 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007268 0.001800 NO RMS Displacement 0.001551 0.001200 NO Predicted change in Energy=-1.168280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211454 -0.640238 0.329174 2 1 0 -2.148730 -1.192018 0.497683 3 6 0 -0.066375 -1.299911 -0.110835 4 1 0 -0.097500 -2.383401 -0.311319 5 6 0 1.278434 -0.718315 0.162875 6 1 0 1.616011 -1.105248 1.165120 7 1 0 2.021535 -1.094500 -0.589552 8 6 0 1.289691 0.804443 0.187810 9 1 0 1.633154 1.153444 1.201909 10 8 0 -2.327725 0.119011 -2.697394 11 1 0 2.038101 1.193973 -0.552420 12 1 0 -0.061947 2.504498 -0.228973 13 6 0 -1.531462 -1.029703 -2.519084 14 6 0 -0.046485 1.414311 -0.066054 15 6 0 -1.201198 0.756868 0.352746 16 1 0 -2.130222 1.316351 0.540693 17 6 0 -0.148449 -0.610358 -2.159982 18 1 0 0.703196 -1.257772 -2.383589 19 6 0 -0.138164 0.797928 -2.135615 20 1 0 0.722665 1.440011 -2.338977 21 6 0 -1.515034 1.249228 -2.480230 22 8 0 -2.054639 2.335663 -2.615395 23 8 0 -2.086916 -2.102854 -2.691147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100610 0.000000 3 C 1.392832 2.172127 0.000000 4 H 2.165581 2.506277 1.102321 0.000000 5 C 2.496656 3.475908 1.490531 2.211462 0.000000 6 H 2.984895 3.824432 2.120467 2.598012 1.126130 7 H 3.391552 4.310765 2.151914 2.495794 1.122436 8 C 2.891853 3.988059 2.521193 3.512233 1.523004 9 H 3.474300 4.505527 3.260468 4.218328 2.170000 10 O 3.314005 3.458229 3.717166 4.114526 4.678315 11 H 3.834207 4.932060 3.292913 4.173311 2.178437 12 H 3.394445 4.306613 3.806245 4.888722 3.512362 13 C 2.892518 3.083544 2.831811 2.960232 3.896842 14 C 2.394688 3.395612 2.714665 3.805966 2.521094 15 C 1.397343 2.171861 2.394383 3.394175 2.891503 16 H 2.171893 2.508806 3.395406 4.306512 3.987674 17 C 2.706800 3.376779 2.163613 2.561998 2.728244 18 H 3.377323 4.054569 2.399880 2.490474 2.665782 19 C 3.048845 3.864779 2.916473 3.667501 3.096579 20 H 3.897086 4.818622 3.618615 4.404832 3.350599 21 C 3.399263 3.902462 3.769715 4.462014 4.319802 22 O 4.270531 4.705809 4.841840 5.604349 5.306123 23 O 3.468143 3.316938 3.374213 3.114493 4.624713 6 7 8 9 10 6 H 0.000000 7 H 1.800955 0.000000 8 C 2.169917 2.178502 0.000000 9 H 2.259056 2.900590 1.126129 0.000000 10 O 5.654280 4.983138 4.677598 5.653599 0.000000 11 H 2.900779 2.288834 1.122404 1.800916 4.981655 12 H 4.217737 4.174170 2.211520 2.597333 4.113076 13 C 4.846199 4.043647 4.318596 5.350394 1.409032 14 C 3.260040 3.293158 1.490555 2.120606 3.715617 15 C 3.473341 3.834253 2.496797 2.985281 3.313499 16 H 4.504255 4.932215 3.475972 3.824493 3.458011 17 C 3.796648 2.722035 3.095487 4.193736 2.360092 18 H 3.667401 2.232318 3.347955 4.419794 3.343723 19 C 4.194527 3.261272 2.727108 3.795133 2.360233 20 H 4.422116 3.342349 2.666481 3.667286 3.343409 21 C 5.351222 4.644894 3.896505 4.845453 1.408907 22 O 6.293317 5.699584 4.624623 5.437764 2.234916 23 O 5.438537 4.723648 5.304927 6.292717 2.234884 11 12 13 14 15 11 H 0.000000 12 H 2.496456 0.000000 13 C 4.642658 4.460342 0.000000 14 C 2.151883 1.102401 3.767721 0.000000 15 C 3.391673 2.165756 3.398281 1.393193 0.000000 16 H 4.311008 2.506360 3.901886 2.172486 1.100650 17 C 3.258967 3.665870 1.489137 2.914484 3.048178 18 H 3.338593 4.402554 2.250349 3.615663 3.895256 19 C 2.720200 2.559975 2.329927 2.161346 2.706228 20 H 2.232195 2.490153 3.348583 2.399673 3.378358 21 C 4.042804 2.958938 2.279321 2.830571 2.892518 22 O 4.723330 3.113572 3.407152 3.373531 3.468546 23 O 5.697279 5.602721 1.220569 4.839930 4.269402 16 17 18 19 20 16 H 0.000000 17 C 3.864360 0.000000 18 H 4.817239 1.092906 0.000000 19 C 3.376341 1.408534 2.235012 0.000000 20 H 4.055459 2.234925 2.698222 1.093002 0.000000 21 C 3.083656 2.329844 3.348870 1.489363 2.250254 22 O 3.317468 3.538362 4.535655 2.503537 2.931214 23 O 4.705064 2.503465 2.931464 3.538472 4.535379 21 22 23 21 C 0.000000 22 O 1.220568 0.000000 23 O 3.407050 4.439281 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846925 0.698945 1.436028 2 1 0 -0.350193 1.255127 2.245510 3 6 0 -1.304958 1.357054 0.297134 4 1 0 -1.155497 2.444066 0.191409 5 6 0 -2.402408 0.760173 -0.515898 6 1 0 -3.377404 1.127002 -0.088125 7 1 0 -2.353701 1.143439 -1.569746 8 6 0 -2.400798 -0.762830 -0.516280 9 1 0 -3.375171 -1.132053 -0.089153 10 8 0 2.155170 0.001100 0.218216 11 1 0 -2.350792 -1.145393 -1.570290 12 1 0 -1.151642 -2.444654 0.192167 13 6 0 1.466284 1.140211 -0.243556 14 6 0 -1.302219 -1.357610 0.296810 15 6 0 -0.845912 -0.698397 1.436200 16 1 0 -0.348947 -1.253678 2.246211 17 6 0 0.277061 0.703771 -1.026369 18 1 0 -0.143033 1.348197 -1.802694 19 6 0 0.277669 -0.704763 -1.025749 20 1 0 -0.140183 -1.350023 -1.802725 21 6 0 1.467841 -1.139109 -0.242782 22 8 0 1.950854 -2.218734 0.058706 23 8 0 1.948071 2.220546 0.057353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577051 0.8580466 0.6509123 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6127915155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000450 -0.000074 0.000159 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515044783038E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093680 0.000187699 0.000044832 2 1 -0.000019838 -0.000001218 0.000008430 3 6 0.000158124 -0.000003506 -0.000109232 4 1 -0.000003245 -0.000021577 -0.000008375 5 6 -0.000000543 0.000009654 0.000021475 6 1 0.000007865 -0.000003934 -0.000003595 7 1 -0.000012870 0.000008373 -0.000000017 8 6 -0.000013601 -0.000030862 0.000016519 9 1 -0.000002475 -0.000007707 -0.000006636 10 8 -0.000033238 -0.000010149 0.000016002 11 1 0.000006366 0.000002943 -0.000010472 12 1 0.000000146 -0.000020278 -0.000001360 13 6 -0.000002522 0.000055257 -0.000022600 14 6 -0.000090415 -0.000042880 0.000055105 15 6 0.000067026 -0.000017137 -0.000026308 16 1 0.000018426 -0.000007164 -0.000018770 17 6 0.000024438 0.000013094 0.000033363 18 1 0.000013107 0.000017382 0.000014430 19 6 -0.000044813 -0.000051073 -0.000097874 20 1 0.000003674 -0.000033508 0.000070271 21 6 0.000026609 -0.000033873 0.000026577 22 8 -0.000005640 -0.000022102 -0.000005936 23 8 -0.000002901 0.000012564 0.000004171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187699 RMS 0.000044622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141993 RMS 0.000021598 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 16 24 25 26 29 31 33 34 35 36 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05649 0.00092 0.00194 0.00815 0.01185 Eigenvalues --- 0.01370 0.01566 0.01815 0.02204 0.02333 Eigenvalues --- 0.02791 0.03117 0.03422 0.03573 0.03771 Eigenvalues --- 0.03900 0.04514 0.04890 0.05022 0.05503 Eigenvalues --- 0.06258 0.06578 0.07151 0.07480 0.07625 Eigenvalues --- 0.08089 0.08743 0.09382 0.09492 0.10369 Eigenvalues --- 0.10706 0.11511 0.13097 0.14645 0.15747 Eigenvalues --- 0.15925 0.18997 0.21356 0.24997 0.25094 Eigenvalues --- 0.26534 0.27782 0.29732 0.30646 0.31324 Eigenvalues --- 0.31439 0.31537 0.32160 0.32698 0.32786 Eigenvalues --- 0.32962 0.33072 0.34078 0.34096 0.34677 Eigenvalues --- 0.38262 0.42230 0.43386 0.45961 0.54173 Eigenvalues --- 0.57642 0.96214 1.018611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D84 D80 D56 1 0.51069 0.48897 0.18406 -0.18194 -0.16252 D91 D59 D62 D86 D61 1 0.15810 -0.13695 0.13217 -0.12793 0.12561 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00240 -0.00205 0.00000 -0.05649 2 R2 0.05446 -0.09863 0.00000 0.00092 3 R3 -0.03395 0.07663 0.00001 0.00194 4 R4 0.00646 -0.00604 0.00000 0.00815 5 R5 0.02310 -0.01768 0.00000 0.01185 6 R6 -0.26112 0.51069 0.00000 0.01370 7 R7 -0.00258 0.00975 -0.00001 0.01566 8 R8 -0.00143 0.00441 -0.00001 0.01815 9 R9 0.00800 0.01799 0.00001 0.02204 10 R10 -0.00189 0.00455 0.00001 0.02333 11 R11 -0.00048 0.00717 0.00001 0.02791 12 R12 0.01627 -0.00315 0.00002 0.03117 13 R13 0.00015 -0.00522 0.00001 0.03422 14 R14 0.00018 -0.00615 0.00001 0.03573 15 R15 0.33258 0.05194 -0.00002 0.03771 16 R16 0.00645 -0.00539 0.00001 0.03900 17 R17 0.00461 -0.01163 -0.00001 0.04514 18 R18 0.00072 -0.00797 0.00000 0.04890 19 R19 0.05263 -0.12137 0.00002 0.05022 20 R20 -0.23393 0.48897 -0.00002 0.05503 21 R21 -0.00240 -0.00325 0.00002 0.06258 22 R22 0.01128 -0.00930 0.00000 0.06578 23 R23 0.05706 -0.10958 0.00000 0.07151 24 R24 0.00326 -0.00503 0.00002 0.07480 25 R25 0.00457 -0.00935 0.00001 0.07625 26 R26 0.00073 -0.00775 0.00002 0.08089 27 A1 -0.00668 0.00544 -0.00004 0.08743 28 A2 0.02641 -0.03054 0.00004 0.09382 29 A3 -0.01800 0.02415 -0.00004 0.09492 30 A4 -0.01631 0.01615 0.00001 0.10369 31 A5 -0.04522 0.02289 -0.00001 0.10706 32 A6 0.07861 -0.05208 0.00000 0.11511 33 A7 0.00166 0.01567 -0.00001 0.13097 34 A8 0.01255 -0.03825 0.00002 0.14645 35 A9 0.06244 -0.05081 0.00000 0.15747 36 A10 0.00588 -0.01334 0.00000 0.15925 37 A11 -0.00229 0.01252 -0.00004 0.18997 38 A12 -0.01356 0.01331 0.00002 0.21356 39 A13 0.00382 -0.01342 -0.00001 0.24997 40 A14 -0.00032 -0.00874 -0.00002 0.25094 41 A15 0.00752 0.00712 0.00003 0.26534 42 A16 0.00085 -0.01453 0.00002 0.27782 43 A17 0.02066 -0.00344 -0.00002 0.29732 44 A18 -0.02304 0.01629 0.00002 0.30646 45 A19 -0.00145 -0.00039 0.00001 0.31324 46 A20 0.00869 -0.00052 -0.00001 0.31439 47 A21 -0.00473 0.00140 -0.00001 0.31537 48 A22 0.00843 -0.01185 0.00002 0.32160 49 A23 -0.08226 0.06086 0.00001 0.32698 50 A24 0.00443 -0.01079 0.00000 0.32786 51 A25 -0.00114 0.00430 -0.00001 0.32962 52 A26 -0.00333 0.00669 0.00001 0.33072 53 A27 -0.00012 0.01941 -0.00001 0.34078 54 A28 -0.04878 0.02403 0.00000 0.34096 55 A29 0.08434 -0.04855 -0.00002 0.34677 56 A30 -0.01553 0.01210 -0.00002 0.38262 57 A31 0.01787 -0.05048 -0.00004 0.42230 58 A32 0.06309 -0.04377 0.00022 0.43386 59 A33 -0.01970 0.02477 -0.00009 0.45961 60 A34 0.02724 -0.02752 -0.00008 0.54173 61 A35 -0.00552 0.00216 -0.00002 0.57642 62 A36 0.07782 -0.06799 0.00000 0.96214 63 A37 0.10252 -0.09525 -0.00003 1.01861 64 A38 -0.00444 -0.01044 0.000001000.00000 65 A39 -0.02834 0.02411 0.000001000.00000 66 A40 -0.00865 0.01779 0.000001000.00000 67 A41 -0.05218 0.04584 0.000001000.00000 68 A42 0.01002 -0.01683 0.000001000.00000 69 A43 0.09744 -0.08250 0.000001000.00000 70 A44 0.06874 -0.06722 0.000001000.00000 71 A45 -0.05997 0.04246 0.000001000.00000 72 A46 -0.00855 0.01489 0.000001000.00000 73 A47 -0.02103 0.02701 0.000001000.00000 74 A48 -0.05693 0.05273 0.000001000.00000 75 A49 0.00439 -0.00977 0.000001000.00000 76 A50 -0.00111 0.00641 0.000001000.00000 77 A51 -0.00333 0.00368 0.000001000.00000 78 D1 0.00110 0.03567 0.000001000.00000 79 D2 0.17152 -0.12389 0.000001000.00000 80 D3 0.06055 -0.03776 0.000001000.00000 81 D4 -0.01300 0.04495 0.000001000.00000 82 D5 0.15743 -0.11461 0.000001000.00000 83 D6 0.04646 -0.02848 0.000001000.00000 84 D7 -0.03014 -0.00202 0.000001000.00000 85 D8 -0.01744 -0.00559 0.000001000.00000 86 D9 -0.01941 -0.00767 0.000001000.00000 87 D10 -0.00671 -0.01124 0.000001000.00000 88 D11 -0.11388 0.10905 0.000001000.00000 89 D12 -0.10728 0.09227 0.000001000.00000 90 D13 -0.10909 0.12099 0.000001000.00000 91 D14 0.05388 -0.04479 0.000001000.00000 92 D15 0.06048 -0.06157 0.000001000.00000 93 D16 0.05868 -0.03284 0.000001000.00000 94 D17 0.00690 0.02198 0.000001000.00000 95 D18 0.01350 0.00520 0.000001000.00000 96 D19 0.01169 0.03392 0.000001000.00000 97 D20 -0.03196 0.01120 0.000001000.00000 98 D21 -0.02860 0.01002 0.000001000.00000 99 D22 -0.01089 -0.00051 0.000001000.00000 100 D23 -0.02724 0.00685 0.000001000.00000 101 D24 -0.02388 0.00567 0.000001000.00000 102 D25 -0.00617 -0.00486 0.000001000.00000 103 D26 -0.01077 0.00616 0.000001000.00000 104 D27 -0.00742 0.00498 0.000001000.00000 105 D28 0.01030 -0.00554 0.000001000.00000 106 D29 -0.06255 -0.00476 0.000001000.00000 107 D30 -0.05211 -0.01555 0.000001000.00000 108 D31 -0.05924 -0.00448 0.000001000.00000 109 D32 -0.06100 0.00968 0.000001000.00000 110 D33 -0.05056 -0.00111 0.000001000.00000 111 D34 -0.05769 0.00996 0.000001000.00000 112 D35 -0.06966 0.02686 0.000001000.00000 113 D36 -0.05922 0.01607 0.000001000.00000 114 D37 -0.06636 0.02714 0.000001000.00000 115 D38 -0.05998 -0.01574 0.000001000.00000 116 D39 -0.04889 -0.03503 0.000001000.00000 117 D40 -0.04184 -0.03515 0.000001000.00000 118 D41 0.01797 0.03990 0.000001000.00000 119 D42 0.19708 -0.11454 0.000001000.00000 120 D43 0.08204 -0.03881 0.000001000.00000 121 D44 0.02526 0.04835 0.000001000.00000 122 D45 0.20438 -0.10609 0.000001000.00000 123 D46 0.08933 -0.03036 0.000001000.00000 124 D47 0.02462 0.04837 0.000001000.00000 125 D48 0.20374 -0.10607 0.000001000.00000 126 D49 0.08869 -0.03034 0.000001000.00000 127 D50 -0.00537 -0.02810 0.000001000.00000 128 D51 -0.00178 -0.04838 0.000001000.00000 129 D52 0.00598 0.02653 0.000001000.00000 130 D53 0.00117 0.06078 0.000001000.00000 131 D54 0.16911 -0.06916 0.000001000.00000 132 D55 0.02636 -0.01424 0.000001000.00000 133 D56 0.18822 -0.16252 0.000001000.00000 134 D57 0.00270 0.01886 0.000001000.00000 135 D58 0.02186 0.01133 0.000001000.00000 136 D59 0.18372 -0.13695 0.000001000.00000 137 D60 -0.00180 0.04443 0.000001000.00000 138 D61 -0.16355 0.12561 0.000001000.00000 139 D62 -0.17960 0.13217 0.000001000.00000 140 D63 0.01922 -0.03633 0.000001000.00000 141 D64 0.00317 -0.02977 0.000001000.00000 142 D65 -0.03707 0.04742 0.000001000.00000 143 D66 -0.05312 0.05398 0.000001000.00000 144 D67 -0.00979 0.00882 0.000001000.00000 145 D68 0.01497 -0.00144 0.000001000.00000 146 D69 0.01223 -0.00778 0.000001000.00000 147 D70 0.01023 0.01032 0.000001000.00000 148 D71 0.03499 0.00006 0.000001000.00000 149 D72 0.03225 -0.00628 0.000001000.00000 150 D73 0.01332 0.00092 0.000001000.00000 151 D74 0.03808 -0.00934 0.000001000.00000 152 D75 0.03534 -0.01568 0.000001000.00000 153 D76 -0.00323 -0.00552 0.000001000.00000 154 D77 0.10568 -0.10844 0.000001000.00000 155 D78 -0.08130 0.07098 0.000001000.00000 156 D79 0.07905 -0.07902 0.000001000.00000 157 D80 0.18796 -0.18194 0.000001000.00000 158 D81 0.00098 -0.00252 0.000001000.00000 159 D82 -0.11089 0.10757 0.000001000.00000 160 D83 -0.00198 0.00464 0.000001000.00000 161 D84 -0.18896 0.18406 0.000001000.00000 162 D85 -0.15806 0.07118 0.000001000.00000 163 D86 0.05072 -0.12793 0.000001000.00000 164 D87 -0.04019 0.02607 0.000001000.00000 165 D88 -0.03414 -0.01718 0.000001000.00000 166 D89 -0.00436 -0.01460 0.000001000.00000 167 D90 0.00168 -0.05785 0.000001000.00000 168 D91 -0.19213 0.15810 0.000001000.00000 169 D92 -0.18608 0.11484 0.000001000.00000 RFO step: Lambda0=1.450013339D-10 Lambda=-3.32576796D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067428 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07985 0.00002 0.00000 0.00006 0.00006 2.07991 R2 2.63207 0.00014 0.00000 0.00041 0.00041 2.63249 R3 2.64060 -0.00010 0.00000 -0.00025 -0.00025 2.64034 R4 2.08309 0.00002 0.00000 0.00007 0.00007 2.08316 R5 2.81670 -0.00003 0.00000 -0.00012 -0.00012 2.81658 R6 4.08864 -0.00004 0.00000 -0.00041 -0.00041 4.08822 R7 2.12808 0.00000 0.00000 0.00001 0.00001 2.12809 R8 2.12110 -0.00001 0.00000 -0.00004 -0.00004 2.12106 R9 2.87806 -0.00004 0.00000 -0.00009 -0.00009 2.87797 R10 2.12807 -0.00001 0.00000 -0.00001 -0.00001 2.12806 R11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12103 R12 2.81674 0.00001 0.00000 0.00004 0.00004 2.81678 R13 2.66269 -0.00003 0.00000 -0.00006 -0.00006 2.66262 R14 2.66245 -0.00002 0.00000 -0.00006 -0.00006 2.66239 R15 4.21824 -0.00001 0.00000 0.00243 0.00243 4.22066 R16 2.08324 -0.00002 0.00000 -0.00006 -0.00006 2.08318 R17 2.81406 0.00001 0.00000 0.00005 0.00005 2.81411 R18 2.30654 -0.00001 0.00000 -0.00001 -0.00001 2.30653 R19 2.63275 -0.00011 0.00000 -0.00033 -0.00033 2.63243 R20 4.08435 0.00001 0.00000 0.00011 0.00011 4.08447 R21 2.07993 -0.00002 0.00000 -0.00007 -0.00007 2.07985 R22 2.06529 0.00000 0.00000 -0.00001 -0.00001 2.06528 R23 2.66174 -0.00008 0.00000 -0.00023 -0.00023 2.66151 R24 2.06547 -0.00002 0.00000 -0.00006 -0.00006 2.06541 R25 2.81449 -0.00001 0.00000 0.00001 0.00001 2.81450 R26 2.30654 -0.00002 0.00000 -0.00002 -0.00002 2.30652 A1 2.10719 0.00002 0.00000 0.00005 0.00005 2.10724 A2 2.10009 0.00000 0.00000 -0.00007 -0.00007 2.10002 A3 2.06330 -0.00001 0.00000 0.00003 0.00003 2.06333 A4 2.09413 0.00002 0.00000 -0.00001 -0.00001 2.09412 A5 2.09316 -0.00001 0.00000 -0.00009 -0.00009 2.09307 A6 1.68813 -0.00002 0.00000 0.00005 0.00005 1.68818 A7 2.02907 0.00000 0.00000 0.00002 0.00002 2.02909 A8 1.71119 -0.00001 0.00000 0.00000 0.00000 1.71119 A9 1.65468 0.00003 0.00000 0.00016 0.00016 1.65484 A10 1.87530 0.00002 0.00000 0.00006 0.00006 1.87536 A11 1.92138 0.00000 0.00000 -0.00004 -0.00004 1.92134 A12 1.98210 -0.00002 0.00000 -0.00015 -0.00015 1.98195 A13 1.85771 0.00000 0.00000 0.00000 0.00000 1.85770 A14 1.90366 0.00000 0.00000 0.00011 0.00011 1.90377 A15 1.91897 0.00001 0.00000 0.00003 0.00003 1.91900 A16 1.90378 0.00000 0.00000 -0.00003 -0.00003 1.90374 A17 1.91891 -0.00002 0.00000 0.00000 0.00000 1.91891 A18 1.98196 0.00001 0.00000 0.00009 0.00009 1.98204 A19 1.85769 0.00000 0.00000 -0.00002 -0.00002 1.85767 A20 1.87546 -0.00001 0.00000 -0.00005 -0.00005 1.87541 A21 1.92134 0.00001 0.00000 0.00001 0.00001 1.92135 A22 1.88442 -0.00004 0.00000 -0.00018 -0.00018 1.88424 A23 1.74482 -0.00001 0.00000 -0.00042 -0.00042 1.74441 A24 1.90263 0.00003 0.00000 0.00013 0.00013 1.90276 A25 2.02837 -0.00002 0.00000 -0.00011 -0.00011 2.02826 A26 2.35214 -0.00001 0.00000 -0.00002 -0.00002 2.35212 A27 2.02903 0.00000 0.00000 -0.00005 -0.00005 2.02898 A28 2.09290 0.00002 0.00000 0.00006 0.00006 2.09297 A29 1.65532 0.00000 0.00000 0.00038 0.00038 1.65569 A30 2.09378 -0.00002 0.00000 -0.00001 -0.00001 2.09377 A31 1.71118 0.00000 0.00000 0.00000 0.00000 1.71118 A32 1.68918 0.00000 0.00000 -0.00037 -0.00037 1.68880 A33 2.06329 0.00002 0.00000 -0.00005 -0.00005 2.06324 A34 2.10009 0.00000 0.00000 0.00004 0.00004 2.10013 A35 2.10719 -0.00001 0.00000 -0.00003 -0.00003 2.10716 A36 1.74556 0.00001 0.00000 -0.00040 -0.00040 1.74515 A37 1.54621 -0.00001 0.00000 0.00015 0.00015 1.54637 A38 1.87757 -0.00001 0.00000 0.00003 0.00003 1.87760 A39 2.10315 0.00001 0.00000 0.00024 0.00024 2.10338 A40 1.86764 -0.00001 0.00000 -0.00005 -0.00005 1.86759 A41 2.20201 0.00000 0.00000 -0.00008 -0.00008 2.20193 A42 1.87760 0.00001 0.00000 -0.00002 -0.00002 1.87758 A43 1.54801 -0.00001 0.00000 -0.00028 -0.00028 1.54774 A44 1.74605 -0.00001 0.00000 0.00023 0.00023 1.74628 A45 2.20170 -0.00001 0.00000 -0.00005 -0.00005 2.20166 A46 1.86733 0.00000 0.00000 -0.00001 -0.00001 1.86732 A47 2.10254 0.00002 0.00000 0.00011 0.00011 2.10265 A48 1.82395 0.00002 0.00000 -0.00042 -0.00042 1.82353 A49 1.90270 0.00003 0.00000 0.00012 0.00012 1.90281 A50 2.02858 -0.00003 0.00000 -0.00013 -0.00013 2.02845 A51 2.35187 0.00001 0.00000 0.00002 0.00002 2.35189 D1 0.01897 0.00000 0.00000 -0.00004 -0.00004 0.01893 D2 -2.72386 0.00001 0.00000 0.00018 0.00018 -2.72367 D3 1.82256 -0.00002 0.00000 -0.00001 -0.00001 1.82255 D4 -2.95323 0.00001 0.00000 -0.00005 -0.00005 -2.95329 D5 0.58712 0.00001 0.00000 0.00017 0.00017 0.58729 D6 -1.14964 -0.00001 0.00000 -0.00003 -0.00003 -1.14967 D7 -2.97214 0.00000 0.00000 0.00000 0.00000 -2.97214 D8 0.00073 -0.00001 0.00000 -0.00026 -0.00026 0.00047 D9 0.00078 -0.00001 0.00000 0.00003 0.00003 0.00081 D10 2.97365 -0.00001 0.00000 -0.00023 -0.00023 2.97342 D11 1.54471 0.00001 0.00000 -0.00015 -0.00015 1.54455 D12 -2.72233 0.00001 0.00000 -0.00015 -0.00015 -2.72247 D13 -0.56216 0.00000 0.00000 -0.00024 -0.00024 -0.56240 D14 -1.21249 0.00001 0.00000 0.00007 0.00007 -1.21242 D15 0.80367 0.00001 0.00000 0.00007 0.00007 0.80374 D16 2.96383 0.00000 0.00000 -0.00002 -0.00002 2.96382 D17 -2.98267 0.00000 0.00000 -0.00002 -0.00002 -2.98268 D18 -0.96651 0.00001 0.00000 -0.00001 -0.00001 -0.96652 D19 1.19365 0.00000 0.00000 -0.00010 -0.00010 1.19355 D20 -0.94313 -0.00001 0.00000 -0.00081 -0.00081 -0.94394 D21 -3.05054 -0.00002 0.00000 -0.00105 -0.00105 -3.05159 D22 1.00399 -0.00002 0.00000 -0.00102 -0.00102 1.00297 D23 1.18025 0.00000 0.00000 -0.00081 -0.00081 1.17944 D24 -0.92716 -0.00001 0.00000 -0.00105 -0.00105 -0.92821 D25 3.12738 -0.00001 0.00000 -0.00103 -0.00103 3.12635 D26 -3.05385 0.00001 0.00000 -0.00076 -0.00076 -3.05461 D27 1.12193 -0.00001 0.00000 -0.00100 -0.00100 1.12093 D28 -1.10673 -0.00001 0.00000 -0.00097 -0.00097 -1.10770 D29 2.09128 0.00001 0.00000 0.00023 0.00023 2.09151 D30 -2.16101 0.00001 0.00000 0.00019 0.00019 -2.16083 D31 0.00027 0.00001 0.00000 0.00027 0.00027 0.00053 D32 0.00045 0.00000 0.00000 0.00018 0.00018 0.00063 D33 2.03135 0.00000 0.00000 0.00013 0.00013 2.03148 D34 -2.09056 0.00000 0.00000 0.00021 0.00021 -2.09035 D35 -2.03043 0.00000 0.00000 0.00010 0.00010 -2.03033 D36 0.00047 0.00000 0.00000 0.00005 0.00005 0.00052 D37 2.16175 0.00000 0.00000 0.00013 0.00013 2.16188 D38 1.60718 0.00000 0.00000 0.00051 0.00051 1.60770 D39 -2.61637 0.00000 0.00000 0.00046 0.00046 -2.61591 D40 -0.58899 0.00000 0.00000 0.00039 0.00039 -0.58859 D41 -2.96590 0.00001 0.00000 -0.00003 -0.00003 -2.96593 D42 0.56195 0.00001 0.00000 -0.00003 -0.00003 0.56192 D43 -1.19542 0.00001 0.00000 0.00016 0.00016 -1.19525 D44 1.21026 0.00000 0.00000 0.00000 0.00000 1.21025 D45 -1.54507 0.00001 0.00000 -0.00001 -0.00001 -1.54508 D46 2.98074 0.00001 0.00000 0.00019 0.00019 2.98093 D47 -0.80594 0.00000 0.00000 0.00005 0.00005 -0.80590 D48 2.72191 0.00000 0.00000 0.00004 0.00004 2.72195 D49 0.96454 0.00000 0.00000 0.00024 0.00024 0.96478 D50 0.00863 0.00001 0.00000 0.00028 0.00028 0.00891 D51 -3.12471 0.00000 0.00000 0.00014 0.00014 -3.12457 D52 -0.00885 -0.00001 0.00000 -0.00003 -0.00003 -0.00888 D53 3.12471 0.00000 0.00000 -0.00016 -0.00016 3.12455 D54 -0.35181 0.00000 0.00000 -0.00090 -0.00090 -0.35271 D55 1.94979 -0.00001 0.00000 -0.00058 -0.00058 1.94921 D56 -2.68749 -0.00001 0.00000 -0.00059 -0.00059 -2.68808 D57 -0.00507 -0.00001 0.00000 -0.00043 -0.00043 -0.00550 D58 -1.20224 0.00000 0.00000 -0.00040 -0.00040 -1.20264 D59 0.44367 0.00000 0.00000 -0.00041 -0.00041 0.44325 D60 3.12608 0.00001 0.00000 -0.00025 -0.00025 3.12583 D61 -0.58812 0.00000 0.00000 -0.00006 -0.00006 -0.58818 D62 2.72291 0.00000 0.00000 0.00020 0.00020 2.72311 D63 2.95410 0.00000 0.00000 -0.00006 -0.00006 2.95404 D64 -0.01806 0.00000 0.00000 0.00019 0.00019 -0.01786 D65 1.14997 0.00000 0.00000 0.00017 0.00017 1.15014 D66 -1.82218 0.00000 0.00000 0.00043 0.00042 -1.82176 D67 1.10682 -0.00001 0.00000 -0.00112 -0.00112 1.10570 D68 -1.12220 0.00001 0.00000 -0.00096 -0.00096 -1.12316 D69 3.05381 0.00000 0.00000 -0.00104 -0.00104 3.05277 D70 -3.12720 -0.00001 0.00000 -0.00109 -0.00109 -3.12829 D71 0.92697 0.00001 0.00000 -0.00094 -0.00094 0.92603 D72 -1.18020 -0.00001 0.00000 -0.00101 -0.00101 -1.18122 D73 -1.00393 -0.00003 0.00000 -0.00120 -0.00120 -1.00513 D74 3.05024 -0.00001 0.00000 -0.00104 -0.00104 3.04920 D75 0.94306 -0.00002 0.00000 -0.00112 -0.00112 0.94195 D76 0.00008 -0.00001 0.00000 0.00111 0.00111 0.00118 D77 1.77410 -0.00002 0.00000 0.00071 0.00071 1.77481 D78 -1.86290 0.00000 0.00000 0.00086 0.00086 -1.86204 D79 1.86262 -0.00001 0.00000 0.00064 0.00064 1.86326 D80 -2.64654 -0.00002 0.00000 0.00024 0.00024 -2.64630 D81 -0.00036 0.00000 0.00000 0.00039 0.00039 0.00004 D82 -1.77169 0.00000 0.00000 0.00092 0.00092 -1.77076 D83 0.00234 -0.00001 0.00000 0.00052 0.00052 0.00286 D84 2.64852 0.00001 0.00000 0.00067 0.00067 2.64920 D85 -1.25903 0.00000 0.00000 0.00068 0.00068 -1.25835 D86 2.43818 -0.00002 0.00000 0.00055 0.00055 2.43873 D87 -1.94931 0.00000 0.00000 -0.00031 -0.00031 -1.94962 D88 1.20242 -0.00001 0.00000 -0.00015 -0.00015 1.20228 D89 0.00568 0.00000 0.00000 -0.00024 -0.00024 0.00544 D90 -3.12578 0.00000 0.00000 -0.00007 -0.00007 -3.12585 D91 2.68568 0.00001 0.00000 -0.00014 -0.00014 2.68554 D92 -0.44577 0.00001 0.00000 0.00002 0.00002 -0.44575 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003040 0.001800 NO RMS Displacement 0.000674 0.001200 YES Predicted change in Energy=-1.662447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211638 -0.639469 0.328831 2 1 0 -2.149194 -1.190876 0.497204 3 6 0 -0.066581 -1.299646 -0.111175 4 1 0 -0.098102 -2.383150 -0.311725 5 6 0 1.278316 -0.718631 0.162996 6 1 0 1.615492 -1.105769 1.165302 7 1 0 2.021454 -1.095041 -0.589254 8 6 0 1.289966 0.804079 0.187930 9 1 0 1.633411 1.152953 1.202071 10 8 0 -2.328027 0.118058 -2.696952 11 1 0 2.038590 1.193413 -0.552183 12 1 0 -0.061026 2.504591 -0.228895 13 6 0 -1.530884 -1.030099 -2.519243 14 6 0 -0.046001 1.414421 -0.066027 15 6 0 -1.200880 0.757497 0.352555 16 1 0 -2.129707 1.317321 0.540225 17 6 0 -0.148076 -0.610031 -2.160092 18 1 0 0.704057 -1.256856 -2.383502 19 6 0 -0.138623 0.798138 -2.135639 20 1 0 0.721778 1.440685 -2.339161 21 6 0 -1.515905 1.248629 -2.479697 22 8 0 -2.056248 2.334729 -2.614526 23 8 0 -2.085686 -2.103536 -2.691600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100640 0.000000 3 C 1.393052 2.172379 0.000000 4 H 2.165802 2.506564 1.102359 0.000000 5 C 2.496725 3.475993 1.490468 2.211450 0.000000 6 H 2.984926 3.824455 2.120461 2.598022 1.126136 7 H 3.391653 4.310902 2.151817 2.495750 1.122417 8 C 2.891662 3.987896 2.520980 3.512096 1.522958 9 H 3.474137 4.505382 3.260342 4.218263 2.169929 10 O 3.312935 3.456577 3.716216 4.113139 4.678147 11 H 3.834009 4.931894 3.292655 4.173137 2.178396 12 H 3.394125 4.306291 3.806062 4.888584 3.512346 13 C 2.892410 3.083360 2.831188 2.959180 3.896539 14 C 2.394387 3.395323 2.714520 3.805868 2.521146 15 C 1.397209 2.171723 2.394476 3.394268 2.891591 16 H 2.171766 2.508642 3.395486 4.306591 3.987734 17 C 2.706801 3.376844 2.163394 2.561818 2.728209 18 H 3.377545 4.055103 2.399831 2.490835 2.665354 19 C 3.048228 3.863992 2.916220 3.667274 3.097099 20 H 3.896579 4.817941 3.618680 4.405044 3.351592 21 C 3.397841 3.900536 3.768838 4.460951 4.319908 22 O 4.268791 4.703338 4.840890 5.603178 5.306312 23 O 3.468495 3.317447 3.373665 3.113275 4.624196 6 7 8 9 10 6 H 0.000000 7 H 1.800941 0.000000 8 C 2.169964 2.178473 0.000000 9 H 2.259092 2.900499 1.126121 0.000000 10 O 5.653858 4.983170 4.677932 5.653882 0.000000 11 H 2.900863 2.288818 1.122402 1.800893 4.982346 12 H 4.217725 4.174199 2.211485 2.597250 4.114139 13 C 4.845749 4.043288 4.318586 5.350388 1.409000 14 C 3.260075 3.293256 1.490577 2.120581 3.716176 15 C 3.473366 3.834363 2.496715 2.985175 3.313433 16 H 4.504288 4.932277 3.475873 3.824411 3.457872 17 C 3.796601 2.722064 3.095300 4.193561 2.360194 18 H 3.667091 2.231826 3.347089 4.418961 3.343976 19 C 4.194997 3.262111 2.727614 3.795565 2.360312 20 H 4.423168 3.343836 2.667263 3.667995 3.343452 21 C 5.351155 4.645371 3.897021 4.845902 1.408876 22 O 6.293314 5.700237 4.625343 5.438437 2.234790 23 O 5.437826 4.722872 5.304804 6.292621 2.234779 11 12 13 14 15 11 H 0.000000 12 H 2.496417 0.000000 13 C 4.642679 4.460965 0.000000 14 C 2.151909 1.102371 3.768132 0.000000 15 C 3.391569 2.165569 3.398768 1.393020 0.000000 16 H 4.310848 2.506111 3.902475 2.172280 1.100610 17 C 3.258725 3.665784 1.489162 2.914436 3.048266 18 H 3.337443 4.401837 2.250512 3.615107 3.895178 19 C 2.720998 2.560016 2.329805 2.161407 2.705763 20 H 2.233479 2.489559 3.348386 2.399440 3.377676 21 C 4.043859 2.959768 2.279120 2.830885 2.891730 22 O 4.724781 3.114643 3.406927 3.373856 3.467403 23 O 5.697072 5.603481 1.220565 4.840451 4.270277 16 17 18 19 20 16 H 0.000000 17 C 3.864358 0.000000 18 H 4.817135 1.092898 0.000000 19 C 3.375532 1.408413 2.234848 0.000000 20 H 4.054263 2.234759 2.697963 1.092968 0.000000 21 C 3.082434 2.329746 3.348871 1.489370 2.250303 22 O 3.315565 3.538253 4.535651 2.503543 2.931309 23 O 4.706261 2.503475 2.931630 3.538341 4.535148 21 22 23 21 C 0.000000 22 O 1.220558 0.000000 23 O 3.406840 4.439031 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846048 0.697213 1.436545 2 1 0 -0.348693 1.252223 2.246491 3 6 0 -1.304027 1.356870 0.298256 4 1 0 -1.153882 2.443930 0.193598 5 6 0 -2.402228 0.761581 -0.514813 6 1 0 -3.376805 1.128630 -0.086260 7 1 0 -2.353715 1.145868 -1.568278 8 6 0 -2.401423 -0.761376 -0.516666 9 1 0 -3.375879 -1.130459 -0.089626 10 8 0 2.155074 0.000957 0.218337 11 1 0 -2.351956 -1.142947 -1.571058 12 1 0 -1.153145 -2.444653 0.189769 13 6 0 1.466378 1.140118 -0.243500 14 6 0 -1.302988 -1.357649 0.295565 15 6 0 -0.845983 -0.699995 1.435365 16 1 0 -0.349007 -1.256418 2.244532 17 6 0 0.276990 0.703983 -1.026280 18 1 0 -0.143464 1.348564 -1.802270 19 6 0 0.277594 -0.704429 -1.026079 20 1 0 -0.140197 -1.349397 -1.803283 21 6 0 1.467589 -1.139002 -0.242955 22 8 0 1.950511 -2.218695 0.058392 23 8 0 1.948368 2.220335 0.057491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578720 0.8580833 0.6509472 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6231209340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000287 -0.000048 0.000112 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515045671539E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028013 -0.000073561 0.000011702 2 1 0.000010105 -0.000008647 -0.000000622 3 6 -0.000061528 0.000037586 -0.000049826 4 1 -0.000013551 0.000007760 -0.000001499 5 6 0.000001723 0.000007260 0.000020981 6 1 0.000006699 0.000003133 -0.000004840 7 1 0.000004977 0.000004974 -0.000005573 8 6 -0.000000229 0.000010776 0.000010684 9 1 -0.000000494 -0.000001554 -0.000000282 10 8 0.000009986 -0.000015807 0.000020374 11 1 -0.000000317 0.000005195 -0.000019847 12 1 0.000007946 0.000007097 -0.000007599 13 6 -0.000009032 -0.000018875 -0.000010145 14 6 0.000093737 0.000059113 0.000001184 15 6 -0.000063725 -0.000025797 0.000010135 16 1 -0.000016040 0.000008645 -0.000000228 17 6 -0.000008246 -0.000108388 0.000042914 18 1 0.000003994 0.000000854 -0.000006016 19 6 -0.000031816 0.000077225 -0.000073204 20 1 0.000018410 -0.000008836 0.000062140 21 6 0.000028845 0.000028681 -0.000000519 22 8 -0.000009369 0.000024551 -0.000000597 23 8 -0.000000088 -0.000021384 0.000000681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108388 RMS 0.000031345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095117 RMS 0.000014653 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 16 24 25 26 29 31 33 34 35 36 38 39 40 41 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 --- -0.05641 0.00024 0.00211 0.00801 0.01140 Eigenvalues --- 0.01360 0.01561 0.01811 0.02208 0.02311 Eigenvalues --- 0.02789 0.03087 0.03416 0.03568 0.03733 Eigenvalues --- 0.03903 0.04501 0.04880 0.05009 0.05471 Eigenvalues --- 0.06244 0.06573 0.07149 0.07473 0.07621 Eigenvalues --- 0.08063 0.08709 0.09327 0.09450 0.10368 Eigenvalues --- 0.10705 0.11506 0.13095 0.14644 0.15749 Eigenvalues --- 0.15925 0.19026 0.21372 0.24996 0.25101 Eigenvalues --- 0.26599 0.27812 0.29733 0.30645 0.31325 Eigenvalues --- 0.31440 0.31537 0.32190 0.32701 0.32789 Eigenvalues --- 0.32973 0.33099 0.34079 0.34096 0.34713 Eigenvalues --- 0.38328 0.42231 0.43788 0.46358 0.54386 Eigenvalues --- 0.57671 0.96214 1.019151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D80 D84 D91 1 0.51173 0.48929 -0.18475 0.17807 0.15944 D56 D86 D59 D62 D61 1 -0.15691 -0.13461 -0.13228 0.12999 0.12572 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00240 -0.00232 -0.00002 -0.05641 2 R2 0.05444 -0.09883 0.00000 0.00024 3 R3 -0.03394 0.07740 0.00000 0.00211 4 R4 0.00645 -0.00606 0.00001 0.00801 5 R5 0.02310 -0.01601 0.00000 0.01140 6 R6 -0.26113 0.51173 0.00000 0.01360 7 R7 -0.00258 0.01032 0.00000 0.01561 8 R8 -0.00143 0.00453 0.00000 0.01811 9 R9 0.00803 0.01831 -0.00001 0.02208 10 R10 -0.00189 0.00502 0.00000 0.02311 11 R11 -0.00049 0.00782 0.00000 0.02789 12 R12 0.01629 -0.00063 0.00002 0.03087 13 R13 0.00016 -0.00396 0.00000 0.03416 14 R14 0.00020 -0.00473 0.00000 0.03568 15 R15 0.33238 0.02952 0.00002 0.03733 16 R16 0.00645 -0.00493 0.00000 0.03903 17 R17 0.00461 -0.00947 -0.00001 0.04501 18 R18 0.00072 -0.00746 0.00000 0.04880 19 R19 0.05265 -0.12082 0.00001 0.05009 20 R20 -0.23394 0.48929 -0.00002 0.05471 21 R21 -0.00239 -0.00312 0.00001 0.06244 22 R22 0.01129 -0.00890 -0.00001 0.06573 23 R23 0.05707 -0.10842 0.00000 0.07149 24 R24 0.00325 -0.00463 0.00001 0.07473 25 R25 0.00457 -0.00787 0.00001 0.07621 26 R26 0.00073 -0.00728 -0.00002 0.08063 27 A1 -0.00669 0.00559 -0.00001 0.08709 28 A2 0.02641 -0.03033 -0.00004 0.09327 29 A3 -0.01799 0.02404 -0.00002 0.09450 30 A4 -0.01633 0.01663 0.00001 0.10368 31 A5 -0.04524 0.02356 0.00000 0.10705 32 A6 0.07860 -0.05308 0.00000 0.11506 33 A7 0.00165 0.01506 0.00000 0.13095 34 A8 0.01256 -0.03871 0.00001 0.14644 35 A9 0.06244 -0.05064 -0.00001 0.15749 36 A10 0.00588 -0.01311 -0.00001 0.15925 37 A11 -0.00229 0.01253 0.00002 0.19026 38 A12 -0.01354 0.01374 -0.00001 0.21372 39 A13 0.00382 -0.01318 -0.00001 0.24996 40 A14 -0.00034 -0.00942 0.00001 0.25101 41 A15 0.00752 0.00688 -0.00004 0.26599 42 A16 0.00086 -0.01459 -0.00003 0.27812 43 A17 0.02065 -0.00338 -0.00002 0.29733 44 A18 -0.02305 0.01564 0.00001 0.30645 45 A19 -0.00146 -0.00027 0.00000 0.31325 46 A20 0.00869 0.00009 0.00000 0.31440 47 A21 -0.00470 0.00138 0.00000 0.31537 48 A22 0.00845 -0.01154 -0.00003 0.32190 49 A23 -0.08219 0.06439 -0.00001 0.32701 50 A24 0.00441 -0.01103 0.00000 0.32789 51 A25 -0.00112 0.00443 0.00002 0.32973 52 A26 -0.00332 0.00678 -0.00003 0.33099 53 A27 -0.00012 0.02008 0.00001 0.34079 54 A28 -0.04879 0.02415 0.00000 0.34096 55 A29 0.08433 -0.05270 0.00000 0.34713 56 A30 -0.01551 0.01153 0.00003 0.38328 57 A31 0.01788 -0.05060 -0.00001 0.42231 58 A32 0.06311 -0.04019 -0.00009 0.43788 59 A33 -0.01970 0.02509 0.00010 0.46358 60 A34 0.02724 -0.02778 0.00007 0.54386 61 A35 -0.00552 0.00245 0.00004 0.57671 62 A36 0.07782 -0.06360 0.00001 0.96214 63 A37 0.10252 -0.09631 0.00004 1.01915 64 A38 -0.00443 -0.01078 0.000001000.00000 65 A39 -0.02833 0.02257 0.000001000.00000 66 A40 -0.00862 0.01770 0.000001000.00000 67 A41 -0.05218 0.04610 0.000001000.00000 68 A42 0.01001 -0.01653 0.000001000.00000 69 A43 0.09747 -0.07983 0.000001000.00000 70 A44 0.06873 -0.07067 0.000001000.00000 71 A45 -0.05995 0.04205 0.000001000.00000 72 A46 -0.00855 0.01514 0.000001000.00000 73 A47 -0.02104 0.02715 0.000001000.00000 74 A48 -0.05686 0.05778 0.000001000.00000 75 A49 0.00438 -0.00997 0.000001000.00000 76 A50 -0.00110 0.00678 0.000001000.00000 77 A51 -0.00333 0.00352 0.000001000.00000 78 D1 0.00111 0.03751 0.000001000.00000 79 D2 0.17152 -0.12334 0.000001000.00000 80 D3 0.06057 -0.03696 0.000001000.00000 81 D4 -0.01299 0.04507 0.000001000.00000 82 D5 0.15742 -0.11578 0.000001000.00000 83 D6 0.04647 -0.02939 0.000001000.00000 84 D7 -0.03014 -0.00343 0.000001000.00000 85 D8 -0.01741 -0.00466 0.000001000.00000 86 D9 -0.01941 -0.00738 0.000001000.00000 87 D10 -0.00668 -0.00861 0.000001000.00000 88 D11 -0.11387 0.11018 0.000001000.00000 89 D12 -0.10727 0.09382 0.000001000.00000 90 D13 -0.10907 0.12253 0.000001000.00000 91 D14 0.05389 -0.04513 0.000001000.00000 92 D15 0.06049 -0.06150 0.000001000.00000 93 D16 0.05869 -0.03278 0.000001000.00000 94 D17 0.00689 0.02218 0.000001000.00000 95 D18 0.01349 0.00582 0.000001000.00000 96 D19 0.01169 0.03454 0.000001000.00000 97 D20 -0.03189 0.01903 0.000001000.00000 98 D21 -0.02851 0.01925 0.000001000.00000 99 D22 -0.01081 0.00894 0.000001000.00000 100 D23 -0.02718 0.01483 0.000001000.00000 101 D24 -0.02380 0.01505 0.000001000.00000 102 D25 -0.00610 0.00474 0.000001000.00000 103 D26 -0.01071 0.01346 0.000001000.00000 104 D27 -0.00733 0.01368 0.000001000.00000 105 D28 0.01037 0.00337 0.000001000.00000 106 D29 -0.06255 -0.00563 0.000001000.00000 107 D30 -0.05212 -0.01628 0.000001000.00000 108 D31 -0.05924 -0.00566 0.000001000.00000 109 D32 -0.06099 0.00869 0.000001000.00000 110 D33 -0.05056 -0.00196 0.000001000.00000 111 D34 -0.05768 0.00866 0.000001000.00000 112 D35 -0.06966 0.02611 0.000001000.00000 113 D36 -0.05923 0.01547 0.000001000.00000 114 D37 -0.06635 0.02608 0.000001000.00000 115 D38 -0.05997 -0.02101 0.000001000.00000 116 D39 -0.04889 -0.04027 0.000001000.00000 117 D40 -0.04183 -0.03961 0.000001000.00000 118 D41 0.01796 0.04058 0.000001000.00000 119 D42 0.19710 -0.11434 0.000001000.00000 120 D43 0.08204 -0.04031 0.000001000.00000 121 D44 0.02525 0.04909 0.000001000.00000 122 D45 0.20438 -0.10583 0.000001000.00000 123 D46 0.08933 -0.03180 0.000001000.00000 124 D47 0.02461 0.04864 0.000001000.00000 125 D48 0.20374 -0.10628 0.000001000.00000 126 D49 0.08868 -0.03225 0.000001000.00000 127 D50 -0.00538 -0.03038 0.000001000.00000 128 D51 -0.00179 -0.04991 0.000001000.00000 129 D52 0.00598 0.02708 0.000001000.00000 130 D53 0.00118 0.06079 0.000001000.00000 131 D54 0.16917 -0.05967 0.000001000.00000 132 D55 0.02639 -0.00967 0.000001000.00000 133 D56 0.18830 -0.15691 0.000001000.00000 134 D57 0.00273 0.02205 0.000001000.00000 135 D58 0.02188 0.01497 0.000001000.00000 136 D59 0.18379 -0.13228 0.000001000.00000 137 D60 -0.00179 0.04668 0.000001000.00000 138 D61 -0.16355 0.12572 0.000001000.00000 139 D62 -0.17963 0.12999 0.000001000.00000 140 D63 0.01924 -0.03700 0.000001000.00000 141 D64 0.00316 -0.03272 0.000001000.00000 142 D65 -0.03706 0.04483 0.000001000.00000 143 D66 -0.05314 0.04910 0.000001000.00000 144 D67 -0.00973 0.01959 0.000001000.00000 145 D68 0.01502 0.00866 0.000001000.00000 146 D69 0.01228 0.00194 0.000001000.00000 147 D70 0.01031 0.02088 0.000001000.00000 148 D71 0.03507 0.00995 0.000001000.00000 149 D72 0.03233 0.00322 0.000001000.00000 150 D73 0.01339 0.01175 0.000001000.00000 151 D74 0.03815 0.00082 0.000001000.00000 152 D75 0.03541 -0.00591 0.000001000.00000 153 D76 -0.00328 -0.01671 0.000001000.00000 154 D77 0.10567 -0.11604 0.000001000.00000 155 D78 -0.08133 0.06345 0.000001000.00000 156 D79 0.07901 -0.08542 0.000001000.00000 157 D80 0.18796 -0.18475 0.000001000.00000 158 D81 0.00096 -0.00527 0.000001000.00000 159 D82 -0.11094 0.09792 0.000001000.00000 160 D83 -0.00199 -0.00141 0.000001000.00000 161 D84 -0.18899 0.17807 0.000001000.00000 162 D85 -0.15807 0.06459 0.000001000.00000 163 D86 0.05075 -0.13461 0.000001000.00000 164 D87 -0.04017 0.02850 0.000001000.00000 165 D88 -0.03413 -0.01408 0.000001000.00000 166 D89 -0.00435 -0.01314 0.000001000.00000 167 D90 0.00169 -0.05572 0.000001000.00000 168 D91 -0.19214 0.15944 0.000001000.00000 169 D92 -0.18610 0.11686 0.000001000.00000 RFO step: Lambda0=6.953420881D-09 Lambda=-1.66192566D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088183 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07991 0.00000 0.00000 -0.00001 -0.00001 2.07990 R2 2.63249 -0.00004 0.00000 -0.00018 -0.00018 2.63230 R3 2.64034 0.00004 0.00000 0.00021 0.00021 2.64055 R4 2.08316 -0.00001 0.00000 -0.00002 -0.00002 2.08313 R5 2.81658 0.00004 0.00000 0.00011 0.00011 2.81668 R6 4.08822 -0.00003 0.00000 -0.00050 -0.00050 4.08772 R7 2.12809 0.00000 0.00000 -0.00001 -0.00001 2.12808 R8 2.12106 0.00001 0.00000 0.00001 0.00001 2.12107 R9 2.87797 0.00001 0.00000 -0.00002 -0.00002 2.87796 R10 2.12806 0.00000 0.00000 -0.00002 -0.00002 2.12804 R11 2.12103 0.00001 0.00000 0.00002 0.00002 2.12105 R12 2.81678 -0.00001 0.00000 -0.00008 -0.00008 2.81670 R13 2.66262 0.00002 0.00000 0.00002 0.00002 2.66264 R14 2.66239 0.00004 0.00000 0.00010 0.00010 2.66249 R15 4.22066 -0.00001 0.00000 0.00017 0.00017 4.22083 R16 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 R17 2.81411 0.00000 0.00000 -0.00011 -0.00011 2.81400 R18 2.30653 0.00002 0.00000 0.00002 0.00002 2.30655 R19 2.63243 0.00010 0.00000 0.00024 0.00024 2.63267 R20 4.08447 0.00001 0.00000 0.00064 0.00064 4.08511 R21 2.07985 0.00002 0.00000 0.00007 0.00007 2.07992 R22 2.06528 0.00000 0.00000 0.00000 0.00000 2.06527 R23 2.66151 0.00009 0.00000 0.00025 0.00025 2.66176 R24 2.06541 0.00000 0.00000 -0.00001 -0.00001 2.06540 R25 2.81450 -0.00001 0.00000 -0.00014 -0.00014 2.81436 R26 2.30652 0.00003 0.00000 0.00003 0.00003 2.30655 A1 2.10724 -0.00002 0.00000 -0.00008 -0.00008 2.10716 A2 2.10002 0.00001 0.00000 0.00013 0.00013 2.10015 A3 2.06333 0.00000 0.00000 -0.00007 -0.00007 2.06326 A4 2.09412 -0.00001 0.00000 -0.00018 -0.00018 2.09394 A5 2.09307 0.00000 0.00000 -0.00019 -0.00019 2.09289 A6 1.68818 0.00002 0.00000 0.00042 0.00043 1.68861 A7 2.02909 0.00001 0.00000 0.00020 0.00020 2.02929 A8 1.71119 -0.00001 0.00000 -0.00020 -0.00020 1.71100 A9 1.65484 0.00000 0.00000 0.00018 0.00018 1.65502 A10 1.87536 0.00000 0.00000 0.00004 0.00004 1.87540 A11 1.92134 0.00000 0.00000 0.00012 0.00012 1.92147 A12 1.98195 0.00002 0.00000 0.00001 0.00001 1.98196 A13 1.85770 0.00000 0.00000 0.00000 0.00000 1.85770 A14 1.90377 -0.00001 0.00000 -0.00008 -0.00008 1.90370 A15 1.91900 -0.00001 0.00000 -0.00010 -0.00010 1.91890 A16 1.90374 0.00000 0.00000 -0.00003 -0.00003 1.90372 A17 1.91891 0.00000 0.00000 -0.00007 -0.00007 1.91884 A18 1.98204 0.00000 0.00000 0.00002 0.00002 1.98207 A19 1.85767 0.00000 0.00000 0.00004 0.00004 1.85771 A20 1.87541 0.00000 0.00000 0.00010 0.00010 1.87551 A21 1.92135 0.00000 0.00000 -0.00006 -0.00006 1.92129 A22 1.88424 0.00004 0.00000 0.00020 0.00020 1.88444 A23 1.74441 0.00000 0.00000 0.00029 0.00029 1.74470 A24 1.90276 -0.00002 0.00000 -0.00016 -0.00016 1.90260 A25 2.02826 0.00002 0.00000 0.00016 0.00016 2.02842 A26 2.35212 0.00000 0.00000 0.00000 0.00000 2.35212 A27 2.02898 0.00000 0.00000 -0.00013 -0.00013 2.02886 A28 2.09297 -0.00001 0.00000 0.00012 0.00012 2.09308 A29 1.65569 0.00000 0.00000 0.00009 0.00009 1.65579 A30 2.09377 0.00001 0.00000 0.00016 0.00016 2.09393 A31 1.71118 0.00000 0.00000 -0.00002 -0.00002 1.71116 A32 1.68880 -0.00001 0.00000 -0.00045 -0.00045 1.68835 A33 2.06324 -0.00001 0.00000 0.00000 0.00000 2.06324 A34 2.10013 0.00000 0.00000 0.00002 0.00002 2.10015 A35 2.10716 0.00001 0.00000 -0.00002 -0.00002 2.10714 A36 1.74515 -0.00001 0.00000 -0.00065 -0.00065 1.74450 A37 1.54637 0.00001 0.00000 0.00024 0.00024 1.54660 A38 1.87760 0.00000 0.00000 0.00014 0.00014 1.87774 A39 2.10338 0.00000 0.00000 0.00014 0.00014 2.10353 A40 1.86759 0.00001 0.00000 0.00007 0.00007 1.86766 A41 2.20193 -0.00001 0.00000 -0.00011 -0.00011 2.20182 A42 1.87758 0.00000 0.00000 -0.00020 -0.00020 1.87738 A43 1.54774 -0.00001 0.00000 -0.00066 -0.00066 1.54707 A44 1.74628 0.00000 0.00000 0.00038 0.00038 1.74666 A45 2.20166 0.00000 0.00000 0.00015 0.00015 2.20181 A46 1.86732 0.00000 0.00000 0.00002 0.00002 1.86734 A47 2.10265 0.00001 0.00000 0.00012 0.00012 2.10277 A48 1.82353 0.00001 0.00000 -0.00034 -0.00034 1.82319 A49 1.90281 -0.00002 0.00000 -0.00014 -0.00014 1.90268 A50 2.02845 0.00001 0.00000 0.00008 0.00008 2.02853 A51 2.35189 0.00001 0.00000 0.00005 0.00005 2.35194 D1 0.01893 0.00000 0.00000 0.00001 0.00001 0.01894 D2 -2.72367 0.00000 0.00000 0.00042 0.00042 -2.72325 D3 1.82255 0.00000 0.00000 -0.00001 -0.00001 1.82254 D4 -2.95329 0.00000 0.00000 0.00012 0.00012 -2.95317 D5 0.58729 0.00000 0.00000 0.00053 0.00053 0.58783 D6 -1.14967 0.00000 0.00000 0.00011 0.00011 -1.14957 D7 -2.97214 -0.00001 0.00000 0.00001 0.00001 -2.97212 D8 0.00047 0.00000 0.00000 -0.00001 -0.00001 0.00046 D9 0.00081 -0.00001 0.00000 -0.00012 -0.00012 0.00069 D10 2.97342 -0.00001 0.00000 -0.00015 -0.00015 2.97327 D11 1.54455 -0.00001 0.00000 -0.00131 -0.00131 1.54324 D12 -2.72247 -0.00001 0.00000 -0.00122 -0.00122 -2.72370 D13 -0.56240 -0.00001 0.00000 -0.00125 -0.00125 -0.56365 D14 -1.21242 0.00000 0.00000 -0.00083 -0.00083 -1.21325 D15 0.80374 0.00000 0.00000 -0.00074 -0.00074 0.80300 D16 2.96382 0.00000 0.00000 -0.00077 -0.00077 2.96304 D17 -2.98268 0.00001 0.00000 -0.00074 -0.00074 -2.98343 D18 -0.96652 0.00001 0.00000 -0.00065 -0.00065 -0.96718 D19 1.19355 0.00001 0.00000 -0.00068 -0.00068 1.19287 D20 -0.94394 0.00001 0.00000 -0.00103 -0.00103 -0.94497 D21 -3.05159 0.00001 0.00000 -0.00117 -0.00117 -3.05276 D22 1.00297 0.00001 0.00000 -0.00118 -0.00118 1.00179 D23 1.17944 0.00000 0.00000 -0.00115 -0.00115 1.17829 D24 -0.92821 0.00000 0.00000 -0.00130 -0.00130 -0.92950 D25 3.12635 0.00000 0.00000 -0.00130 -0.00130 3.12505 D26 -3.05461 0.00000 0.00000 -0.00094 -0.00094 -3.05556 D27 1.12093 0.00000 0.00000 -0.00109 -0.00109 1.11984 D28 -1.10770 0.00001 0.00000 -0.00109 -0.00109 -1.10879 D29 2.09151 0.00000 0.00000 0.00148 0.00148 2.09300 D30 -2.16083 0.00000 0.00000 0.00148 0.00148 -2.15935 D31 0.00053 0.00000 0.00000 0.00136 0.00136 0.00190 D32 0.00063 -0.00001 0.00000 0.00148 0.00148 0.00211 D33 2.03148 0.00000 0.00000 0.00148 0.00148 2.03295 D34 -2.09035 -0.00001 0.00000 0.00136 0.00136 -2.08899 D35 -2.03033 0.00000 0.00000 0.00158 0.00158 -2.02875 D36 0.00052 0.00000 0.00000 0.00157 0.00157 0.00209 D37 2.16188 0.00000 0.00000 0.00146 0.00146 2.16334 D38 1.60770 -0.00001 0.00000 0.00109 0.00109 1.60878 D39 -2.61591 0.00000 0.00000 0.00104 0.00104 -2.61487 D40 -0.58859 0.00000 0.00000 0.00115 0.00115 -0.58744 D41 -2.96593 0.00000 0.00000 -0.00059 -0.00059 -2.96652 D42 0.56192 -0.00001 0.00000 -0.00104 -0.00104 0.56087 D43 -1.19525 0.00001 0.00000 -0.00060 -0.00060 -1.19585 D44 1.21025 0.00000 0.00000 -0.00065 -0.00065 1.20961 D45 -1.54508 -0.00001 0.00000 -0.00110 -0.00110 -1.54618 D46 2.98093 0.00000 0.00000 -0.00065 -0.00065 2.98028 D47 -0.80590 0.00000 0.00000 -0.00072 -0.00072 -0.80661 D48 2.72195 -0.00001 0.00000 -0.00117 -0.00117 2.72078 D49 0.96478 0.00000 0.00000 -0.00072 -0.00072 0.96406 D50 0.00891 0.00000 0.00000 0.00048 0.00048 0.00939 D51 -3.12457 0.00000 0.00000 0.00051 0.00051 -3.12405 D52 -0.00888 0.00000 0.00000 -0.00019 -0.00019 -0.00907 D53 3.12455 0.00000 0.00000 -0.00012 -0.00012 3.12444 D54 -0.35271 0.00000 0.00000 -0.00215 -0.00216 -0.35487 D55 1.94921 -0.00001 0.00000 -0.00069 -0.00069 1.94852 D56 -2.68808 0.00000 0.00000 -0.00077 -0.00077 -2.68885 D57 -0.00550 0.00000 0.00000 -0.00061 -0.00061 -0.00611 D58 -1.20264 0.00000 0.00000 -0.00073 -0.00073 -1.20337 D59 0.44325 0.00000 0.00000 -0.00081 -0.00081 0.44244 D60 3.12583 0.00000 0.00000 -0.00064 -0.00064 3.12519 D61 -0.58818 0.00000 0.00000 0.00035 0.00035 -0.58783 D62 2.72311 0.00000 0.00000 0.00037 0.00037 2.72348 D63 2.95404 0.00000 0.00000 -0.00005 -0.00005 2.95399 D64 -0.01786 0.00000 0.00000 -0.00003 -0.00003 -0.01789 D65 1.15014 0.00000 0.00000 0.00021 0.00021 1.15036 D66 -1.82176 0.00000 0.00000 0.00023 0.00023 -1.82152 D67 1.10570 0.00000 0.00000 -0.00122 -0.00122 1.10448 D68 -1.12316 0.00000 0.00000 -0.00109 -0.00109 -1.12425 D69 3.05277 0.00000 0.00000 -0.00111 -0.00111 3.05166 D70 -3.12829 0.00000 0.00000 -0.00134 -0.00134 -3.12963 D71 0.92603 0.00000 0.00000 -0.00120 -0.00120 0.92483 D72 -1.18122 0.00000 0.00000 -0.00122 -0.00122 -1.18244 D73 -1.00513 0.00001 0.00000 -0.00128 -0.00128 -1.00641 D74 3.04920 0.00001 0.00000 -0.00115 -0.00115 3.04805 D75 0.94195 0.00001 0.00000 -0.00117 -0.00117 0.94078 D76 0.00118 0.00001 0.00000 0.00148 0.00148 0.00266 D77 1.77481 -0.00001 0.00000 0.00051 0.00051 1.77531 D78 -1.86204 0.00001 0.00000 0.00112 0.00112 -1.86092 D79 1.86326 0.00001 0.00000 0.00083 0.00083 1.86409 D80 -2.64630 -0.00001 0.00000 -0.00014 -0.00014 -2.64644 D81 0.00004 0.00000 0.00000 0.00047 0.00047 0.00051 D82 -1.77076 0.00001 0.00000 0.00110 0.00110 -1.76967 D83 0.00286 -0.00001 0.00000 0.00013 0.00013 0.00299 D84 2.64920 0.00000 0.00000 0.00074 0.00074 2.64994 D85 -1.25835 0.00001 0.00000 0.00176 0.00176 -1.25659 D86 2.43873 0.00000 0.00000 0.00109 0.00109 2.43983 D87 -1.94962 0.00000 0.00000 -0.00014 -0.00014 -1.94976 D88 1.20228 0.00000 0.00000 -0.00023 -0.00023 1.20205 D89 0.00544 0.00000 0.00000 -0.00020 -0.00020 0.00524 D90 -3.12585 0.00000 0.00000 -0.00028 -0.00028 -3.12614 D91 2.68554 0.00001 0.00000 0.00039 0.00039 2.68592 D92 -0.44575 0.00001 0.00000 0.00030 0.00030 -0.44545 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003408 0.001800 NO RMS Displacement 0.000882 0.001200 YES Predicted change in Energy=-7.961968D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211910 -0.639022 0.328575 2 1 0 -2.149612 -1.190235 0.496729 3 6 0 -0.067159 -1.299400 -0.111620 4 1 0 -0.099244 -2.382816 -0.312493 5 6 0 1.277893 -0.718984 0.163365 6 1 0 1.614078 -1.105794 1.166124 7 1 0 2.021515 -1.096034 -0.588097 8 6 0 1.290375 0.803721 0.187651 9 1 0 1.634714 1.152807 1.201402 10 8 0 -2.328072 0.116960 -2.696421 11 1 0 2.038718 1.192274 -0.553174 12 1 0 -0.059799 2.504890 -0.228501 13 6 0 -1.530052 -1.030718 -2.519475 14 6 0 -0.045358 1.414686 -0.065781 15 6 0 -1.200622 0.758046 0.352611 16 1 0 -2.129276 1.318216 0.540321 17 6 0 -0.147638 -0.609629 -2.160245 18 1 0 0.705074 -1.255781 -2.383387 19 6 0 -0.139145 0.798677 -2.135777 20 1 0 0.720765 1.441938 -2.339090 21 6 0 -1.516802 1.248227 -2.479251 22 8 0 -2.058051 2.333948 -2.613620 23 8 0 -2.083903 -2.104563 -2.692404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100635 0.000000 3 C 1.392956 2.172238 0.000000 4 H 2.165597 2.506212 1.102347 0.000000 5 C 2.496559 3.475773 1.490525 2.211625 0.000000 6 H 2.984221 3.823688 2.120536 2.598571 1.126130 7 H 3.391781 4.310919 2.151963 2.495874 1.122424 8 C 2.891850 3.988095 2.521028 3.512151 1.522950 9 H 3.475018 4.506388 3.260939 4.218901 2.169895 10 O 3.311786 3.454969 3.714700 4.110920 4.677624 11 H 3.833759 4.931608 3.292132 4.172539 2.178346 12 H 3.394389 4.306649 3.806092 4.888587 3.512313 13 C 2.892408 3.083307 2.830196 2.957389 3.896070 14 C 2.394593 3.395573 2.714561 3.805890 2.521121 15 C 1.397321 2.171900 2.394438 3.394173 2.891448 16 H 2.171907 2.508912 3.395478 4.306502 3.987616 17 C 2.706984 3.377057 2.163128 2.561391 2.728234 18 H 3.377862 4.055687 2.399827 2.491132 2.664999 19 C 3.048087 3.863656 2.916217 3.667132 3.097959 20 H 3.896416 4.817599 3.619030 4.405480 3.352947 21 C 3.396845 3.899103 3.767963 4.459685 4.320146 22 O 4.267437 4.701331 4.839925 5.601783 5.306653 23 O 3.469077 3.318265 3.372831 3.111313 4.623518 6 7 8 9 10 6 H 0.000000 7 H 1.800942 0.000000 8 C 2.169895 2.178399 0.000000 9 H 2.258971 2.899863 1.126110 0.000000 10 O 5.652869 4.983501 4.677891 5.654173 0.000000 11 H 2.901280 2.288639 1.122414 1.800921 4.981833 12 H 4.217094 4.174665 2.211363 2.596946 4.115567 13 C 4.845083 4.043280 4.318391 5.350556 1.409010 14 C 3.259469 3.293705 1.490533 2.120608 3.716872 15 C 3.472498 3.834672 2.496871 2.985869 3.313417 16 H 4.503350 4.932646 3.476075 3.825182 3.458184 17 C 3.796651 2.722767 3.094843 4.193284 2.360023 18 H 3.667126 2.231950 3.345797 4.417719 3.344007 19 C 4.195635 3.264000 2.727979 3.795886 2.360182 20 H 4.424418 3.346524 2.667619 3.667967 3.343450 21 C 5.350943 4.646688 3.897460 4.846480 1.408931 22 O 6.293078 5.701787 4.626086 5.439302 2.234905 23 O 5.436989 4.722255 5.304582 6.292877 2.234905 11 12 13 14 15 11 H 0.000000 12 H 2.496427 0.000000 13 C 4.641568 4.462143 0.000000 14 C 2.151835 1.102375 3.768943 0.000000 15 C 3.391508 2.165786 3.399571 1.393149 0.000000 16 H 4.310890 2.506396 3.903705 2.172414 1.100647 17 C 3.257251 3.666003 1.489104 2.914634 3.048567 18 H 3.334856 4.401273 2.250547 3.614670 3.895236 19 C 2.720780 2.560304 2.329921 2.161746 2.705635 20 H 2.233569 2.488720 3.348543 2.399087 3.377083 21 C 4.044086 2.961069 2.279339 2.831553 2.891314 22 O 4.725715 3.116251 3.407143 3.374531 3.466580 23 O 5.695740 5.604897 1.220573 4.841480 4.271631 16 17 18 19 20 16 H 0.000000 17 C 3.864782 0.000000 18 H 4.817372 1.092896 0.000000 19 C 3.375210 1.408545 2.234909 0.000000 20 H 4.053276 2.234958 2.698128 1.092962 0.000000 21 C 3.081857 2.329808 3.349027 1.489297 2.250305 22 O 3.314231 3.538344 4.535860 2.503516 2.931359 23 O 4.708289 2.503427 2.931607 3.538463 4.535269 21 22 23 21 C 0.000000 22 O 1.220572 0.000000 23 O 3.407087 4.439286 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845292 0.695793 1.437144 2 1 0 -0.347407 1.249780 2.247456 3 6 0 -1.302739 1.356733 0.299503 4 1 0 -1.151554 2.443737 0.195893 5 6 0 -2.401940 0.763099 -0.513529 6 1 0 -3.376007 1.129863 -0.083593 7 1 0 -2.354257 1.148822 -1.566516 8 6 0 -2.401812 -0.759845 -0.517635 9 1 0 -3.376698 -1.129093 -0.091753 10 8 0 2.154721 0.000851 0.218579 11 1 0 -2.351857 -1.139808 -1.572597 12 1 0 -1.155189 -2.444840 0.187239 13 6 0 1.466426 1.140175 -0.243484 14 6 0 -1.304097 -1.357822 0.294235 15 6 0 -0.846361 -0.701525 1.434680 16 1 0 -0.349694 -1.259128 2.243275 17 6 0 0.277044 0.704105 -1.026199 18 1 0 -0.143781 1.348781 -1.801906 19 6 0 0.277734 -0.704440 -1.026389 20 1 0 -0.140167 -1.349344 -1.803577 21 6 0 1.467411 -1.139163 -0.243004 22 8 0 1.950192 -2.218907 0.058445 23 8 0 1.948633 2.220378 0.057245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577866 0.8581412 0.6509534 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6231624083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000260 -0.000015 0.000126 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515045049018E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047649 0.000111719 0.000023380 2 1 -0.000003016 0.000011109 0.000001761 3 6 0.000070661 -0.000004405 -0.000026292 4 1 0.000013478 -0.000007150 -0.000003070 5 6 -0.000003862 -0.000014546 -0.000004324 6 1 -0.000000418 -0.000009496 -0.000004523 7 1 -0.000009841 -0.000002746 -0.000003981 8 6 -0.000000078 -0.000003015 -0.000004859 9 1 -0.000001364 0.000004957 0.000002980 10 8 -0.000044788 0.000001787 -0.000010284 11 1 0.000001233 0.000011216 -0.000014107 12 1 -0.000015079 -0.000003054 -0.000000688 13 6 -0.000010816 0.000042070 -0.000012242 14 6 -0.000079695 -0.000029529 0.000045610 15 6 0.000048288 -0.000029554 -0.000024135 16 1 0.000014224 -0.000008981 -0.000003534 17 6 0.000035411 0.000047518 0.000040628 18 1 0.000003458 0.000003667 -0.000014553 19 6 0.000019106 -0.000067628 -0.000032879 20 1 0.000018330 -0.000023659 0.000041800 21 6 0.000000942 -0.000018482 -0.000001905 22 8 -0.000002885 -0.000027027 -0.000002785 23 8 -0.000005643 0.000015231 0.000008001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111719 RMS 0.000028363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078399 RMS 0.000015318 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 16 24 25 26 29 31 33 34 35 36 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05619 0.00051 0.00318 0.00769 0.01094 Eigenvalues --- 0.01348 0.01566 0.01812 0.02205 0.02306 Eigenvalues --- 0.02785 0.02994 0.03411 0.03564 0.03668 Eigenvalues --- 0.03905 0.04485 0.04871 0.04982 0.05429 Eigenvalues --- 0.06226 0.06564 0.07150 0.07463 0.07616 Eigenvalues --- 0.08032 0.08668 0.09200 0.09427 0.10363 Eigenvalues --- 0.10703 0.11495 0.13092 0.14639 0.15746 Eigenvalues --- 0.15926 0.19030 0.21394 0.24993 0.25109 Eigenvalues --- 0.26658 0.27820 0.29726 0.30643 0.31325 Eigenvalues --- 0.31439 0.31537 0.32205 0.32702 0.32792 Eigenvalues --- 0.32970 0.33098 0.34080 0.34097 0.34737 Eigenvalues --- 0.38419 0.42229 0.44100 0.46392 0.54524 Eigenvalues --- 0.57718 0.96215 1.019271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D80 D84 D91 1 0.50932 0.49300 -0.18274 0.17897 0.15829 D56 D59 D62 D86 D61 1 -0.15737 -0.13202 0.13136 -0.13067 0.12691 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00240 -0.00240 0.00001 -0.05619 2 R2 0.05441 -0.09832 0.00001 0.00051 3 R3 -0.03395 0.07758 -0.00002 0.00318 4 R4 0.00645 -0.00597 0.00000 0.00769 5 R5 0.02304 -0.01480 0.00000 0.01094 6 R6 -0.26081 0.50932 0.00000 0.01348 7 R7 -0.00257 0.01065 0.00000 0.01566 8 R8 -0.00143 0.00473 0.00000 0.01812 9 R9 0.00804 0.01810 0.00000 0.02205 10 R10 -0.00188 0.00555 0.00000 0.02306 11 R11 -0.00052 0.00833 0.00000 0.02785 12 R12 0.01631 0.00092 0.00001 0.02994 13 R13 0.00016 -0.00324 0.00000 0.03411 14 R14 0.00020 -0.00357 0.00001 0.03564 15 R15 0.33261 0.05290 0.00001 0.03668 16 R16 0.00644 -0.00471 0.00000 0.03905 17 R17 0.00459 -0.00778 -0.00001 0.04485 18 R18 0.00072 -0.00696 0.00000 0.04871 19 R19 0.05258 -0.12006 0.00000 0.04982 20 R20 -0.23363 0.49300 0.00000 0.05429 21 R21 -0.00240 -0.00292 0.00000 0.06226 22 R22 0.01127 -0.00862 0.00000 0.06564 23 R23 0.05699 -0.10744 0.00001 0.07150 24 R24 0.00323 -0.00482 0.00002 0.07463 25 R25 0.00456 -0.00674 0.00000 0.07616 26 R26 0.00073 -0.00683 0.00000 0.08032 27 A1 -0.00668 0.00523 -0.00001 0.08668 28 A2 0.02638 -0.03034 -0.00001 0.09200 29 A3 -0.01798 0.02434 0.00002 0.09427 30 A4 -0.01632 0.01637 0.00001 0.10363 31 A5 -0.04526 0.02370 0.00001 0.10703 32 A6 0.07860 -0.05488 -0.00001 0.11495 33 A7 0.00164 0.01452 0.00001 0.13092 34 A8 0.01248 -0.03638 0.00001 0.14639 35 A9 0.06243 -0.04920 0.00000 0.15746 36 A10 0.00587 -0.01299 0.00001 0.15926 37 A11 -0.00229 0.01192 -0.00002 0.19030 38 A12 -0.01354 0.01404 0.00003 0.21394 39 A13 0.00381 -0.01339 -0.00001 0.24993 40 A14 -0.00034 -0.00871 -0.00003 0.25109 41 A15 0.00753 0.00657 0.00006 0.26658 42 A16 0.00086 -0.01407 0.00005 0.27820 43 A17 0.02063 -0.00387 0.00000 0.29726 44 A18 -0.02303 0.01585 0.00001 0.30643 45 A19 -0.00147 -0.00155 0.00000 0.31325 46 A20 0.00866 -0.00094 0.00000 0.31439 47 A21 -0.00467 0.00333 0.00000 0.31537 48 A22 0.00843 -0.01156 0.00004 0.32205 49 A23 -0.08218 0.05971 0.00001 0.32702 50 A24 0.00441 -0.01105 0.00001 0.32792 51 A25 -0.00113 0.00456 -0.00002 0.32970 52 A26 -0.00331 0.00668 0.00004 0.33098 53 A27 -0.00009 0.01988 0.00000 0.34080 54 A28 -0.04876 0.02419 -0.00001 0.34097 55 A29 0.08437 -0.05050 0.00001 0.34737 56 A30 -0.01548 0.01143 0.00001 0.38419 57 A31 0.01777 -0.04807 -0.00001 0.42229 58 A32 0.06310 -0.04426 0.00012 0.44100 59 A33 -0.01970 0.02539 -0.00007 0.46392 60 A34 0.02722 -0.02796 -0.00006 0.54524 61 A35 -0.00552 0.00230 -0.00004 0.57718 62 A36 0.07780 -0.06480 -0.00001 0.96215 63 A37 0.10249 -0.09601 -0.00003 1.01927 64 A38 -0.00446 -0.00976 0.000001000.00000 65 A39 -0.02830 0.02225 0.000001000.00000 66 A40 -0.00861 0.01769 0.000001000.00000 67 A41 -0.05215 0.04626 0.000001000.00000 68 A42 0.01000 -0.01731 0.000001000.00000 69 A43 0.09744 -0.08079 0.000001000.00000 70 A44 0.06868 -0.06863 0.000001000.00000 71 A45 -0.05984 0.04363 0.000001000.00000 72 A46 -0.00855 0.01504 0.000001000.00000 73 A47 -0.02102 0.02546 0.000001000.00000 74 A48 -0.05663 0.05468 0.000001000.00000 75 A49 0.00438 -0.00981 0.000001000.00000 76 A50 -0.00110 0.00662 0.000001000.00000 77 A51 -0.00332 0.00350 0.000001000.00000 78 D1 0.00114 0.03344 0.000001000.00000 79 D2 0.17138 -0.12517 0.000001000.00000 80 D3 0.06048 -0.03944 0.000001000.00000 81 D4 -0.01289 0.04154 0.000001000.00000 82 D5 0.15735 -0.11707 0.000001000.00000 83 D6 0.04645 -0.03134 0.000001000.00000 84 D7 -0.03009 -0.00243 0.000001000.00000 85 D8 -0.01743 -0.00384 0.000001000.00000 86 D9 -0.01942 -0.00694 0.000001000.00000 87 D10 -0.00677 -0.00835 0.000001000.00000 88 D11 -0.11372 0.11195 0.000001000.00000 89 D12 -0.10714 0.09508 0.000001000.00000 90 D13 -0.10891 0.12313 0.000001000.00000 91 D14 0.05391 -0.04129 0.000001000.00000 92 D15 0.06049 -0.05816 0.000001000.00000 93 D16 0.05872 -0.03010 0.000001000.00000 94 D17 0.00699 0.02276 0.000001000.00000 95 D18 0.01357 0.00589 0.000001000.00000 96 D19 0.01180 0.03394 0.000001000.00000 97 D20 -0.03179 0.01651 0.000001000.00000 98 D21 -0.02836 0.01702 0.000001000.00000 99 D22 -0.01071 0.00625 0.000001000.00000 100 D23 -0.02709 0.01212 0.000001000.00000 101 D24 -0.02367 0.01263 0.000001000.00000 102 D25 -0.00602 0.00186 0.000001000.00000 103 D26 -0.01065 0.01088 0.000001000.00000 104 D27 -0.00723 0.01140 0.000001000.00000 105 D28 0.01043 0.00062 0.000001000.00000 106 D29 -0.06274 -0.00560 0.000001000.00000 107 D30 -0.05234 -0.01776 0.000001000.00000 108 D31 -0.05940 -0.00482 0.000001000.00000 109 D32 -0.06117 0.00788 0.000001000.00000 110 D33 -0.05078 -0.00428 0.000001000.00000 111 D34 -0.05784 0.00866 0.000001000.00000 112 D35 -0.06983 0.02532 0.000001000.00000 113 D36 -0.05944 0.01315 0.000001000.00000 114 D37 -0.06650 0.02610 0.000001000.00000 115 D38 -0.06012 -0.01798 0.000001000.00000 116 D39 -0.04906 -0.03761 0.000001000.00000 117 D40 -0.04202 -0.03788 0.000001000.00000 118 D41 0.01815 0.03820 0.000001000.00000 119 D42 0.19722 -0.11616 0.000001000.00000 120 D43 0.08212 -0.03870 0.000001000.00000 121 D44 0.02544 0.04664 0.000001000.00000 122 D45 0.20452 -0.10771 0.000001000.00000 123 D46 0.08942 -0.03026 0.000001000.00000 124 D47 0.02482 0.04726 0.000001000.00000 125 D48 0.20389 -0.10710 0.000001000.00000 126 D49 0.08879 -0.02964 0.000001000.00000 127 D50 -0.00540 -0.03073 0.000001000.00000 128 D51 -0.00180 -0.05083 0.000001000.00000 129 D52 0.00599 0.02821 0.000001000.00000 130 D53 0.00118 0.06081 0.000001000.00000 131 D54 0.16942 -0.06488 0.000001000.00000 132 D55 0.02638 -0.00965 0.000001000.00000 133 D56 0.18828 -0.15737 0.000001000.00000 134 D57 0.00276 0.02144 0.000001000.00000 135 D58 0.02187 0.01570 0.000001000.00000 136 D59 0.18377 -0.13202 0.000001000.00000 137 D60 -0.00175 0.04679 0.000001000.00000 138 D61 -0.16359 0.12691 0.000001000.00000 139 D62 -0.17959 0.13136 0.000001000.00000 140 D63 0.01917 -0.03523 0.000001000.00000 141 D64 0.00317 -0.03077 0.000001000.00000 142 D65 -0.03702 0.04615 0.000001000.00000 143 D66 -0.05302 0.05061 0.000001000.00000 144 D67 -0.00966 0.01481 0.000001000.00000 145 D68 0.01506 0.00265 0.000001000.00000 146 D69 0.01234 -0.00237 0.000001000.00000 147 D70 0.01041 0.01676 0.000001000.00000 148 D71 0.03513 0.00460 0.000001000.00000 149 D72 0.03241 -0.00041 0.000001000.00000 150 D73 0.01347 0.00717 0.000001000.00000 151 D74 0.03819 -0.00499 0.000001000.00000 152 D75 0.03547 -0.01001 0.000001000.00000 153 D76 -0.00334 -0.01257 0.000001000.00000 154 D77 0.10565 -0.11309 0.000001000.00000 155 D78 -0.08133 0.06564 0.000001000.00000 156 D79 0.07893 -0.08223 0.000001000.00000 157 D80 0.18792 -0.18274 0.000001000.00000 158 D81 0.00093 -0.00401 0.000001000.00000 159 D82 -0.11094 0.10075 0.000001000.00000 160 D83 -0.00195 0.00023 0.000001000.00000 161 D84 -0.18894 0.17897 0.000001000.00000 162 D85 -0.15821 0.06827 0.000001000.00000 163 D86 0.05060 -0.13067 0.000001000.00000 164 D87 -0.04013 0.02706 0.000001000.00000 165 D88 -0.03409 -0.01412 0.000001000.00000 166 D89 -0.00433 -0.01466 0.000001000.00000 167 D90 0.00171 -0.05583 0.000001000.00000 168 D91 -0.19206 0.15829 0.000001000.00000 169 D92 -0.18602 0.11711 0.000001000.00000 RFO step: Lambda0=6.811506775D-10 Lambda=-3.44040716D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00153064 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R2 2.63230 0.00007 0.00000 -0.00003 -0.00003 2.63228 R3 2.64055 -0.00008 0.00000 -0.00001 0.00000 2.64055 R4 2.08313 0.00001 0.00000 -0.00001 -0.00001 2.08313 R5 2.81668 -0.00003 0.00000 -0.00001 -0.00001 2.81667 R6 4.08772 -0.00001 0.00000 0.00049 0.00049 4.08821 R7 2.12808 0.00000 0.00000 0.00001 0.00001 2.12809 R8 2.12107 0.00000 0.00000 -0.00001 -0.00001 2.12107 R9 2.87796 0.00000 0.00000 0.00002 0.00002 2.87798 R10 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R11 2.12105 0.00001 0.00000 -0.00003 -0.00003 2.12102 R12 2.81670 0.00002 0.00000 0.00000 0.00000 2.81670 R13 2.66264 -0.00002 0.00000 0.00000 0.00000 2.66265 R14 2.66249 -0.00002 0.00000 -0.00004 -0.00004 2.66245 R15 4.22083 -0.00002 0.00000 -0.00242 -0.00242 4.21841 R16 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 R17 2.81400 0.00003 0.00000 0.00001 0.00001 2.81401 R18 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30653 R19 2.63267 -0.00008 0.00000 -0.00004 -0.00004 2.63263 R20 4.08511 0.00001 0.00000 -0.00058 -0.00058 4.08452 R21 2.07992 -0.00002 0.00000 -0.00002 -0.00002 2.07990 R22 2.06527 0.00000 0.00000 0.00000 0.00000 2.06528 R23 2.66176 -0.00008 0.00000 -0.00005 -0.00005 2.66171 R24 2.06540 -0.00001 0.00000 0.00003 0.00003 2.06543 R25 2.81436 0.00002 0.00000 0.00000 0.00000 2.81436 R26 2.30655 -0.00002 0.00000 -0.00001 -0.00001 2.30654 A1 2.10716 0.00001 0.00000 0.00004 0.00004 2.10720 A2 2.10015 -0.00001 0.00000 -0.00002 -0.00002 2.10013 A3 2.06326 0.00000 0.00000 0.00002 0.00002 2.06328 A4 2.09394 0.00001 0.00000 0.00013 0.00013 2.09407 A5 2.09289 0.00000 0.00000 0.00022 0.00022 2.09311 A6 1.68861 -0.00001 0.00000 -0.00037 -0.00037 1.68823 A7 2.02929 -0.00001 0.00000 -0.00013 -0.00013 2.02916 A8 1.71100 0.00000 0.00000 -0.00003 -0.00003 1.71097 A9 1.65502 0.00001 0.00000 -0.00015 -0.00016 1.65487 A10 1.87540 0.00000 0.00000 0.00000 0.00000 1.87540 A11 1.92147 0.00000 0.00000 -0.00006 -0.00006 1.92141 A12 1.98196 -0.00002 0.00000 0.00008 0.00008 1.98205 A13 1.85770 0.00000 0.00000 0.00002 0.00002 1.85772 A14 1.90370 0.00001 0.00000 -0.00008 -0.00008 1.90361 A15 1.91890 0.00001 0.00000 0.00003 0.00003 1.91893 A16 1.90372 0.00001 0.00000 -0.00005 -0.00005 1.90367 A17 1.91884 0.00000 0.00000 0.00013 0.00013 1.91897 A18 1.98207 0.00000 0.00000 -0.00009 -0.00009 1.98197 A19 1.85771 0.00000 0.00000 0.00006 0.00007 1.85777 A20 1.87551 -0.00001 0.00000 0.00001 0.00001 1.87552 A21 1.92129 0.00001 0.00000 -0.00005 -0.00005 1.92124 A22 1.88444 -0.00005 0.00000 -0.00001 -0.00001 1.88443 A23 1.74470 -0.00001 0.00000 -0.00007 -0.00007 1.74463 A24 1.90260 0.00004 0.00000 0.00002 0.00002 1.90263 A25 2.02842 -0.00003 0.00000 -0.00004 -0.00004 2.02839 A26 2.35212 -0.00001 0.00000 0.00001 0.00001 2.35213 A27 2.02886 0.00000 0.00000 0.00016 0.00016 2.02902 A28 2.09308 0.00001 0.00000 -0.00020 -0.00020 2.09289 A29 1.65579 -0.00001 0.00000 -0.00034 -0.00034 1.65544 A30 2.09393 -0.00001 0.00000 -0.00008 -0.00008 2.09385 A31 1.71116 0.00000 0.00000 -0.00019 -0.00019 1.71097 A32 1.68835 0.00001 0.00000 0.00079 0.00079 1.68914 A33 2.06324 0.00001 0.00000 -0.00001 -0.00001 2.06323 A34 2.10015 -0.00001 0.00000 -0.00001 -0.00001 2.10014 A35 2.10714 -0.00001 0.00000 0.00004 0.00004 2.10718 A36 1.74450 0.00001 0.00000 0.00109 0.00109 1.74559 A37 1.54660 0.00000 0.00000 -0.00042 -0.00042 1.54618 A38 1.87774 0.00000 0.00000 -0.00028 -0.00028 1.87746 A39 2.10353 0.00001 0.00000 -0.00022 -0.00022 2.10330 A40 1.86766 -0.00002 0.00000 -0.00003 -0.00003 1.86762 A41 2.20182 0.00001 0.00000 0.00012 0.00012 2.20194 A42 1.87738 0.00001 0.00000 0.00030 0.00030 1.87768 A43 1.54707 0.00000 0.00000 0.00073 0.00073 1.54780 A44 1.74666 -0.00001 0.00000 -0.00096 -0.00095 1.74570 A45 2.20181 0.00000 0.00000 -0.00026 -0.00026 2.20155 A46 1.86734 0.00000 0.00000 0.00003 0.00003 1.86738 A47 2.10277 0.00001 0.00000 0.00012 0.00012 2.10289 A48 1.82319 0.00001 0.00000 0.00116 0.00116 1.82435 A49 1.90268 0.00003 0.00000 -0.00001 -0.00001 1.90267 A50 2.02853 -0.00003 0.00000 0.00004 0.00004 2.02857 A51 2.35194 0.00000 0.00000 -0.00003 -0.00003 2.35191 D1 0.01894 0.00000 0.00000 0.00037 0.00037 0.01931 D2 -2.72325 0.00000 0.00000 -0.00022 -0.00022 -2.72348 D3 1.82254 0.00000 0.00000 0.00013 0.00013 1.82267 D4 -2.95317 0.00001 0.00000 0.00008 0.00008 -2.95308 D5 0.58783 0.00001 0.00000 -0.00051 -0.00051 0.58732 D6 -1.14957 0.00000 0.00000 -0.00015 -0.00015 -1.14972 D7 -2.97212 0.00000 0.00000 -0.00032 -0.00032 -2.97245 D8 0.00046 0.00000 0.00000 -0.00018 -0.00018 0.00028 D9 0.00069 0.00000 0.00000 -0.00003 -0.00003 0.00066 D10 2.97327 0.00000 0.00000 0.00011 0.00011 2.97339 D11 1.54324 0.00001 0.00000 0.00149 0.00149 1.54473 D12 -2.72370 0.00001 0.00000 0.00148 0.00148 -2.72222 D13 -0.56365 0.00001 0.00000 0.00154 0.00154 -0.56211 D14 -1.21325 0.00000 0.00000 0.00086 0.00086 -1.21239 D15 0.80300 0.00000 0.00000 0.00086 0.00086 0.80385 D16 2.96304 0.00000 0.00000 0.00092 0.00092 2.96396 D17 -2.98343 0.00000 0.00000 0.00100 0.00100 -2.98242 D18 -0.96718 0.00000 0.00000 0.00099 0.00099 -0.96618 D19 1.19287 0.00000 0.00000 0.00106 0.00106 1.19392 D20 -0.94497 0.00000 0.00000 0.00194 0.00194 -0.94303 D21 -3.05276 -0.00001 0.00000 0.00217 0.00217 -3.05059 D22 1.00179 -0.00001 0.00000 0.00226 0.00226 1.00405 D23 1.17829 0.00001 0.00000 0.00198 0.00198 1.18027 D24 -0.92950 0.00000 0.00000 0.00221 0.00221 -0.92730 D25 3.12505 0.00000 0.00000 0.00230 0.00230 3.12735 D26 -3.05556 0.00000 0.00000 0.00181 0.00181 -3.05375 D27 1.11984 -0.00001 0.00000 0.00203 0.00203 1.12187 D28 -1.10879 -0.00001 0.00000 0.00213 0.00213 -1.10667 D29 2.09300 0.00000 0.00000 -0.00200 -0.00200 2.09100 D30 -2.15935 0.00000 0.00000 -0.00188 -0.00188 -2.16122 D31 0.00190 0.00000 0.00000 -0.00191 -0.00191 -0.00002 D32 0.00211 0.00000 0.00000 -0.00199 -0.00199 0.00012 D33 2.03295 0.00000 0.00000 -0.00187 -0.00187 2.03108 D34 -2.08899 0.00001 0.00000 -0.00191 -0.00191 -2.09090 D35 -2.02875 -0.00001 0.00000 -0.00199 -0.00199 -2.03073 D36 0.00209 -0.00001 0.00000 -0.00186 -0.00186 0.00023 D37 2.16334 0.00000 0.00000 -0.00190 -0.00190 2.16144 D38 1.60878 -0.00001 0.00000 -0.00201 -0.00201 1.60678 D39 -2.61487 0.00000 0.00000 -0.00196 -0.00196 -2.61683 D40 -0.58744 -0.00001 0.00000 -0.00194 -0.00194 -0.58938 D41 -2.96652 0.00000 0.00000 0.00118 0.00118 -2.96534 D42 0.56087 0.00000 0.00000 0.00150 0.00150 0.56237 D43 -1.19585 0.00000 0.00000 0.00082 0.00082 -1.19503 D44 1.20961 0.00000 0.00000 0.00130 0.00130 1.21091 D45 -1.54618 0.00000 0.00000 0.00161 0.00161 -1.54457 D46 2.98028 0.00000 0.00000 0.00093 0.00093 2.98122 D47 -0.80661 0.00000 0.00000 0.00124 0.00124 -0.80537 D48 2.72078 0.00000 0.00000 0.00156 0.00156 2.72234 D49 0.96406 0.00000 0.00000 0.00088 0.00088 0.96494 D50 0.00939 0.00000 0.00000 -0.00031 -0.00031 0.00908 D51 -3.12405 0.00000 0.00000 -0.00012 -0.00012 -3.12417 D52 -0.00907 0.00000 0.00000 -0.00009 -0.00009 -0.00916 D53 3.12444 0.00000 0.00000 -0.00008 -0.00008 3.12436 D54 -0.35487 0.00000 0.00000 0.00357 0.00357 -0.35129 D55 1.94852 0.00000 0.00000 0.00073 0.00072 1.94924 D56 -2.68885 0.00000 0.00000 0.00083 0.00083 -2.68802 D57 -0.00611 0.00000 0.00000 0.00061 0.00061 -0.00550 D58 -1.20337 0.00000 0.00000 0.00049 0.00049 -1.20288 D59 0.44244 0.00001 0.00000 0.00060 0.00060 0.44304 D60 3.12519 0.00000 0.00000 0.00037 0.00037 3.12556 D61 -0.58783 0.00000 0.00000 -0.00047 -0.00047 -0.58829 D62 2.72348 0.00000 0.00000 -0.00061 -0.00061 2.72287 D63 2.95399 0.00000 0.00000 -0.00019 -0.00019 2.95379 D64 -0.01789 0.00000 0.00000 -0.00033 -0.00033 -0.01823 D65 1.15036 -0.00001 0.00000 -0.00044 -0.00044 1.14992 D66 -1.82152 -0.00001 0.00000 -0.00058 -0.00058 -1.82210 D67 1.10448 0.00001 0.00000 0.00233 0.00233 1.10681 D68 -1.12425 0.00001 0.00000 0.00227 0.00227 -1.12198 D69 3.05166 0.00001 0.00000 0.00207 0.00207 3.05374 D70 -3.12963 0.00001 0.00000 0.00240 0.00240 -3.12723 D71 0.92483 0.00001 0.00000 0.00233 0.00233 0.92716 D72 -1.18244 0.00000 0.00000 0.00214 0.00214 -1.18030 D73 -1.00641 0.00000 0.00000 0.00246 0.00246 -1.00394 D74 3.04805 0.00000 0.00000 0.00240 0.00240 3.05045 D75 0.94078 -0.00001 0.00000 0.00221 0.00221 0.94298 D76 0.00266 -0.00001 0.00000 -0.00267 -0.00267 -0.00001 D77 1.77531 -0.00001 0.00000 -0.00158 -0.00158 1.77373 D78 -1.86092 -0.00001 0.00000 -0.00174 -0.00174 -1.86266 D79 1.86409 -0.00001 0.00000 -0.00158 -0.00158 1.86252 D80 -2.64644 -0.00001 0.00000 -0.00049 -0.00049 -2.64693 D81 0.00051 0.00000 0.00000 -0.00064 -0.00064 -0.00013 D82 -1.76967 -0.00001 0.00000 -0.00194 -0.00194 -1.77161 D83 0.00299 -0.00001 0.00000 -0.00085 -0.00085 0.00214 D84 2.64994 -0.00001 0.00000 -0.00100 -0.00100 2.64894 D85 -1.25659 0.00000 0.00000 -0.00263 -0.00263 -1.25922 D86 2.43983 0.00000 0.00000 -0.00242 -0.00242 2.43741 D87 -1.94976 0.00000 0.00000 0.00052 0.00052 -1.94924 D88 1.20205 0.00000 0.00000 0.00050 0.00050 1.20255 D89 0.00524 0.00000 0.00000 0.00048 0.00048 0.00572 D90 -3.12614 0.00000 0.00000 0.00046 0.00046 -3.12568 D91 2.68592 0.00000 0.00000 0.00020 0.00020 2.68613 D92 -0.44545 0.00000 0.00000 0.00019 0.00019 -0.44527 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006557 0.001800 NO RMS Displacement 0.001531 0.001200 NO Predicted change in Energy=-1.718113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211460 -0.640061 0.329082 2 1 0 -2.148692 -1.191889 0.497857 3 6 0 -0.066321 -1.299770 -0.111059 4 1 0 -0.097546 -2.383261 -0.311646 5 6 0 1.278468 -0.718220 0.162773 6 1 0 1.616125 -1.105266 1.164952 7 1 0 2.021580 -1.094180 -0.589735 8 6 0 1.289630 0.804490 0.187988 9 1 0 1.632786 1.153204 1.202271 10 8 0 -2.327852 0.118941 -2.696762 11 1 0 2.038154 1.194261 -0.551986 12 1 0 -0.061861 2.504449 -0.229409 13 6 0 -1.531531 -1.029802 -2.519058 14 6 0 -0.046478 1.414339 -0.066148 15 6 0 -1.201196 0.757022 0.352623 16 1 0 -2.130207 1.316560 0.540391 17 6 0 -0.148488 -0.610553 -2.160076 18 1 0 0.703187 -1.257947 -2.383587 19 6 0 -0.138135 0.797716 -2.135733 20 1 0 0.722867 1.439597 -2.338866 21 6 0 -1.515010 1.249113 -2.479912 22 8 0 -2.054582 2.335574 -2.615009 23 8 0 -2.086949 -2.102907 -2.691506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100637 0.000000 3 C 1.392940 2.172253 0.000000 4 H 2.165660 2.506364 1.102345 0.000000 5 C 2.496700 3.475927 1.490517 2.211527 0.000000 6 H 2.985018 3.824443 2.120533 2.598130 1.126135 7 H 3.391607 4.310867 2.151913 2.495949 1.122421 8 C 2.891727 3.987932 2.521099 3.512214 1.522960 9 H 3.473902 4.505023 3.260196 4.218125 2.169868 10 O 3.313328 3.457739 3.716601 4.113886 4.677961 11 H 3.834190 4.932095 3.292935 4.173445 2.178437 12 H 3.394324 4.306587 3.806062 4.888532 3.512248 13 C 2.892446 3.083656 2.831640 2.959870 3.896844 14 C 2.394567 3.395560 2.714553 3.805870 2.521051 15 C 1.397318 2.171887 2.394438 3.394211 2.891560 16 H 2.171891 2.508878 3.395466 4.306547 3.987730 17 C 2.706786 3.376888 2.163387 2.561598 2.728264 18 H 3.377311 4.054663 2.399641 2.490070 2.665747 19 C 3.048695 3.864798 2.916146 3.667091 3.096443 20 H 3.896735 4.818461 3.618021 4.404196 3.350084 21 C 3.398760 3.902199 3.769214 4.461471 4.319457 22 O 4.270003 4.705506 4.841350 5.603827 5.305747 23 O 3.468479 3.317499 3.374414 3.114491 4.624964 6 7 8 9 10 6 H 0.000000 7 H 1.800956 0.000000 8 C 2.169845 2.178429 0.000000 9 H 2.258840 2.900548 1.126111 0.000000 10 O 5.653890 4.982849 4.677386 5.653212 0.000000 11 H 2.900657 2.288813 1.122396 1.800951 4.981805 12 H 4.217810 4.173810 2.211472 2.597575 4.112565 13 C 4.846170 4.043640 4.318759 5.350393 1.409013 14 C 3.260102 3.292974 1.490531 2.120614 3.715219 15 C 3.473513 3.834224 2.496712 2.985015 3.312891 16 H 4.504478 4.932158 3.475872 3.824250 3.457240 17 C 3.796632 2.721959 3.095794 4.193943 2.360047 18 H 3.667274 2.232238 3.348219 4.419976 3.343814 19 C 4.194436 3.260943 2.727314 3.795366 2.360159 20 H 4.421649 3.341577 2.666378 3.667373 3.343517 21 C 5.350901 4.644487 3.896330 4.845234 1.408909 22 O 6.292978 5.699126 4.624366 5.437491 2.234910 23 O 5.438778 4.723873 5.305255 6.292867 2.234876 11 12 13 14 15 11 H 0.000000 12 H 2.496139 0.000000 13 C 4.643111 4.460197 0.000000 14 C 2.151781 1.102375 3.767755 0.000000 15 C 3.391590 2.165721 3.398296 1.393130 0.000000 16 H 4.310856 2.506337 3.901802 2.172413 1.100637 17 C 3.259557 3.665818 1.489109 2.914641 3.048297 18 H 3.339196 4.402432 2.250414 3.615748 3.895333 19 C 2.720613 2.559850 2.329874 2.161437 2.706229 20 H 2.232288 2.489883 3.348539 2.399537 3.378171 21 C 4.042881 2.958425 2.279312 2.830220 2.892039 22 O 4.723256 3.112964 3.407132 3.373106 3.467987 23 O 5.697836 5.602734 1.220566 4.840149 4.269715 16 17 18 19 20 16 H 0.000000 17 C 3.864388 0.000000 18 H 4.817245 1.092898 0.000000 19 C 3.376269 1.408517 2.234950 0.000000 20 H 4.055279 2.234802 2.697987 1.092977 0.000000 21 C 3.083058 2.329815 3.348885 1.489297 2.250394 22 O 3.316723 3.538336 4.535663 2.503494 2.931425 23 O 4.705292 2.503431 2.931489 3.538414 4.535279 21 22 23 21 C 0.000000 22 O 1.220568 0.000000 23 O 3.407040 4.439258 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846550 0.698717 1.436127 2 1 0 -0.349844 1.254669 2.245820 3 6 0 -1.304438 1.357185 0.297250 4 1 0 -1.154560 2.444182 0.191714 5 6 0 -2.402176 0.760778 -0.515715 6 1 0 -3.377054 1.127895 -0.087909 7 1 0 -2.353389 1.143996 -1.569561 8 6 0 -2.401103 -0.762182 -0.516109 9 1 0 -3.375475 -1.130944 -0.088627 10 8 0 2.154821 0.000550 0.218556 11 1 0 -2.351532 -1.144815 -1.570104 12 1 0 -1.151979 -2.444350 0.191427 13 6 0 1.466605 1.139962 -0.243415 14 6 0 -1.302465 -1.357367 0.296562 15 6 0 -0.845881 -0.698602 1.436022 16 1 0 -0.348877 -1.254208 2.245768 17 6 0 0.277280 0.704066 -1.026324 18 1 0 -0.142793 1.348718 -1.802461 19 6 0 0.277496 -0.704451 -1.026023 20 1 0 -0.140867 -1.349268 -1.803057 21 6 0 1.467295 -1.139350 -0.242921 22 8 0 1.949978 -2.219179 0.058360 23 8 0 1.948952 2.220078 0.057368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577406 0.8581141 0.6509566 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6209464835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000467 0.000044 -0.000105 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515046230719E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040390 0.000111770 0.000045063 2 1 -0.000000376 0.000008262 -0.000006422 3 6 0.000060883 0.000006934 -0.000083085 4 1 0.000001142 -0.000007212 0.000006857 5 6 -0.000000285 -0.000009497 0.000017971 6 1 0.000001337 -0.000011955 -0.000007826 7 1 -0.000006870 -0.000002297 -0.000005909 8 6 -0.000002102 -0.000009314 0.000006947 9 1 0.000001361 0.000010119 0.000000023 10 8 -0.000053114 -0.000005857 -0.000002748 11 1 0.000019085 0.000000903 -0.000010170 12 1 -0.000002783 0.000002074 0.000005214 13 6 -0.000011400 0.000036842 -0.000026307 14 6 -0.000037067 -0.000000933 0.000033814 15 6 0.000012523 -0.000055748 -0.000017758 16 1 0.000006632 -0.000005861 -0.000010955 17 6 0.000047212 0.000000317 0.000060736 18 1 0.000012973 0.000008510 -0.000005319 19 6 -0.000003133 -0.000036952 -0.000058240 20 1 0.000001571 -0.000011598 0.000048177 21 6 0.000014230 -0.000016105 0.000001600 22 8 -0.000010972 -0.000014924 -0.000001737 23 8 -0.000010457 0.000002522 0.000010075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111770 RMS 0.000028042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078505 RMS 0.000012861 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 16 24 25 26 29 31 33 34 35 36 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05553 0.00103 0.00401 0.00835 0.01160 Eigenvalues --- 0.01330 0.01600 0.01788 0.02213 0.02303 Eigenvalues --- 0.02694 0.02814 0.03389 0.03544 0.03560 Eigenvalues --- 0.03903 0.04454 0.04860 0.04911 0.05356 Eigenvalues --- 0.06188 0.06559 0.07146 0.07417 0.07604 Eigenvalues --- 0.07939 0.08468 0.09094 0.09435 0.10360 Eigenvalues --- 0.10690 0.11491 0.13093 0.14626 0.15746 Eigenvalues --- 0.15925 0.19052 0.21395 0.24990 0.25113 Eigenvalues --- 0.26743 0.27865 0.29719 0.30639 0.31327 Eigenvalues --- 0.31440 0.31537 0.32242 0.32704 0.32795 Eigenvalues --- 0.32978 0.33133 0.34082 0.34098 0.34763 Eigenvalues --- 0.38459 0.42222 0.44297 0.46930 0.54666 Eigenvalues --- 0.57751 0.96216 1.019721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R20 D80 D84 D91 1 0.51192 0.49298 -0.18023 0.16922 0.15156 D56 D62 D2 D61 D42 1 -0.14354 0.13326 -0.13248 0.13238 -0.12735 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00240 -0.00273 -0.00001 -0.05553 2 R2 0.05446 -0.09686 0.00000 0.00103 3 R3 -0.03395 0.07523 0.00001 0.00401 4 R4 0.00645 -0.00583 -0.00001 0.00835 5 R5 0.02312 -0.01396 -0.00001 0.01160 6 R6 -0.26113 0.51192 0.00001 0.01330 7 R7 -0.00258 0.01075 -0.00001 0.01600 8 R8 -0.00143 0.00491 -0.00001 0.01788 9 R9 0.00802 0.01773 0.00000 0.02213 10 R10 -0.00189 0.00590 0.00001 0.02303 11 R11 -0.00047 0.00975 0.00002 0.02694 12 R12 0.01626 0.00382 -0.00001 0.02814 13 R13 0.00016 -0.00284 0.00000 0.03389 14 R14 0.00019 -0.00260 0.00001 0.03544 15 R15 0.33253 0.03102 0.00001 0.03560 16 R16 0.00645 -0.00421 0.00000 0.03903 17 R17 0.00462 -0.00444 -0.00001 0.04454 18 R18 0.00072 -0.00648 0.00000 0.04860 19 R19 0.05264 -0.12062 -0.00001 0.04911 20 R20 -0.23397 0.49298 -0.00001 0.05356 21 R21 -0.00240 -0.00303 0.00001 0.06188 22 R22 0.01129 -0.00811 0.00000 0.06559 23 R23 0.05704 -0.10788 0.00000 0.07146 24 R24 0.00325 -0.00490 0.00003 0.07417 25 R25 0.00457 -0.00438 0.00001 0.07604 26 R26 0.00073 -0.00656 -0.00002 0.07939 27 A1 -0.00668 0.00532 -0.00003 0.08468 28 A2 0.02641 -0.03127 -0.00001 0.09094 29 A3 -0.01800 0.02460 0.00002 0.09435 30 A4 -0.01630 0.01800 0.00001 0.10360 31 A5 -0.04524 0.02421 0.00001 0.10690 32 A6 0.07861 -0.05777 -0.00001 0.11491 33 A7 0.00166 0.01269 0.00001 0.13093 34 A8 0.01257 -0.03367 0.00001 0.14626 35 A9 0.06243 -0.05003 0.00000 0.15746 36 A10 0.00588 -0.01314 0.00000 0.15925 37 A11 -0.00230 0.01036 -0.00001 0.19052 38 A12 -0.01355 0.01437 0.00003 0.21395 39 A13 0.00382 -0.01366 -0.00001 0.24990 40 A14 -0.00033 -0.00723 -0.00002 0.25113 41 A15 0.00753 0.00672 0.00005 0.26743 42 A16 0.00086 -0.01109 0.00004 0.27865 43 A17 0.02068 -0.00741 -0.00001 0.29719 44 A18 -0.02307 0.01583 -0.00001 0.30639 45 A19 -0.00146 -0.00275 0.00000 0.31327 46 A20 0.00870 -0.00175 0.00000 0.31440 47 A21 -0.00472 0.00592 0.00000 0.31537 48 A22 0.00844 -0.01314 0.00003 0.32242 49 A23 -0.08225 0.06581 0.00001 0.32704 50 A24 0.00442 -0.00987 0.00001 0.32795 51 A25 -0.00113 0.00354 -0.00001 0.32978 52 A26 -0.00333 0.00657 0.00003 0.33133 53 A27 -0.00010 0.01986 0.00000 0.34082 54 A28 -0.04879 0.02646 -0.00001 0.34098 55 A29 0.08433 -0.05581 0.00001 0.34763 56 A30 -0.01552 0.00908 -0.00001 0.38459 57 A31 0.01790 -0.04248 0.00001 0.42222 58 A32 0.06310 -0.04412 0.00010 0.44297 59 A33 -0.01971 0.02680 -0.00003 0.46930 60 A34 0.02724 -0.02875 -0.00004 0.54666 61 A35 -0.00552 0.00223 -0.00002 0.57751 62 A36 0.07782 -0.06344 -0.00001 0.96216 63 A37 0.10251 -0.09563 -0.00001 1.01972 64 A38 -0.00444 -0.00823 0.000001000.00000 65 A39 -0.02835 0.02054 0.000001000.00000 66 A40 -0.00864 0.01722 0.000001000.00000 67 A41 -0.05216 0.04686 0.000001000.00000 68 A42 0.01001 -0.01845 0.000001000.00000 69 A43 0.09745 -0.07850 0.000001000.00000 70 A44 0.06876 -0.06331 0.000001000.00000 71 A45 -0.05995 0.04535 0.000001000.00000 72 A46 -0.00854 0.01455 0.000001000.00000 73 A47 -0.02099 0.02096 0.000001000.00000 74 A48 -0.05701 0.05276 0.000001000.00000 75 A49 0.00438 -0.00834 0.000001000.00000 76 A50 -0.00110 0.00519 0.000001000.00000 77 A51 -0.00333 0.00347 0.000001000.00000 78 D1 0.00109 0.02693 0.000001000.00000 79 D2 0.17150 -0.13248 0.000001000.00000 80 D3 0.06055 -0.04413 0.000001000.00000 81 D4 -0.01301 0.03891 0.000001000.00000 82 D5 0.15741 -0.12050 0.000001000.00000 83 D6 0.04646 -0.03214 0.000001000.00000 84 D7 -0.03013 0.00318 0.000001000.00000 85 D8 -0.01740 0.00540 0.000001000.00000 86 D9 -0.01941 -0.00510 0.000001000.00000 87 D10 -0.00667 -0.00288 0.000001000.00000 88 D11 -0.11389 0.11161 0.000001000.00000 89 D12 -0.10729 0.09352 0.000001000.00000 90 D13 -0.10908 0.12083 0.000001000.00000 91 D14 0.05388 -0.04312 0.000001000.00000 92 D15 0.06048 -0.06121 0.000001000.00000 93 D16 0.05868 -0.03390 0.000001000.00000 94 D17 0.00688 0.01862 0.000001000.00000 95 D18 0.01347 0.00053 0.000001000.00000 96 D19 0.01168 0.02784 0.000001000.00000 97 D20 -0.03195 0.01800 0.000001000.00000 98 D21 -0.02859 0.02018 0.000001000.00000 99 D22 -0.01088 0.00823 0.000001000.00000 100 D23 -0.02723 0.01525 0.000001000.00000 101 D24 -0.02388 0.01744 0.000001000.00000 102 D25 -0.00617 0.00548 0.000001000.00000 103 D26 -0.01078 0.01245 0.000001000.00000 104 D27 -0.00742 0.01463 0.000001000.00000 105 D28 0.01029 0.00268 0.000001000.00000 106 D29 -0.06251 0.00449 0.000001000.00000 107 D30 -0.05207 -0.00941 0.000001000.00000 108 D31 -0.05920 0.00421 0.000001000.00000 109 D32 -0.06096 0.01691 0.000001000.00000 110 D33 -0.05052 0.00301 0.000001000.00000 111 D34 -0.05765 0.01664 0.000001000.00000 112 D35 -0.06963 0.03373 0.000001000.00000 113 D36 -0.05919 0.01984 0.000001000.00000 114 D37 -0.06632 0.03346 0.000001000.00000 115 D38 -0.05992 -0.01101 0.000001000.00000 116 D39 -0.04882 -0.02964 0.000001000.00000 117 D40 -0.04176 -0.03021 0.000001000.00000 118 D41 0.01791 0.02605 0.000001000.00000 119 D42 0.19705 -0.12735 0.000001000.00000 120 D43 0.08201 -0.04732 0.000001000.00000 121 D44 0.02521 0.03131 0.000001000.00000 122 D45 0.20435 -0.12209 0.000001000.00000 123 D46 0.08930 -0.04205 0.000001000.00000 124 D47 0.02458 0.03245 0.000001000.00000 125 D48 0.20372 -0.12095 0.000001000.00000 126 D49 0.08867 -0.04092 0.000001000.00000 127 D50 -0.00539 -0.04224 0.000001000.00000 128 D51 -0.00182 -0.06690 0.000001000.00000 129 D52 0.00600 0.03612 0.000001000.00000 130 D53 0.00118 0.06993 0.000001000.00000 131 D54 0.16905 -0.07452 0.000001000.00000 132 D55 0.02640 0.00325 0.000001000.00000 133 D56 0.18828 -0.14354 0.000001000.00000 134 D57 0.00273 0.03229 0.000001000.00000 135 D58 0.02190 0.03436 0.000001000.00000 136 D59 0.18379 -0.11243 0.000001000.00000 137 D60 -0.00176 0.06340 0.000001000.00000 138 D61 -0.16353 0.13238 0.000001000.00000 139 D62 -0.17961 0.13326 0.000001000.00000 140 D63 0.01926 -0.02931 0.000001000.00000 141 D64 0.00319 -0.02843 0.000001000.00000 142 D65 -0.03707 0.04599 0.000001000.00000 143 D66 -0.05314 0.04687 0.000001000.00000 144 D67 -0.00979 0.01882 0.000001000.00000 145 D68 0.01495 0.00427 0.000001000.00000 146 D69 0.01224 0.00295 0.000001000.00000 147 D70 0.01024 0.02066 0.000001000.00000 148 D71 0.03498 0.00611 0.000001000.00000 149 D72 0.03227 0.00479 0.000001000.00000 150 D73 0.01332 0.00988 0.000001000.00000 151 D74 0.03806 -0.00466 0.000001000.00000 152 D75 0.03535 -0.00599 0.000001000.00000 153 D76 -0.00323 -0.01500 0.000001000.00000 154 D77 0.10569 -0.11254 0.000001000.00000 155 D78 -0.08131 0.05790 0.000001000.00000 156 D79 0.07906 -0.08269 0.000001000.00000 157 D80 0.18797 -0.18023 0.000001000.00000 158 D81 0.00097 -0.00979 0.000001000.00000 159 D82 -0.11090 0.09632 0.000001000.00000 160 D83 -0.00198 -0.00122 0.000001000.00000 161 D84 -0.18898 0.16922 0.000001000.00000 162 D85 -0.15805 0.07312 0.000001000.00000 163 D86 0.05081 -0.11785 0.000001000.00000 164 D87 -0.04019 0.02523 0.000001000.00000 165 D88 -0.03414 -0.01748 0.000001000.00000 166 D89 -0.00437 -0.01574 0.000001000.00000 167 D90 0.00169 -0.05844 0.000001000.00000 168 D91 -0.19221 0.15156 0.000001000.00000 169 D92 -0.18615 0.10885 0.000001000.00000 RFO step: Lambda0=1.401473274D-09 Lambda=-1.87201311D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030004 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 0.00000 0.00000 -0.00002 -0.00002 2.07989 R2 2.63228 0.00006 0.00000 0.00016 0.00016 2.63244 R3 2.64055 -0.00008 0.00000 -0.00017 -0.00017 2.64038 R4 2.08313 0.00001 0.00000 0.00002 0.00002 2.08315 R5 2.81667 -0.00002 0.00000 -0.00005 -0.00005 2.81662 R6 4.08821 -0.00004 0.00000 -0.00061 -0.00061 4.08760 R7 2.12809 0.00000 0.00000 -0.00001 -0.00001 2.12808 R8 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 R9 2.87798 0.00000 0.00000 0.00005 0.00005 2.87803 R10 2.12804 0.00000 0.00000 0.00003 0.00003 2.12807 R11 2.12102 0.00001 0.00000 0.00003 0.00003 2.12106 R12 2.81670 0.00002 0.00000 0.00009 0.00009 2.81679 R13 2.66265 -0.00001 0.00000 -0.00001 -0.00001 2.66264 R14 2.66245 0.00000 0.00000 0.00003 0.00003 2.66248 R15 4.21841 0.00000 0.00000 0.00135 0.00135 4.21977 R16 2.08319 0.00000 0.00000 0.00001 0.00001 2.08319 R17 2.81401 0.00004 0.00000 0.00017 0.00017 2.81418 R18 2.30653 0.00000 0.00000 0.00001 0.00001 2.30655 R19 2.63263 -0.00003 0.00000 -0.00009 -0.00009 2.63255 R20 4.08452 0.00001 0.00000 0.00051 0.00051 4.08503 R21 2.07990 -0.00001 0.00000 -0.00002 -0.00002 2.07988 R22 2.06528 0.00001 0.00000 0.00003 0.00003 2.06530 R23 2.66171 -0.00004 0.00000 -0.00010 -0.00010 2.66161 R24 2.06543 -0.00001 0.00000 -0.00003 -0.00003 2.06539 R25 2.81436 0.00002 0.00000 0.00007 0.00007 2.81444 R26 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 A1 2.10720 0.00000 0.00000 -0.00003 -0.00003 2.10717 A2 2.10013 -0.00001 0.00000 -0.00005 -0.00005 2.10008 A3 2.06328 0.00000 0.00000 0.00004 0.00004 2.06332 A4 2.09407 0.00001 0.00000 -0.00007 -0.00007 2.09400 A5 2.09311 0.00000 0.00000 -0.00004 -0.00004 2.09308 A6 1.68823 -0.00001 0.00000 0.00008 0.00008 1.68831 A7 2.02916 -0.00001 0.00000 -0.00002 -0.00002 2.02913 A8 1.71097 -0.00001 0.00000 0.00007 0.00007 1.71103 A9 1.65487 0.00002 0.00000 0.00018 0.00018 1.65505 A10 1.87540 0.00000 0.00000 -0.00003 -0.00003 1.87537 A11 1.92141 -0.00001 0.00000 -0.00007 -0.00007 1.92134 A12 1.98205 -0.00001 0.00000 -0.00007 -0.00007 1.98198 A13 1.85772 0.00000 0.00000 -0.00002 -0.00002 1.85770 A14 1.90361 0.00001 0.00000 0.00013 0.00013 1.90374 A15 1.91893 0.00001 0.00000 0.00006 0.00006 1.91899 A16 1.90367 0.00001 0.00000 0.00005 0.00005 1.90371 A17 1.91897 -0.00001 0.00000 0.00003 0.00003 1.91900 A18 1.98197 0.00000 0.00000 0.00002 0.00002 1.98199 A19 1.85777 0.00000 0.00000 -0.00006 -0.00006 1.85771 A20 1.87552 0.00000 0.00000 -0.00006 -0.00006 1.87546 A21 1.92124 0.00001 0.00000 0.00003 0.00003 1.92127 A22 1.88443 -0.00004 0.00000 -0.00015 -0.00015 1.88428 A23 1.74463 -0.00001 0.00000 -0.00044 -0.00044 1.74419 A24 1.90263 0.00003 0.00000 0.00012 0.00012 1.90275 A25 2.02839 -0.00002 0.00000 -0.00009 -0.00009 2.02830 A26 2.35213 0.00000 0.00000 -0.00003 -0.00003 2.35210 A27 2.02902 0.00000 0.00000 0.00002 0.00002 2.02904 A28 2.09289 0.00001 0.00000 0.00002 0.00002 2.09291 A29 1.65544 0.00000 0.00000 0.00017 0.00017 1.65561 A30 2.09385 -0.00001 0.00000 0.00004 0.00004 2.09389 A31 1.71097 0.00001 0.00000 0.00000 0.00000 1.71097 A32 1.68914 -0.00001 0.00000 -0.00037 -0.00037 1.68878 A33 2.06323 0.00001 0.00000 -0.00001 -0.00001 2.06322 A34 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A35 2.10718 0.00000 0.00000 -0.00001 -0.00001 2.10717 A36 1.74559 0.00001 0.00000 -0.00013 -0.00013 1.74546 A37 1.54618 0.00000 0.00000 0.00011 0.00011 1.54629 A38 1.87746 0.00000 0.00000 0.00001 0.00001 1.87747 A39 2.10330 0.00001 0.00000 0.00016 0.00016 2.10346 A40 1.86762 -0.00001 0.00000 -0.00008 -0.00008 1.86755 A41 2.20194 0.00000 0.00000 -0.00008 -0.00008 2.20186 A42 1.87768 0.00000 0.00000 0.00001 0.00001 1.87769 A43 1.54780 -0.00001 0.00000 -0.00038 -0.00038 1.54742 A44 1.74570 0.00000 0.00000 -0.00003 -0.00003 1.74567 A45 2.20155 0.00000 0.00000 0.00002 0.00002 2.20157 A46 1.86738 0.00000 0.00000 0.00000 0.00000 1.86738 A47 2.10289 0.00001 0.00000 0.00020 0.00020 2.10309 A48 1.82435 0.00002 0.00000 0.00020 0.00020 1.82455 A49 1.90267 0.00003 0.00000 0.00010 0.00010 1.90278 A50 2.02857 -0.00003 0.00000 -0.00014 -0.00014 2.02842 A51 2.35191 0.00001 0.00000 0.00004 0.00004 2.35195 D1 0.01931 0.00000 0.00000 -0.00037 -0.00037 0.01894 D2 -2.72348 0.00000 0.00000 0.00000 0.00000 -2.72348 D3 1.82267 -0.00001 0.00000 -0.00026 -0.00026 1.82241 D4 -2.95308 0.00000 0.00000 -0.00010 -0.00010 -2.95319 D5 0.58732 0.00001 0.00000 0.00027 0.00027 0.58759 D6 -1.14972 0.00000 0.00000 0.00001 0.00001 -1.14971 D7 -2.97245 0.00000 0.00000 -0.00006 -0.00006 -2.97251 D8 0.00028 0.00000 0.00000 -0.00017 -0.00017 0.00012 D9 0.00066 -0.00001 0.00000 -0.00033 -0.00033 0.00033 D10 2.97339 -0.00001 0.00000 -0.00043 -0.00043 2.97295 D11 1.54473 0.00001 0.00000 0.00013 0.00013 1.54485 D12 -2.72222 0.00000 0.00000 0.00006 0.00006 -2.72216 D13 -0.56211 0.00000 0.00000 0.00003 0.00003 -0.56208 D14 -1.21239 0.00001 0.00000 0.00049 0.00049 -1.21190 D15 0.80385 0.00000 0.00000 0.00042 0.00042 0.80427 D16 2.96396 0.00001 0.00000 0.00040 0.00040 2.96436 D17 -2.98242 0.00001 0.00000 0.00032 0.00032 -2.98210 D18 -0.96618 0.00000 0.00000 0.00025 0.00025 -0.96593 D19 1.19392 0.00000 0.00000 0.00023 0.00023 1.19415 D20 -0.94303 0.00000 0.00000 -0.00017 -0.00017 -0.94319 D21 -3.05059 -0.00001 0.00000 -0.00034 -0.00034 -3.05093 D22 1.00405 -0.00001 0.00000 -0.00030 -0.00030 1.00375 D23 1.18027 0.00000 0.00000 -0.00020 -0.00020 1.18006 D24 -0.92730 -0.00001 0.00000 -0.00038 -0.00038 -0.92767 D25 3.12735 -0.00001 0.00000 -0.00034 -0.00034 3.12701 D26 -3.05375 0.00000 0.00000 -0.00018 -0.00018 -3.05393 D27 1.12187 -0.00001 0.00000 -0.00035 -0.00035 1.12152 D28 -1.10667 -0.00001 0.00000 -0.00031 -0.00031 -1.10698 D29 2.09100 0.00000 0.00000 -0.00018 -0.00018 2.09082 D30 -2.16122 0.00000 0.00000 -0.00021 -0.00021 -2.16143 D31 -0.00002 0.00001 0.00000 -0.00014 -0.00014 -0.00016 D32 0.00012 0.00000 0.00000 -0.00018 -0.00018 -0.00007 D33 2.03108 0.00000 0.00000 -0.00022 -0.00022 2.03087 D34 -2.09090 0.00000 0.00000 -0.00015 -0.00015 -2.09105 D35 -2.03073 0.00000 0.00000 -0.00027 -0.00027 -2.03100 D36 0.00023 0.00000 0.00000 -0.00030 -0.00030 -0.00007 D37 2.16144 0.00000 0.00000 -0.00023 -0.00023 2.16120 D38 1.60678 -0.00001 0.00000 -0.00012 -0.00012 1.60665 D39 -2.61683 0.00000 0.00000 -0.00009 -0.00009 -2.61692 D40 -0.58938 0.00000 0.00000 -0.00018 -0.00018 -0.58957 D41 -2.96534 0.00000 0.00000 0.00032 0.00032 -2.96502 D42 0.56237 0.00000 0.00000 0.00009 0.00009 0.56246 D43 -1.19503 0.00001 0.00000 0.00041 0.00041 -1.19462 D44 1.21091 0.00000 0.00000 0.00029 0.00029 1.21120 D45 -1.54457 -0.00001 0.00000 0.00006 0.00006 -1.54451 D46 2.98122 0.00000 0.00000 0.00039 0.00039 2.98160 D47 -0.80537 0.00000 0.00000 0.00039 0.00039 -0.80498 D48 2.72234 -0.00001 0.00000 0.00016 0.00016 2.72250 D49 0.96494 0.00000 0.00000 0.00048 0.00048 0.96542 D50 0.00908 0.00000 0.00000 0.00027 0.00027 0.00935 D51 -3.12417 0.00000 0.00000 0.00009 0.00009 -3.12409 D52 -0.00916 0.00000 0.00000 -0.00016 -0.00016 -0.00933 D53 3.12436 0.00000 0.00000 -0.00016 -0.00016 3.12419 D54 -0.35129 0.00000 0.00000 -0.00009 -0.00009 -0.35138 D55 1.94924 -0.00001 0.00000 -0.00035 -0.00035 1.94889 D56 -2.68802 0.00000 0.00000 -0.00026 -0.00026 -2.68828 D57 -0.00550 0.00000 0.00000 -0.00028 -0.00028 -0.00578 D58 -1.20288 0.00000 0.00000 -0.00012 -0.00012 -1.20300 D59 0.44304 0.00001 0.00000 -0.00003 -0.00003 0.44301 D60 3.12556 0.00001 0.00000 -0.00005 -0.00005 3.12551 D61 -0.58829 0.00000 0.00000 0.00018 0.00018 -0.58811 D62 2.72287 0.00001 0.00000 0.00028 0.00028 2.72315 D63 2.95379 0.00000 0.00000 -0.00006 -0.00006 2.95374 D64 -0.01823 0.00000 0.00000 0.00005 0.00005 -0.01818 D65 1.14992 0.00000 0.00000 0.00016 0.00016 1.15008 D66 -1.82210 0.00000 0.00000 0.00026 0.00026 -1.82184 D67 1.10681 0.00000 0.00000 -0.00040 -0.00040 1.10641 D68 -1.12198 0.00001 0.00000 -0.00028 -0.00028 -1.12227 D69 3.05374 0.00000 0.00000 -0.00041 -0.00041 3.05333 D70 -3.12723 0.00000 0.00000 -0.00035 -0.00035 -3.12758 D71 0.92716 0.00000 0.00000 -0.00023 -0.00023 0.92693 D72 -1.18030 0.00000 0.00000 -0.00035 -0.00035 -1.18065 D73 -1.00394 -0.00001 0.00000 -0.00039 -0.00039 -1.00433 D74 3.05045 0.00000 0.00000 -0.00027 -0.00027 3.05018 D75 0.94298 -0.00001 0.00000 -0.00040 -0.00040 0.94259 D76 -0.00001 0.00000 0.00000 0.00032 0.00032 0.00031 D77 1.77373 -0.00001 0.00000 -0.00016 -0.00016 1.77357 D78 -1.86266 0.00000 0.00000 0.00035 0.00035 -1.86230 D79 1.86252 0.00000 0.00000 0.00014 0.00014 1.86266 D80 -2.64693 -0.00001 0.00000 -0.00034 -0.00034 -2.64727 D81 -0.00013 0.00000 0.00000 0.00017 0.00017 0.00005 D82 -1.77161 0.00000 0.00000 0.00020 0.00020 -1.77140 D83 0.00214 -0.00001 0.00000 -0.00028 -0.00028 0.00185 D84 2.64894 0.00000 0.00000 0.00023 0.00023 2.64917 D85 -1.25922 0.00001 0.00000 0.00032 0.00032 -1.25890 D86 2.43741 0.00000 0.00000 -0.00020 -0.00020 2.43721 D87 -1.94924 0.00000 0.00000 -0.00001 -0.00001 -1.94925 D88 1.20255 0.00000 0.00000 -0.00001 -0.00001 1.20254 D89 0.00572 0.00000 0.00000 -0.00001 -0.00001 0.00570 D90 -3.12568 0.00000 0.00000 -0.00001 -0.00001 -3.12569 D91 2.68613 0.00001 0.00000 0.00041 0.00041 2.68654 D92 -0.44527 0.00000 0.00000 0.00042 0.00042 -0.44485 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001104 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-9.290112D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 1.0997 1.0936 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3929 1.3428 1.5026 -DE/DX = 0.0001 ! ! R3 R(1,15) 1.3973 1.4495 1.3439 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.1023 1.1003 1.1181 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4905 1.4833 1.5369 -DE/DX = 0.0 ! ! R6 R(3,17) 2.1634 2.2461 1.5357 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1261 1.1261 1.1193 -DE/DX = 0.0 ! ! R8 R(5,7) 1.1224 1.1234 1.1193 -DE/DX = 0.0 ! ! R9 R(5,8) 1.523 1.5205 1.5264 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1261 1.1234 1.1193 -DE/DX = 0.0 ! ! R11 R(8,11) 1.1224 1.1261 1.1192 -DE/DX = 0.0 ! ! R12 R(8,14) 1.4905 1.4833 1.5368 -DE/DX = 0.0 ! ! R13 R(10,13) 1.409 1.4092 1.3981 -DE/DX = 0.0 ! ! R14 R(10,21) 1.4089 1.4092 1.3982 -DE/DX = 0.0 ! ! R15 R(11,20) 2.2323 1.225 2.4497 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1024 1.1003 1.1181 -DE/DX = 0.0 ! ! R17 R(13,17) 1.4891 1.4975 1.5111 -DE/DX = 0.0 ! ! R18 R(13,23) 1.2206 1.2165 1.2198 -DE/DX = 0.0 ! ! R19 R(14,15) 1.3931 1.3428 1.5026 -DE/DX = 0.0 ! ! R20 R(14,19) 2.1614 2.2 1.5358 -DE/DX = 0.0 ! ! R21 R(15,16) 1.1006 1.0997 1.0937 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0929 1.0905 1.1213 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4085 1.3486 1.5486 -DE/DX = 0.0 ! ! R24 R(19,20) 1.093 1.0905 1.1212 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4893 1.4975 1.5111 -DE/DX = 0.0 ! ! R26 R(21,22) 1.2206 1.2165 1.2198 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.7337 121.9954 119.6861 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.3286 117.4859 126.0375 -DE/DX = 0.0 ! ! A3 A(3,1,15) 118.2171 120.5187 114.2755 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.9814 121.6613 112.2616 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.9265 122.5143 107.3882 -DE/DX = 0.0 ! ! A6 A(1,3,17) 96.7287 80.2463 108.66 -DE/DX = 0.0 ! ! A7 A(4,3,5) 116.2622 115.7943 111.3632 -DE/DX = 0.0 ! ! A8 A(4,3,17) 98.0312 109.0746 110.3701 -DE/DX = 0.0 ! ! A9 A(5,3,17) 94.8168 83.3657 106.5733 -DE/DX = 0.0 ! ! A10 A(3,5,6) 107.4527 107.6653 108.9265 -DE/DX = 0.0 ! ! A11 A(3,5,7) 110.0887 109.3617 109.4899 -DE/DX = 0.0 ! ! A12 A(3,5,8) 113.5629 114.618 110.0339 -DE/DX = 0.0 ! ! A13 A(6,5,7) 106.4396 106.6837 107.6421 -DE/DX = 0.0 ! ! A14 A(6,5,8) 109.069 109.3531 110.2779 -DE/DX = 0.0 ! ! A15 A(7,5,8) 109.9468 108.865 110.4218 -DE/DX = 0.0 ! ! A16 A(5,8,9) 109.0721 108.8647 110.2833 -DE/DX = 0.0 ! ! A17 A(5,8,11) 109.9489 109.3551 110.4199 -DE/DX = 0.0 ! ! A18 A(5,8,14) 113.5587 114.6174 110.0349 -DE/DX = 0.0 ! ! A19 A(9,8,11) 106.4426 106.6832 107.643 -DE/DX = 0.0 ! ! A20 A(9,8,14) 107.4593 109.3555 108.9228 -DE/DX = 0.0 ! ! A21 A(11,8,14) 110.0789 107.6709 109.4881 -DE/DX = 0.0 ! ! A22 A(13,10,21) 107.9699 107.5006 109.6197 -DE/DX = 0.0 ! ! A23 A(8,11,20) 99.9598 119.5245 90.7107 -DE/DX = 0.0 ! ! A24 A(10,13,17) 109.0124 108.2733 111.0684 -DE/DX = 0.0 ! ! A25 A(10,13,23) 116.2181 117.0335 115.8004 -DE/DX = 0.0 ! ! A26 A(17,13,23) 134.7671 134.6932 133.1153 -DE/DX = 0.0 ! ! A27 A(8,14,12) 116.2543 115.7898 111.3561 -DE/DX = 0.0 ! ! A28 A(8,14,15) 119.9136 122.5176 107.391 -DE/DX = 0.0 ! ! A29 A(8,14,19) 94.8498 74.127 106.5747 -DE/DX = 0.0 ! ! A30 A(12,14,15) 119.9689 121.6629 112.269 -DE/DX = 0.0 ! ! A31 A(12,14,19) 98.0312 109.3465 110.3737 -DE/DX = 0.0 ! ! A32 A(15,14,19) 96.7807 85.4991 108.6515 -DE/DX = 0.0 ! ! A33 A(1,15,14) 118.2144 120.5176 114.2744 -DE/DX = 0.0 ! ! A34 A(1,15,16) 120.329 117.4867 126.0335 -DE/DX = 0.0 ! ! A35 A(14,15,16) 120.7327 121.9957 119.6912 -DE/DX = 0.0 ! ! A36 A(3,17,13) 100.0151 86.7162 113.3934 -DE/DX = 0.0 ! ! A37 A(3,17,18) 88.5896 72.6728 109.5798 -DE/DX = 0.0 ! ! A38 A(3,17,19) 107.5704 112.616 109.6079 -DE/DX = 0.0 ! ! A39 A(13,17,18) 120.5105 121.6363 108.7544 -DE/DX = 0.0 ! ! A40 A(13,17,19) 107.0069 107.9764 104.1098 -DE/DX = 0.0 ! ! A41 A(18,17,19) 126.1617 130.3873 111.3172 -DE/DX = 0.0 ! ! A42 A(14,19,17) 107.5834 105.9431 109.6104 -DE/DX = 0.0 ! ! A43 A(14,19,20) 88.6826 76.1003 109.5815 -DE/DX = 0.0 ! ! A44 A(14,19,21) 100.0215 89.6343 113.3939 -DE/DX = 0.0 ! ! A45 A(17,19,20) 126.1395 130.3873 111.3097 -DE/DX = 0.0 ! ! A46 A(17,19,21) 106.9928 107.9764 104.1052 -DE/DX = 0.0 ! ! A47 A(20,19,21) 120.4869 121.6363 108.7612 -DE/DX = 0.0 ! ! A48 A(11,20,19) 104.5273 100.8812 89.9751 -DE/DX = 0.0 ! ! A49 A(10,21,19) 109.0152 108.2733 111.0674 -DE/DX = 0.0 ! ! A50 A(10,21,22) 116.2283 117.0335 115.8103 -DE/DX = 0.0 ! ! A51 A(19,21,22) 134.7543 134.6932 133.1064 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 1.1062 -0.4631 0.7026 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -156.0436 -178.3838 -122.0256 -DE/DX = 0.0 ! ! D3 D(2,1,3,17) 104.4315 106.0102 123.0617 -DE/DX = 0.0 ! ! D4 D(15,1,3,4) -169.1993 179.595 -179.6148 -DE/DX = 0.0 ! ! D5 D(15,1,3,5) 33.6509 1.6743 57.657 -DE/DX = 0.0 ! ! D6 D(15,1,3,17) -65.8739 -73.9318 -57.2557 -DE/DX = 0.0 ! ! D7 D(2,1,15,14) -170.3086 -172.5234 179.6524 -DE/DX = 0.0 ! ! D8 D(2,1,15,16) 0.0163 7.5171 0.0036 -DE/DX = 0.0 ! ! D9 D(3,1,15,14) 0.0376 7.4211 -0.0066 -DE/DX = 0.0 ! ! D10 D(3,1,15,16) 170.3625 -172.5384 -179.6554 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 88.5063 103.8401 65.9394 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -155.9716 -140.6117 -176.5946 -DE/DX = 0.0 ! ! D13 D(1,3,5,8) -32.2065 -18.0635 -55.0589 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -69.4646 -74.1943 -57.3425 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) 46.0575 41.3539 60.1236 -DE/DX = 0.0 ! ! D16 D(4,3,5,8) 169.8225 163.9021 -178.3407 -DE/DX = 0.0 ! ! D17 D(17,3,5,6) -170.8803 177.7949 -177.7651 -DE/DX = 0.0 ! ! D18 D(17,3,5,7) -55.3582 -66.6569 -60.2991 -DE/DX = 0.0 ! ! D19 D(17,3,5,8) 68.4069 55.8913 61.2366 -DE/DX = 0.0 ! ! D20 D(1,3,17,13) -54.0315 -48.1023 -61.3727 -DE/DX = 0.0 ! ! D21 D(1,3,17,18) -174.786 -172.7316 176.9134 -DE/DX = 0.0 ! ! D22 D(1,3,17,19) 57.528 60.0161 54.4811 -DE/DX = 0.0 ! ! D23 D(4,3,17,13) 67.6243 72.1692 62.126 -DE/DX = 0.0 ! ! D24 D(4,3,17,18) -53.1301 -52.4601 -59.5878 -DE/DX = 0.0 ! ! D25 D(4,3,17,19) 179.1839 -179.7124 177.9798 -DE/DX = 0.0 ! ! D26 D(5,3,17,13) -174.9669 -172.7873 -176.8148 -DE/DX = 0.0 ! ! D27 D(5,3,17,18) 64.2786 62.5834 61.4714 -DE/DX = 0.0 ! ! D28 D(5,3,17,19) -63.4074 -64.6689 -60.961 -DE/DX = 0.0 ! ! D29 D(3,5,8,9) 119.8053 147.7535 120.184 -DE/DX = 0.0 ! ! D30 D(3,5,8,11) -123.829 -96.042 -120.9751 -DE/DX = 0.0 ! ! D31 D(3,5,8,14) -0.001 24.9458 0.0003 -DE/DX = 0.0 ! ! D32 D(6,5,8,9) 0.0068 26.7741 -0.0002 -DE/DX = 0.0 ! ! D33 D(6,5,8,11) 116.3725 142.9786 118.8407 -DE/DX = 0.0 ! ! D34 D(6,5,8,14) -119.7995 -96.0336 -120.1839 -DE/DX = 0.0 ! ! D35 D(7,5,8,9) -116.3524 -89.43 -118.8378 -DE/DX = 0.0 ! ! D36 D(7,5,8,11) 0.0133 26.7745 0.0031 -DE/DX = 0.0 ! ! D37 D(7,5,8,14) 123.8413 147.7623 120.9785 -DE/DX = 0.0 ! ! D38 D(5,8,11,20) 92.0615 122.3906 90.4359 -DE/DX = 0.0 ! ! D39 D(9,8,11,20) -149.9331 -120.026 -149.1285 -DE/DX = 0.0 ! ! D40 D(14,8,11,20) -33.7692 -2.7289 -30.8647 -DE/DX = 0.0 ! ! D41 D(5,8,14,12) -169.9015 163.9227 178.3443 -DE/DX = 0.0 ! ! D42 D(5,8,14,15) 32.2214 -18.031 55.0558 -DE/DX = 0.0 ! ! D43 D(5,8,14,19) -68.4702 -91.8886 -61.2319 -DE/DX = 0.0 ! ! D44 D(9,8,14,12) 69.3798 41.3802 57.3411 -DE/DX = 0.0 ! ! D45 D(9,8,14,15) -88.4973 -140.5736 -65.9473 -DE/DX = 0.0 ! ! D46 D(9,8,14,19) 170.8111 145.5688 177.7649 -DE/DX = 0.0 ! ! D47 D(11,8,14,12) -46.1444 -74.1673 -60.1229 -DE/DX = 0.0 ! ! D48 D(11,8,14,15) 155.9786 103.8789 176.5887 -DE/DX = 0.0 ! ! D49 D(11,8,14,19) 55.287 30.0214 60.3009 -DE/DX = 0.0 ! ! D50 D(21,10,13,17) 0.5205 0.0098 -1.7415 -DE/DX = 0.0 ! ! D51 D(21,10,13,23) -179.002 -179.9869 179.5169 -DE/DX = 0.0 ! ! D52 D(13,10,21,19) -0.5251 -0.0098 1.7463 -DE/DX = 0.0 ! ! D53 D(13,10,21,22) 179.0125 179.9869 -179.5099 -DE/DX = 0.0 ! ! D54 D(8,11,20,19) -20.1276 -67.7362 -0.8987 -DE/DX = 0.0 ! ! D55 D(10,13,17,3) 111.6833 112.7207 120.0921 -DE/DX = 0.0 ! ! D56 D(10,13,17,18) -154.0123 -179.9687 -117.7339 -DE/DX = 0.0 ! ! D57 D(10,13,17,19) -0.3152 -0.0061 1.0303 -DE/DX = 0.0 ! ! D58 D(23,13,17,3) -68.9202 -67.2835 -61.46 -DE/DX = 0.0 ! ! D59 D(23,13,17,18) 25.3843 0.0271 60.714 -DE/DX = 0.0 ! ! D60 D(23,13,17,19) 179.0813 179.9897 179.4782 -DE/DX = 0.0 ! ! D61 D(8,14,15,1) -33.7066 1.6407 -57.6479 -DE/DX = 0.0 ! ! D62 D(8,14,15,16) 156.0091 -178.4017 122.0252 -DE/DX = 0.0 ! ! D63 D(12,14,15,1) 169.2399 179.5738 179.6261 -DE/DX = 0.0 ! ! D64 D(12,14,15,16) -1.0443 -0.4686 -0.7008 -DE/DX = 0.0 ! ! D65 D(19,14,15,1) 65.8855 69.5829 57.2636 -DE/DX = 0.0 ! ! D66 D(19,14,15,16) -104.3987 -110.4595 -123.0633 -DE/DX = 0.0 ! ! D67 D(8,14,19,17) 63.4155 65.6723 60.9523 -DE/DX = 0.0 ! ! D68 D(8,14,19,20) -64.2849 -62.9002 -61.4735 -DE/DX = 0.0 ! ! D69 D(8,14,19,21) 174.9663 174.2841 176.8022 -DE/DX = 0.0 ! ! D70 D(12,14,19,17) -179.1771 177.9782 -177.9942 -DE/DX = 0.0 ! ! D71 D(12,14,19,20) 53.1225 49.4056 59.5801 -DE/DX = 0.0 ! ! D72 D(12,14,19,21) -67.6263 -73.41 -62.1442 -DE/DX = 0.0 ! ! D73 D(15,14,19,17) -57.5217 -59.9881 -54.4897 -DE/DX = 0.0 ! ! D74 D(15,14,19,20) 174.7778 171.4394 -176.9154 -DE/DX = 0.0 ! ! D75 D(15,14,19,21) 54.029 48.6237 61.3603 -DE/DX = 0.0 ! ! D76 D(3,17,19,14) -0.0007 0.907 0.006 -DE/DX = 0.0 ! ! D77 D(3,17,19,20) 101.6273 86.0318 121.397 -DE/DX = 0.0 ! ! D78 D(3,17,19,21) -106.7223 -94.0099 -121.6037 -DE/DX = 0.0 ! ! D79 D(13,17,19,14) 106.7143 94.9169 121.6165 -DE/DX = 0.0 ! ! D80 D(13,17,19,20) -151.6577 -179.9582 -116.9926 -DE/DX = 0.0 ! ! D81 D(13,17,19,21) -0.0073 0.0 0.0068 -DE/DX = 0.0 ! ! D82 D(18,17,19,14) -101.5055 -85.1249 -121.3861 -DE/DX = 0.0 ! ! D83 D(18,17,19,20) 0.1225 0.0 0.0049 -DE/DX = 0.0 ! ! D84 D(18,17,19,21) 151.7729 179.9582 117.0042 -DE/DX = 0.0 ! ! D85 D(17,19,20,11) -72.1483 -34.0592 -89.3036 -DE/DX = 0.0 ! ! D86 D(21,19,20,11) 139.6532 145.9875 156.5691 -DE/DX = 0.0 ! ! D87 D(14,19,21,10) -111.6832 -106.6553 -120.1041 -DE/DX = 0.0 ! ! D88 D(14,19,21,22) 68.901 73.3489 61.4449 -DE/DX = 0.0 ! ! D89 D(17,19,21,10) 0.3276 0.0061 -1.042 -DE/DX = 0.0 ! ! D90 D(17,19,21,22) -179.0882 -179.9897 -179.493 -DE/DX = 0.0 ! ! D91 D(20,19,21,10) 153.9039 179.9687 117.7144 -DE/DX = 0.0 ! ! D92 D(20,19,21,22) -25.5119 -0.0271 -60.7366 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211460 -0.640061 0.329082 2 1 0 -2.148692 -1.191889 0.497857 3 6 0 -0.066321 -1.299770 -0.111059 4 1 0 -0.097546 -2.383261 -0.311646 5 6 0 1.278468 -0.718220 0.162773 6 1 0 1.616125 -1.105266 1.164952 7 1 0 2.021580 -1.094180 -0.589735 8 6 0 1.289630 0.804490 0.187988 9 1 0 1.632786 1.153204 1.202271 10 8 0 -2.327852 0.118941 -2.696762 11 1 0 2.038154 1.194261 -0.551986 12 1 0 -0.061861 2.504449 -0.229409 13 6 0 -1.531531 -1.029802 -2.519058 14 6 0 -0.046478 1.414339 -0.066148 15 6 0 -1.201196 0.757022 0.352623 16 1 0 -2.130207 1.316560 0.540391 17 6 0 -0.148488 -0.610553 -2.160076 18 1 0 0.703187 -1.257947 -2.383587 19 6 0 -0.138135 0.797716 -2.135733 20 1 0 0.722867 1.439597 -2.338866 21 6 0 -1.515010 1.249113 -2.479912 22 8 0 -2.054582 2.335574 -2.615009 23 8 0 -2.086949 -2.102907 -2.691506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100637 0.000000 3 C 1.392940 2.172253 0.000000 4 H 2.165660 2.506364 1.102345 0.000000 5 C 2.496700 3.475927 1.490517 2.211527 0.000000 6 H 2.985018 3.824443 2.120533 2.598130 1.126135 7 H 3.391607 4.310867 2.151913 2.495949 1.122421 8 C 2.891727 3.987932 2.521099 3.512214 1.522960 9 H 3.473902 4.505023 3.260196 4.218125 2.169868 10 O 3.313328 3.457739 3.716601 4.113886 4.677961 11 H 3.834190 4.932095 3.292935 4.173445 2.178437 12 H 3.394324 4.306587 3.806062 4.888532 3.512248 13 C 2.892446 3.083656 2.831640 2.959870 3.896844 14 C 2.394567 3.395560 2.714553 3.805870 2.521051 15 C 1.397318 2.171887 2.394438 3.394211 2.891560 16 H 2.171891 2.508878 3.395466 4.306547 3.987730 17 C 2.706786 3.376888 2.163387 2.561598 2.728264 18 H 3.377311 4.054663 2.399641 2.490070 2.665747 19 C 3.048695 3.864798 2.916146 3.667091 3.096443 20 H 3.896735 4.818461 3.618021 4.404196 3.350084 21 C 3.398760 3.902199 3.769214 4.461471 4.319457 22 O 4.270003 4.705506 4.841350 5.603827 5.305747 23 O 3.468479 3.317499 3.374414 3.114491 4.624964 6 7 8 9 10 6 H 0.000000 7 H 1.800956 0.000000 8 C 2.169845 2.178429 0.000000 9 H 2.258840 2.900548 1.126111 0.000000 10 O 5.653890 4.982849 4.677386 5.653212 0.000000 11 H 2.900657 2.288813 1.122396 1.800951 4.981805 12 H 4.217810 4.173810 2.211472 2.597575 4.112565 13 C 4.846170 4.043640 4.318759 5.350393 1.409013 14 C 3.260102 3.292974 1.490531 2.120614 3.715219 15 C 3.473513 3.834224 2.496712 2.985015 3.312891 16 H 4.504478 4.932158 3.475872 3.824250 3.457240 17 C 3.796632 2.721959 3.095794 4.193943 2.360047 18 H 3.667274 2.232238 3.348219 4.419976 3.343814 19 C 4.194436 3.260943 2.727314 3.795366 2.360159 20 H 4.421649 3.341577 2.666378 3.667373 3.343517 21 C 5.350901 4.644487 3.896330 4.845234 1.408909 22 O 6.292978 5.699126 4.624366 5.437491 2.234910 23 O 5.438778 4.723873 5.305255 6.292867 2.234876 11 12 13 14 15 11 H 0.000000 12 H 2.496139 0.000000 13 C 4.643111 4.460197 0.000000 14 C 2.151781 1.102375 3.767755 0.000000 15 C 3.391590 2.165721 3.398296 1.393130 0.000000 16 H 4.310856 2.506337 3.901802 2.172413 1.100637 17 C 3.259557 3.665818 1.489109 2.914641 3.048297 18 H 3.339196 4.402432 2.250414 3.615748 3.895333 19 C 2.720613 2.559850 2.329874 2.161437 2.706229 20 H 2.232288 2.489883 3.348539 2.399537 3.378171 21 C 4.042881 2.958425 2.279312 2.830220 2.892039 22 O 4.723256 3.112964 3.407132 3.373106 3.467987 23 O 5.697836 5.602734 1.220566 4.840149 4.269715 16 17 18 19 20 16 H 0.000000 17 C 3.864388 0.000000 18 H 4.817245 1.092898 0.000000 19 C 3.376269 1.408517 2.234950 0.000000 20 H 4.055279 2.234802 2.697987 1.092977 0.000000 21 C 3.083058 2.329815 3.348885 1.489297 2.250394 22 O 3.316723 3.538336 4.535663 2.503494 2.931425 23 O 4.705292 2.503431 2.931489 3.538414 4.535279 21 22 23 21 C 0.000000 22 O 1.220568 0.000000 23 O 3.407040 4.439258 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846550 0.698717 1.436127 2 1 0 -0.349844 1.254669 2.245820 3 6 0 -1.304438 1.357185 0.297250 4 1 0 -1.154560 2.444182 0.191714 5 6 0 -2.402176 0.760778 -0.515715 6 1 0 -3.377054 1.127895 -0.087909 7 1 0 -2.353389 1.143996 -1.569561 8 6 0 -2.401103 -0.762182 -0.516109 9 1 0 -3.375475 -1.130944 -0.088627 10 8 0 2.154821 0.000550 0.218556 11 1 0 -2.351532 -1.144815 -1.570104 12 1 0 -1.151979 -2.444350 0.191427 13 6 0 1.466605 1.139962 -0.243415 14 6 0 -1.302465 -1.357367 0.296562 15 6 0 -0.845881 -0.698602 1.436022 16 1 0 -0.348877 -1.254208 2.245768 17 6 0 0.277280 0.704066 -1.026324 18 1 0 -0.142793 1.348718 -1.802461 19 6 0 0.277496 -0.704451 -1.026023 20 1 0 -0.140867 -1.349268 -1.803057 21 6 0 1.467295 -1.139350 -0.242921 22 8 0 1.949978 -2.219179 0.058360 23 8 0 1.948952 2.220078 0.057368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577406 0.8581141 0.6509566 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45885 -1.44115 -1.36647 -1.22985 Alpha occ. eigenvalues -- -1.19318 -1.18303 -0.97002 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81047 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47291 -0.45832 -0.45296 -0.44565 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03571 -0.02014 0.02871 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09393 0.10659 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18342 0.19151 Alpha virt. eigenvalues -- 0.19773 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150443 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847279 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083286 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861261 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140061 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900621 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909873 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140010 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900644 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.258699 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909905 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861284 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.678809 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.083546 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150263 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847286 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.207295 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826720 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.206509 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826761 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.678922 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265258 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265267 Mulliken charges: 1 1 C -0.150443 2 H 0.152721 3 C -0.083286 4 H 0.138739 5 C -0.140061 6 H 0.099379 7 H 0.090127 8 C -0.140010 9 H 0.099356 10 O -0.258699 11 H 0.090095 12 H 0.138716 13 C 0.321191 14 C -0.083546 15 C -0.150263 16 H 0.152714 17 C -0.207295 18 H 0.173280 19 C -0.206509 20 H 0.173239 21 C 0.321078 22 O -0.265258 23 O -0.265267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002279 3 C 0.055453 5 C 0.049446 8 C 0.049440 10 O -0.258699 13 C 0.321191 14 C 0.055170 15 C 0.002451 17 C -0.034015 19 C -0.033269 21 C 0.321078 22 O -0.265258 23 O -0.265267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8568 Y= -0.0018 Z= -1.9276 Tot= 6.1658 N-N= 4.686209464835D+02 E-N=-8.394454634119D+02 KE=-4.711702620862D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RAM1|ZDO|C10H10O3|JL8013|15-Oct-201 5|0||# opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|C,-1.2114603477,-0.6400608378,0.329081709|H,-2. 1486917407,-1.1918890568,0.4978566762|C,-0.0663212497,-1.2997696207,-0 .1110585503|H,-0.0975462239,-2.3832609399,-0.3116458274|C,1.2784683595 ,-0.7182202049,0.1627727449|H,1.6161251719,-1.1052664407,1.1649515862| H,2.0215800699,-1.0941797621,-0.5897353376|C,1.2896295816,0.8044904515 ,0.1879884701|H,1.6327859564,1.1532040125,1.2022708843|O,-2.3278520874 ,0.1189411511,-2.6967617348|H,2.0381539114,1.194261459,-0.5519859305|H ,-0.0618611311,2.5044490231,-0.2294087364|C,-1.5315307993,-1.029802258 9,-2.51905825|C,-0.046477902,1.4143391533,-0.0661480471|C,-1.201196145 3,0.7570215033,0.3526234081|H,-2.1302070156,1.3165598406,0.5403906291| C,-0.1484878401,-0.6105531645,-2.1600763226|H,0.7031865384,-1.25794722 42,-2.3835874789|C,-0.1381347248,0.7977157038,-2.1357333765|H,0.722866 7091,1.4395970558,-2.3388659806|C,-1.5150102181,1.249113435,-2.4799123 239|O,-2.0545818473,2.3355740069,-2.6150088059|O,-2.0869491049,-2.1029 066353,-2.6915056054||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515046 |RMSD=7.243e-009|RMSF=2.804e-005|Dipole=2.1125577,-0.0359254,1.1918295 |PG=C01 [X(C10H10O3)]||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 2 minutes 44.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 16:21:15 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2114603477,-0.6400608378,0.329081709 H,0,-2.1486917407,-1.1918890568,0.4978566762 C,0,-0.0663212497,-1.2997696207,-0.1110585503 H,0,-0.0975462239,-2.3832609399,-0.3116458274 C,0,1.2784683595,-0.7182202049,0.1627727449 H,0,1.6161251719,-1.1052664407,1.1649515862 H,0,2.0215800699,-1.0941797621,-0.5897353376 C,0,1.2896295816,0.8044904515,0.1879884701 H,0,1.6327859564,1.1532040125,1.2022708843 O,0,-2.3278520874,0.1189411511,-2.6967617348 H,0,2.0381539114,1.194261459,-0.5519859305 H,0,-0.0618611311,2.5044490231,-0.2294087364 C,0,-1.5315307993,-1.0298022589,-2.51905825 C,0,-0.046477902,1.4143391533,-0.0661480471 C,0,-1.2011961453,0.7570215033,0.3526234081 H,0,-2.1302070156,1.3165598406,0.5403906291 C,0,-0.1484878401,-0.6105531645,-2.1600763226 H,0,0.7031865384,-1.2579472242,-2.3835874789 C,0,-0.1381347248,0.7977157038,-2.1357333765 H,0,0.7228667091,1.4395970558,-2.3388659806 C,0,-1.5150102181,1.249113435,-2.4799123239 O,0,-2.0545818473,2.3355740069,-2.6150088059 O,0,-2.0869491049,-2.1029066353,-2.6915056054 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.3973 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1023 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,17) 2.1634 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.1261 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.1224 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.523 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1261 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.1224 calculate D2E/DX2 analytically ! ! R12 R(8,14) 1.4905 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.409 calculate D2E/DX2 analytically ! ! R14 R(10,21) 1.4089 calculate D2E/DX2 analytically ! ! R15 R(11,20) 2.2323 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1024 calculate D2E/DX2 analytically ! ! R17 R(13,17) 1.4891 calculate D2E/DX2 analytically ! ! R18 R(13,23) 1.2206 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.3931 calculate D2E/DX2 analytically ! ! R20 R(14,19) 2.1614 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.1006 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4085 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.093 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4893 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.7337 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 120.3286 calculate D2E/DX2 analytically ! ! A3 A(3,1,15) 118.2171 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.9814 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.9265 calculate D2E/DX2 analytically ! ! A6 A(1,3,17) 96.7287 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 116.2622 calculate D2E/DX2 analytically ! ! A8 A(4,3,17) 98.0312 calculate D2E/DX2 analytically ! ! A9 A(5,3,17) 94.8168 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 107.4527 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 110.0887 calculate D2E/DX2 analytically ! ! A12 A(3,5,8) 113.5629 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 106.4396 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 109.069 calculate D2E/DX2 analytically ! ! A15 A(7,5,8) 109.9468 calculate D2E/DX2 analytically ! ! A16 A(5,8,9) 109.0721 calculate D2E/DX2 analytically ! ! A17 A(5,8,11) 109.9489 calculate D2E/DX2 analytically ! ! A18 A(5,8,14) 113.5587 calculate D2E/DX2 analytically ! ! A19 A(9,8,11) 106.4426 calculate D2E/DX2 analytically ! ! A20 A(9,8,14) 107.4593 calculate D2E/DX2 analytically ! ! A21 A(11,8,14) 110.0789 calculate D2E/DX2 analytically ! ! A22 A(13,10,21) 107.9699 calculate D2E/DX2 analytically ! ! A23 A(8,11,20) 99.9598 calculate D2E/DX2 analytically ! ! A24 A(10,13,17) 109.0124 calculate D2E/DX2 analytically ! ! A25 A(10,13,23) 116.2181 calculate D2E/DX2 analytically ! ! A26 A(17,13,23) 134.7671 calculate D2E/DX2 analytically ! ! A27 A(8,14,12) 116.2543 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 119.9136 calculate D2E/DX2 analytically ! ! A29 A(8,14,19) 94.8498 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 119.9689 calculate D2E/DX2 analytically ! ! A31 A(12,14,19) 98.0312 calculate D2E/DX2 analytically ! ! A32 A(15,14,19) 96.7807 calculate D2E/DX2 analytically ! ! A33 A(1,15,14) 118.2144 calculate D2E/DX2 analytically ! ! A34 A(1,15,16) 120.329 calculate D2E/DX2 analytically ! ! A35 A(14,15,16) 120.7327 calculate D2E/DX2 analytically ! ! A36 A(3,17,13) 100.0151 calculate D2E/DX2 analytically ! ! A37 A(3,17,18) 88.5896 calculate D2E/DX2 analytically ! ! A38 A(3,17,19) 107.5704 calculate D2E/DX2 analytically ! ! A39 A(13,17,18) 120.5105 calculate D2E/DX2 analytically ! ! A40 A(13,17,19) 107.0069 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 126.1617 calculate D2E/DX2 analytically ! ! A42 A(14,19,17) 107.5834 calculate D2E/DX2 analytically ! ! A43 A(14,19,20) 88.6826 calculate D2E/DX2 analytically ! ! A44 A(14,19,21) 100.0215 calculate D2E/DX2 analytically ! ! A45 A(17,19,20) 126.1395 calculate D2E/DX2 analytically ! ! A46 A(17,19,21) 106.9928 calculate D2E/DX2 analytically ! ! A47 A(20,19,21) 120.4869 calculate D2E/DX2 analytically ! ! A48 A(11,20,19) 104.5273 calculate D2E/DX2 analytically ! ! A49 A(10,21,19) 109.0152 calculate D2E/DX2 analytically ! ! A50 A(10,21,22) 116.2283 calculate D2E/DX2 analytically ! ! A51 A(19,21,22) 134.7543 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 1.1062 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -156.0436 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,17) 104.4315 calculate D2E/DX2 analytically ! ! D4 D(15,1,3,4) -169.1993 calculate D2E/DX2 analytically ! ! D5 D(15,1,3,5) 33.6509 calculate D2E/DX2 analytically ! ! D6 D(15,1,3,17) -65.8739 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,14) -170.3086 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,16) 0.0163 calculate D2E/DX2 analytically ! ! D9 D(3,1,15,14) 0.0376 calculate D2E/DX2 analytically ! ! D10 D(3,1,15,16) 170.3625 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 88.5063 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) -155.9716 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,8) -32.2065 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -69.4646 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) 46.0575 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,8) 169.8225 calculate D2E/DX2 analytically ! ! D17 D(17,3,5,6) -170.8803 calculate D2E/DX2 analytically ! ! D18 D(17,3,5,7) -55.3582 calculate D2E/DX2 analytically ! ! D19 D(17,3,5,8) 68.4069 calculate D2E/DX2 analytically ! ! D20 D(1,3,17,13) -54.0315 calculate D2E/DX2 analytically ! ! D21 D(1,3,17,18) -174.786 calculate D2E/DX2 analytically ! ! D22 D(1,3,17,19) 57.528 calculate D2E/DX2 analytically ! ! D23 D(4,3,17,13) 67.6243 calculate D2E/DX2 analytically ! ! D24 D(4,3,17,18) -53.1301 calculate D2E/DX2 analytically ! ! D25 D(4,3,17,19) 179.1839 calculate D2E/DX2 analytically ! ! D26 D(5,3,17,13) -174.9669 calculate D2E/DX2 analytically ! ! D27 D(5,3,17,18) 64.2786 calculate D2E/DX2 analytically ! ! D28 D(5,3,17,19) -63.4074 calculate D2E/DX2 analytically ! ! D29 D(3,5,8,9) 119.8053 calculate D2E/DX2 analytically ! ! D30 D(3,5,8,11) -123.829 calculate D2E/DX2 analytically ! ! D31 D(3,5,8,14) -0.001 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,9) 0.0068 calculate D2E/DX2 analytically ! ! D33 D(6,5,8,11) 116.3725 calculate D2E/DX2 analytically ! ! D34 D(6,5,8,14) -119.7995 calculate D2E/DX2 analytically ! ! D35 D(7,5,8,9) -116.3524 calculate D2E/DX2 analytically ! ! D36 D(7,5,8,11) 0.0133 calculate D2E/DX2 analytically ! ! D37 D(7,5,8,14) 123.8413 calculate D2E/DX2 analytically ! ! D38 D(5,8,11,20) 92.0615 calculate D2E/DX2 analytically ! ! D39 D(9,8,11,20) -149.9331 calculate D2E/DX2 analytically ! ! D40 D(14,8,11,20) -33.7692 calculate D2E/DX2 analytically ! ! D41 D(5,8,14,12) -169.9015 calculate D2E/DX2 analytically ! ! D42 D(5,8,14,15) 32.2214 calculate D2E/DX2 analytically ! ! D43 D(5,8,14,19) -68.4702 calculate D2E/DX2 analytically ! ! D44 D(9,8,14,12) 69.3798 calculate D2E/DX2 analytically ! ! D45 D(9,8,14,15) -88.4973 calculate D2E/DX2 analytically ! ! D46 D(9,8,14,19) 170.8111 calculate D2E/DX2 analytically ! ! D47 D(11,8,14,12) -46.1444 calculate D2E/DX2 analytically ! ! D48 D(11,8,14,15) 155.9786 calculate D2E/DX2 analytically ! ! D49 D(11,8,14,19) 55.287 calculate D2E/DX2 analytically ! ! D50 D(21,10,13,17) 0.5205 calculate D2E/DX2 analytically ! ! D51 D(21,10,13,23) -179.002 calculate D2E/DX2 analytically ! ! D52 D(13,10,21,19) -0.5251 calculate D2E/DX2 analytically ! ! D53 D(13,10,21,22) 179.0125 calculate D2E/DX2 analytically ! ! D54 D(8,11,20,19) -20.1276 calculate D2E/DX2 analytically ! ! D55 D(10,13,17,3) 111.6833 calculate D2E/DX2 analytically ! ! D56 D(10,13,17,18) -154.0123 calculate D2E/DX2 analytically ! ! D57 D(10,13,17,19) -0.3152 calculate D2E/DX2 analytically ! ! D58 D(23,13,17,3) -68.9202 calculate D2E/DX2 analytically ! ! D59 D(23,13,17,18) 25.3843 calculate D2E/DX2 analytically ! ! D60 D(23,13,17,19) 179.0813 calculate D2E/DX2 analytically ! ! D61 D(8,14,15,1) -33.7066 calculate D2E/DX2 analytically ! ! D62 D(8,14,15,16) 156.0091 calculate D2E/DX2 analytically ! ! D63 D(12,14,15,1) 169.2399 calculate D2E/DX2 analytically ! ! D64 D(12,14,15,16) -1.0443 calculate D2E/DX2 analytically ! ! D65 D(19,14,15,1) 65.8855 calculate D2E/DX2 analytically ! ! D66 D(19,14,15,16) -104.3987 calculate D2E/DX2 analytically ! ! D67 D(8,14,19,17) 63.4155 calculate D2E/DX2 analytically ! ! D68 D(8,14,19,20) -64.2849 calculate D2E/DX2 analytically ! ! D69 D(8,14,19,21) 174.9663 calculate D2E/DX2 analytically ! ! D70 D(12,14,19,17) -179.1771 calculate D2E/DX2 analytically ! ! D71 D(12,14,19,20) 53.1225 calculate D2E/DX2 analytically ! ! D72 D(12,14,19,21) -67.6263 calculate D2E/DX2 analytically ! ! D73 D(15,14,19,17) -57.5217 calculate D2E/DX2 analytically ! ! D74 D(15,14,19,20) 174.7778 calculate D2E/DX2 analytically ! ! D75 D(15,14,19,21) 54.029 calculate D2E/DX2 analytically ! ! D76 D(3,17,19,14) -0.0007 calculate D2E/DX2 analytically ! ! D77 D(3,17,19,20) 101.6273 calculate D2E/DX2 analytically ! ! D78 D(3,17,19,21) -106.7223 calculate D2E/DX2 analytically ! ! D79 D(13,17,19,14) 106.7143 calculate D2E/DX2 analytically ! ! D80 D(13,17,19,20) -151.6577 calculate D2E/DX2 analytically ! ! D81 D(13,17,19,21) -0.0073 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,14) -101.5055 calculate D2E/DX2 analytically ! ! D83 D(18,17,19,20) 0.1225 calculate D2E/DX2 analytically ! ! D84 D(18,17,19,21) 151.7729 calculate D2E/DX2 analytically ! ! D85 D(17,19,20,11) -72.1483 calculate D2E/DX2 analytically ! ! D86 D(21,19,20,11) 139.6532 calculate D2E/DX2 analytically ! ! D87 D(14,19,21,10) -111.6832 calculate D2E/DX2 analytically ! ! D88 D(14,19,21,22) 68.901 calculate D2E/DX2 analytically ! ! D89 D(17,19,21,10) 0.3276 calculate D2E/DX2 analytically ! ! D90 D(17,19,21,22) -179.0882 calculate D2E/DX2 analytically ! ! D91 D(20,19,21,10) 153.9039 calculate D2E/DX2 analytically ! ! D92 D(20,19,21,22) -25.5119 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211460 -0.640061 0.329082 2 1 0 -2.148692 -1.191889 0.497857 3 6 0 -0.066321 -1.299770 -0.111059 4 1 0 -0.097546 -2.383261 -0.311646 5 6 0 1.278468 -0.718220 0.162773 6 1 0 1.616125 -1.105266 1.164952 7 1 0 2.021580 -1.094180 -0.589735 8 6 0 1.289630 0.804490 0.187988 9 1 0 1.632786 1.153204 1.202271 10 8 0 -2.327852 0.118941 -2.696762 11 1 0 2.038154 1.194261 -0.551986 12 1 0 -0.061861 2.504449 -0.229409 13 6 0 -1.531531 -1.029802 -2.519058 14 6 0 -0.046478 1.414339 -0.066148 15 6 0 -1.201196 0.757022 0.352623 16 1 0 -2.130207 1.316560 0.540391 17 6 0 -0.148488 -0.610553 -2.160076 18 1 0 0.703187 -1.257947 -2.383587 19 6 0 -0.138135 0.797716 -2.135733 20 1 0 0.722867 1.439597 -2.338866 21 6 0 -1.515010 1.249113 -2.479912 22 8 0 -2.054582 2.335574 -2.615009 23 8 0 -2.086949 -2.102907 -2.691506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100637 0.000000 3 C 1.392940 2.172253 0.000000 4 H 2.165660 2.506364 1.102345 0.000000 5 C 2.496700 3.475927 1.490517 2.211527 0.000000 6 H 2.985018 3.824443 2.120533 2.598130 1.126135 7 H 3.391607 4.310867 2.151913 2.495949 1.122421 8 C 2.891727 3.987932 2.521099 3.512214 1.522960 9 H 3.473902 4.505023 3.260196 4.218125 2.169868 10 O 3.313328 3.457739 3.716601 4.113886 4.677961 11 H 3.834190 4.932095 3.292935 4.173445 2.178437 12 H 3.394324 4.306587 3.806062 4.888532 3.512248 13 C 2.892446 3.083656 2.831640 2.959870 3.896844 14 C 2.394567 3.395560 2.714553 3.805870 2.521051 15 C 1.397318 2.171887 2.394438 3.394211 2.891560 16 H 2.171891 2.508878 3.395466 4.306547 3.987730 17 C 2.706786 3.376888 2.163387 2.561598 2.728264 18 H 3.377311 4.054663 2.399641 2.490070 2.665747 19 C 3.048695 3.864798 2.916146 3.667091 3.096443 20 H 3.896735 4.818461 3.618021 4.404196 3.350084 21 C 3.398760 3.902199 3.769214 4.461471 4.319457 22 O 4.270003 4.705506 4.841350 5.603827 5.305747 23 O 3.468479 3.317499 3.374414 3.114491 4.624964 6 7 8 9 10 6 H 0.000000 7 H 1.800956 0.000000 8 C 2.169845 2.178429 0.000000 9 H 2.258840 2.900548 1.126111 0.000000 10 O 5.653890 4.982849 4.677386 5.653212 0.000000 11 H 2.900657 2.288813 1.122396 1.800951 4.981805 12 H 4.217810 4.173810 2.211472 2.597575 4.112565 13 C 4.846170 4.043640 4.318759 5.350393 1.409013 14 C 3.260102 3.292974 1.490531 2.120614 3.715219 15 C 3.473513 3.834224 2.496712 2.985015 3.312891 16 H 4.504478 4.932158 3.475872 3.824250 3.457240 17 C 3.796632 2.721959 3.095794 4.193943 2.360047 18 H 3.667274 2.232238 3.348219 4.419976 3.343814 19 C 4.194436 3.260943 2.727314 3.795366 2.360159 20 H 4.421649 3.341577 2.666378 3.667373 3.343517 21 C 5.350901 4.644487 3.896330 4.845234 1.408909 22 O 6.292978 5.699126 4.624366 5.437491 2.234910 23 O 5.438778 4.723873 5.305255 6.292867 2.234876 11 12 13 14 15 11 H 0.000000 12 H 2.496139 0.000000 13 C 4.643111 4.460197 0.000000 14 C 2.151781 1.102375 3.767755 0.000000 15 C 3.391590 2.165721 3.398296 1.393130 0.000000 16 H 4.310856 2.506337 3.901802 2.172413 1.100637 17 C 3.259557 3.665818 1.489109 2.914641 3.048297 18 H 3.339196 4.402432 2.250414 3.615748 3.895333 19 C 2.720613 2.559850 2.329874 2.161437 2.706229 20 H 2.232288 2.489883 3.348539 2.399537 3.378171 21 C 4.042881 2.958425 2.279312 2.830220 2.892039 22 O 4.723256 3.112964 3.407132 3.373106 3.467987 23 O 5.697836 5.602734 1.220566 4.840149 4.269715 16 17 18 19 20 16 H 0.000000 17 C 3.864388 0.000000 18 H 4.817245 1.092898 0.000000 19 C 3.376269 1.408517 2.234950 0.000000 20 H 4.055279 2.234802 2.697987 1.092977 0.000000 21 C 3.083058 2.329815 3.348885 1.489297 2.250394 22 O 3.316723 3.538336 4.535663 2.503494 2.931425 23 O 4.705292 2.503431 2.931489 3.538414 4.535279 21 22 23 21 C 0.000000 22 O 1.220568 0.000000 23 O 3.407040 4.439258 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846550 0.698717 1.436127 2 1 0 -0.349844 1.254669 2.245820 3 6 0 -1.304438 1.357185 0.297250 4 1 0 -1.154560 2.444182 0.191714 5 6 0 -2.402176 0.760778 -0.515715 6 1 0 -3.377054 1.127895 -0.087909 7 1 0 -2.353389 1.143996 -1.569561 8 6 0 -2.401103 -0.762182 -0.516109 9 1 0 -3.375475 -1.130944 -0.088627 10 8 0 2.154821 0.000550 0.218556 11 1 0 -2.351532 -1.144815 -1.570104 12 1 0 -1.151979 -2.444350 0.191427 13 6 0 1.466605 1.139962 -0.243415 14 6 0 -1.302465 -1.357367 0.296562 15 6 0 -0.845881 -0.698602 1.436022 16 1 0 -0.348877 -1.254208 2.245768 17 6 0 0.277280 0.704066 -1.026324 18 1 0 -0.142793 1.348718 -1.802461 19 6 0 0.277496 -0.704451 -1.026023 20 1 0 -0.140867 -1.349268 -1.803057 21 6 0 1.467295 -1.139350 -0.242921 22 8 0 1.949978 -2.219179 0.058360 23 8 0 1.948952 2.220078 0.057368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577406 0.8581141 0.6509566 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6209464835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part iii\DA_iii_endoTS_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515046230731E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.71D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.94D-08 Max=7.48D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.92D-09 Max=1.03D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.30D-09 Max=6.55D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45885 -1.44115 -1.36647 -1.22985 Alpha occ. eigenvalues -- -1.19318 -1.18303 -0.97002 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81047 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47291 -0.45832 -0.45296 -0.44565 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03571 -0.02014 0.02871 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09393 0.10659 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18342 0.19151 Alpha virt. eigenvalues -- 0.19773 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150443 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847279 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083286 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861261 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140061 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900621 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909873 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140010 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900644 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.258699 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909905 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861284 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.678809 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.083546 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150263 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847286 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.207295 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826720 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.206509 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826761 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.678922 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265258 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265267 Mulliken charges: 1 1 C -0.150443 2 H 0.152721 3 C -0.083286 4 H 0.138739 5 C -0.140061 6 H 0.099379 7 H 0.090127 8 C -0.140010 9 H 0.099356 10 O -0.258699 11 H 0.090095 12 H 0.138716 13 C 0.321191 14 C -0.083546 15 C -0.150263 16 H 0.152714 17 C -0.207295 18 H 0.173280 19 C -0.206509 20 H 0.173239 21 C 0.321078 22 O -0.265258 23 O -0.265267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002279 3 C 0.055453 5 C 0.049446 8 C 0.049440 10 O -0.258699 13 C 0.321191 14 C 0.055170 15 C 0.002451 17 C -0.034015 19 C -0.033269 21 C 0.321078 22 O -0.265258 23 O -0.265267 APT charges: 1 1 C -0.189566 2 H 0.147455 3 C -0.065598 4 H 0.098094 5 C -0.042073 6 H 0.050515 7 H 0.036126 8 C -0.041665 9 H 0.050453 10 O -0.809779 11 H 0.036056 12 H 0.098265 13 C 1.115430 14 C -0.067597 15 C -0.188382 16 H 0.147471 17 C -0.151884 18 H 0.116868 19 C -0.149443 20 H 0.116713 21 C 1.114631 22 O -0.710957 23 O -0.711133 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.042111 3 C 0.032497 5 C 0.044568 8 C 0.044845 10 O -0.809779 13 C 1.115430 14 C 0.030667 15 C -0.040912 17 C -0.035017 19 C -0.032730 21 C 1.114631 22 O -0.710957 23 O -0.711133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8568 Y= -0.0018 Z= -1.9276 Tot= 6.1658 N-N= 4.686209464835D+02 E-N=-8.394454634037D+02 KE=-4.711702620971D+01 Exact polarizability: 98.587 -0.012 121.597 -0.855 -0.013 82.633 Approx polarizability: 66.323 -0.012 116.033 -0.821 -0.021 72.229 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4037 -2.6114 -0.3626 -0.0104 0.2985 1.7470 Low frequencies --- 2.7689 62.4333 111.6978 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5184179 23.5733098 8.9865285 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.4037 62.4332 111.6978 Red. masses -- 6.7032 4.3319 6.8009 Frc consts -- 2.5683 0.0099 0.0500 IR Inten -- 71.6409 1.5331 3.4332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.06 0.06 -0.16 0.06 0.27 0.00 -0.11 2 1 0.22 -0.05 -0.10 0.11 -0.27 0.09 0.38 0.00 -0.17 3 6 -0.24 0.07 0.25 0.09 -0.03 0.12 0.13 0.00 -0.05 4 1 -0.06 0.02 0.03 0.18 -0.04 0.19 0.12 0.00 -0.07 5 6 0.01 0.00 0.00 0.01 0.11 0.11 0.04 0.00 0.07 6 1 -0.04 -0.02 -0.08 0.06 0.07 0.25 0.09 0.00 0.17 7 1 0.08 0.01 0.01 -0.07 0.27 0.17 -0.07 0.00 0.06 8 6 0.01 0.00 0.00 -0.01 0.11 -0.11 0.04 0.00 0.07 9 1 -0.04 0.02 -0.08 -0.06 0.07 -0.25 0.09 0.00 0.17 10 8 0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 0.10 11 1 0.08 -0.01 0.01 0.07 0.27 -0.17 -0.06 0.00 0.06 12 1 -0.06 -0.02 0.03 -0.18 -0.04 -0.19 0.11 0.00 -0.06 13 6 0.02 0.00 0.01 -0.02 0.02 -0.08 -0.11 0.00 0.01 14 6 -0.24 -0.07 0.25 -0.09 -0.03 -0.12 0.12 0.00 -0.05 15 6 -0.02 -0.09 -0.06 -0.06 -0.16 -0.06 0.27 0.00 -0.10 16 1 0.22 0.05 -0.10 -0.11 -0.27 -0.09 0.37 0.00 -0.17 17 6 0.23 -0.12 -0.23 -0.02 -0.06 -0.03 0.01 -0.01 -0.17 18 1 -0.28 0.12 0.26 -0.09 -0.10 -0.03 0.04 0.00 -0.18 19 6 0.23 0.12 -0.23 0.02 -0.06 0.03 0.01 0.00 -0.17 20 1 -0.28 -0.12 0.26 0.09 -0.10 0.03 0.04 -0.02 -0.17 21 6 0.02 0.00 0.01 0.02 0.02 0.08 -0.11 0.00 0.01 22 8 -0.01 0.00 0.00 0.03 0.06 0.19 -0.20 -0.01 0.14 23 8 -0.01 0.00 0.00 -0.03 0.05 -0.19 -0.21 0.00 0.15 4 5 6 A A A Frequencies -- 113.6337 166.3823 187.9870 Red. masses -- 7.1841 15.5240 2.2234 Frc consts -- 0.0547 0.2532 0.0463 IR Inten -- 0.2349 0.9948 0.4189 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 -0.03 0.05 0.00 -0.01 0.02 -0.08 0.00 2 1 0.14 0.07 -0.07 0.07 0.00 -0.03 0.00 -0.09 0.02 3 6 0.11 0.07 -0.06 0.02 0.00 -0.01 0.09 -0.05 -0.02 4 1 0.23 0.05 -0.12 0.01 0.00 -0.01 0.11 -0.05 0.03 5 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 6 1 0.07 0.16 0.11 0.01 0.00 0.04 0.11 0.24 -0.37 7 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 8 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 9 1 -0.07 0.16 -0.12 0.01 0.00 0.04 -0.11 0.24 0.37 10 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 11 1 0.06 0.16 -0.03 -0.01 0.00 0.02 -0.38 -0.17 0.18 12 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 13 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 14 6 -0.12 0.07 0.06 0.02 0.00 0.00 -0.09 -0.05 0.03 15 6 -0.08 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 16 1 -0.16 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 17 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 18 1 -0.02 -0.26 -0.11 0.04 0.00 -0.04 0.06 0.02 -0.04 19 6 0.02 -0.18 0.06 0.00 0.00 -0.02 -0.01 0.02 0.00 20 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 21 6 0.12 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 22 8 0.32 -0.02 -0.16 0.21 0.01 -0.36 0.01 0.04 -0.01 23 8 -0.31 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 7 8 9 A A A Frequencies -- 221.7383 241.4527 340.3007 Red. masses -- 4.0734 3.2259 3.0427 Frc consts -- 0.1180 0.1108 0.2076 IR Inten -- 4.6935 0.6154 0.4189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 2 1 -0.24 0.00 0.26 0.23 0.00 -0.17 -0.31 0.00 0.15 3 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 4 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 5 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 6 1 0.15 -0.01 -0.21 0.09 -0.13 0.35 0.03 0.00 0.33 7 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 8 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 9 1 0.15 0.00 -0.22 -0.09 -0.13 -0.35 0.03 0.00 0.33 10 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 11 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 12 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 13 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 14 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 15 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 16 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 -0.01 0.14 17 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 18 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 19 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 20 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 21 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 22 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 23 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 392.2662 447.5077 492.4290 Red. masses -- 10.8469 7.7028 2.1132 Frc consts -- 0.9834 0.9089 0.3019 IR Inten -- 18.4985 0.2216 0.3112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 2 1 -0.07 0.00 -0.01 -0.11 0.06 0.02 0.53 -0.06 -0.26 3 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 4 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 5 6 -0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 6 1 0.01 0.00 0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 7 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 8 6 -0.05 0.00 0.05 0.00 0.04 0.03 0.01 -0.01 0.01 9 1 0.01 0.00 0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 10 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 11 1 -0.17 -0.01 0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 12 1 0.10 0.02 -0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 13 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 14 6 0.03 0.01 -0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 15 6 -0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 16 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 -0.53 -0.06 0.26 17 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 0.01 0.02 18 1 0.20 0.01 0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 19 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 20 1 0.20 -0.01 0.11 0.09 0.19 -0.37 0.03 0.05 -0.07 21 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 22 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 0.01 0.00 0.02 23 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6442 583.2011 600.5738 Red. masses -- 6.4153 5.5388 5.4326 Frc consts -- 1.1419 1.1100 1.1545 IR Inten -- 11.8655 0.8267 0.7979 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 2 1 -0.05 0.02 0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 3 6 0.04 0.02 0.04 0.09 0.06 0.12 0.05 0.31 -0.02 4 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 5 6 0.06 -0.09 0.06 0.18 -0.20 0.12 0.15 0.03 0.11 6 1 0.08 -0.10 0.12 0.19 -0.14 0.09 0.16 -0.13 0.28 7 1 0.05 -0.05 0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 8 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 9 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 10 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 11 1 -0.04 -0.05 -0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 12 1 0.03 0.02 0.02 0.06 0.06 0.06 0.07 -0.30 0.00 13 6 0.23 -0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 14 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 15 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 16 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 17 6 0.19 0.13 0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 18 1 0.32 0.33 0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 19 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 20 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 21 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 0.08 22 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 23 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 677.8027 698.3347 732.2975 Red. masses -- 7.2687 12.1312 5.8952 Frc consts -- 1.9675 3.4856 1.8626 IR Inten -- 6.6241 1.4001 5.9262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 2 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 3 6 -0.03 0.11 0.02 0.00 0.02 0.00 -0.03 -0.01 0.02 4 1 -0.21 0.15 0.18 0.00 0.02 0.02 0.15 -0.05 -0.12 5 6 0.02 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.02 6 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 7 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 0.03 8 6 0.02 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 -0.02 9 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 10 8 -0.13 0.00 0.18 0.33 0.00 0.26 0.00 0.02 0.00 11 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 -0.03 12 1 -0.21 -0.15 0.18 0.00 -0.02 0.02 -0.15 -0.05 0.12 13 6 0.26 0.04 -0.36 0.06 -0.39 -0.06 -0.09 0.05 0.31 14 6 -0.03 -0.11 0.02 0.00 -0.02 0.00 0.03 -0.01 -0.02 15 6 -0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 16 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 0.00 -0.01 17 6 -0.05 0.03 0.11 -0.11 -0.03 -0.04 0.22 -0.17 -0.11 18 1 -0.31 -0.09 0.15 0.01 0.25 0.13 0.41 -0.19 -0.21 19 6 -0.05 -0.03 0.11 -0.11 0.03 -0.04 -0.22 -0.17 0.11 20 1 -0.31 0.09 0.15 0.01 -0.25 0.13 -0.41 -0.19 0.20 21 6 0.26 -0.04 -0.36 0.06 0.39 -0.06 0.09 0.05 -0.31 22 8 -0.05 -0.06 0.09 -0.13 0.37 -0.06 -0.09 0.10 0.03 23 8 -0.05 0.06 0.09 -0.13 -0.37 -0.06 0.09 0.10 -0.03 19 20 21 A A A Frequencies -- 773.3380 800.2892 801.8316 Red. masses -- 6.3590 1.2578 1.1393 Frc consts -- 2.2407 0.4746 0.4316 IR Inten -- 2.3010 0.9946 62.4638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 2 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 3 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 1 -0.13 0.05 0.12 -0.07 0.05 0.03 0.39 -0.08 -0.27 5 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 6 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 7 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 8 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 9 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 10 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 12 1 0.13 0.05 -0.12 -0.07 -0.05 0.03 0.39 0.08 -0.27 13 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 -0.01 15 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 16 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 17 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 18 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.06 19 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 20 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.06 21 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6636 895.7853 973.9864 Red. masses -- 1.5251 1.1396 1.5937 Frc consts -- 0.6953 0.5388 0.8908 IR Inten -- 1.6630 15.7802 0.1866 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 2 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 3 6 0.02 0.08 -0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 4 1 -0.45 0.18 0.37 -0.20 0.06 0.19 -0.31 -0.01 0.14 5 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 6 1 0.15 -0.02 0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 7 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 0.09 0.07 0.02 8 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 9 1 -0.15 -0.02 -0.20 0.01 0.11 0.09 0.12 0.03 0.14 10 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 11 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 12 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.15 13 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 14 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 15 6 -0.01 -0.04 0.08 -0.05 0.01 0.03 -0.10 0.04 -0.03 16 1 0.18 -0.01 -0.01 0.35 0.05 -0.18 0.21 0.05 -0.21 17 6 0.01 -0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 18 1 -0.01 -0.06 0.00 0.35 -0.09 -0.31 0.30 -0.16 -0.31 19 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 20 1 0.02 -0.06 -0.01 0.35 0.09 -0.30 -0.30 -0.15 0.31 21 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7159 982.9130 995.1437 Red. masses -- 1.3123 1.4271 1.9010 Frc consts -- 0.7437 0.8123 1.1092 IR Inten -- 1.7840 6.1695 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 0.06 0.04 0.06 0.08 2 1 -0.18 0.00 0.14 0.49 -0.03 -0.26 0.10 0.08 0.02 3 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 -0.12 0.00 4 1 0.38 -0.05 -0.23 -0.20 0.03 0.14 -0.26 -0.06 0.14 5 6 -0.01 0.03 -0.03 0.02 0.00 -0.01 0.00 0.04 -0.08 6 1 -0.07 -0.16 0.01 0.04 0.02 0.06 0.11 0.13 0.14 7 1 -0.05 0.18 0.03 -0.02 0.03 0.00 -0.25 0.06 -0.08 8 6 -0.01 -0.03 -0.03 -0.02 0.01 0.01 0.00 0.04 0.08 9 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 -0.12 0.13 -0.14 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.05 -0.18 0.03 0.02 0.03 0.00 0.24 0.06 0.08 12 1 0.38 0.05 -0.23 0.19 0.03 -0.14 0.27 -0.06 -0.14 13 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 14 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 -0.12 0.01 15 6 0.06 0.00 0.00 0.11 0.02 -0.06 -0.04 0.06 -0.08 16 1 -0.19 -0.01 0.15 -0.49 -0.03 0.26 -0.10 0.08 -0.02 17 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 -0.01 -0.04 18 1 0.25 -0.18 -0.27 0.21 -0.11 -0.21 -0.33 0.15 0.31 19 6 -0.01 0.00 0.02 0.03 0.00 -0.02 -0.06 -0.01 0.04 20 1 0.24 0.18 -0.26 -0.22 -0.11 0.22 0.34 0.15 -0.31 21 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7421 1060.3913 1071.3931 Red. masses -- 2.1770 1.6513 1.9861 Frc consts -- 1.4378 1.0940 1.3432 IR Inten -- 1.7724 2.3050 7.1894 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.05 -0.01 0.04 0.02 0.00 0.00 2 1 0.08 -0.16 0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 3 6 0.07 0.07 0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 4 1 0.25 0.09 0.45 0.22 -0.01 -0.07 0.04 -0.03 -0.04 5 6 -0.10 0.14 -0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 6 1 -0.08 0.17 -0.08 0.11 -0.07 0.20 0.09 0.00 0.15 7 1 -0.07 0.18 -0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 8 6 -0.10 -0.14 -0.07 -0.01 -0.01 0.12 -0.02 0.00 0.04 9 1 -0.07 -0.16 -0.08 -0.11 -0.08 -0.20 -0.09 0.01 -0.15 10 8 0.03 0.00 0.01 0.00 -0.06 0.00 0.00 0.17 0.00 11 1 -0.09 -0.17 -0.04 0.40 -0.13 0.16 0.11 0.04 0.02 12 1 0.25 -0.09 0.45 -0.21 -0.01 0.08 -0.04 -0.03 0.04 13 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 14 6 0.07 -0.07 0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 15 6 0.01 0.02 0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 16 1 0.09 0.16 0.08 -0.03 -0.20 -0.17 0.03 0.02 -0.02 17 6 -0.03 0.01 -0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 18 1 -0.05 0.20 0.11 0.06 -0.18 -0.22 0.56 0.30 0.08 19 6 -0.03 -0.02 -0.05 0.04 0.02 -0.01 -0.06 -0.03 -0.09 20 1 -0.05 -0.19 0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 21 6 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 22 8 0.01 -0.03 0.01 0.00 0.02 0.00 0.01 -0.06 0.00 23 8 0.01 0.03 0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.1119 1099.5982 1099.7153 Red. masses -- 1.5929 2.3350 1.7861 Frc consts -- 1.1235 1.6634 1.2727 IR Inten -- 5.1778 7.8742 13.8918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 2 1 -0.03 0.03 -0.01 -0.01 0.06 -0.03 0.14 -0.34 0.19 3 6 -0.03 0.00 0.00 -0.02 -0.01 0.00 0.10 0.08 -0.03 4 1 0.03 -0.03 -0.16 -0.03 -0.02 -0.07 -0.05 0.11 0.15 5 6 0.03 -0.03 0.02 0.03 -0.02 0.01 -0.10 -0.01 -0.01 6 1 -0.05 -0.19 -0.01 0.02 -0.01 0.00 -0.23 -0.18 -0.23 7 1 0.06 0.05 0.05 0.00 0.00 0.01 -0.08 -0.25 -0.10 8 6 0.03 0.03 0.02 0.00 0.02 0.00 0.11 -0.01 0.02 9 1 -0.06 0.19 -0.01 -0.04 0.05 -0.06 0.23 -0.18 0.22 10 8 0.03 0.00 0.02 0.16 -0.01 0.10 0.02 0.06 0.01 11 1 0.06 -0.05 0.05 -0.02 0.06 -0.02 0.08 -0.25 0.10 12 1 0.03 0.03 -0.16 -0.04 -0.01 -0.03 0.04 0.11 -0.16 13 6 0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 14 6 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.10 0.08 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 16 1 -0.02 -0.03 -0.01 0.02 0.03 0.02 -0.14 -0.34 -0.19 17 6 -0.11 0.03 -0.06 -0.13 -0.01 -0.10 0.03 -0.02 -0.02 18 1 0.27 0.54 0.16 -0.42 -0.44 -0.30 -0.05 0.08 0.11 19 6 -0.10 -0.02 -0.06 -0.12 0.01 -0.10 -0.05 -0.02 0.00 20 1 0.27 -0.55 0.16 -0.42 0.40 -0.26 -0.02 0.16 -0.17 21 6 0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.02 0.00 22 8 0.02 -0.05 0.02 0.04 -0.06 0.02 0.01 -0.02 0.00 23 8 0.02 0.05 0.02 0.04 0.07 0.02 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1165.4578 1170.7300 1182.0099 Red. masses -- 1.2131 1.1503 1.2222 Frc consts -- 0.9709 0.9289 1.0061 IR Inten -- 1.6725 1.5657 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 2 1 0.03 0.01 0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 3 6 -0.01 0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 4 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 5 6 0.00 0.00 -0.05 -0.04 0.00 0.07 0.04 0.02 0.02 6 1 0.22 0.36 0.16 0.16 0.51 0.07 0.12 0.14 0.11 7 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 8 6 0.00 0.00 -0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 9 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 12 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 0.28 0.05 0.34 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.04 0.02 0.02 0.00 0.00 -0.05 0.04 0.01 15 6 0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 16 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 1 0.12 0.06 -0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 19 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 20 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5201 1204.0873 1208.9066 Red. masses -- 1.4135 1.1493 3.0673 Frc consts -- 1.2023 0.9817 2.6412 IR Inten -- 1.1181 33.0586 234.0152 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 2 1 -0.04 0.56 -0.24 -0.06 0.30 -0.15 0.02 -0.14 0.08 3 6 0.03 0.08 -0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 4 1 -0.14 0.09 -0.15 0.33 -0.01 0.46 -0.19 0.00 -0.31 5 6 -0.02 0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 6 1 -0.13 -0.11 -0.13 -0.01 0.01 0.00 0.03 0.04 0.01 7 1 -0.02 0.08 0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 8 6 -0.02 -0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 9 1 -0.13 0.11 -0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 10 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 11 1 -0.02 -0.08 0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 12 1 -0.14 -0.09 -0.16 -0.33 -0.01 -0.46 0.18 0.00 0.31 13 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 14 6 0.03 -0.08 -0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 15 6 0.02 -0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 16 1 -0.04 -0.56 -0.24 0.06 0.30 0.15 -0.02 -0.14 -0.08 17 6 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 18 1 -0.07 0.00 0.04 -0.04 -0.08 -0.06 -0.33 -0.33 -0.16 19 6 0.02 -0.01 0.00 0.01 0.01 0.01 0.01 0.05 0.02 20 1 -0.07 -0.01 0.04 0.04 -0.08 0.06 0.33 -0.33 0.16 21 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4294 1306.6031 1335.6714 Red. masses -- 1.1165 2.8476 1.3215 Frc consts -- 1.0121 2.8643 1.3891 IR Inten -- 2.6995 10.9627 0.0585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 2 1 -0.02 0.04 -0.03 0.01 -0.08 0.05 -0.07 0.39 -0.22 3 6 0.00 -0.02 0.01 -0.02 0.00 0.00 0.05 0.02 0.06 4 1 -0.17 -0.01 -0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 5 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 6 1 0.19 0.35 0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 7 1 0.25 0.39 0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 8 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 9 1 0.19 -0.35 0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 10 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 11 1 0.25 -0.39 0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 12 1 -0.17 0.01 -0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 13 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 14 6 0.00 0.02 0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 15 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 16 1 -0.02 -0.04 -0.03 -0.01 -0.08 -0.05 0.07 0.39 0.22 17 6 -0.02 -0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 18 1 0.03 0.00 -0.02 0.23 0.56 0.17 0.03 0.04 0.01 19 6 -0.02 0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 20 1 0.03 0.00 -0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 21 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4063 1391.5057 1403.8459 Red. masses -- 1.1131 8.0433 1.4309 Frc consts -- 1.2697 9.1760 1.6615 IR Inten -- 2.6392 207.5704 10.5880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 2 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 3 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 4 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 5 6 -0.03 0.05 -0.02 0.02 0.00 0.01 -0.08 -0.08 -0.05 6 1 0.07 -0.25 0.41 -0.02 0.09 -0.15 0.11 -0.17 0.41 7 1 0.44 -0.24 -0.08 -0.16 0.06 0.02 0.48 -0.12 -0.03 8 6 0.03 0.05 0.02 0.02 -0.01 0.01 -0.08 0.08 -0.05 9 1 -0.07 -0.25 -0.41 -0.02 -0.08 -0.13 0.11 0.17 0.42 10 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 11 1 -0.44 -0.24 0.08 -0.15 -0.05 0.01 0.48 0.12 -0.03 12 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 13 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 14 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 15 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 16 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 17 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 18 1 -0.03 -0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 19 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 20 1 0.03 -0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 21 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 22 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2304 1441.4067 1479.9520 Red. masses -- 2.1076 2.3170 5.6593 Frc consts -- 2.4625 2.8363 7.3031 IR Inten -- 1.5043 3.1200 98.2361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.05 0.04 0.04 -0.14 0.07 2 1 0.00 -0.07 0.03 -0.03 0.24 -0.13 0.05 -0.06 0.01 3 6 -0.03 -0.05 -0.01 0.07 0.08 0.04 -0.15 0.06 -0.07 4 1 -0.18 -0.04 -0.16 -0.01 0.07 -0.06 0.12 0.01 -0.11 5 6 0.03 0.21 0.02 -0.14 -0.11 -0.11 0.05 0.00 0.02 6 1 -0.05 -0.34 0.24 0.17 0.30 0.19 0.13 0.16 0.09 7 1 0.21 -0.37 -0.16 0.26 0.35 0.10 0.08 0.10 0.05 8 6 0.03 -0.21 0.02 0.14 -0.11 0.11 0.05 0.00 0.02 9 1 -0.05 0.34 0.24 -0.17 0.30 -0.19 0.13 -0.16 0.09 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 1 0.21 0.37 -0.16 -0.26 0.35 -0.10 0.08 -0.10 0.05 12 1 -0.18 0.04 -0.16 0.01 0.07 0.06 0.12 -0.01 -0.11 13 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 14 6 -0.03 0.05 -0.01 -0.07 0.08 -0.04 -0.15 -0.06 -0.07 15 6 0.00 0.01 0.00 -0.01 -0.05 -0.04 0.04 0.14 0.08 16 1 0.00 0.07 0.03 0.03 0.24 0.13 0.05 0.06 0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 -0.04 18 1 -0.02 -0.01 0.00 0.00 0.01 0.01 -0.43 0.07 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 -0.04 20 1 -0.02 0.01 0.00 0.00 0.01 -0.01 -0.43 -0.07 -0.01 21 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.8675 1672.3672 1695.4357 Red. masses -- 4.5375 9.5408 8.4346 Frc consts -- 6.3804 15.7216 14.2850 IR Inten -- 2.8188 13.5592 18.2407 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 2 1 0.13 -0.15 0.32 -0.02 0.02 0.06 0.04 0.30 0.00 3 6 -0.15 0.01 -0.23 0.12 -0.13 0.17 -0.21 0.14 -0.34 4 1 0.19 0.05 0.34 0.04 -0.10 0.12 0.11 0.15 0.08 5 6 0.06 0.03 0.06 -0.02 0.01 -0.01 0.07 0.01 0.06 6 1 0.05 0.09 0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 7 1 0.10 0.13 0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 8 6 0.06 -0.03 0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 9 1 0.05 -0.09 0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 10 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.10 -0.13 0.07 -0.10 0.09 -0.03 -0.14 0.05 -0.04 12 1 0.19 -0.05 0.34 0.04 0.10 0.12 -0.11 0.14 -0.08 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.15 -0.01 -0.23 0.13 0.13 0.17 0.21 0.13 0.34 15 6 0.05 -0.24 0.11 -0.07 -0.43 -0.18 -0.14 -0.18 -0.31 16 1 0.13 0.15 0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 17 6 -0.01 -0.06 0.00 -0.01 0.33 0.03 0.02 -0.01 -0.01 18 1 0.01 -0.01 0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 19 6 -0.01 0.06 0.00 -0.01 -0.33 0.03 -0.02 0.00 0.00 20 1 0.01 0.01 0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3585 2175.7861 2985.5849 Red. masses -- 13.1577 12.8776 1.0862 Frc consts -- 34.1668 35.9183 5.7043 IR Inten -- 616.8889 199.8320 0.5090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 -0.20 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 9 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 0.20 10 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 12 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 13 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 18 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 19 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 21 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 22 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.1003 3078.4620 3079.3558 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8574 5.8773 IR Inten -- 11.2952 6.2978 2.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.02 6 1 0.51 -0.20 -0.21 0.37 -0.13 -0.18 -0.33 0.12 0.16 7 1 0.00 0.14 -0.36 -0.04 -0.21 0.60 0.03 0.17 -0.48 8 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.03 -0.03 -0.03 9 1 0.51 0.20 -0.21 0.30 0.11 -0.15 0.39 0.14 -0.19 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.14 -0.36 -0.04 0.18 0.50 -0.04 0.20 0.58 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4958 3165.4746 3179.4746 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3610 6.4200 IR Inten -- 49.2849 10.8160 46.1578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.01 0.01 -0.02 -0.03 -0.04 2 1 -0.06 -0.07 -0.11 -0.09 -0.10 -0.15 0.31 0.35 0.51 3 6 -0.01 -0.05 0.01 -0.01 -0.06 0.01 0.00 -0.01 0.00 4 1 0.09 0.62 -0.06 0.10 0.72 -0.07 0.02 0.16 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 -0.10 0.73 0.07 0.09 -0.61 -0.06 -0.02 0.16 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.06 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 15 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.03 0.04 16 1 0.08 -0.09 0.13 -0.08 0.09 -0.13 -0.31 0.35 -0.51 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8424 3220.1166 3226.9470 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6016 6.6717 IR Inten -- 73.8370 52.8717 86.2078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.30 0.34 0.50 0.00 0.00 -0.01 -0.01 -0.01 -0.02 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 17 6 0.00 0.00 0.00 0.02 -0.03 0.04 -0.02 0.04 -0.04 18 1 0.01 -0.02 0.02 -0.26 0.40 -0.48 0.28 -0.43 0.52 19 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.03 -0.04 20 1 0.01 0.02 0.02 0.28 0.43 0.52 0.26 0.40 0.48 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.907322103.148282772.44454 X 0.99984 -0.00001 0.01763 Y 0.00001 1.00000 0.00003 Z -0.01763 -0.00003 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25774 0.85811 0.65096 1 imaginary frequencies ignored. Zero-point vibrational energy 485712.2 (Joules/Mol) 116.08799 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.83 160.71 163.49 239.39 270.47 (Kelvin) 319.03 347.40 489.62 564.38 643.86 708.49 790.81 839.10 864.09 975.21 1004.75 1053.61 1112.66 1151.44 1153.66 1265.64 1288.83 1401.35 1411.03 1414.19 1431.79 1523.29 1525.66 1541.49 1574.18 1582.07 1582.24 1676.83 1684.42 1700.65 1728.72 1732.41 1739.34 1784.70 1879.91 1921.73 2001.92 2002.06 2019.82 2026.13 2073.86 2129.32 2222.72 2406.16 2439.35 3020.50 3130.47 4295.59 4327.98 4429.21 4430.50 4553.00 4554.41 4574.55 4589.47 4633.02 4642.85 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148854 Sum of electronic and zero-point Energies= 0.133493 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097349 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 99.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.563 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.248 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.992 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340552D-68 -68.467816 -157.652973 Total V=0 0.421863D+17 16.625172 38.280873 Vib (Bot) 0.352163D-82 -82.453257 -189.855640 Vib (Bot) 1 0.330662D+01 0.519385 1.195928 Vib (Bot) 2 0.183296D+01 0.263152 0.605931 Vib (Bot) 3 0.180097D+01 0.255507 0.588326 Vib (Bot) 4 0.121264D+01 0.083731 0.192799 Vib (Bot) 5 0.106543D+01 0.027523 0.063374 Vib (Bot) 6 0.891407D+00 -0.049924 -0.114954 Vib (Bot) 7 0.811549D+00 -0.090685 -0.208810 Vib (Bot) 8 0.545546D+00 -0.263169 -0.605968 Vib (Bot) 9 0.456933D+00 -0.340147 -0.783218 Vib (Bot) 10 0.383979D+00 -0.415692 -0.957167 Vib (Bot) 11 0.335996D+00 -0.473666 -1.090656 Vib (Bot) 12 0.285614D+00 -0.544220 -1.253114 Vib (Bot) 13 0.260448D+00 -0.584280 -1.345354 Vib (Bot) 14 0.248482D+00 -0.604705 -1.392386 Vib (V=0) 0.436246D+03 2.639731 6.078206 Vib (V=0) 1 0.384421D+01 0.584808 1.346569 Vib (V=0) 2 0.239993D+01 0.380199 0.875440 Vib (V=0) 3 0.236909D+01 0.374582 0.862506 Vib (V=0) 4 0.181168D+01 0.258080 0.594252 Vib (V=0) 5 0.167692D+01 0.224511 0.516956 Vib (V=0) 6 0.152206D+01 0.182432 0.420065 Vib (V=0) 7 0.145321D+01 0.162329 0.373776 Vib (V=0) 8 0.124001D+01 0.093427 0.215123 Vib (V=0) 9 0.117734D+01 0.070901 0.163257 Vib (V=0) 10 0.113043D+01 0.053243 0.122597 Vib (V=0) 11 0.110241D+01 0.042342 0.097495 Vib (V=0) 12 0.107583D+01 0.031742 0.073089 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105834D+01 0.024625 0.056701 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103544D+07 6.015125 13.850337 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040395 0.000111779 0.000045066 2 1 -0.000000375 0.000008262 -0.000006421 3 6 0.000060886 0.000006934 -0.000083095 4 1 0.000001142 -0.000007212 0.000006858 5 6 -0.000000285 -0.000009497 0.000017972 6 1 0.000001337 -0.000011955 -0.000007826 7 1 -0.000006870 -0.000002297 -0.000005909 8 6 -0.000002102 -0.000009314 0.000006948 9 1 0.000001362 0.000010119 0.000000023 10 8 -0.000053115 -0.000005855 -0.000002746 11 1 0.000019085 0.000000903 -0.000010170 12 1 -0.000002784 0.000002074 0.000005214 13 6 -0.000011399 0.000036841 -0.000026307 14 6 -0.000037062 -0.000000932 0.000033805 15 6 0.000012517 -0.000055757 -0.000017756 16 1 0.000006632 -0.000005861 -0.000010955 17 6 0.000047213 0.000000309 0.000060743 18 1 0.000012973 0.000008510 -0.000005320 19 6 -0.000003133 -0.000036944 -0.000058233 20 1 0.000001572 -0.000011598 0.000048176 21 6 0.000014229 -0.000016107 0.000001598 22 8 -0.000010971 -0.000014924 -0.000001736 23 8 -0.000010458 0.000002522 0.000010075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111779 RMS 0.000028043 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078511 RMS 0.000012862 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 --- -0.06413 0.00107 0.00313 0.00795 0.00816 Eigenvalues --- 0.01012 0.01076 0.01143 0.01374 0.01634 Eigenvalues --- 0.01859 0.02140 0.02299 0.02366 0.02550 Eigenvalues --- 0.03254 0.03351 0.03446 0.03581 0.03624 Eigenvalues --- 0.03787 0.03849 0.04191 0.04481 0.04892 Eigenvalues --- 0.05015 0.05630 0.05814 0.06424 0.07837 Eigenvalues --- 0.08513 0.08681 0.11029 0.11105 0.11524 Eigenvalues --- 0.12518 0.14152 0.15989 0.16609 0.24109 Eigenvalues --- 0.29191 0.29763 0.30953 0.31697 0.32903 Eigenvalues --- 0.33863 0.34752 0.35173 0.35404 0.35775 Eigenvalues --- 0.36191 0.37259 0.37623 0.38906 0.39559 Eigenvalues --- 0.40082 0.42465 0.49490 0.53553 0.60477 Eigenvalues --- 0.67116 1.17460 1.18333 Eigenvectors required to have negative eigenvalues: R6 R20 R23 D84 D80 1 0.57310 0.54187 -0.14185 0.12910 -0.12883 R3 R2 R19 D5 D61 1 0.12564 -0.12467 -0.12428 -0.11635 0.11602 Angle between quadratic step and forces= 69.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037842 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R2 2.63228 0.00006 0.00000 0.00021 0.00021 2.63249 R3 2.64055 -0.00008 0.00000 -0.00014 -0.00014 2.64040 R4 2.08313 0.00001 0.00000 0.00004 0.00004 2.08317 R5 2.81667 -0.00002 0.00000 0.00003 0.00003 2.81670 R6 4.08821 -0.00004 0.00000 -0.00189 -0.00189 4.08632 R7 2.12809 0.00000 0.00000 -0.00003 -0.00003 2.12805 R8 2.12107 0.00000 0.00000 0.00002 0.00002 2.12108 R9 2.87798 0.00000 0.00000 0.00001 0.00001 2.87799 R10 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R11 2.12102 0.00001 0.00000 0.00006 0.00006 2.12108 R12 2.81670 0.00002 0.00000 0.00000 0.00000 2.81670 R13 2.66265 -0.00001 0.00000 -0.00010 -0.00010 2.66255 R14 2.66245 0.00000 0.00000 0.00010 0.00010 2.66255 R15 4.21841 0.00000 0.00000 -0.00066 -0.00066 4.21775 R16 2.08319 0.00000 0.00000 -0.00002 -0.00002 2.08317 R17 2.81401 0.00004 0.00000 0.00023 0.00023 2.81424 R18 2.30653 0.00000 0.00000 0.00000 0.00000 2.30654 R19 2.63263 -0.00003 0.00000 -0.00015 -0.00015 2.63249 R20 4.08452 0.00001 0.00000 0.00179 0.00179 4.08632 R21 2.07990 -0.00001 0.00000 -0.00001 -0.00001 2.07989 R22 2.06528 0.00001 0.00000 0.00006 0.00006 2.06534 R23 2.66171 -0.00004 0.00000 -0.00005 -0.00005 2.66166 R24 2.06543 -0.00001 0.00000 -0.00009 -0.00009 2.06534 R25 2.81436 0.00002 0.00000 -0.00013 -0.00013 2.81424 R26 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 A1 2.10720 0.00000 0.00000 -0.00004 -0.00004 2.10716 A2 2.10013 -0.00001 0.00000 0.00000 0.00000 2.10013 A3 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06326 A4 2.09407 0.00001 0.00000 -0.00015 -0.00015 2.09392 A5 2.09311 0.00000 0.00000 -0.00009 -0.00009 2.09302 A6 1.68823 -0.00001 0.00000 0.00038 0.00038 1.68861 A7 2.02916 -0.00001 0.00000 -0.00009 -0.00009 2.02907 A8 1.71097 -0.00001 0.00000 0.00013 0.00013 1.71110 A9 1.65487 0.00002 0.00000 0.00034 0.00034 1.65520 A10 1.87540 0.00000 0.00000 0.00006 0.00006 1.87546 A11 1.92141 -0.00001 0.00000 -0.00011 -0.00011 1.92130 A12 1.98205 -0.00001 0.00000 -0.00005 -0.00005 1.98199 A13 1.85772 0.00000 0.00000 -0.00002 -0.00002 1.85771 A14 1.90361 0.00001 0.00000 0.00016 0.00016 1.90377 A15 1.91893 0.00001 0.00000 -0.00004 -0.00004 1.91890 A16 1.90367 0.00001 0.00000 0.00011 0.00011 1.90377 A17 1.91897 -0.00001 0.00000 -0.00007 -0.00007 1.91890 A18 1.98197 0.00000 0.00000 0.00002 0.00002 1.98199 A19 1.85777 0.00000 0.00000 -0.00007 -0.00007 1.85771 A20 1.87552 0.00000 0.00000 -0.00006 -0.00006 1.87546 A21 1.92124 0.00001 0.00000 0.00006 0.00006 1.92130 A22 1.88443 -0.00004 0.00000 -0.00010 -0.00010 1.88433 A23 1.74463 -0.00001 0.00000 -0.00034 -0.00034 1.74428 A24 1.90263 0.00003 0.00000 0.00010 0.00010 1.90272 A25 2.02839 -0.00002 0.00000 0.00000 0.00000 2.02839 A26 2.35213 0.00000 0.00000 -0.00010 -0.00010 2.35203 A27 2.02902 0.00000 0.00000 0.00005 0.00005 2.02907 A28 2.09289 0.00001 0.00000 0.00014 0.00014 2.09302 A29 1.65544 0.00000 0.00000 -0.00024 -0.00024 1.65520 A30 2.09385 -0.00001 0.00000 0.00007 0.00007 2.09392 A31 1.71097 0.00001 0.00000 0.00013 0.00013 1.71109 A32 1.68914 -0.00001 0.00000 -0.00053 -0.00053 1.68861 A33 2.06323 0.00001 0.00000 0.00003 0.00003 2.06326 A34 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A35 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A36 1.74559 0.00001 0.00000 0.00012 0.00012 1.74572 A37 1.54618 0.00000 0.00000 0.00053 0.00053 1.54671 A38 1.87746 0.00000 0.00000 0.00012 0.00012 1.87757 A39 2.10330 0.00001 0.00000 -0.00002 -0.00002 2.10329 A40 1.86762 -0.00001 0.00000 -0.00015 -0.00015 1.86748 A41 2.20194 0.00000 0.00000 -0.00023 -0.00023 2.20170 A42 1.87768 0.00000 0.00000 -0.00011 -0.00011 1.87757 A43 1.54780 -0.00001 0.00000 -0.00109 -0.00109 1.54671 A44 1.74570 0.00000 0.00000 0.00001 0.00001 1.74572 A45 2.20155 0.00000 0.00000 0.00016 0.00015 2.20170 A46 1.86738 0.00000 0.00000 0.00010 0.00010 1.86748 A47 2.10289 0.00001 0.00000 0.00040 0.00040 2.10329 A48 1.82435 0.00002 0.00000 0.00117 0.00117 1.82552 A49 1.90267 0.00003 0.00000 0.00005 0.00005 1.90272 A50 2.02857 -0.00003 0.00000 -0.00017 -0.00017 2.02839 A51 2.35191 0.00001 0.00000 0.00013 0.00013 2.35203 D1 0.01931 0.00000 0.00000 -0.00086 -0.00086 0.01845 D2 -2.72348 0.00000 0.00000 0.00009 0.00009 -2.72338 D3 1.82267 -0.00001 0.00000 -0.00051 -0.00051 1.82216 D4 -2.95308 0.00000 0.00000 -0.00049 -0.00049 -2.95357 D5 0.58732 0.00001 0.00000 0.00046 0.00046 0.58778 D6 -1.14972 0.00000 0.00000 -0.00014 -0.00014 -1.14986 D7 -2.97245 0.00000 0.00000 -0.00029 -0.00029 -2.97273 D8 0.00028 0.00000 0.00000 -0.00029 -0.00029 0.00000 D9 0.00066 -0.00001 0.00000 -0.00066 -0.00066 0.00000 D10 2.97339 -0.00001 0.00000 -0.00065 -0.00065 2.97273 D11 1.54473 0.00001 0.00000 0.00012 0.00012 1.54484 D12 -2.72222 0.00000 0.00000 0.00008 0.00008 -2.72214 D13 -0.56211 0.00000 0.00000 -0.00009 -0.00009 -0.56220 D14 -1.21239 0.00001 0.00000 0.00104 0.00104 -1.21134 D15 0.80385 0.00000 0.00000 0.00100 0.00100 0.80486 D16 2.96396 0.00001 0.00000 0.00083 0.00083 2.96480 D17 -2.98242 0.00001 0.00000 0.00074 0.00074 -2.98168 D18 -0.96618 0.00000 0.00000 0.00070 0.00070 -0.96548 D19 1.19392 0.00000 0.00000 0.00053 0.00053 1.19446 D20 -0.94303 0.00000 0.00000 0.00004 0.00004 -0.94299 D21 -3.05059 -0.00001 0.00000 -0.00005 -0.00005 -3.05064 D22 1.00405 -0.00001 0.00000 -0.00003 -0.00003 1.00402 D23 1.18027 0.00000 0.00000 0.00000 0.00000 1.18027 D24 -0.92730 -0.00001 0.00000 -0.00009 -0.00009 -0.92739 D25 3.12735 -0.00001 0.00000 -0.00007 -0.00007 3.12728 D26 -3.05375 0.00000 0.00000 0.00000 0.00000 -3.05374 D27 1.12187 -0.00001 0.00000 -0.00009 -0.00009 1.12178 D28 -1.10667 -0.00001 0.00000 -0.00007 -0.00007 -1.10674 D29 2.09100 0.00000 0.00000 0.00003 0.00003 2.09103 D30 -2.16122 0.00000 0.00000 -0.00003 -0.00003 -2.16125 D31 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 D32 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D33 2.03108 0.00000 0.00000 -0.00018 -0.00018 2.03091 D34 -2.09090 0.00000 0.00000 -0.00014 -0.00014 -2.09103 D35 -2.03073 0.00000 0.00000 -0.00017 -0.00017 -2.03091 D36 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D37 2.16144 0.00000 0.00000 -0.00019 -0.00019 2.16125 D38 1.60678 -0.00001 0.00000 -0.00057 -0.00057 1.60620 D39 -2.61683 0.00000 0.00000 -0.00052 -0.00052 -2.61735 D40 -0.58938 0.00000 0.00000 -0.00059 -0.00059 -0.58997 D41 -2.96534 0.00000 0.00000 0.00055 0.00055 -2.96479 D42 0.56237 0.00000 0.00000 -0.00016 -0.00016 0.56221 D43 -1.19503 0.00001 0.00000 0.00058 0.00058 -1.19446 D44 1.21091 0.00000 0.00000 0.00044 0.00044 1.21134 D45 -1.54457 -0.00001 0.00000 -0.00027 -0.00027 -1.54484 D46 2.98122 0.00000 0.00000 0.00047 0.00047 2.98168 D47 -0.80537 0.00000 0.00000 0.00051 0.00051 -0.80486 D48 2.72234 -0.00001 0.00000 -0.00020 -0.00020 2.72214 D49 0.96494 0.00000 0.00000 0.00054 0.00054 0.96548 D50 0.00908 0.00000 0.00000 0.00012 0.00012 0.00921 D51 -3.12417 0.00000 0.00000 -0.00017 -0.00017 -3.12435 D52 -0.00916 0.00000 0.00000 -0.00004 -0.00004 -0.00921 D53 3.12436 0.00000 0.00000 -0.00001 -0.00001 3.12435 D54 -0.35129 0.00000 0.00000 -0.00008 -0.00008 -0.35137 D55 1.94924 -0.00001 0.00000 -0.00003 -0.00003 1.94921 D56 -2.68802 0.00000 0.00000 0.00067 0.00067 -2.68735 D57 -0.00550 0.00000 0.00000 -0.00016 -0.00016 -0.00566 D58 -1.20288 0.00000 0.00000 0.00035 0.00035 -1.20254 D59 0.44304 0.00001 0.00000 0.00105 0.00105 0.44409 D60 3.12556 0.00001 0.00000 0.00022 0.00022 3.12578 D61 -0.58829 0.00000 0.00000 0.00051 0.00051 -0.58778 D62 2.72287 0.00001 0.00000 0.00051 0.00051 2.72338 D63 2.95379 0.00000 0.00000 -0.00022 -0.00022 2.95357 D64 -0.01823 0.00000 0.00000 -0.00022 -0.00022 -0.01845 D65 1.14992 0.00000 0.00000 -0.00006 -0.00006 1.14986 D66 -1.82210 0.00000 0.00000 -0.00006 -0.00006 -1.82216 D67 1.10681 0.00000 0.00000 -0.00007 -0.00007 1.10674 D68 -1.12198 0.00001 0.00000 0.00020 0.00020 -1.12178 D69 3.05374 0.00000 0.00000 0.00001 0.00001 3.05375 D70 -3.12723 0.00000 0.00000 -0.00005 -0.00005 -3.12728 D71 0.92716 0.00000 0.00000 0.00023 0.00023 0.92739 D72 -1.18030 0.00000 0.00000 0.00003 0.00003 -1.18027 D73 -1.00394 -0.00001 0.00000 -0.00008 -0.00008 -1.00402 D74 3.05045 0.00000 0.00000 0.00020 0.00020 3.05065 D75 0.94298 -0.00001 0.00000 0.00000 0.00000 0.94299 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 1.77373 -0.00001 0.00000 -0.00145 -0.00145 1.77228 D78 -1.86266 0.00000 0.00000 0.00000 0.00000 -1.86266 D79 1.86252 0.00000 0.00000 0.00014 0.00014 1.86265 D80 -2.64693 -0.00001 0.00000 -0.00132 -0.00132 -2.64825 D81 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D82 -1.77161 0.00000 0.00000 -0.00068 -0.00068 -1.77228 D83 0.00214 -0.00001 0.00000 -0.00214 -0.00214 0.00000 D84 2.64894 0.00000 0.00000 -0.00069 -0.00069 2.64825 D85 -1.25922 0.00001 0.00000 0.00100 0.00100 -1.25823 D86 2.43741 0.00000 0.00000 -0.00054 -0.00054 2.43687 D87 -1.94924 0.00000 0.00000 0.00003 0.00003 -1.94921 D88 1.20255 0.00000 0.00000 -0.00001 -0.00001 1.20254 D89 0.00572 0.00000 0.00000 -0.00006 -0.00006 0.00566 D90 -3.12568 0.00000 0.00000 -0.00010 -0.00010 -3.12577 D91 2.68613 0.00001 0.00000 0.00122 0.00122 2.68735 D92 -0.44527 0.00000 0.00000 0.00118 0.00118 -0.44409 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001658 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-1.793689D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3929 -DE/DX = 0.0001 ! ! R3 R(1,15) 1.3973 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.1023 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,17) 2.1634 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1261 -DE/DX = 0.0 ! ! R8 R(5,7) 1.1224 -DE/DX = 0.0 ! ! R9 R(5,8) 1.523 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1261 -DE/DX = 0.0 ! ! R11 R(8,11) 1.1224 -DE/DX = 0.0 ! ! R12 R(8,14) 1.4905 -DE/DX = 0.0 ! ! R13 R(10,13) 1.409 -DE/DX = 0.0 ! ! R14 R(10,21) 1.4089 -DE/DX = 0.0 ! ! R15 R(11,20) 2.2323 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1024 -DE/DX = 0.0 ! ! R17 R(13,17) 1.4891 -DE/DX = 0.0 ! ! R18 R(13,23) 1.2206 -DE/DX = 0.0 ! ! R19 R(14,15) 1.3931 -DE/DX = 0.0 ! ! R20 R(14,19) 2.1614 -DE/DX = 0.0 ! ! R21 R(15,16) 1.1006 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0929 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4085 -DE/DX = 0.0 ! ! R24 R(19,20) 1.093 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4893 -DE/DX = 0.0 ! ! R26 R(21,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.7337 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.3286 -DE/DX = 0.0 ! ! A3 A(3,1,15) 118.2171 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.9814 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.9265 -DE/DX = 0.0 ! ! A6 A(1,3,17) 96.7287 -DE/DX = 0.0 ! ! A7 A(4,3,5) 116.2622 -DE/DX = 0.0 ! ! A8 A(4,3,17) 98.0312 -DE/DX = 0.0 ! ! A9 A(5,3,17) 94.8168 -DE/DX = 0.0 ! ! A10 A(3,5,6) 107.4527 -DE/DX = 0.0 ! ! A11 A(3,5,7) 110.0887 -DE/DX = 0.0 ! ! A12 A(3,5,8) 113.5629 -DE/DX = 0.0 ! ! A13 A(6,5,7) 106.4396 -DE/DX = 0.0 ! ! A14 A(6,5,8) 109.069 -DE/DX = 0.0 ! ! A15 A(7,5,8) 109.9468 -DE/DX = 0.0 ! ! A16 A(5,8,9) 109.0721 -DE/DX = 0.0 ! ! A17 A(5,8,11) 109.9489 -DE/DX = 0.0 ! ! A18 A(5,8,14) 113.5587 -DE/DX = 0.0 ! ! A19 A(9,8,11) 106.4426 -DE/DX = 0.0 ! ! A20 A(9,8,14) 107.4593 -DE/DX = 0.0 ! ! A21 A(11,8,14) 110.0789 -DE/DX = 0.0 ! ! A22 A(13,10,21) 107.9699 -DE/DX = 0.0 ! ! A23 A(8,11,20) 99.9598 -DE/DX = 0.0 ! ! A24 A(10,13,17) 109.0124 -DE/DX = 0.0 ! ! A25 A(10,13,23) 116.2181 -DE/DX = 0.0 ! ! A26 A(17,13,23) 134.7671 -DE/DX = 0.0 ! ! A27 A(8,14,12) 116.2543 -DE/DX = 0.0 ! ! A28 A(8,14,15) 119.9136 -DE/DX = 0.0 ! ! A29 A(8,14,19) 94.8498 -DE/DX = 0.0 ! ! A30 A(12,14,15) 119.9689 -DE/DX = 0.0 ! ! A31 A(12,14,19) 98.0312 -DE/DX = 0.0 ! ! A32 A(15,14,19) 96.7807 -DE/DX = 0.0 ! ! A33 A(1,15,14) 118.2144 -DE/DX = 0.0 ! ! A34 A(1,15,16) 120.329 -DE/DX = 0.0 ! ! A35 A(14,15,16) 120.7327 -DE/DX = 0.0 ! ! A36 A(3,17,13) 100.0151 -DE/DX = 0.0 ! ! A37 A(3,17,18) 88.5896 -DE/DX = 0.0 ! ! A38 A(3,17,19) 107.5704 -DE/DX = 0.0 ! ! A39 A(13,17,18) 120.5105 -DE/DX = 0.0 ! ! A40 A(13,17,19) 107.0069 -DE/DX = 0.0 ! ! A41 A(18,17,19) 126.1617 -DE/DX = 0.0 ! ! A42 A(14,19,17) 107.5834 -DE/DX = 0.0 ! ! A43 A(14,19,20) 88.6826 -DE/DX = 0.0 ! ! A44 A(14,19,21) 100.0215 -DE/DX = 0.0 ! ! A45 A(17,19,20) 126.1395 -DE/DX = 0.0 ! ! A46 A(17,19,21) 106.9928 -DE/DX = 0.0 ! ! A47 A(20,19,21) 120.4869 -DE/DX = 0.0 ! ! A48 A(11,20,19) 104.5273 -DE/DX = 0.0 ! ! A49 A(10,21,19) 109.0152 -DE/DX = 0.0 ! ! A50 A(10,21,22) 116.2283 -DE/DX = 0.0 ! ! A51 A(19,21,22) 134.7543 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 1.1062 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -156.0436 -DE/DX = 0.0 ! ! D3 D(2,1,3,17) 104.4315 -DE/DX = 0.0 ! ! D4 D(15,1,3,4) -169.1993 -DE/DX = 0.0 ! ! D5 D(15,1,3,5) 33.6509 -DE/DX = 0.0 ! ! D6 D(15,1,3,17) -65.8739 -DE/DX = 0.0 ! ! D7 D(2,1,15,14) -170.3086 -DE/DX = 0.0 ! ! D8 D(2,1,15,16) 0.0163 -DE/DX = 0.0 ! ! D9 D(3,1,15,14) 0.0376 -DE/DX = 0.0 ! ! D10 D(3,1,15,16) 170.3625 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 88.5063 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -155.9716 -DE/DX = 0.0 ! ! D13 D(1,3,5,8) -32.2065 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -69.4646 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) 46.0575 -DE/DX = 0.0 ! ! D16 D(4,3,5,8) 169.8225 -DE/DX = 0.0 ! ! D17 D(17,3,5,6) -170.8803 -DE/DX = 0.0 ! ! D18 D(17,3,5,7) -55.3582 -DE/DX = 0.0 ! ! D19 D(17,3,5,8) 68.4069 -DE/DX = 0.0 ! ! D20 D(1,3,17,13) -54.0315 -DE/DX = 0.0 ! ! D21 D(1,3,17,18) -174.786 -DE/DX = 0.0 ! ! D22 D(1,3,17,19) 57.528 -DE/DX = 0.0 ! ! D23 D(4,3,17,13) 67.6243 -DE/DX = 0.0 ! ! D24 D(4,3,17,18) -53.1301 -DE/DX = 0.0 ! ! D25 D(4,3,17,19) 179.1839 -DE/DX = 0.0 ! ! D26 D(5,3,17,13) -174.9669 -DE/DX = 0.0 ! ! D27 D(5,3,17,18) 64.2786 -DE/DX = 0.0 ! ! D28 D(5,3,17,19) -63.4074 -DE/DX = 0.0 ! ! D29 D(3,5,8,9) 119.8053 -DE/DX = 0.0 ! ! D30 D(3,5,8,11) -123.829 -DE/DX = 0.0 ! ! D31 D(3,5,8,14) -0.001 -DE/DX = 0.0 ! ! D32 D(6,5,8,9) 0.0068 -DE/DX = 0.0 ! ! D33 D(6,5,8,11) 116.3725 -DE/DX = 0.0 ! ! D34 D(6,5,8,14) -119.7995 -DE/DX = 0.0 ! ! D35 D(7,5,8,9) -116.3524 -DE/DX = 0.0 ! ! D36 D(7,5,8,11) 0.0133 -DE/DX = 0.0 ! ! D37 D(7,5,8,14) 123.8413 -DE/DX = 0.0 ! ! D38 D(5,8,11,20) 92.0615 -DE/DX = 0.0 ! ! D39 D(9,8,11,20) -149.9331 -DE/DX = 0.0 ! ! D40 D(14,8,11,20) -33.7692 -DE/DX = 0.0 ! ! D41 D(5,8,14,12) -169.9015 -DE/DX = 0.0 ! ! D42 D(5,8,14,15) 32.2214 -DE/DX = 0.0 ! ! D43 D(5,8,14,19) -68.4702 -DE/DX = 0.0 ! ! D44 D(9,8,14,12) 69.3798 -DE/DX = 0.0 ! ! D45 D(9,8,14,15) -88.4973 -DE/DX = 0.0 ! ! D46 D(9,8,14,19) 170.8111 -DE/DX = 0.0 ! ! D47 D(11,8,14,12) -46.1444 -DE/DX = 0.0 ! ! D48 D(11,8,14,15) 155.9786 -DE/DX = 0.0 ! ! D49 D(11,8,14,19) 55.287 -DE/DX = 0.0 ! ! D50 D(21,10,13,17) 0.5205 -DE/DX = 0.0 ! ! D51 D(21,10,13,23) -179.002 -DE/DX = 0.0 ! ! D52 D(13,10,21,19) -0.5251 -DE/DX = 0.0 ! ! D53 D(13,10,21,22) 179.0125 -DE/DX = 0.0 ! ! D54 D(8,11,20,19) -20.1276 -DE/DX = 0.0 ! ! D55 D(10,13,17,3) 111.6833 -DE/DX = 0.0 ! ! D56 D(10,13,17,18) -154.0123 -DE/DX = 0.0 ! ! D57 D(10,13,17,19) -0.3152 -DE/DX = 0.0 ! ! D58 D(23,13,17,3) -68.9202 -DE/DX = 0.0 ! ! D59 D(23,13,17,18) 25.3843 -DE/DX = 0.0 ! ! D60 D(23,13,17,19) 179.0813 -DE/DX = 0.0 ! ! D61 D(8,14,15,1) -33.7066 -DE/DX = 0.0 ! ! D62 D(8,14,15,16) 156.0091 -DE/DX = 0.0 ! ! D63 D(12,14,15,1) 169.2399 -DE/DX = 0.0 ! ! D64 D(12,14,15,16) -1.0443 -DE/DX = 0.0 ! ! D65 D(19,14,15,1) 65.8855 -DE/DX = 0.0 ! ! D66 D(19,14,15,16) -104.3987 -DE/DX = 0.0 ! ! D67 D(8,14,19,17) 63.4155 -DE/DX = 0.0 ! ! D68 D(8,14,19,20) -64.2849 -DE/DX = 0.0 ! ! D69 D(8,14,19,21) 174.9663 -DE/DX = 0.0 ! ! D70 D(12,14,19,17) -179.1771 -DE/DX = 0.0 ! ! D71 D(12,14,19,20) 53.1225 -DE/DX = 0.0 ! ! D72 D(12,14,19,21) -67.6263 -DE/DX = 0.0 ! ! D73 D(15,14,19,17) -57.5217 -DE/DX = 0.0 ! ! D74 D(15,14,19,20) 174.7778 -DE/DX = 0.0 ! ! D75 D(15,14,19,21) 54.029 -DE/DX = 0.0 ! ! D76 D(3,17,19,14) -0.0007 -DE/DX = 0.0 ! ! D77 D(3,17,19,20) 101.6273 -DE/DX = 0.0 ! ! D78 D(3,17,19,21) -106.7223 -DE/DX = 0.0 ! ! D79 D(13,17,19,14) 106.7143 -DE/DX = 0.0 ! ! D80 D(13,17,19,20) -151.6577 -DE/DX = 0.0 ! ! D81 D(13,17,19,21) -0.0073 -DE/DX = 0.0 ! ! D82 D(18,17,19,14) -101.5055 -DE/DX = 0.0 ! ! D83 D(18,17,19,20) 0.1225 -DE/DX = 0.0 ! ! D84 D(18,17,19,21) 151.7729 -DE/DX = 0.0 ! ! D85 D(17,19,20,11) -72.1483 -DE/DX = 0.0 ! ! D86 D(21,19,20,11) 139.6532 -DE/DX = 0.0 ! ! D87 D(14,19,21,10) -111.6832 -DE/DX = 0.0 ! ! D88 D(14,19,21,22) 68.901 -DE/DX = 0.0 ! ! D89 D(17,19,21,10) 0.3276 -DE/DX = 0.0 ! ! D90 D(17,19,21,22) -179.0882 -DE/DX = 0.0 ! ! D91 D(20,19,21,10) 153.9039 -DE/DX = 0.0 ! ! D92 D(20,19,21,22) -25.5119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RAM1|ZDO|C10H10O3|JL8013|15-Oct-20 15|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,-1.2114603477,-0.6400608378,0.329081709|H,-2 .1486917407,-1.1918890568,0.4978566762|C,-0.0663212497,-1.2997696207,- 0.1110585503|H,-0.0975462239,-2.3832609399,-0.3116458274|C,1.278468359 5,-0.7182202049,0.1627727449|H,1.6161251719,-1.1052664407,1.1649515862 |H,2.0215800699,-1.0941797621,-0.5897353376|C,1.2896295816,0.804490451 5,0.1879884701|H,1.6327859564,1.1532040125,1.2022708843|O,-2.327852087 4,0.1189411511,-2.6967617348|H,2.0381539114,1.194261459,-0.5519859305| H,-0.0618611311,2.5044490231,-0.2294087364|C,-1.5315307993,-1.02980225 89,-2.51905825|C,-0.046477902,1.4143391533,-0.0661480471|C,-1.20119614 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 16:21:21 2015.