Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3692. 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 03-Dec-2013 ****************************************** %chk=H:\3rdyrdielsalder\mam_da_exo.chk Default route: MaxDisk=10GB ---------------------------------------------- # opt=(calcfc,qst2) freq am1 geom=connectivity ---------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-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; ----- daexo ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.6682 1.1189 -0.0095 C -0.273 1.1189 -0.0095 C 0.4245 2.3266 -0.0095 C -0.2732 3.5351 -0.0107 C -1.668 3.535 -0.0112 C -2.3656 2.3268 -0.0102 H 0.0427 4.0835 0.8521 H 0.0433 4.0821 -0.8741 H 1.0561 2.327 0.8542 H 1.0576 2.3261 -0.8721 H 0.2619 0.1922 -0.0095 H -2.2032 0.1922 -0.009 H -3.4356 2.3269 -0.0099 H -2.203 4.4617 -0.0123 C 0.5942 1.6073 -2.5062 C -0.475 1.5925 -1.6346 C -1.1439 2.8689 -1.777 C -0.4388 3.5793 -2.7265 O 0.6375 2.8225 -3.191 O 1.7205 0.6946 -2.4727 O -0.7181 5.009 -2.9879 H -0.75546 0.7934 -0.98063 H -2.01481 3.19697 -1.249 Add virtual bond connecting atoms H22 and C2 Dist= 2.14D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.33544 0.65977 -0.64719 C 1.0992 1.29379 -0.03956 C 0.9798 0.77923 1.42022 C 0.97982 -0.77939 1.42015 C 1.09924 -1.29379 -0.03966 C 2.33545 -0.65967 -0.64726 H 1.82069 -1.15488 1.98706 H 0.08075 -1.17052 1.88069 H 1.82067 1.15472 1.98714 H 0.08072 1.1703 1.88079 H 1.12033 2.37295 -0.06911 H 3.1352 1.26264 -1.02739 H 3.13521 -1.2625 -1.02752 H 1.12043 -2.37296 -0.06935 C -1.42645 1.15299 -0.19379 C -0.11569 0.76767 -0.85109 C -0.11569 -0.76763 -0.85113 C -1.42646 -1.15295 -0.19382 O -2.11176 0.00003 0.1481 O -1.85644 2.23601 0.04434 O -1.85649 -2.23603 0.04433 H -0.09221 1.18269 -1.84887 H -0.09228 -1.1826 -1.84893 Iteration 1 RMS(Cart)= 0.09602003 RMS(Int)= 0.72156442 Iteration 2 RMS(Cart)= 0.06790633 RMS(Int)= 0.72054656 Iteration 3 RMS(Cart)= 0.03139635 RMS(Int)= 0.72434346 Iteration 4 RMS(Cart)= 0.03323749 RMS(Int)= 0.72577992 Iteration 5 RMS(Cart)= 0.01182481 RMS(Int)= 0.72821606 Iteration 6 RMS(Cart)= 0.00454363 RMS(Int)= 0.72953951 Iteration 7 RMS(Cart)= 0.00219149 RMS(Int)= 0.73018219 Iteration 8 RMS(Cart)= 0.00101177 RMS(Int)= 0.73048291 Iteration 9 RMS(Cart)= 0.00046169 RMS(Int)= 0.73062104 Iteration 10 RMS(Cart)= 0.00020914 RMS(Int)= 0.73068388 Iteration 11 RMS(Cart)= 0.00009434 RMS(Int)= 0.73071231 Iteration 12 RMS(Cart)= 0.00004246 RMS(Int)= 0.73072513 Iteration 13 RMS(Cart)= 0.00001908 RMS(Int)= 0.73073091 Iteration 14 RMS(Cart)= 0.00000857 RMS(Int)= 0.73073350 Iteration 15 RMS(Cart)= 0.00000385 RMS(Int)= 0.73073467 Iteration 16 RMS(Cart)= 0.00000173 RMS(Int)= 0.73073519 Iteration 17 RMS(Cart)= 0.00000077 RMS(Int)= 0.73073543 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.73073554 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.73073558 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.73073560 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.73073561 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.73073562 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.73073562 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.73073562 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.73073562 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.73073562 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.6365 2.7289 0.1145 0.0923 0.8063 2 2.6357 2.5789 -0.0712 -0.0569 0.7990 3 2.0221 2.0232 0.0012 0.0012 4 2.6355 2.7742 0.1491 0.1387 0.9305 5 2.0220 2.0312 0.0092 0.0092 6 3.2214 3.1496 -0.1435 -0.0719 0.5010 7 2.1395 3.0936 0.9799 0.9541 0.9738 8 2.6370 2.7573 0.1542 0.1203 0.7804 9 2.0220 2.0328 0.0108 0.0108 1.0000 10 2.0220 2.0345 0.0125 0.0125 1.0000 11 2.6358 2.7652 0.1489 0.1294 0.8688 12 2.0221 2.0328 0.0108 0.0108 1.0000 13 2.0220 2.0345 0.0125 0.0125 1.0000 14 2.6364 2.7850 0.1146 0.1486 1.2969 15 2.0221 2.0313 0.0092 0.0092 16 3.7014 3.3134 -0.3834 -0.3879 1.0118 17 2.0220 2.0232 0.0012 0.0012 18 2.6069 2.7200 0.1291 0.1131 0.8765 19 2.6372 2.6387 -0.0108 0.0015 -0.1405 20 2.7402 2.4939 -0.2463 -0.2463 1.0000 21 2.7365 2.8181 0.0824 0.0817 0.9911 22 2.0220 1.9924 0.0103 -0.0296 -2.8735 23 2.6071 2.7397 0.1290 0.1326 1.0280 24 2.0220 2.0323 0.0103 0.0103 1.0000 25 2.6368 2.6476 -0.0105 0.0108 -1.0277 26 2.7968 2.5222 -0.2746 -0.2746 1.0000 27 2.0944 2.0425 -0.0461 -0.0519 1.1261 28 2.0944 2.1007 0.0090 0.0063 29 2.0944 2.1390 0.0370 0.0445 1.2026 30 2.0945 2.0762 -0.1090 -0.0183 0.1679 31 2.0943 2.0943 -0.0609 0.0000 0.0002 32 1.4520 1.6515 0.2048 0.1995 0.9740 33 1.1306 1.3455 0.2662 0.2149 0.8071 34 2.0944 2.0165 -0.0784 -0.0779 0.9930 35 1.3885 1.6023 0.2535 0.2138 0.8434 36 2.0511 2.2516 0.1654 0.2004 1.2117 37 1.8753 1.8681 0.0210 -0.0072 -0.3424 38 1.5348 1.5311 0.0375 -0.0037 -0.0977 39 2.0943 2.0354 -0.0928 -0.0589 0.6344 40 1.8708 1.8659 0.0118 -0.0049 -0.4114 41 1.8708 1.8924 0.0256 0.0216 0.8456 42 1.8708 1.9216 0.0273 0.0508 1.8611 43 1.8708 1.8621 0.0347 -0.0088 -0.2526 44 1.8770 1.8814 -0.0023 0.0044 45 2.0943 2.0268 -0.0929 -0.0675 0.7265 46 1.8708 1.9160 0.0273 0.0452 1.6564 47 1.8708 1.8734 0.0347 0.0026 0.0742 48 1.8708 1.8801 0.0118 0.0092 0.7810 49 1.8708 1.8831 0.0256 0.0122 0.4783 50 1.8769 1.8794 -0.0022 0.0025 51 2.0945 2.0355 -0.1090 -0.0590 0.5410 52 2.0943 2.0301 -0.0784 -0.0642 0.8190 53 1.3003 1.5657 0.2976 0.2654 0.8919 54 2.0944 2.1153 -0.0610 0.0209 -0.3421 55 1.4100 1.6366 0.2258 0.2266 1.0035 56 2.0124 1.9234 -0.0475 -0.0890 1.8712 57 2.0944 2.0971 -0.0461 0.0027 -0.0585 58 2.0945 2.1068 0.0370 0.0123 0.3335 59 2.0943 2.0785 0.0090 -0.0158 60 1.9214 1.8806 -0.0106 -0.0408 3.8485 61 2.1903 2.2337 0.0315 0.0434 1.3757 62 2.1357 2.1388 -0.0031 0.0031 63 2.1100 1.9686 -0.0835 -0.1414 1.6942 64 1.9751 1.9631 -0.0293 -0.0120 0.4095 65 0.7089 1.2195 0.6019 0.5106 0.8482 66 1.8613 1.8844 -0.0168 0.0231 -1.3780 67 2.2109 2.1038 -0.1565 -0.1071 0.6848 68 2.2109 2.2024 -0.1231 -0.0085 0.0692 69 1.9121 1.9383 0.0022 0.0262 70 2.1921 2.0158 -0.1245 -0.1763 1.4157 71 0.6968 1.2185 0.6080 0.5218 0.8581 72 1.8603 1.8201 -0.0163 -0.0402 2.4722 73 2.2114 2.2234 -0.1233 0.0120 -0.0970 74 2.2114 2.1496 -0.1567 -0.0619 0.3949 75 1.9220 1.9125 -0.0109 -0.0095 0.8684 76 2.1206 2.1845 0.0664 0.0639 0.9621 77 2.2278 2.1776 -0.0492 -0.0502 1.0203 78 1.8598 1.9235 0.0546 0.0637 1.1666 79 1.7700 1.2727 -0.5149 -0.4972 0.9657 80 0.0006 0.5207 0.5071 0.5201 1.0256 81 -3.1410 -3.0982 0.0084 0.0428 82 -1.2866 -1.1310 0.1355 0.1556 1.1481 83 -1.8936 -1.7076 0.2111 0.1860 0.8809 84 -3.1411 -2.6688 0.5134 0.4723 0.9199 85 0.0005 -0.0045 0.0147 -0.0050 -0.3406 86 1.8549 1.9627 0.1418 0.1078 0.7601 87 1.2479 1.3861 0.2174 0.1382 0.6355 88 0.0002 0.0247 -0.0001 0.0244 89 -3.1413 3.1229 0.0063 6.2641 90 -3.1413 -3.0679 3.1349 0.0734 0.0234 91 0.0004 0.0303 -0.0002 0.0299 92 -0.0010 -0.5245 -0.4783 -0.5235 1.0945 93 2.1351 1.6337 -0.4956 -0.5015 1.0117 94 -2.1372 -2.6253 -0.4786 -0.4881 1.0200 95 3.1406 3.0738 -3.1318 -0.0668 0.0213 96 -1.0065 -1.0513 -0.0076 -0.0448 97 1.0044 0.9729 0.0095 -0.0315 98 1.3216 1.1562 -0.1356 -0.1655 1.2207 99 -2.8254 -2.9689 -0.1529 -0.1435 0.9381 100 -0.8145 -0.9447 -0.1358 -0.1301 0.9579 101 1.3130 1.1662 -0.1038 -0.1468 1.4143 102 -2.8340 -2.9588 -0.1212 -0.1248 1.0298 103 -0.8231 -0.9346 -0.1041 -0.1114 1.0707 104 -2.9464 -3.0919 2.9623 -0.1456 -0.0491 105 1.0985 1.0548 -0.0681 -0.0437 0.6409 106 -0.9949 -1.0733 -0.1048 -0.0784 0.7483 107 1.2025 1.1100 -0.1210 -0.0925 0.7645 108 -1.0358 -1.0264 -0.0098 0.0094 109 -3.1292 3.1286 3.0951 6.2578 2.0219 110 -0.8632 -0.9396 -0.1491 -0.0764 0.5121 111 -3.1015 -3.0760 3.1037 0.0256 0.0082 112 1.0883 1.0791 -0.0746 -0.0092 0.1237 113 1.9721 2.0249 0.0268 0.0528 1.9698 114 0.0138 -0.0166 -0.0624 -0.0304 0.4874 115 -2.1339 -2.1378 -0.0725 -0.0040 0.0548 116 0.0006 -0.0102 -0.0003 -0.0108 117 2.1368 2.1271 -0.0272 -0.0097 0.3575 118 -2.1356 -2.1181 0.0049 0.0176 119 -2.1356 -2.1395 0.0266 -0.0039 -0.1463 120 0.0007 -0.0022 -0.0003 -0.0028 121 2.0114 2.0359 0.0318 0.0245 0.7701 122 2.1367 2.1067 -0.0055 -0.0300 123 -2.0102 -2.0392 -0.0324 -0.0290 0.8945 124 0.0005 -0.0011 -0.0003 -0.0016 125 0.0002 0.5258 0.4786 0.5255 1.0980 126 -3.1414 -3.0797 3.1322 0.0617 0.0197 127 -1.2109 -1.1161 0.0802 0.0948 1.1826 128 -2.1360 -1.6303 0.4961 0.5057 1.0194 129 1.0055 1.0474 0.0081 0.0419 130 2.9361 3.0110 0.0976 0.0750 0.7679 131 2.1365 2.6284 0.4789 0.4920 1.0273 132 -1.0052 -0.9770 -0.0091 0.0282 133 0.9253 0.9866 0.0804 0.0612 0.7614 134 -0.0007 -0.5541 -0.5070 -0.5534 1.0915 135 3.1409 2.6302 -0.5133 -0.5107 0.9949 136 3.1410 3.0754 -0.0084 -0.0655 137 -0.0007 -0.0235 -0.0146 -0.0228 1.5565 138 1.1518 1.0440 -0.0681 -0.1078 1.5829 139 -1.9899 -2.0549 -0.0743 -0.0650 0.8745 140 1.1482 1.1045 -0.0463 -0.0436 0.9416 141 -1.1001 -0.9629 0.0698 0.1372 1.9647 142 -2.9651 -3.0234 -0.0479 -0.0583 1.2172 143 -1.0300 -0.9317 0.0339 0.0983 2.8993 144 3.0049 -2.9992 -2.9915 -6.0040 2.0070 145 1.1399 1.2236 0.0323 0.0836 2.5855 146 -3.1056 -3.1180 -0.0001 -0.0124 147 0.9293 1.0977 0.1161 0.1684 1.4504 148 -0.9357 -0.9627 -0.0016 -0.0271 149 -2.2880 -2.0988 0.1084 0.1891 1.7447 150 0.0001 0.0812 -0.0006 0.0811 151 -3.1415 2.8001 2.6222 5.9416 2.2659 152 0.5730 0.7833 0.2384 0.2103 0.8822 153 2.8611 2.9633 0.1294 0.1023 0.7905 154 -0.2805 -0.6009 -0.3894 -0.3203 0.8227 155 -0.0001 -0.0796 0.0011 -0.0795 156 -2.8715 -2.9790 -0.1246 -0.1075 0.8631 157 -0.0580 -0.0511 0.0290 0.0068 0.2363 158 2.3614 2.1311 -0.1368 -0.2303 1.6842 159 -0.7802 -1.4500 -0.6780 -0.6698 0.9879 160 -2.4194 -2.2344 0.1658 0.1850 1.1163 161 0.0000 -0.0522 0.0000 -0.0522 162 3.1416 2.6499 -0.5412 -0.4916 0.9083 163 0.7222 1.3602 0.7070 0.6381 0.9025 164 3.1416 -2.7408 -2.6004 -5.8823 2.2621 165 0.0000 -0.0386 0.0000 -0.0386 166 1.6860 1.8367 0.2208 0.1507 0.6823 167 -1.4555 -1.8094 -0.3414 -0.3539 1.0367 168 2.2688 2.1367 -0.0988 -0.1322 1.3371 169 -0.7140 -0.8699 -0.1679 -0.1559 0.9284 170 0.0000 0.0047 0.0006 0.0048 171 -2.9829 -3.0018 -0.0684 -0.0190 0.2771 172 3.1415 -2.7212 -2.6222 -5.8628 2.2358 173 0.1587 0.5554 0.4503 0.3967 0.8809 174 0.0001 0.0466 -0.0011 0.0465 175 2.9706 3.0538 0.0750 0.0831 1.1086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4441 1.3952 1.5164 calculate D2E/DX2 analyti! ! R2 R(1,6) 1.3647 1.3948 1.3194 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.0707 1.07 1.0713 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.468 1.3946 1.5524 calculate D2E/DX2 analyti! ! R5 R(2,11) 1.0749 1.07 1.0798 calculate D2E/DX2 analyti! ! R6 R(2,16) 1.6667 1.7047 1.5529 calculate D2E/DX2 analyti! ! R7 R(2,22) 1.6371 1.1322 2.1692 calculate D2E/DX2 analyti! ! R8 R(3,4) 1.4591 1.3954 1.5586 calculate D2E/DX2 analyti! ! R9 R(3,9) 1.0757 1.07 1.0814 calculate D2E/DX2 analyti! ! R10 R(3,10) 1.0766 1.07 1.0832 calculate D2E/DX2 analyti! ! R11 R(4,5) 1.4633 1.3948 1.5524 calculate D2E/DX2 analyti! ! R12 R(4,7) 1.0757 1.07 1.0814 calculate D2E/DX2 analyti! ! R13 R(4,8) 1.0766 1.07 1.0832 calculate D2E/DX2 analyti! ! R14 R(5,6) 1.4738 1.3951 1.5164 calculate D2E/DX2 analyti! ! R15 R(5,14) 1.0749 1.07 1.0798 calculate D2E/DX2 analyti! ! R16 R(5,17) 1.7534 1.9587 1.5529 calculate D2E/DX2 analyti! ! R17 R(6,13) 1.0706 1.07 1.0713 calculate D2E/DX2 analyti! ! R18 R(15,16) 1.4394 1.3795 1.5161 calculate D2E/DX2 analyti! ! R19 R(15,19) 1.3963 1.3955 1.3841 calculate D2E/DX2 analyti! ! R20 R(15,20) 1.3197 1.4501 1.1893 calculate D2E/DX2 analyti! ! R21 R(16,17) 1.4913 1.4481 1.5353 calculate D2E/DX2 analyti! ! R22 R(16,22) 1.0543 1.07 1.0809 calculate D2E/DX2 analyti! ! R23 R(17,18) 1.4498 1.3796 1.5161 calculate D2E/DX2 analyti! ! R24 R(17,23) 1.0755 1.07 1.0809 calculate D2E/DX2 analyti! ! R25 R(18,19) 1.4011 1.3953 1.3842 calculate D2E/DX2 analyti! ! R26 R(18,21) 1.3347 1.48 1.1894 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 117.0255 120.0007 114.7167 calculate D2E/DX2 analyti! ! A2 A(2,1,12) 120.3617 119.9986 121.0336 calculate D2E/DX2 analyti! ! A3 A(6,1,12) 122.553 120.0008 124.2454 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 118.9594 120.0083 107.5127 calculate D2E/DX2 analyti! ! A5 A(1,2,11) 119.9931 119.9939 113.0138 calculate D2E/DX2 analyti! ! A6 A(1,2,16) 94.6242 83.1948 106.6635 calculate D2E/DX2 analyti! ! A7 A(1,2,22) 77.0897 64.7775 95.2861 calculate D2E/DX2 analyti! ! A8 A(3,2,11) 115.5347 119.9977 111.0087 calculate D2E/DX2 analyti! ! A9 A(3,2,16) 91.8027 79.5537 108.5994 calculate D2E/DX2 analyti! ! A10 A(3,2,22) 129.0061 117.5217 136.4773 calculate D2E/DX2 analyti! ! A11 A(11,2,16) 107.0367 107.4485 109.8534 calculate D2E/DX2 analyti! ! A12 A(11,2,22) 87.7284 87.9386 92.241 calculate D2E/DX2 analyti! ! A13 A(2,3,4) 116.6183 119.9926 109.3544 calculate D2E/DX2 analyti! ! A14 A(2,3,9) 106.9108 107.1898 108.5462 calculate D2E/DX2 analyti! ! A15 A(2,3,10) 108.4278 107.1882 110.1199 calculate D2E/DX2 analyti! ! A16 A(4,3,9) 110.1006 107.1876 110.318 calculate D2E/DX2 analyti! ! A17 A(4,3,10) 106.6882 107.1902 111.1646 calculate D2E/DX2 analyti! ! A18 A(9,3,10) 107.7983 107.5465 107.2852 calculate D2E/DX2 analyti! ! A19 A(3,4,5) 116.1295 119.9949 109.3543 calculate D2E/DX2 analyti! ! A20 A(3,4,7) 109.7798 107.1905 110.3169 calculate D2E/DX2 analyti! ! A21 A(3,4,8) 107.3373 107.1898 111.1644 calculate D2E/DX2 analyti! ! A22 A(5,4,7) 107.7206 107.1906 108.5478 calculate D2E/DX2 analyti! ! A23 A(5,4,8) 107.8911 107.1905 110.1203 calculate D2E/DX2 analyti! ! A24 A(7,4,8) 107.6831 107.5371 107.2846 calculate D2E/DX2 analyti! ! A25 A(4,5,6) 116.6265 120.0057 107.5136 calculate D2E/DX2 analyti! ! A26 A(4,5,14) 116.3157 119.9945 111.011 calculate D2E/DX2 analyti! ! A27 A(4,5,17) 89.7061 74.5004 108.5986 calculate D2E/DX2 analyti! ! A28 A(6,5,14) 121.1952 119.9998 113.0118 calculate D2E/DX2 analyti! ! A29 A(6,5,17) 93.7707 80.7892 106.6629 calculate D2E/DX2 analyti! ! A30 A(14,5,17) 110.2042 115.3011 109.8534 calculate D2E/DX2 analyti! ! A31 A(1,6,5) 120.1522 119.9977 114.7176 calculate D2E/DX2 analyti! ! A32 A(1,6,13) 120.713 120.006 124.2462 calculate D2E/DX2 analyti! ! A33 A(5,6,13) 119.0889 119.9963 121.0319 calculate D2E/DX2 analyti! ! A34 A(16,15,19) 107.7487 110.0855 108.8711 calculate D2E/DX2 analyti! ! A35 A(16,15,20) 127.9817 125.4962 129.1097 calculate D2E/DX2 analyti! ! A36 A(19,15,20) 122.5453 122.3655 122.0087 calculate D2E/DX2 analyti! ! A37 A(2,16,15) 112.7909 120.8936 111.3284 calculate D2E/DX2 analyti! ! A38 A(2,16,17) 112.4763 113.164 109.8049 calculate D2E/DX2 analyti! ! A39 A(2,16,22) 69.8717 40.6178 109.593 calculate D2E/DX2 analyti! ! A40 A(15,16,17) 107.9673 106.6442 104.724 calculate D2E/DX2 analyti! ! A41 A(15,16,22) 120.5389 126.6779 108.7477 calculate D2E/DX2 analyti! ! A42 A(17,16,22) 126.1899 126.6779 112.5772 calculate D2E/DX2 analyti! ! A43 A(5,17,16) 111.0568 109.5547 109.8049 calculate D2E/DX2 analyti! ! A44 A(5,17,18) 115.4986 125.5981 111.33 calculate D2E/DX2 analyti! ! A45 A(5,17,23) 69.8156 39.9215 109.5943 calculate D2E/DX2 analyti! ! A46 A(16,17,18) 104.2818 106.5872 104.7221 calculate D2E/DX2 analyti! ! A47 A(16,17,23) 127.3915 126.7064 112.5777 calculate D2E/DX2 analyti! ! A48 A(18,17,23) 123.1605 126.7064 108.7461 calculate D2E/DX2 analyti! ! A49 A(17,18,19) 109.5799 110.1239 108.8711 calculate D2E/DX2 analyti! ! A50 A(17,18,21) 125.1616 121.502 129.1097 calculate D2E/DX2 analyti! ! A51 A(19,18,21) 124.7679 127.6419 122.0086 calculate D2E/DX2 analyti! ! A52 A(15,19,18) 110.2061 106.5591 112.8115 calculate D2E/DX2 analyti! ! A53 A(2,22,16) 72.9211 101.4111 42.4087 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 29.8323 0.0332 58.1427 calculate D2E/DX2 analyti! ! D2 D(6,1,2,11) -177.5146 -179.9668 -179.0054 calculate D2E/DX2 analyti! ! D3 D(6,1,2,16) -64.804 -73.7192 -58.1886 calculate D2E/DX2 analyti! ! D4 D(6,1,2,22) -97.841 -108.4969 -84.3039 calculate D2E/DX2 analyti! ! D5 D(12,1,2,3) -152.9088 -179.9691 -121.1382 calculate D2E/DX2 analyti! ! D6 D(12,1,2,11) -0.2557 0.0309 1.7137 calculate D2E/DX2 analyti! ! D7 D(12,1,2,16) 112.4549 106.2785 122.5305 calculate D2E/DX2 analyti! ! D8 D(12,1,2,22) 79.4179 71.5009 96.4152 calculate D2E/DX2 analyti! ! D9 D(2,1,6,5) 1.4133 0.0142 -0.0016 calculate D2E/DX2 analyti! ! D10 D(2,1,6,13) 178.9271 -179.9814 -179.2544 calculate D2E/DX2 analyti! ! D11 D(12,1,6,5) -175.7806 -179.9835 179.253 calculate D2E/DX2 analyti! ! D12 D(12,1,6,13) 1.7332 0.0208 0.0002 calculate D2E/DX2 analyti! ! D13 D(1,2,3,4) -30.0493 -0.0569 -54.8612 calculate D2E/DX2 analyti! ! D14 D(1,2,3,9) 93.6032 122.3345 65.5387 calculate D2E/DX2 analyti! ! D15 D(1,2,3,10) -150.4173 -122.4503 -177.2884 calculate D2E/DX2 analyti! ! D16 D(11,2,3,4) 176.1137 179.9431 -178.9395 calculate D2E/DX2 analyti! ! D17 D(11,2,3,9) -60.2338 -57.6655 -58.5395 calculate D2E/DX2 analyti! ! D18 D(11,2,3,10) 55.7457 57.5497 58.6334 calculate D2E/DX2 analyti! ! D19 D(16,2,3,4) 66.2432 75.7243 60.191 calculate D2E/DX2 analyti! ! D20 D(16,2,3,9) -170.1043 -161.8844 -179.409 calculate D2E/DX2 analyti! ! D21 D(16,2,3,10) -54.1248 -46.6691 -62.2361 calculate D2E/DX2 analyti! ! D22 D(22,2,3,4) 66.8203 75.2308 63.3376 calculate D2E/DX2 analyti! ! D23 D(22,2,3,9) -169.5272 -162.3778 -176.2624 calculate D2E/DX2 analyti! ! D24 D(22,2,3,10) -53.5477 -47.1626 -59.0895 calculate D2E/DX2 analyti! ! D25 D(1,2,16,15) -177.1546 -168.8138 170.6394 calculate D2E/DX2 analyti! ! D26 D(1,2,16,17) 60.4377 62.9391 55.1329 calculate D2E/DX2 analyti! ! D27 D(1,2,16,22) -61.4959 -57.0014 -69.0147 calculate D2E/DX2 analyti! ! D28 D(3,2,16,15) 63.5996 68.8989 55.0356 calculate D2E/DX2 analyti! ! D29 D(3,2,16,17) -58.8081 -59.3482 -60.4709 calculate D2E/DX2 analyti! ! D30 D(3,2,16,22) 179.2583 -179.2887 175.3815 calculate D2E/DX2 analyti! ! D31 D(11,2,16,15) -53.8333 -49.4581 -66.5438 calculate D2E/DX2 analyti! ! D32 D(11,2,16,17) -176.2411 -177.7052 177.9497 calculate D2E/DX2 analyti! ! D33 D(11,2,16,22) 61.8254 62.3543 53.8021 calculate D2E/DX2 analyti! ! D34 D(1,2,22,16) 116.0203 112.9949 116.0667 calculate D2E/DX2 analyti! ! D35 D(3,2,22,16) -0.954 0.7887 -6.3626 calculate D2E/DX2 analyti! ! D36 D(11,2,22,16) -122.4892 -122.2615 -130.5711 calculate D2E/DX2 analyti! ! D37 D(2,3,4,5) -0.5851 0.0332 0.0002 calculate D2E/DX2 analyti! ! D38 D(2,3,4,7) 121.8733 122.4308 119.3124 calculate D2E/DX2 analyti! ! D39 D(2,3,4,8) -121.3555 -122.3637 -121.8002 calculate D2E/DX2 analyti! ! D40 D(9,3,4,5) -122.5822 -122.3592 -119.3107 calculate D2E/DX2 analyti! ! D41 D(9,3,4,7) -0.1238 0.0384 0.0015 calculate D2E/DX2 analyti! ! D42 D(9,3,4,8) 116.6474 115.2439 118.8889 calculate D2E/DX2 analyti! ! D43 D(10,3,4,5) 120.7053 122.4256 121.8003 calculate D2E/DX2 analyti! ! D44 D(10,3,4,7) -116.8363 -115.1768 -118.8875 calculate D2E/DX2 analyti! ! D45 D(10,3,4,8) -0.0651 0.0287 -0.0001 calculate D2E/DX2 analyti! ! D46 D(3,4,5,6) 30.1249 0.0143 54.8601 calculate D2E/DX2 analyti! ! D47 D(3,4,5,14) -176.4513 -179.9889 178.9381 calculate D2E/DX2 analyti! ! D48 D(3,4,5,17) -63.9462 -69.3784 -60.1915 calculate D2E/DX2 analyti! ! D49 D(7,4,5,6) -93.4101 -122.3833 -65.5395 calculate D2E/DX2 analyti! ! D50 D(7,4,5,14) 60.0137 57.6136 58.5385 calculate D2E/DX2 analyti! ! D51 D(7,4,5,17) 172.5187 168.2241 179.4089 calculate D2E/DX2 analyti! ! D52 D(8,4,5,6) 150.5983 122.4108 177.2872 calculate D2E/DX2 analyti! ! D53 D(8,4,5,14) -55.9779 -57.5924 -58.6349 calculate D2E/DX2 analyti! ! D54 D(8,4,5,17) 56.5271 53.0182 62.2356 calculate D2E/DX2 analyti! ! D55 D(4,5,6,1) -31.7472 -0.0379 -58.1409 calculate D2E/DX2 analyti! ! D56 D(4,5,6,13) 150.6988 179.9577 121.1383 calculate D2E/DX2 analyti! ! D57 D(14,5,6,1) 176.2099 179.9652 179.0048 calculate D2E/DX2 analyti! ! D58 D(14,5,6,13) -1.3441 -0.0391 -1.716 calculate D2E/DX2 analyti! ! D59 D(17,5,6,1) 59.8167 65.9917 58.1896 calculate D2E/DX2 analyti! ! D60 D(17,5,6,13) -117.7373 -114.0126 -122.5312 calculate D2E/DX2 analyti! ! D61 D(4,5,17,16) 63.2845 65.7846 60.4742 calculate D2E/DX2 analyti! ! D62 D(4,5,17,18) -55.1723 -63.0336 -55.0309 calculate D2E/DX2 analyti! ! D63 D(4,5,17,23) -173.2282 -169.8876 -175.3767 calculate D2E/DX2 analyti! ! D64 D(6,5,17,16) -53.383 -59.0149 -55.1299 calculate D2E/DX2 analyti! ! D65 D(6,5,17,18) -171.8398 172.1668 -170.6351 calculate D2E/DX2 analyti! ! D66 D(6,5,17,23) 70.1043 65.3128 69.0192 calculate D2E/DX2 analyti! ! D67 D(14,5,17,16) -178.6486 -177.9368 -177.944 calculate D2E/DX2 analyti! ! D68 D(14,5,17,18) 62.8946 53.2449 66.5509 calculate D2E/DX2 analyti! ! D69 D(14,5,17,23) -55.1613 -53.6091 -53.7949 calculate D2E/DX2 analyti! ! D70 D(19,15,16,2) -120.2534 -131.0905 -118.6674 calculate D2E/DX2 analyti! ! D71 D(19,15,16,17) 4.6499 0.0053 -0.0677 calculate D2E/DX2 analyti! ! D72 D(19,15,16,22) 160.4367 -179.9947 120.4896 calculate D2E/DX2 analyti! ! D73 D(20,15,16,2) 44.8825 32.8304 60.1525 calculate D2E/DX2 analyti! ! D74 D(20,15,16,17) 169.7859 163.9262 178.7522 calculate D2E/DX2 analyti! ! D75 D(20,15,16,22) -34.4274 -16.0738 -60.6905 calculate D2E/DX2 analyti! ! D76 D(16,15,19,18) -4.5634 -0.0069 0.1193 calculate D2E/DX2 analyti! ! D77 D(20,15,19,18) -170.685 -164.5232 -178.8008 calculate D2E/DX2 analyti! ! D78 D(2,16,17,5) -2.93 -3.3224 -0.0017 calculate D2E/DX2 analyti! ! D79 D(2,16,17,18) 122.1002 135.2982 119.6254 calculate D2E/DX2 analyti! ! D80 D(2,16,17,23) -83.0786 -44.7018 -122.3974 calculate D2E/DX2 analyti! ! D81 D(15,16,17,5) -128.0207 -138.6223 -119.628 calculate D2E/DX2 analyti! ! D82 D(15,16,17,18) -2.9905 -0.0016 -0.0009 calculate D2E/DX2 analyti! ! D83 D(15,16,17,23) 151.8307 179.9984 117.9763 calculate D2E/DX2 analyti! ! D84 D(22,16,17,5) 77.9357 41.3777 122.3921 calculate D2E/DX2 analyti! ! D85 D(22,16,17,18) -157.034 179.9984 -117.9808 calculate D2E/DX2 analyti! ! D86 D(22,16,17,23) -2.2129 -0.0016 -0.0036 calculate D2E/DX2 analyti! ! D87 D(15,16,22,2) 105.2356 96.6034 121.9049 calculate D2E/DX2 analyti! ! D88 D(17,16,22,2) -103.6719 -83.3966 -122.513 calculate D2E/DX2 analyti! ! D89 D(5,17,18,19) 122.4224 129.9942 118.6687 calculate D2E/DX2 analyti! ! D90 D(5,17,18,21) -49.8403 -40.9091 -60.1498 calculate D2E/DX2 analyti! ! D91 D(16,17,18,19) 0.27 -0.0027 0.0692 calculate D2E/DX2 analyti! ! D92 D(16,17,18,21) -171.9927 -170.906 -178.7493 calculate D2E/DX2 analyti! ! D93 D(23,17,18,19) -155.9155 179.9973 -120.4869 calculate D2E/DX2 analyti! ! D94 D(23,17,18,21) 31.8217 9.094 60.6946 calculate D2E/DX2 analyti! ! D95 D(17,18,19,15) 2.6681 0.0059 -0.12 calculate D2E/DX2 analyti! ! D96 D(21,18,19,15) 174.9682 170.2044 178.7989 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666415 1.101224 0.218948 2 6 0 -0.273081 1.121572 -0.159897 3 6 0 0.508764 2.342321 0.071734 4 6 0 -0.219975 3.605310 0.018651 5 6 0 -1.650685 3.511998 -0.273737 6 6 0 -2.338222 2.288292 0.175536 7 1 0 -0.109990 4.128563 0.952075 8 1 0 0.235968 4.206764 -0.749106 9 1 0 0.986382 2.231051 1.029147 10 1 0 1.280762 2.399137 -0.676530 11 1 0 0.291286 0.207019 -0.181541 12 1 0 -2.144080 0.177980 0.475388 13 1 0 -3.377541 2.337952 0.427736 14 1 0 -2.178699 4.443118 -0.371999 15 6 0 0.628529 1.620092 -2.536198 16 6 0 -0.570518 1.549410 -1.743024 17 6 0 -1.275318 2.858698 -1.856984 18 6 0 -0.393681 3.669568 -2.673738 19 8 0 0.737038 2.922224 -3.028590 20 8 0 1.630241 0.761663 -2.572242 21 8 0 -0.549607 4.973582 -2.911807 22 1 0 -1.016997 0.618635 -1.528714 23 1 0 -2.331730 3.041299 -1.771839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444062 0.000000 3 C 2.508665 1.468048 0.000000 4 C 2.898750 2.490714 1.459116 0.000000 5 C 2.460655 2.761321 2.480064 1.463259 0.000000 6 C 1.364676 2.395529 2.849390 2.499223 1.473774 7 H 3.482056 3.210152 2.085310 1.075719 2.063131 8 H 3.768364 3.181934 2.055321 1.076606 2.065946 9 H 2.995040 2.056945 1.075704 2.089256 3.208186 10 H 3.342501 2.076899 1.076619 2.047033 3.161343 11 H 2.189197 1.074888 2.161240 3.442360 3.834402 12 H 1.070656 2.189655 3.447447 3.956940 3.452580 13 H 2.121566 3.385641 3.902579 3.426918 2.202834 14 H 3.432187 3.835236 3.439870 2.165901 1.074913 15 C 3.623095 2.590024 2.708739 3.344891 3.727312 16 C 2.291548 1.666675 2.255417 2.730037 2.679052 17 C 2.747939 2.627202 2.677602 2.277978 1.753389 18 C 4.072331 3.581372 3.180191 2.698752 2.713834 19 O 4.431605 3.534414 3.162342 3.266214 3.693002 20 O 4.332895 3.093796 3.278231 4.268765 4.859212 21 O 5.103337 4.742095 4.116456 3.250909 3.210610 22 H 1.925865 1.637075 2.803654 3.456849 3.216843 23 H 2.858280 3.243723 3.457707 2.825503 1.711633 6 7 8 9 10 6 C 0.000000 7 H 2.992428 0.000000 8 H 3.340950 1.737763 0.000000 9 H 3.432917 2.192834 2.762018 0.000000 10 H 3.719590 2.752719 2.089109 1.739036 0.000000 11 H 3.372463 4.101781 4.040191 2.458787 2.455495 12 H 2.140332 4.468988 4.836849 3.784382 4.241461 13 H 1.070633 3.762726 4.234957 4.406467 4.787790 14 H 2.229016 2.476222 2.455339 4.107821 4.029699 15 C 4.074506 4.359574 3.168386 3.634971 2.119124 16 C 2.711382 3.758680 2.949546 3.251693 2.299279 17 C 2.363528 3.295658 2.308389 3.720078 2.852756 18 C 3.715848 3.665744 2.095053 4.205386 2.899414 19 O 4.486147 4.244809 2.664049 4.123727 2.470110 20 O 5.062566 5.175445 4.139630 3.942545 2.529264 21 O 4.465603 3.979561 2.425369 5.041018 3.869689 22 H 2.727244 4.392786 3.879739 3.627129 3.029208 23 H 2.087901 3.679399 2.999560 4.417227 3.829122 11 12 13 14 15 11 H 0.000000 12 H 2.522579 0.000000 13 H 4.286301 2.487806 0.000000 14 H 4.907303 4.348639 2.551180 0.000000 15 C 2.766751 4.340126 5.034761 4.531419 0.000000 16 C 2.232251 3.046025 3.635020 3.583225 1.439387 17 C 3.506102 3.657999 3.148089 2.351949 2.370676 18 C 4.320818 5.017179 4.505082 3.013748 2.294380 19 O 3.959383 5.301846 5.405304 4.227542 1.396343 20 O 2.795689 4.886126 6.046688 5.736044 1.319707 21 O 5.557119 6.083850 5.108454 3.063651 3.574211 22 H 1.922473 2.341135 3.515098 4.161035 2.173866 23 H 4.176409 3.644699 2.535063 1.986974 3.371528 16 17 18 19 20 16 C 0.000000 17 C 1.491296 0.000000 18 C 2.322191 1.449787 0.000000 19 O 2.290633 2.329435 1.401059 0.000000 20 O 2.480220 3.653960 3.544358 2.382035 0.000000 21 O 3.618210 2.472255 1.334707 2.424286 4.754714 22 H 1.054331 2.278678 3.317800 3.260796 2.849083 23 H 2.308339 1.075453 2.228044 3.318273 4.640538 21 22 23 21 O 0.000000 22 H 4.593143 0.000000 23 H 2.865172 2.767116 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 -2.199276 -0.850712 -0.586335 2 6 0 -1.117819 -1.395766 0.200228 3 6 0 -0.651682 -0.654086 1.378275 4 6 0 -0.780598 0.798503 1.329441 5 6 0 -1.350020 1.353996 0.101306 6 6 0 -2.318464 0.508354 -0.619123 7 1 0 -1.383651 1.138331 2.152858 8 1 0 0.205467 1.212454 1.453549 9 1 0 -1.186950 -1.044446 2.225769 10 1 0 0.393733 -0.867003 1.522776 11 1 0 -0.955340 -2.457959 0.227277 12 1 0 -2.840131 -1.498939 -1.147949 13 1 0 -3.088599 0.975932 -1.197497 14 1 0 -1.391864 2.426222 0.037925 15 6 0 1.404037 -1.121561 -0.322535 16 6 0 0.083688 -0.742081 -0.752076 17 6 0 0.025959 0.747315 -0.800355 18 6 0 1.325210 1.171458 -0.316688 19 8 0 2.102044 0.046632 -0.009669 20 8 0 1.830029 -2.319467 0.031273 21 8 0 1.670633 2.431947 -0.045963 22 1 0 -0.507048 -1.406680 -1.318605 23 1 0 -0.593480 1.356676 -1.434053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2318236 1.0094422 0.6933677 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 481.3744015707 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) = 0.961396858522E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.64D-03 Max=2.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.98D-04 Max=5.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.29D-04 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.64D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.70D-06 Max=3.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.21D-07 Max=1.04D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.96D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 35 RMS=4.14D-08 Max=3.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.72D-09 Max=6.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.64816 -1.48375 -1.37788 -1.32143 -1.25981 Alpha occ. eigenvalues -- -1.23441 -1.19772 -0.99111 -0.92425 -0.91109 Alpha occ. eigenvalues -- -0.84580 -0.80290 -0.70034 -0.68100 -0.67115 Alpha occ. eigenvalues -- -0.66840 -0.62554 -0.59826 -0.58329 -0.56673 Alpha occ. eigenvalues -- -0.55806 -0.55608 -0.54380 -0.53459 -0.52771 Alpha occ. eigenvalues -- -0.47669 -0.46940 -0.46693 -0.45019 -0.44018 Alpha occ. eigenvalues -- -0.42939 -0.42580 -0.38675 -0.37091 Alpha virt. eigenvalues -- -0.03192 -0.00047 0.00506 0.03795 0.05207 Alpha virt. eigenvalues -- 0.08133 0.08915 0.09867 0.10301 0.10535 Alpha virt. eigenvalues -- 0.11192 0.11674 0.12127 0.12695 0.13432 Alpha virt. eigenvalues -- 0.13694 0.14045 0.14396 0.14959 0.15468 Alpha virt. eigenvalues -- 0.15999 0.16565 0.17216 0.17272 0.17892 Alpha virt. eigenvalues -- 0.18817 0.20186 0.20947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.160858 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.045587 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.155535 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156535 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.035282 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163857 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.910910 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897473 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909289 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900025 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853467 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850738 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858501 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849228 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.657175 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.252825 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.249042 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.661302 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.195598 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.304557 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.313262 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.813069 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.805885 Mulliken charges: 1 1 C -0.160858 2 C -0.045587 3 C -0.155535 4 C -0.156535 5 C -0.035282 6 C -0.163857 7 H 0.089090 8 H 0.102527 9 H 0.090711 10 H 0.099975 11 H 0.146533 12 H 0.149262 13 H 0.141499 14 H 0.150772 15 C 0.342825 16 C -0.252825 17 C -0.249042 18 C 0.338698 19 O -0.195598 20 O -0.304557 21 O -0.313262 22 H 0.186931 23 H 0.194115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011596 2 C 0.100945 3 C 0.035151 4 C 0.035081 5 C 0.115490 6 C -0.022357 15 C 0.342825 16 C -0.065894 17 C -0.054927 18 C 0.338698 19 O -0.195598 20 O -0.304557 21 O -0.313262 APT charges: 1 1 C -0.160858 2 C -0.045587 3 C -0.155535 4 C -0.156535 5 C -0.035282 6 C -0.163857 7 H 0.089090 8 H 0.102527 9 H 0.090711 10 H 0.099975 11 H 0.146533 12 H 0.149262 13 H 0.141499 14 H 0.150772 15 C 0.342825 16 C -0.252825 17 C -0.249042 18 C 0.338698 19 O -0.195598 20 O -0.304557 21 O -0.313262 22 H 0.186931 23 H 0.194115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011596 2 C 0.100945 3 C 0.035151 4 C 0.035081 5 C 0.115490 6 C -0.022357 15 C 0.342825 16 C -0.065894 17 C -0.054927 18 C 0.338698 19 O -0.195598 20 O -0.304557 21 O -0.313262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7571 Y= -0.2419 Z= -1.2372 Tot= 5.8935 N-N= 4.813744015707D+02 E-N=-8.636915739327D+02 KE=-4.740594699336D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.040 -2.393 107.926 5.069 -0.915 35.607 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032120923 0.035906955 0.050794718 2 6 0.001133013 0.033894110 -0.042162956 3 6 0.029295161 -0.012624366 0.057149980 4 6 -0.001013070 0.035521564 0.050300961 5 6 0.020064160 -0.057386680 -0.038451921 6 6 0.009124123 -0.013983692 0.033521042 7 1 0.007747299 0.020337069 0.034453111 8 1 0.021559228 0.033803555 -0.016300014 9 1 0.020637576 -0.000229189 0.035163098 10 1 0.039761527 0.000891340 -0.015639578 11 1 0.015486504 -0.025101545 0.011181362 12 1 -0.008502521 -0.017290186 0.006376750 13 1 -0.020251471 0.003303028 0.004107250 14 1 -0.014249840 0.018458447 0.003384233 15 6 0.128933752 -0.090434609 -0.004858627 16 6 -0.024401630 -0.020307422 0.007881054 17 6 -0.029425550 -0.001577141 0.015998266 18 6 -0.021032908 0.166839281 -0.032116386 19 8 0.021292629 0.019353503 -0.030132710 20 8 -0.116352981 0.113058140 -0.012731734 21 8 0.037971779 -0.173433217 0.015792854 22 1 -0.047696474 -0.053517459 -0.070741978 23 1 -0.037959384 -0.015481484 -0.062968774 ------------------------------------------------------------------- Cartesian Forces: Max 0.173433217 RMS 0.048754350 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.176697933 RMS 0.026239830 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00071 0.00476 0.00747 0.01058 0.01181 Eigenvalues --- 0.01403 0.01833 0.01982 0.02062 0.02240 Eigenvalues --- 0.02392 0.02547 0.03490 0.03579 0.03901 Eigenvalues --- 0.04009 0.04056 0.04272 0.04374 0.04585 Eigenvalues --- 0.04618 0.04797 0.05897 0.06280 0.07624 Eigenvalues --- 0.08790 0.09272 0.09631 0.10870 0.11183 Eigenvalues --- 0.11351 0.12146 0.12260 0.13392 0.14826 Eigenvalues --- 0.15242 0.17210 0.18699 0.20379 0.29061 Eigenvalues --- 0.32047 0.32953 0.34978 0.38104 0.38365 Eigenvalues --- 0.39047 0.39207 0.40068 0.40436 0.40814 Eigenvalues --- 0.41547 0.41736 0.42810 0.44569 0.45793 Eigenvalues --- 0.49310 0.51221 0.53926 0.55272 0.62717 Eigenvalues --- 0.64887 0.67895 0.744811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D86 R16 D80 D84 D93 1 0.41837 0.30837 0.22305 0.21437 -0.20517 D94 D83 D85 D72 D75 1 -0.20025 0.19623 0.17649 -0.17534 -0.16867 QST in optimization variable space. Eigenvectors 1 and 19 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03896 0.03896 0.15133 0.04374 2 R2 -0.02428 -0.02428 0.00006 0.00476 3 R3 0.00040 0.00040 -0.00263 0.00747 4 R4 0.05019 0.05019 0.00215 0.01058 5 R5 0.00318 0.00318 0.00015 0.01181 6 R6 -0.04595 -0.04595 0.00661 0.01403 7 R7 0.33925 0.33925 0.00178 0.01833 8 R8 0.05027 0.05027 -0.00115 0.01982 9 R9 0.00371 0.00371 -0.00279 0.02062 10 R10 0.00430 0.00430 -0.00322 0.02240 11 R11 0.04985 0.04985 0.00056 0.02392 12 R12 0.00370 0.00370 0.00032 0.02547 13 R13 0.00431 0.00431 -0.00629 0.03490 14 R14 0.03991 0.03991 0.00492 0.03579 15 R15 0.00316 0.00316 -0.00346 0.03901 16 R16 -0.13430 -0.13430 0.00392 0.04009 17 R17 0.00041 0.00041 -0.00072 0.04056 18 R18 0.04298 0.04298 0.00450 0.04272 19 R19 -0.00223 -0.00223 -0.00074 0.00071 20 R20 -0.08473 -0.08473 -0.00109 0.04585 21 R21 0.02888 0.02888 0.00114 0.04618 22 R22 0.00180 0.00180 0.00121 0.04797 23 R23 0.04446 0.04446 -0.00613 0.05897 24 R24 0.00354 0.00354 0.00511 0.06280 25 R25 -0.00148 -0.00148 -0.00415 0.07624 26 R26 -0.09443 -0.09443 -0.00069 0.08790 27 A1 -0.01712 -0.01712 -0.00042 0.09272 28 A2 0.00348 0.00348 -0.00153 0.09631 29 A3 0.01371 0.01371 -0.00048 0.10870 30 A4 -0.03571 -0.03571 0.00019 0.11183 31 A5 -0.01575 -0.01575 0.00044 0.11351 32 A6 0.06760 0.06760 -0.00045 0.12146 33 A7 0.08873 0.08873 -0.00257 0.12260 34 A8 -0.02216 -0.02216 0.01215 0.13392 35 A9 0.08486 0.08486 0.02841 0.14826 36 A10 0.05697 0.05697 0.00594 0.15242 37 A11 0.00550 0.00550 0.01237 0.17210 38 A12 0.00746 0.00746 -0.01146 0.18699 39 A13 -0.03245 -0.03245 -0.01487 0.20379 40 A14 0.00362 0.00362 0.02677 0.29061 41 A15 0.00949 0.00949 -0.00230 0.32047 42 A16 0.01198 0.01198 0.01353 0.32953 43 A17 0.00974 0.00974 0.00679 0.34978 44 A18 -0.00061 -0.00061 0.00430 0.38104 45 A19 -0.03265 -0.03265 0.00691 0.38365 46 A20 0.01090 0.01090 -0.00042 0.39047 47 A21 0.01090 0.01090 0.00123 0.39207 48 A22 0.00580 0.00580 0.01210 0.40068 49 A23 0.00745 0.00745 0.00805 0.40436 50 A24 -0.00070 -0.00070 -0.00155 0.40814 51 A25 -0.03624 -0.03624 0.00394 0.41547 52 A26 -0.02323 -0.02323 0.00859 0.41736 53 A27 0.10251 0.10251 0.04005 0.42810 54 A28 -0.01586 -0.01586 -0.00564 0.44569 55 A29 0.07594 0.07594 0.00466 0.45793 56 A30 -0.01956 -0.01956 -0.00265 0.49310 57 A31 -0.01607 -0.01607 0.02407 0.51221 58 A32 0.01286 0.01286 0.00801 0.53926 59 A33 0.00324 0.00324 -0.09939 0.55272 60 A34 -0.00521 -0.00521 0.07069 0.62717 61 A35 0.01320 0.01320 -0.02265 0.64887 62 A36 0.00146 0.00146 0.05995 0.67895 63 A37 -0.03205 -0.03205 -0.00182 0.74481 64 A38 -0.00868 -0.00868 0.000001000.00000 65 A39 0.19707 0.19707 0.000001000.00000 66 A40 -0.00391 -0.00391 0.000001000.00000 67 A41 -0.03730 -0.03730 0.000001000.00000 68 A42 -0.03568 -0.03568 0.000001000.00000 69 A43 -0.00016 -0.00016 0.000001000.00000 70 A44 -0.04663 -0.04663 0.000001000.00000 71 A45 0.19875 0.19875 0.000001000.00000 72 A46 -0.00646 -0.00646 0.000001000.00000 73 A47 -0.03641 -0.03641 0.000001000.00000 74 A48 -0.03470 -0.03470 0.000001000.00000 75 A49 -0.00405 -0.00405 0.000001000.00000 76 A50 0.02316 0.02316 0.000001000.00000 77 A51 -0.01603 -0.01603 0.000001000.00000 78 A52 0.01929 0.01929 0.000001000.00000 79 A53 -0.16933 -0.16933 0.000001000.00000 80 D1 0.17576 0.17576 0.000001000.00000 81 D2 -0.00130 -0.00130 0.000001000.00000 82 D3 0.04471 0.04471 0.000001000.00000 83 D4 0.06876 0.06876 0.000001000.00000 84 D5 0.17751 0.17751 0.000001000.00000 85 D6 0.00045 0.00045 0.000001000.00000 86 D7 0.04646 0.04646 0.000001000.00000 87 D8 0.07052 0.07052 0.000001000.00000 88 D9 0.00093 0.00093 0.000001000.00000 89 D10 0.00183 0.00183 0.000001000.00000 90 D11 -0.00053 -0.00053 0.000001000.00000 91 D12 0.00036 0.00036 0.000001000.00000 92 D13 -0.16949 -0.16949 0.000001000.00000 93 D14 -0.17346 -0.17346 0.000001000.00000 94 D15 -0.16754 -0.16754 0.000001000.00000 95 D16 -0.00204 -0.00204 0.000001000.00000 96 D17 -0.00601 -0.00601 0.000001000.00000 97 D18 -0.00009 -0.00009 0.000001000.00000 98 D19 -0.04775 -0.04775 0.000001000.00000 99 D20 -0.05172 -0.05172 0.000001000.00000 100 D21 -0.04580 -0.04580 0.000001000.00000 101 D22 -0.03557 -0.03557 0.000001000.00000 102 D23 -0.03954 -0.03954 0.000001000.00000 103 D24 -0.03362 -0.03362 0.000001000.00000 104 D25 -0.05916 -0.05916 0.000001000.00000 105 D26 -0.02314 -0.02314 0.000001000.00000 106 D27 -0.03660 -0.03660 0.000001000.00000 107 D28 -0.03808 -0.03808 0.000001000.00000 108 D29 -0.00206 -0.00206 0.000001000.00000 109 D30 -0.01552 -0.01552 0.000001000.00000 110 D31 -0.04626 -0.04626 0.000001000.00000 111 D32 -0.01025 -0.01025 0.000001000.00000 112 D33 -0.02371 -0.02371 0.000001000.00000 113 D34 0.01214 0.01214 0.000001000.00000 114 D35 -0.02069 -0.02069 0.000001000.00000 115 D36 -0.02305 -0.02305 0.000001000.00000 116 D37 -0.00232 -0.00232 0.000001000.00000 117 D38 -0.00985 -0.00985 0.000001000.00000 118 D39 0.00121 0.00121 0.000001000.00000 119 D40 0.00716 0.00716 0.000001000.00000 120 D41 -0.00036 -0.00036 0.000001000.00000 121 D42 0.01069 0.01069 0.000001000.00000 122 D43 -0.00380 -0.00380 0.000001000.00000 123 D44 -0.01132 -0.01132 0.000001000.00000 124 D45 -0.00026 -0.00026 0.000001000.00000 125 D46 0.16460 0.16460 0.000001000.00000 126 D47 0.00137 0.00137 0.000001000.00000 127 D48 0.02924 0.02924 0.000001000.00000 128 D49 0.16870 0.16870 0.000001000.00000 129 D50 0.00547 0.00547 0.000001000.00000 130 D51 0.03334 0.03334 0.000001000.00000 131 D52 0.16272 0.16272 0.000001000.00000 132 D53 -0.00051 -0.00051 0.000001000.00000 133 D54 0.02736 0.02736 0.000001000.00000 134 D55 -0.17606 -0.17606 0.000001000.00000 135 D56 -0.17719 -0.17719 0.000001000.00000 136 D57 -0.00188 -0.00188 0.000001000.00000 137 D58 -0.00301 -0.00301 0.000001000.00000 138 D59 -0.02576 -0.02576 0.000001000.00000 139 D60 -0.02689 -0.02689 0.000001000.00000 140 D61 -0.01485 -0.01485 0.000001000.00000 141 D62 0.02618 0.02618 0.000001000.00000 142 D63 -0.01101 -0.01101 0.000001000.00000 143 D64 0.01211 0.01211 0.000001000.00000 144 D65 0.05314 0.05314 0.000001000.00000 145 D66 0.01595 0.01595 0.000001000.00000 146 D67 -0.00125 -0.00125 0.000001000.00000 147 D68 0.03979 0.03979 0.000001000.00000 148 D69 0.00260 0.00260 0.000001000.00000 149 D70 0.03928 0.03928 0.000001000.00000 150 D71 0.00317 0.00317 0.000001000.00000 151 D72 -0.16937 -0.16937 0.000001000.00000 152 D73 0.07886 0.07886 0.000001000.00000 153 D74 0.04276 0.04276 0.000001000.00000 154 D75 -0.12979 -0.12979 0.000001000.00000 155 D76 -0.00388 -0.00388 0.000001000.00000 156 D77 -0.04305 -0.04305 0.000001000.00000 157 D78 0.00930 0.00930 0.000001000.00000 158 D79 -0.05181 -0.05181 0.000001000.00000 159 D80 -0.23656 -0.23656 0.000001000.00000 160 D81 0.05920 0.05920 0.000001000.00000 161 D82 -0.00191 -0.00191 0.000001000.00000 162 D83 -0.18666 -0.18666 0.000001000.00000 163 D84 0.24399 0.24399 0.000001000.00000 164 D85 0.18288 0.18288 0.000001000.00000 165 D86 -0.00187 -0.00187 0.000001000.00000 166 D87 0.07114 0.07114 0.000001000.00000 167 D88 -0.12703 -0.12703 0.000001000.00000 168 D89 -0.03248 -0.03248 0.000001000.00000 169 D90 -0.05497 -0.05497 0.000001000.00000 170 D91 0.00039 0.00039 0.000001000.00000 171 D92 -0.02211 -0.02211 0.000001000.00000 172 D93 0.17611 0.17611 0.000001000.00000 173 D94 0.15361 0.15361 0.000001000.00000 174 D95 0.00258 0.00258 0.000001000.00000 175 D96 0.02868 0.02868 0.000001000.00000 RFO step: Lambda0=1.747707207D-01 Lambda=-4.82999758D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.03560230 RMS(Int)= 0.00139426 Iteration 2 RMS(Cart)= 0.00139672 RMS(Int)= 0.00065040 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00065040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72888 0.04298 0.00000 -0.01039 -0.01008 2.71880 R2 2.57886 -0.02036 0.00000 0.00478 0.00532 2.58418 R3 2.02325 0.02023 0.00000 0.00948 0.00948 2.03273 R4 2.77421 0.07222 0.00000 -0.01053 -0.01070 2.76351 R5 2.03124 0.02926 0.00000 0.01005 0.01005 2.04129 R6 3.14956 0.05505 0.00000 0.05624 0.05595 3.20551 R7 3.09362 0.06104 0.00000 -0.15536 -0.15637 2.93725 R8 2.75733 0.04646 0.00000 -0.01091 -0.01079 2.74654 R9 2.03279 0.04048 0.00000 0.01421 0.01421 2.04700 R10 2.03451 0.03943 0.00000 0.01489 0.01489 2.04940 R11 2.76516 0.06602 0.00000 -0.01405 -0.01377 2.75139 R12 2.03281 0.04058 0.00000 0.01446 0.01446 2.04728 R13 2.03449 0.03964 0.00000 0.01494 0.01494 2.04943 R14 2.78503 0.01701 0.00000 -0.02675 -0.02655 2.75848 R15 2.03129 0.02268 0.00000 0.00782 0.00782 2.03912 R16 3.31343 0.06520 0.00000 0.11933 0.11901 3.43244 R17 2.02320 0.02078 0.00000 0.01004 0.01004 2.03324 R18 2.72005 0.04326 0.00000 -0.00842 -0.00828 2.71177 R19 2.63871 0.01045 0.00000 0.00559 0.00535 2.64405 R20 2.49389 -0.16151 0.00000 -0.00828 -0.00828 2.48560 R21 2.81814 0.01243 0.00000 -0.01704 -0.01732 2.80082 R22 1.99240 0.02149 0.00000 0.01400 0.01568 2.00808 R23 2.73970 0.03593 0.00000 -0.01168 -0.01164 2.72806 R24 2.03231 0.02967 0.00000 0.00796 0.00796 2.04027 R25 2.64762 0.00007 0.00000 0.00262 0.00230 2.64992 R26 2.52223 -0.17670 0.00000 -0.01522 -0.01522 2.50702 A1 2.04248 -0.00024 0.00000 0.01010 0.00934 2.05182 A2 2.10071 -0.00008 0.00000 -0.00491 -0.00458 2.09612 A3 2.13895 0.00008 0.00000 -0.00592 -0.00561 2.13335 A4 2.07623 -0.00322 0.00000 0.01955 0.01753 2.09376 A5 2.09428 0.00482 0.00000 0.01108 0.01071 2.10499 A6 1.65150 -0.00596 0.00000 -0.03452 -0.03453 1.61697 A7 1.34547 -0.00041 0.00000 -0.04376 -0.04236 1.30311 A8 2.01646 -0.01449 0.00000 0.00159 0.00110 2.01756 A9 1.60226 0.03754 0.00000 -0.02870 -0.02724 1.57502 A10 2.25158 0.03229 0.00000 -0.01506 -0.01610 2.23548 A11 1.86814 -0.00269 0.00000 -0.00522 -0.00584 1.86230 A12 1.53115 -0.00066 0.00000 -0.00547 -0.00472 1.52643 A13 2.03537 -0.01668 0.00000 0.00956 0.00865 2.04402 A14 1.86595 0.00542 0.00000 0.00638 0.00655 1.87249 A15 1.89242 0.00932 0.00000 -0.00432 -0.00399 1.88844 A16 1.92162 0.00995 0.00000 0.00047 0.00062 1.92223 A17 1.86206 -0.00058 0.00000 -0.00646 -0.00615 1.85591 A18 1.88143 -0.00722 0.00000 -0.00708 -0.00721 1.87422 A19 2.02684 -0.01984 0.00000 0.00848 0.00807 2.03491 A20 1.91602 0.01238 0.00000 0.00253 0.00247 1.91849 A21 1.87339 -0.00042 0.00000 -0.00742 -0.00719 1.86620 A22 1.88008 0.00656 0.00000 0.00326 0.00340 1.88348 A23 1.88305 0.00955 0.00000 -0.00119 -0.00112 1.88193 A24 1.87943 -0.00800 0.00000 -0.00696 -0.00701 1.87241 A25 2.03552 0.00663 0.00000 0.02987 0.02758 2.06309 A26 2.03009 -0.01494 0.00000 0.00614 0.00524 2.03533 A27 1.56567 0.04428 0.00000 -0.03935 -0.03803 1.52764 A28 2.11526 -0.00485 0.00000 0.00215 0.00156 2.11681 A29 1.63661 -0.00282 0.00000 -0.04055 -0.04026 1.59635 A30 1.92343 -0.00955 0.00000 0.00260 0.00231 1.92574 A31 2.09705 0.00419 0.00000 0.00493 0.00405 2.10110 A32 2.10684 0.00010 0.00000 -0.00250 -0.00209 2.10475 A33 2.07849 -0.00444 0.00000 -0.00292 -0.00254 2.07596 A34 1.88057 0.01390 0.00000 0.00766 0.00793 1.88850 A35 2.23370 0.01690 0.00000 0.01783 0.01769 2.25139 A36 2.13882 -0.02764 0.00000 -0.02648 -0.02663 2.11219 A37 1.96857 0.01128 0.00000 0.01673 0.01696 1.98553 A38 1.96308 0.00100 0.00000 -0.00090 -0.00121 1.96187 A39 1.21949 0.00572 0.00000 -0.10725 -0.10566 1.11384 A40 1.88438 -0.01386 0.00000 -0.00292 -0.00323 1.88116 A41 2.10380 0.00868 0.00000 0.02910 0.02725 2.13105 A42 2.20243 -0.00110 0.00000 0.02001 0.01622 2.21865 A43 1.93831 -0.01396 0.00000 -0.00792 -0.00837 1.92994 A44 2.01583 0.00867 0.00000 0.02144 0.02163 2.03746 A45 1.21851 0.02616 0.00000 -0.09040 -0.08956 1.12896 A46 1.82006 -0.00192 0.00000 0.00632 0.00636 1.82642 A47 2.22340 -0.00324 0.00000 0.01877 0.01547 2.23887 A48 2.14956 -0.00485 0.00000 0.01361 0.01260 2.16215 A49 1.91253 0.01224 0.00000 0.00345 0.00360 1.91613 A50 2.18448 0.02316 0.00000 0.02140 0.02133 2.20581 A51 2.17761 -0.03426 0.00000 -0.02480 -0.02486 2.15275 A52 1.92346 -0.01007 0.00000 -0.01363 -0.01384 1.90961 A53 1.27271 -0.00052 0.00000 0.09363 0.09454 1.36725 D1 0.52067 0.03394 0.00000 -0.08007 -0.08044 0.44023 D2 -3.09821 0.00010 0.00000 -0.00475 -0.00466 -3.10288 D3 -1.13104 -0.00547 0.00000 -0.03014 -0.03104 -1.16209 D4 -1.70765 -0.00258 0.00000 -0.04258 -0.04182 -1.74947 D5 -2.66876 0.02850 0.00000 -0.09701 -0.09721 -2.76597 D6 -0.00446 -0.00534 0.00000 -0.02168 -0.02143 -0.02589 D7 1.96271 -0.01091 0.00000 -0.04707 -0.04781 1.91490 D8 1.38610 -0.00802 0.00000 -0.05951 -0.05859 1.32751 D9 0.02467 -0.00279 0.00000 -0.00576 -0.00544 0.01923 D10 3.12287 -0.00700 0.00000 -0.01931 -0.01902 3.10385 D11 -3.06795 0.00279 0.00000 0.01153 0.01167 -3.05628 D12 0.03025 -0.00142 0.00000 -0.00202 -0.00191 0.02834 D13 -0.52446 -0.02491 0.00000 0.08104 0.08123 -0.44323 D14 1.63368 -0.01910 0.00000 0.09347 0.09357 1.72725 D15 -2.62528 -0.02004 0.00000 0.08636 0.08653 -2.53875 D16 3.07376 0.00246 0.00000 0.00672 0.00681 3.08057 D17 -1.05128 0.00828 0.00000 0.01916 0.01915 -1.03213 D18 0.97295 0.00733 0.00000 0.01204 0.01211 0.98506 D19 1.15616 -0.01102 0.00000 0.02719 0.02714 1.18331 D20 -2.96888 -0.00520 0.00000 0.03962 0.03948 -2.92940 D21 -0.94466 -0.00615 0.00000 0.03250 0.03245 -0.91221 D22 1.16623 -0.00719 0.00000 0.02524 0.02526 1.19150 D23 -2.95881 -0.00138 0.00000 0.03767 0.03760 -2.92121 D24 -0.93458 -0.00232 0.00000 0.03055 0.03056 -0.90402 D25 -3.09193 -0.01317 0.00000 0.01869 0.01855 -3.07338 D26 1.05484 -0.00414 0.00000 0.01058 0.01080 1.06564 D27 -1.07331 -0.00424 0.00000 0.01628 0.01581 -1.05749 D28 1.11002 -0.01359 0.00000 0.00499 0.00518 1.11520 D29 -1.02640 -0.00456 0.00000 -0.00312 -0.00258 -1.02897 D30 3.12865 -0.00466 0.00000 0.00258 0.00244 3.13109 D31 -0.93957 -0.01123 0.00000 0.01469 0.01457 -0.92500 D32 -3.07599 -0.00220 0.00000 0.00658 0.00682 -3.06917 D33 1.07906 -0.00230 0.00000 0.01228 0.01183 1.09089 D34 2.02494 -0.00590 0.00000 -0.00816 -0.00850 2.01644 D35 -0.01665 -0.00642 0.00000 0.00351 0.00330 -0.01335 D36 -2.13784 -0.00060 0.00000 0.01318 0.01309 -2.12475 D37 -0.01021 -0.00153 0.00000 0.00385 0.00372 -0.00649 D38 2.12709 0.00262 0.00000 0.01652 0.01637 2.14347 D39 -2.11805 -0.00055 0.00000 0.00545 0.00536 -2.11269 D40 -2.13946 -0.00453 0.00000 -0.01222 -0.01218 -2.15164 D41 -0.00216 -0.00039 0.00000 0.00044 0.00047 -0.00169 D42 2.03588 -0.00356 0.00000 -0.01063 -0.01054 2.02534 D43 2.10670 -0.00083 0.00000 -0.00046 -0.00055 2.10616 D44 -2.03918 0.00332 0.00000 0.01221 0.01210 -2.02708 D45 -0.00114 0.00015 0.00000 0.00114 0.00109 -0.00005 D46 0.52578 0.02953 0.00000 -0.08014 -0.08083 0.44495 D47 -3.07966 0.00043 0.00000 0.00090 0.00089 -3.07877 D48 -1.11607 0.01024 0.00000 -0.01591 -0.01564 -1.13171 D49 -1.63031 0.02199 0.00000 -0.09209 -0.09269 -1.72300 D50 1.04744 -0.00710 0.00000 -0.01106 -0.01097 1.03646 D51 3.01102 0.00270 0.00000 -0.02786 -0.02749 2.98353 D52 2.62844 0.02307 0.00000 -0.08503 -0.08566 2.54278 D53 -0.97700 -0.00602 0.00000 -0.00399 -0.00395 -0.98094 D54 0.98658 0.00378 0.00000 -0.02080 -0.02047 0.96612 D55 -0.55409 -0.03407 0.00000 0.08630 0.08665 -0.46744 D56 2.63019 -0.03003 0.00000 0.09962 0.10000 2.73019 D57 3.07544 -0.00083 0.00000 -0.00060 -0.00055 3.07489 D58 -0.02346 0.00321 0.00000 0.01272 0.01280 -0.01066 D59 1.04400 0.01470 0.00000 0.02413 0.02408 1.06808 D60 -2.05490 0.01874 0.00000 0.03746 0.03743 -2.01747 D61 1.10452 0.00045 0.00000 0.01056 0.01051 1.11504 D62 -0.96294 0.00742 0.00000 -0.00669 -0.00669 -0.96963 D63 -3.02340 0.00524 0.00000 0.01270 0.01369 -3.00971 D64 -0.93171 -0.00927 0.00000 -0.01548 -0.01577 -0.94748 D65 -2.99917 -0.00231 0.00000 -0.03273 -0.03298 -3.03215 D66 1.22355 -0.00449 0.00000 -0.01334 -0.01259 1.21096 D67 -3.11801 0.00081 0.00000 0.00140 0.00116 -3.11685 D68 1.09772 0.00777 0.00000 -0.01585 -0.01605 1.08167 D69 -0.96275 0.00559 0.00000 0.00354 0.00433 -0.95841 D70 -2.09882 -0.00115 0.00000 -0.01695 -0.01652 -2.11533 D71 0.08116 -0.00233 0.00000 -0.00875 -0.00869 0.07247 D72 2.80015 -0.01665 0.00000 0.09419 0.09418 2.89433 D73 0.78335 0.00776 0.00000 -0.02561 -0.02532 0.75803 D74 2.96332 0.00658 0.00000 -0.01741 -0.01750 2.94583 D75 -0.60087 -0.00774 0.00000 0.08553 0.08537 -0.51550 D76 -0.07965 0.00363 0.00000 0.00995 0.00991 -0.06974 D77 -2.97901 -0.01229 0.00000 0.01040 0.01041 -2.96861 D78 -0.05114 0.00481 0.00000 -0.00208 -0.00233 -0.05347 D79 2.13105 0.00603 0.00000 0.02356 0.02333 2.15438 D80 -1.44999 -0.01807 0.00000 0.11484 0.11534 -1.33466 D81 -2.23438 -0.00017 0.00000 -0.02076 -0.02089 -2.25527 D82 -0.05219 0.00105 0.00000 0.00488 0.00477 -0.04742 D83 2.64995 -0.02305 0.00000 0.09616 0.09677 2.74672 D84 1.36023 0.01245 0.00000 -0.13342 -0.13346 1.22678 D85 -2.74076 0.01366 0.00000 -0.10779 -0.10780 -2.84856 D86 -0.03862 -0.01043 0.00000 -0.01650 -0.01579 -0.05442 D87 1.83671 0.01435 0.00000 -0.04149 -0.04243 1.79428 D88 -1.80942 -0.00527 0.00000 0.07631 0.07733 -1.73208 D89 2.13667 -0.01187 0.00000 0.00837 0.00843 2.14511 D90 -0.86988 -0.01779 0.00000 0.01025 0.01015 -0.85973 D91 0.00471 0.00191 0.00000 0.00090 0.00102 0.00574 D92 -3.00184 -0.00402 0.00000 0.00278 0.00274 -2.99910 D93 -2.72124 0.02422 0.00000 -0.08721 -0.08680 -2.80804 D94 0.55539 0.01830 0.00000 -0.08532 -0.08508 0.47031 D95 0.04657 -0.00356 0.00000 -0.00703 -0.00705 0.03952 D96 3.05377 0.00775 0.00000 -0.00454 -0.00443 3.04934 Item Value Threshold Converged? Maximum Force 0.176698 0.000450 NO RMS Force 0.026240 0.000300 NO Maximum Displacement 0.204801 0.001800 NO RMS Displacement 0.035587 0.001200 NO Predicted change in Energy= 3.655945D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.677687 1.098538 0.190722 2 6 0 -0.274279 1.118722 -0.125473 3 6 0 0.501075 2.343030 0.070658 4 6 0 -0.225395 3.601132 0.028104 5 6 0 -1.658537 3.518280 -0.214992 6 6 0 -2.351274 2.288118 0.155960 7 1 0 -0.075118 4.145623 0.952574 8 1 0 0.212908 4.192017 -0.768708 9 1 0 1.023126 2.245629 1.014771 10 1 0 1.251454 2.397524 -0.710426 11 1 0 0.297673 0.202636 -0.147868 12 1 0 -2.173620 0.163876 0.384450 13 1 0 -3.408950 2.324379 0.350038 14 1 0 -2.188245 4.453914 -0.306395 15 6 0 0.623332 1.616331 -2.543113 16 6 0 -0.563928 1.552189 -1.739655 17 6 0 -1.261771 2.854346 -1.858453 18 6 0 -0.398171 3.656600 -2.691902 19 8 0 0.730580 2.911342 -3.061885 20 8 0 1.639827 0.782672 -2.585868 21 8 0 -0.534646 4.950553 -2.950892 22 1 0 -0.980430 0.628206 -1.420338 23 1 0 -2.305489 3.071813 -1.688041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438729 0.000000 3 C 2.512008 1.462385 0.000000 4 C 2.898029 2.487636 1.453406 0.000000 5 C 2.453594 2.771653 2.475224 1.455973 0.000000 6 C 1.367490 2.400125 2.854153 2.501942 1.459722 7 H 3.526099 3.219313 2.087849 1.083374 2.064942 8 H 3.750263 3.177459 2.050933 1.084511 2.064662 9 H 3.047830 2.062362 1.083224 2.090383 3.212985 10 H 3.328559 2.074938 1.084496 2.043326 3.157467 11 H 2.195297 1.080205 2.161113 3.443013 3.850293 12 H 1.075672 2.186149 3.464270 3.967025 3.446254 13 H 2.127285 3.392032 3.920038 3.445107 2.192853 14 H 3.430211 3.849611 3.439541 2.166081 1.079053 15 C 3.610630 2.626462 2.715665 3.357220 3.774186 16 C 2.274339 1.696283 2.244303 2.727222 2.718139 17 C 2.730378 2.644002 2.662806 2.278346 1.816369 18 C 4.060834 3.611473 3.188393 2.726053 2.782578 19 O 4.434576 3.584097 3.191940 3.307225 3.765775 20 O 4.337641 3.135328 3.284602 4.272660 4.897327 21 O 5.100422 4.767988 4.123307 3.284964 3.286287 22 H 1.817386 1.554327 2.712665 3.392101 3.203938 23 H 2.796016 3.222111 3.391305 2.748112 1.669657 6 7 8 9 10 6 C 0.000000 7 H 3.043978 0.000000 8 H 3.324887 1.745830 0.000000 9 H 3.482232 2.195446 2.761462 0.000000 10 H 3.707053 2.753400 2.074169 1.746857 0.000000 11 H 3.385036 4.110607 4.038290 2.460047 2.458394 12 H 2.143868 4.536604 4.821950 3.866547 4.233092 13 H 1.075946 3.846350 4.225815 4.482340 4.780094 14 H 2.220591 2.478982 2.459240 4.115204 4.027842 15 C 4.072416 4.370924 3.154539 3.635160 2.088909 16 C 2.707315 3.770004 2.918031 3.253685 2.251558 17 C 2.359129 3.313218 2.269711 3.721116 2.800527 18 C 3.714522 3.691302 2.087766 4.213117 2.869283 19 O 4.498974 4.276504 2.677084 4.141001 2.462657 20 O 5.070787 5.174075 4.118471 3.935120 2.505168 21 O 4.476743 4.011998 2.428197 5.046756 3.837681 22 H 2.668190 4.338493 3.814371 3.544016 2.935263 23 H 2.004149 3.619457 2.905572 4.366629 3.749965 11 12 13 14 15 11 H 0.000000 12 H 2.528270 0.000000 13 H 4.299855 2.488976 0.000000 14 H 4.927300 4.345332 2.540855 0.000000 15 C 2.800318 4.301533 5.013078 4.578182 0.000000 16 C 2.257750 3.005053 3.613481 3.621139 1.435006 17 C 3.519876 3.619490 3.125488 2.413681 2.356916 18 C 4.345823 4.981494 4.482522 3.087187 2.286549 19 O 4.001998 5.278274 5.396430 4.300210 1.399171 20 O 2.842827 4.873200 6.040410 5.773055 1.315325 21 O 5.576057 6.059952 5.104366 3.158228 3.553060 22 H 1.853061 2.212818 3.450934 4.163620 2.192959 23 H 4.169024 3.573333 2.435170 1.957778 3.380468 16 17 18 19 20 16 C 0.000000 17 C 1.482130 0.000000 18 C 2.315771 1.443626 0.000000 19 O 2.295940 2.328296 1.402276 0.000000 20 O 2.482895 3.638714 3.524790 2.363167 0.000000 21 O 3.607884 2.473099 1.326655 2.402395 4.715168 22 H 1.062631 2.286219 3.335727 3.291648 2.871945 23 H 2.311916 1.079666 2.233288 3.336302 4.648847 21 22 23 21 O 0.000000 22 H 4.606952 0.000000 23 H 2.874080 2.792609 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 -2.177297 -0.859750 -0.618366 2 6 0 -1.140104 -1.409207 0.213661 3 6 0 -0.658215 -0.657913 1.372070 4 6 0 -0.806409 0.787379 1.332584 5 6 0 -1.415208 1.347624 0.134525 6 6 0 -2.314517 0.500614 -0.643040 7 1 0 -1.381900 1.122926 2.186935 8 1 0 0.188018 1.209458 1.428127 9 1 0 -1.155790 -1.060041 2.246189 10 1 0 0.402659 -0.852799 1.484746 11 1 0 -0.964937 -2.474721 0.242670 12 1 0 -2.771969 -1.507679 -1.237741 13 1 0 -3.051208 0.965307 -1.274709 14 1 0 -1.470887 2.423786 0.078572 15 6 0 1.412804 -1.109015 -0.325641 16 6 0 0.090442 -0.738702 -0.742139 17 6 0 0.027869 0.741426 -0.787022 18 6 0 1.324090 1.175811 -0.323151 19 8 0 2.120092 0.060353 -0.025638 20 8 0 1.864715 -2.287971 0.043031 21 8 0 1.684739 2.422851 -0.049589 22 1 0 -0.560786 -1.423127 -1.228604 23 1 0 -0.650300 1.365427 -1.349507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2394814 0.9964729 0.6906340 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 481.1375692073 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000493 0.001475 -0.003286 Ang= -0.42 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) = 0.132534872828 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0028 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 -0.039977773 0.032863081 0.061283008 2 6 0.007996709 0.030000630 -0.033673159 3 6 0.040401568 -0.012951227 0.061154817 4 6 0.003473766 0.044526983 0.051785637 5 6 0.014081596 -0.044829475 -0.033268761 6 6 0.003870356 -0.020299719 0.041608203 7 1 0.007980494 0.017984890 0.029408866 8 1 0.019162925 0.032077477 -0.012259543 9 1 0.018971098 0.000284100 0.029824698 10 1 0.037294198 0.001087061 -0.011221158 11 1 0.013972594 -0.021967041 0.012664548 12 1 -0.007869440 -0.014673838 0.005470677 13 1 -0.017104300 0.002245163 0.002965767 14 1 -0.012110238 0.015864964 0.003339869 15 6 0.132123824 -0.084764234 -0.008443919 16 6 -0.026046168 -0.018490470 -0.003233592 17 6 -0.029989870 -0.006375438 0.005196524 18 6 -0.014398469 0.162564718 -0.035437991 19 8 0.015727305 0.014848378 -0.026422177 20 8 -0.115259871 0.104033816 -0.010944938 21 8 0.032120466 -0.163819277 0.018109976 22 1 -0.047110743 -0.056583306 -0.081557057 23 1 -0.037310028 -0.013627236 -0.066350296 ------------------------------------------------------------------- Cartesian Forces: Max 0.163819277 RMS 0.047836137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.166620759 RMS 0.026179024 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 --- 0.00087 0.00470 0.00746 0.01041 0.01186 Eigenvalues --- 0.01410 0.01823 0.01973 0.02063 0.02232 Eigenvalues --- 0.02391 0.02535 0.03480 0.03567 0.03910 Eigenvalues --- 0.04012 0.04052 0.04263 0.04574 0.04617 Eigenvalues --- 0.04797 0.04906 0.05815 0.06266 0.07619 Eigenvalues --- 0.08790 0.09271 0.09618 0.10861 0.11180 Eigenvalues --- 0.11349 0.12141 0.12254 0.13255 0.14835 Eigenvalues --- 0.15215 0.17178 0.18649 0.20332 0.28987 Eigenvalues --- 0.32026 0.32884 0.34963 0.38093 0.38366 Eigenvalues --- 0.39047 0.39207 0.40059 0.40428 0.40811 Eigenvalues --- 0.41544 0.41738 0.42781 0.44551 0.45789 Eigenvalues --- 0.49300 0.51199 0.53890 0.55131 0.62603 Eigenvalues --- 0.64873 0.67764 0.744771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D86 R16 D80 D84 D93 1 0.42064 0.30326 0.22332 0.21513 -0.20586 D94 D83 D85 D72 R7 1 -0.20393 0.20021 0.17297 -0.16888 0.16257 QST in optimization variable space. Eigenvectors 1 and 22 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03834 0.03834 0.16552 0.04906 2 R2 -0.02439 -0.02439 -0.00104 0.00470 3 R3 0.00199 0.00199 -0.00274 0.00746 4 R4 0.05281 0.05281 0.00245 0.01041 5 R5 0.00515 0.00515 -0.00106 0.01186 6 R6 -0.03396 -0.03396 0.00623 0.01410 7 R7 0.34562 0.34562 0.00270 0.01823 8 R8 0.05033 0.05033 0.00067 0.01973 9 R9 0.00642 0.00642 -0.00170 0.02063 10 R10 0.00718 0.00718 -0.00485 0.02232 11 R11 0.05048 0.05048 0.00013 0.02391 12 R12 0.00645 0.00645 0.00097 0.02535 13 R13 0.00720 0.00720 -0.00768 0.03480 14 R14 0.04375 0.04375 0.00508 0.03567 15 R15 0.00477 0.00477 -0.00157 0.03910 16 R16 -0.12865 -0.12865 0.00467 0.04012 17 R17 0.00210 0.00210 -0.00058 0.04052 18 R18 0.04433 0.04433 0.00453 0.04263 19 R19 -0.00064 -0.00064 -0.00262 0.04574 20 R20 -0.09470 -0.09470 -0.00007 0.04617 21 R21 0.02897 0.02897 0.00236 0.04797 22 R22 -0.00020 -0.00020 0.00226 0.00087 23 R23 0.04762 0.04762 -0.00838 0.05815 24 R24 0.00521 0.00521 0.00565 0.06266 25 R25 0.00076 0.00076 -0.00404 0.07619 26 R26 -0.10652 -0.10652 -0.00091 0.08790 27 A1 -0.01784 -0.01784 -0.00105 0.09271 28 A2 0.00253 0.00253 -0.00355 0.09618 29 A3 0.01484 0.01484 0.00205 0.10861 30 A4 -0.02647 -0.02647 0.00005 0.11180 31 A5 -0.00916 -0.00916 0.00019 0.11349 32 A6 0.06865 0.06865 -0.00179 0.12141 33 A7 0.08409 0.08409 -0.00318 0.12254 34 A8 -0.02509 -0.02509 0.01860 0.13255 35 A9 0.08395 0.08395 0.02410 0.14835 36 A10 0.06468 0.06468 0.00593 0.15215 37 A11 0.00223 0.00223 0.01404 0.17178 38 A12 0.00340 0.00340 -0.01472 0.18649 39 A13 -0.02962 -0.02962 -0.01810 0.20332 40 A14 0.00306 0.00306 0.02773 0.28987 41 A15 0.00894 0.00894 -0.00304 0.32026 42 A16 0.01566 0.01566 0.01134 0.32884 43 A17 0.00471 0.00471 0.00870 0.34963 44 A18 -0.00100 -0.00100 0.00254 0.38093 45 A19 -0.03134 -0.03134 0.00434 0.38366 46 A20 0.01431 0.01431 -0.00026 0.39047 47 A21 0.00716 0.00716 0.00103 0.39207 48 A22 0.00636 0.00636 0.00918 0.40059 49 A23 0.00654 0.00654 0.00710 0.40428 50 A24 -0.00135 -0.00135 -0.00326 0.40811 51 A25 -0.03041 -0.03041 0.00465 0.41544 52 A26 -0.02297 -0.02297 0.00176 0.41738 53 A27 0.10218 0.10218 0.03599 0.42781 54 A28 -0.00731 -0.00731 -0.00417 0.44551 55 A29 0.07710 0.07710 0.00421 0.45789 56 A30 -0.02566 -0.02566 -0.00174 0.49300 57 A31 -0.01071 -0.01071 0.02622 0.51199 58 A32 0.01052 0.01052 0.01615 0.53890 59 A33 -0.00016 -0.00016 -0.09261 0.55131 60 A34 -0.00805 -0.00805 0.07208 0.62603 61 A35 0.01833 0.01833 -0.02310 0.64873 62 A36 -0.00293 -0.00293 0.05718 0.67764 63 A37 -0.03973 -0.03973 0.00280 0.74477 64 A38 -0.00775 -0.00775 0.000001000.00000 65 A39 0.18940 0.18940 0.000001000.00000 66 A40 -0.00012 -0.00012 0.000001000.00000 67 A41 -0.03280 -0.03280 0.000001000.00000 68 A42 -0.02085 -0.02085 0.000001000.00000 69 A43 0.00149 0.00149 0.000001000.00000 70 A44 -0.05411 -0.05411 0.000001000.00000 71 A45 0.19531 0.19531 0.000001000.00000 72 A46 -0.00925 -0.00925 0.000001000.00000 73 A47 -0.02131 -0.02131 0.000001000.00000 74 A48 -0.02676 -0.02676 0.000001000.00000 75 A49 -0.00347 -0.00347 0.000001000.00000 76 A50 0.02851 0.02851 0.000001000.00000 77 A51 -0.02236 -0.02236 0.000001000.00000 78 A52 0.01992 0.01992 0.000001000.00000 79 A53 -0.17025 -0.17025 0.000001000.00000 80 D1 0.18220 0.18220 0.000001000.00000 81 D2 0.00226 0.00226 0.000001000.00000 82 D3 0.04716 0.04716 0.000001000.00000 83 D4 0.06625 0.06625 0.000001000.00000 84 D5 0.17479 0.17479 0.000001000.00000 85 D6 -0.00514 -0.00514 0.000001000.00000 86 D7 0.03975 0.03975 0.000001000.00000 87 D8 0.05885 0.05885 0.000001000.00000 88 D9 0.00286 0.00286 0.000001000.00000 89 D10 -0.00443 -0.00443 0.000001000.00000 90 D11 0.01096 0.01096 0.000001000.00000 91 D12 0.00367 0.00367 0.000001000.00000 92 D13 -0.17784 -0.17784 0.000001000.00000 93 D14 -0.17588 -0.17588 0.000001000.00000 94 D15 -0.17098 -0.17098 0.000001000.00000 95 D16 -0.01014 -0.01014 0.000001000.00000 96 D17 -0.00817 -0.00817 0.000001000.00000 97 D18 -0.00328 -0.00328 0.000001000.00000 98 D19 -0.05103 -0.05103 0.000001000.00000 99 D20 -0.04907 -0.04907 0.000001000.00000 100 D21 -0.04417 -0.04417 0.000001000.00000 101 D22 -0.03983 -0.03983 0.000001000.00000 102 D23 -0.03787 -0.03787 0.000001000.00000 103 D24 -0.03297 -0.03297 0.000001000.00000 104 D25 -0.05754 -0.05754 0.000001000.00000 105 D26 -0.02045 -0.02045 0.000001000.00000 106 D27 -0.03376 -0.03376 0.000001000.00000 107 D28 -0.03788 -0.03788 0.000001000.00000 108 D29 -0.00079 -0.00079 0.000001000.00000 109 D30 -0.01410 -0.01410 0.000001000.00000 110 D31 -0.04016 -0.04016 0.000001000.00000 111 D32 -0.00307 -0.00307 0.000001000.00000 112 D33 -0.01638 -0.01638 0.000001000.00000 113 D34 0.01508 0.01508 0.000001000.00000 114 D35 -0.01858 -0.01858 0.000001000.00000 115 D36 -0.01510 -0.01510 0.000001000.00000 116 D37 -0.00271 -0.00271 0.000001000.00000 117 D38 -0.00598 -0.00598 0.000001000.00000 118 D39 0.00377 0.00377 0.000001000.00000 119 D40 0.00262 0.00262 0.000001000.00000 120 D41 -0.00066 -0.00066 0.000001000.00000 121 D42 0.00910 0.00910 0.000001000.00000 122 D43 -0.00671 -0.00671 0.000001000.00000 123 D44 -0.00999 -0.00999 0.000001000.00000 124 D45 -0.00024 -0.00024 0.000001000.00000 125 D46 0.17390 0.17390 0.000001000.00000 126 D47 0.00950 0.00950 0.000001000.00000 127 D48 0.03037 0.03037 0.000001000.00000 128 D49 0.17245 0.17245 0.000001000.00000 129 D50 0.00805 0.00805 0.000001000.00000 130 D51 0.02892 0.02892 0.000001000.00000 131 D52 0.16743 0.16743 0.000001000.00000 132 D53 0.00303 0.00303 0.000001000.00000 133 D54 0.02390 0.02390 0.000001000.00000 134 D55 -0.18571 -0.18571 0.000001000.00000 135 D56 -0.17889 -0.17889 0.000001000.00000 136 D57 -0.00940 -0.00940 0.000001000.00000 137 D58 -0.00259 -0.00259 0.000001000.00000 138 D59 -0.02866 -0.02866 0.000001000.00000 139 D60 -0.02184 -0.02184 0.000001000.00000 140 D61 -0.01448 -0.01448 0.000001000.00000 141 D62 0.03535 0.03535 0.000001000.00000 142 D63 -0.01215 -0.01215 0.000001000.00000 143 D64 0.01808 0.01808 0.000001000.00000 144 D65 0.06790 0.06790 0.000001000.00000 145 D66 0.02041 0.02041 0.000001000.00000 146 D67 -0.00251 -0.00251 0.000001000.00000 147 D68 0.04732 0.04732 0.000001000.00000 148 D69 -0.00017 -0.00017 0.000001000.00000 149 D70 0.04987 0.04987 0.000001000.00000 150 D71 0.01166 0.01166 0.000001000.00000 151 D72 -0.14990 -0.14990 0.000001000.00000 152 D73 0.07958 0.07958 0.000001000.00000 153 D74 0.04137 0.04137 0.000001000.00000 154 D75 -0.12019 -0.12019 0.000001000.00000 155 D76 -0.01177 -0.01177 0.000001000.00000 156 D77 -0.04265 -0.04265 0.000001000.00000 157 D78 0.00742 0.00742 0.000001000.00000 158 D79 -0.06417 -0.06417 0.000001000.00000 159 D80 -0.24097 -0.24097 0.000001000.00000 160 D81 0.06409 0.06409 0.000001000.00000 161 D82 -0.00750 -0.00750 0.000001000.00000 162 D83 -0.18430 -0.18430 0.000001000.00000 163 D84 0.23864 0.23864 0.000001000.00000 164 D85 0.16706 0.16706 0.000001000.00000 165 D86 -0.00974 -0.00974 0.000001000.00000 166 D87 0.06348 0.06348 0.000001000.00000 167 D88 -0.12775 -0.12775 0.000001000.00000 168 D89 -0.03835 -0.03835 0.000001000.00000 169 D90 -0.05753 -0.05753 0.000001000.00000 170 D91 0.00101 0.00101 0.000001000.00000 171 D92 -0.01817 -0.01817 0.000001000.00000 172 D93 0.16665 0.16665 0.000001000.00000 173 D94 0.14747 0.14747 0.000001000.00000 174 D95 0.00708 0.00708 0.000001000.00000 175 D96 0.03028 0.03028 0.000001000.00000 RFO step: Lambda0=1.918613900D-01 Lambda=-4.77168884D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.03597242 RMS(Int)= 0.00137922 Iteration 2 RMS(Cart)= 0.00143113 RMS(Int)= 0.00067748 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00067748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71880 0.04972 0.00000 -0.00996 -0.00961 2.70920 R2 2.58418 -0.02078 0.00000 0.00564 0.00617 2.59035 R3 2.03273 0.01736 0.00000 0.00722 0.00722 2.03995 R4 2.76351 0.07656 0.00000 -0.01136 -0.01160 2.75191 R5 2.04129 0.02577 0.00000 0.00691 0.00691 2.04821 R6 3.20551 0.06651 0.00000 0.06104 0.06059 3.26610 R7 2.93725 0.07075 0.00000 -0.14542 -0.14608 2.79118 R8 2.74654 0.05001 0.00000 -0.00921 -0.00913 2.73741 R9 2.04700 0.03511 0.00000 0.01042 0.01042 2.05741 R10 2.04940 0.03394 0.00000 0.01043 0.01043 2.05983 R11 2.75139 0.06790 0.00000 -0.01570 -0.01539 2.73600 R12 2.04728 0.03524 0.00000 0.01093 0.01093 2.05821 R13 2.04943 0.03423 0.00000 0.01055 0.01055 2.05998 R14 2.75848 0.02408 0.00000 -0.02949 -0.02932 2.72916 R15 2.03912 0.01942 0.00000 0.00480 0.00480 2.04392 R16 3.43244 0.07966 0.00000 0.14126 0.14071 3.57314 R17 2.03324 0.01742 0.00000 0.00752 0.00752 2.04076 R18 2.71177 0.04263 0.00000 -0.00914 -0.00904 2.70273 R19 2.64405 0.01025 0.00000 0.00417 0.00397 2.64802 R20 2.48560 -0.15466 0.00000 -0.00066 -0.00066 2.48495 R21 2.80082 0.01510 0.00000 -0.01939 -0.01969 2.78113 R22 2.00808 0.01779 0.00000 0.01235 0.01416 2.02224 R23 2.72806 0.03576 0.00000 -0.01378 -0.01373 2.71433 R24 2.04027 0.02285 0.00000 0.00167 0.00167 2.04194 R25 2.64992 0.00192 0.00000 0.00202 0.00178 2.65169 R26 2.50702 -0.16662 0.00000 -0.00478 -0.00478 2.50224 A1 2.05182 -0.00042 0.00000 0.01081 0.00993 2.06175 A2 2.09612 0.00055 0.00000 -0.00394 -0.00351 2.09262 A3 2.13335 -0.00047 0.00000 -0.00746 -0.00704 2.12631 A4 2.09376 -0.00119 0.00000 0.01662 0.01444 2.10820 A5 2.10499 0.00444 0.00000 0.00611 0.00587 2.11086 A6 1.61697 -0.00447 0.00000 -0.03362 -0.03366 1.58331 A7 1.30311 0.00302 0.00000 -0.03730 -0.03587 1.26724 A8 2.01756 -0.01481 0.00000 0.00369 0.00332 2.02088 A9 1.57502 0.03877 0.00000 -0.02924 -0.02773 1.54729 A10 2.23548 0.02973 0.00000 -0.02409 -0.02512 2.21036 A11 1.86230 -0.00330 0.00000 -0.00355 -0.00422 1.85808 A12 1.52643 0.00041 0.00000 -0.00286 -0.00233 1.52410 A13 2.04402 -0.01736 0.00000 0.00732 0.00623 2.05025 A14 1.87249 0.00515 0.00000 0.00550 0.00571 1.87820 A15 1.88844 0.01034 0.00000 -0.00202 -0.00159 1.88685 A16 1.92223 0.01078 0.00000 -0.00229 -0.00197 1.92027 A17 1.85591 -0.00087 0.00000 -0.00257 -0.00227 1.85363 A18 1.87422 -0.00783 0.00000 -0.00744 -0.00761 1.86661 A19 2.03491 -0.02007 0.00000 0.00830 0.00780 2.04272 A20 1.91849 0.01315 0.00000 -0.00069 -0.00066 1.91784 A21 1.86620 -0.00035 0.00000 -0.00332 -0.00310 1.86310 A22 1.88348 0.00565 0.00000 0.00071 0.00097 1.88445 A23 1.88193 0.01031 0.00000 0.00070 0.00072 1.88265 A24 1.87241 -0.00843 0.00000 -0.00700 -0.00708 1.86533 A25 2.06309 0.00938 0.00000 0.03022 0.02748 2.09057 A26 2.03533 -0.01596 0.00000 0.00544 0.00451 2.03984 A27 1.52764 0.04506 0.00000 -0.04356 -0.04209 1.48555 A28 2.11681 -0.00452 0.00000 -0.00243 -0.00299 2.11382 A29 1.59635 -0.00253 0.00000 -0.04343 -0.04316 1.55320 A30 1.92574 -0.00983 0.00000 0.00649 0.00620 1.93193 A31 2.10110 0.00408 0.00000 0.00209 0.00102 2.10212 A32 2.10475 -0.00073 0.00000 -0.00231 -0.00178 2.10297 A33 2.07596 -0.00355 0.00000 -0.00006 0.00045 2.07640 A34 1.88850 0.01017 0.00000 0.00713 0.00728 1.89578 A35 2.25139 0.01538 0.00000 0.01229 0.01222 2.26361 A36 2.11219 -0.02251 0.00000 -0.01906 -0.01918 2.09301 A37 1.98553 0.01010 0.00000 0.01933 0.01947 2.00500 A38 1.96187 0.00020 0.00000 -0.00271 -0.00300 1.95887 A39 1.11384 0.00744 0.00000 -0.09972 -0.09852 1.01531 A40 1.88116 -0.01206 0.00000 -0.00357 -0.00379 1.87736 A41 2.13105 0.00816 0.00000 0.02404 0.02267 2.15372 A42 2.21865 -0.00084 0.00000 0.01186 0.00837 2.22703 A43 1.92994 -0.01459 0.00000 -0.01022 -0.01070 1.91923 A44 2.03746 0.00752 0.00000 0.02430 0.02447 2.06193 A45 1.12896 0.02815 0.00000 -0.09153 -0.09074 1.03821 A46 1.82642 -0.00141 0.00000 0.00841 0.00844 1.83487 A47 2.23887 -0.00167 0.00000 0.01458 0.01078 2.24965 A48 2.16215 -0.00492 0.00000 0.00771 0.00714 2.16929 A49 1.91613 0.00864 0.00000 0.00143 0.00153 1.91766 A50 2.20581 0.02154 0.00000 0.01540 0.01535 2.22116 A51 2.15275 -0.02911 0.00000 -0.01669 -0.01671 2.13605 A52 1.90961 -0.00511 0.00000 -0.01209 -0.01231 1.89731 A53 1.36725 0.00155 0.00000 0.09457 0.09591 1.46316 D1 0.44023 0.03580 0.00000 -0.08565 -0.08594 0.35430 D2 -3.10288 -0.00074 0.00000 -0.00900 -0.00920 -3.11207 D3 -1.16209 -0.00636 0.00000 -0.03348 -0.03451 -1.19659 D4 -1.74947 -0.00005 0.00000 -0.03990 -0.03914 -1.78861 D5 -2.76597 0.03008 0.00000 -0.09596 -0.09601 -2.86198 D6 -0.02589 -0.00646 0.00000 -0.01931 -0.01927 -0.04517 D7 1.91490 -0.01207 0.00000 -0.04379 -0.04458 1.87031 D8 1.32751 -0.00576 0.00000 -0.05020 -0.04922 1.27830 D9 0.01923 -0.00282 0.00000 -0.00985 -0.00946 0.00977 D10 3.10385 -0.00719 0.00000 -0.01582 -0.01549 3.08836 D11 -3.05628 0.00299 0.00000 0.00054 0.00066 -3.05561 D12 0.02834 -0.00138 0.00000 -0.00544 -0.00537 0.02297 D13 -0.44323 -0.02821 0.00000 0.08756 0.08761 -0.35563 D14 1.72725 -0.02211 0.00000 0.09441 0.09437 1.82162 D15 -2.53875 -0.02340 0.00000 0.08755 0.08762 -2.45113 D16 3.08057 0.00248 0.00000 0.01425 0.01424 3.09481 D17 -1.03213 0.00858 0.00000 0.02110 0.02100 -1.01113 D18 0.98506 0.00728 0.00000 0.01424 0.01425 0.99930 D19 1.18331 -0.01102 0.00000 0.03245 0.03243 1.21573 D20 -2.92940 -0.00492 0.00000 0.03930 0.03919 -2.89021 D21 -0.91221 -0.00622 0.00000 0.03244 0.03244 -0.87977 D22 1.19150 -0.00624 0.00000 0.03323 0.03327 1.22477 D23 -2.92121 -0.00014 0.00000 0.04009 0.04004 -2.88117 D24 -0.90402 -0.00143 0.00000 0.03322 0.03329 -0.87073 D25 -3.07338 -0.01301 0.00000 0.01707 0.01685 -3.05652 D26 1.06564 -0.00484 0.00000 0.00900 0.00912 1.07476 D27 -1.05749 -0.00518 0.00000 0.01282 0.01219 -1.04530 D28 1.11520 -0.01384 0.00000 0.00312 0.00339 1.11859 D29 -1.02897 -0.00567 0.00000 -0.00495 -0.00434 -1.03331 D30 3.13109 -0.00601 0.00000 -0.00113 -0.00127 3.12981 D31 -0.92500 -0.01081 0.00000 0.00968 0.00959 -0.91541 D32 -3.06917 -0.00264 0.00000 0.00161 0.00185 -3.06731 D33 1.09089 -0.00298 0.00000 0.00543 0.00492 1.09582 D34 2.01644 -0.00481 0.00000 -0.00955 -0.00965 2.00679 D35 -0.01335 -0.00795 0.00000 -0.00119 -0.00133 -0.01468 D36 -2.12475 -0.00094 0.00000 0.00650 0.00637 -2.11838 D37 -0.00649 -0.00086 0.00000 0.00643 0.00617 -0.00032 D38 2.14347 0.00250 0.00000 0.01313 0.01292 2.15639 D39 -2.11269 -0.00087 0.00000 0.00266 0.00253 -2.11017 D40 -2.15164 -0.00367 0.00000 -0.00475 -0.00477 -2.15642 D41 -0.00169 -0.00032 0.00000 0.00195 0.00197 0.00028 D42 2.02534 -0.00368 0.00000 -0.00852 -0.00842 2.01692 D43 2.10616 0.00059 0.00000 0.00659 0.00640 2.11255 D44 -2.02708 0.00395 0.00000 0.01329 0.01315 -2.01393 D45 -0.00005 0.00058 0.00000 0.00282 0.00275 0.00270 D46 0.44495 0.03133 0.00000 -0.09244 -0.09326 0.35170 D47 -3.07877 0.00043 0.00000 -0.00398 -0.00393 -3.08270 D48 -1.13171 0.01043 0.00000 -0.01856 -0.01808 -1.14979 D49 -1.72300 0.02378 0.00000 -0.09818 -0.09894 -1.82194 D50 1.03646 -0.00712 0.00000 -0.00973 -0.00962 1.02684 D51 2.98353 0.00288 0.00000 -0.02430 -0.02377 2.95976 D52 2.54278 0.02547 0.00000 -0.09072 -0.09154 2.45124 D53 -0.98094 -0.00543 0.00000 -0.00226 -0.00221 -0.98316 D54 0.96612 0.00456 0.00000 -0.01684 -0.01636 0.94976 D55 -0.46744 -0.03542 0.00000 0.09958 0.09995 -0.36749 D56 2.73019 -0.03121 0.00000 0.10553 0.10597 2.83616 D57 3.07489 -0.00062 0.00000 0.00455 0.00467 3.07956 D58 -0.01066 0.00359 0.00000 0.01050 0.01068 0.00002 D59 1.06808 0.01442 0.00000 0.02708 0.02682 1.09490 D60 -2.01747 0.01863 0.00000 0.03303 0.03283 -1.98464 D61 1.11504 0.00089 0.00000 0.01250 0.01247 1.12750 D62 -0.96963 0.00891 0.00000 -0.00799 -0.00793 -0.97757 D63 -3.00971 0.00750 0.00000 0.01955 0.02084 -2.98888 D64 -0.94748 -0.00885 0.00000 -0.01903 -0.01950 -0.96698 D65 -3.03215 -0.00083 0.00000 -0.03951 -0.03990 -3.07205 D66 1.21096 -0.00224 0.00000 -0.01197 -0.01113 1.19983 D67 -3.11685 0.00011 0.00000 0.00206 0.00174 -3.11511 D68 1.08167 0.00813 0.00000 -0.01843 -0.01867 1.06300 D69 -0.95841 0.00672 0.00000 0.00911 0.01010 -0.94831 D70 -2.11533 -0.00030 0.00000 -0.02238 -0.02197 -2.13730 D71 0.07247 -0.00217 0.00000 -0.01500 -0.01495 0.05751 D72 2.89433 -0.01676 0.00000 0.08182 0.08196 2.97629 D73 0.75803 0.00871 0.00000 -0.02409 -0.02384 0.73419 D74 2.94583 0.00685 0.00000 -0.01672 -0.01683 2.92900 D75 -0.51550 -0.00775 0.00000 0.08010 0.08009 -0.43541 D76 -0.06974 0.00339 0.00000 0.01705 0.01698 -0.05276 D77 -2.96861 -0.01117 0.00000 0.01330 0.01342 -2.95519 D78 -0.05347 0.00530 0.00000 -0.00118 -0.00143 -0.05490 D79 2.15438 0.00480 0.00000 0.02802 0.02774 2.18212 D80 -1.33466 -0.02019 0.00000 0.12128 0.12163 -1.21303 D81 -2.25527 0.00114 0.00000 -0.02153 -0.02159 -2.27686 D82 -0.04742 0.00064 0.00000 0.00768 0.00758 -0.03985 D83 2.74672 -0.02435 0.00000 0.10094 0.10147 2.84819 D84 1.22678 0.01471 0.00000 -0.12728 -0.12705 1.09973 D85 -2.84856 0.01421 0.00000 -0.09808 -0.09788 -2.94644 D86 -0.05442 -0.01078 0.00000 -0.00482 -0.00399 -0.05840 D87 1.79428 0.01347 0.00000 -0.03784 -0.03859 1.75568 D88 -1.73208 -0.00568 0.00000 0.07648 0.07704 -1.65505 D89 2.14511 -0.01298 0.00000 0.01112 0.01125 2.15636 D90 -0.85973 -0.01888 0.00000 0.01155 0.01146 -0.84826 D91 0.00574 0.00209 0.00000 0.00247 0.00258 0.00832 D92 -2.99910 -0.00381 0.00000 0.00290 0.00279 -2.99630 D93 -2.80804 0.02489 0.00000 -0.08726 -0.08667 -2.89471 D94 0.47031 0.01899 0.00000 -0.08684 -0.08646 0.38386 D95 0.03952 -0.00344 0.00000 -0.01237 -0.01233 0.02718 D96 3.04934 0.00688 0.00000 -0.00982 -0.00961 3.03973 Item Value Threshold Converged? Maximum Force 0.166621 0.000450 NO RMS Force 0.026179 0.000300 NO Maximum Displacement 0.183398 0.001800 NO RMS Displacement 0.036029 0.001200 NO Predicted change in Energy= 4.369494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688258 1.098866 0.161493 2 6 0 -0.276930 1.117213 -0.089812 3 6 0 0.492791 2.343079 0.069688 4 6 0 -0.232809 3.596454 0.039201 5 6 0 -1.666535 3.522566 -0.148358 6 6 0 -2.364692 2.290831 0.136495 7 1 0 -0.041921 4.157323 0.953124 8 1 0 0.182404 4.179880 -0.782697 9 1 0 1.055258 2.260445 0.998207 10 1 0 1.221182 2.393491 -0.739655 11 1 0 0.297888 0.198512 -0.108038 12 1 0 -2.198963 0.157136 0.294285 13 1 0 -3.435805 2.315977 0.271850 14 1 0 -2.198336 4.461101 -0.227026 15 6 0 0.621022 1.612085 -2.551788 16 6 0 -0.554270 1.554172 -1.738849 17 6 0 -1.244792 2.847827 -1.863609 18 6 0 -0.403531 3.641215 -2.715632 19 8 0 0.720821 2.896452 -3.103159 20 8 0 1.651790 0.796847 -2.597279 21 8 0 -0.530899 4.929643 -2.993198 22 1 0 -0.938926 0.646144 -1.323288 23 1 0 -2.264057 3.100214 -1.608685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433644 0.000000 3 C 2.512661 1.456248 0.000000 4 C 2.893308 2.482987 1.448576 0.000000 5 C 2.443523 2.778517 2.470106 1.447830 0.000000 6 C 1.370755 2.405690 2.858741 2.501808 1.444207 7 H 3.562480 3.222610 2.087549 1.089159 2.062899 8 H 3.726059 3.173486 2.048595 1.090094 2.062286 9 H 3.094549 2.065306 1.088736 2.088954 3.211810 10 H 3.309526 2.072565 1.090014 2.041525 3.156478 11 H 2.197285 1.083864 2.160727 3.442285 3.861337 12 H 1.079494 2.182541 3.474813 3.969853 3.435918 13 H 2.132477 3.397988 3.933888 3.457302 2.182372 14 H 3.422828 3.859044 3.437473 2.163745 1.081596 15 C 3.599731 2.666935 2.724505 3.373421 3.828750 16 C 2.259321 1.728344 2.233722 2.726851 2.764303 17 C 2.712299 2.660477 2.647943 2.281499 1.890827 18 C 4.048693 3.644386 3.201024 2.760481 2.863591 19 O 4.437672 3.638882 3.228804 3.357654 3.849979 20 O 4.342575 3.179621 3.293451 4.282585 4.943485 21 O 5.095724 4.798830 4.137574 3.325913 3.370852 22 H 1.723667 1.477026 2.621027 3.325554 3.191188 23 H 2.733216 3.191855 3.315177 2.662283 1.633391 6 7 8 9 10 6 C 0.000000 7 H 3.089651 0.000000 8 H 3.301684 1.750400 0.000000 9 H 3.526971 2.191799 2.760023 0.000000 10 H 3.692786 2.751733 2.066906 1.750828 0.000000 11 H 3.395133 4.112630 4.039777 2.459462 2.463605 12 H 2.145930 4.592210 4.797215 3.938193 4.215176 13 H 1.079925 3.920860 4.204479 4.549761 4.766202 14 H 2.206784 2.476926 2.460849 4.114603 4.028760 15 C 4.074561 4.382024 3.148911 3.634748 2.062671 16 C 2.708728 3.779632 2.889855 3.252826 2.203424 17 C 2.358991 3.331015 2.231507 3.718231 2.747858 18 C 3.715416 3.722486 2.090388 4.222226 2.846224 19 O 4.514701 4.315669 2.705850 4.163839 2.467687 20 O 5.083073 5.173665 4.110562 3.927530 2.487059 21 O 4.485654 4.050806 2.440750 5.056859 3.818417 22 H 2.620834 4.279609 3.746587 3.460069 2.839000 23 H 1.926364 3.552215 2.798768 4.303365 3.660814 11 12 13 14 15 11 H 0.000000 12 H 2.529396 0.000000 13 H 4.309111 2.488147 0.000000 14 H 4.941150 4.335422 2.526216 0.000000 15 C 2.841569 4.262549 4.992619 4.633594 0.000000 16 C 2.285505 2.964853 3.595344 3.665897 1.430222 17 C 3.532813 3.578655 3.105413 2.488032 2.341348 18 C 4.375356 4.941860 4.458250 3.175956 2.279018 19 O 4.053209 5.250868 5.385645 4.386541 1.401274 20 O 2.896097 4.857846 6.035170 5.819650 1.314977 21 O 5.603092 6.030489 5.092177 3.263676 3.539485 22 H 1.790786 2.107928 3.401060 4.164349 2.208098 23 H 4.151552 3.505316 2.350411 1.940441 3.380481 16 17 18 19 20 16 C 0.000000 17 C 1.471710 0.000000 18 C 2.309238 1.436359 0.000000 19 O 2.299764 2.324324 1.403216 0.000000 20 O 2.485386 3.624221 3.511237 2.351800 0.000000 21 O 3.601075 2.473776 1.324126 2.390137 4.690510 22 H 1.070124 2.287556 3.346001 3.314603 2.890947 23 H 2.308801 1.080549 2.231496 3.344319 4.649374 21 22 23 21 O 0.000000 22 H 4.615566 0.000000 23 H 2.875329 2.803549 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 -2.148527 -0.870981 -0.657371 2 6 0 -1.160618 -1.425190 0.221392 3 6 0 -0.668431 -0.666457 1.362765 4 6 0 -0.842190 0.771381 1.334453 5 6 0 -1.492449 1.332945 0.169113 6 6 0 -2.309522 0.490206 -0.672265 7 1 0 -1.393923 1.095268 2.215904 8 1 0 0.153417 1.209568 1.405610 9 1 0 -1.130618 -1.080261 2.257470 10 1 0 0.403950 -0.841638 1.449039 11 1 0 -0.976341 -2.492888 0.250074 12 1 0 -2.690961 -1.515822 -1.332096 13 1 0 -3.007699 0.951980 -1.354578 14 1 0 -1.570518 2.410803 0.124650 15 6 0 1.428816 -1.092552 -0.323332 16 6 0 0.105487 -0.735124 -0.731477 17 6 0 0.034703 0.734339 -0.771473 18 6 0 1.324074 1.184056 -0.326046 19 8 0 2.141933 0.080113 -0.040683 20 8 0 1.903865 -2.257466 0.059382 21 8 0 1.688433 2.426813 -0.050171 22 1 0 -0.593198 -1.433878 -1.142267 23 1 0 -0.696017 1.365452 -1.256582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2445090 0.9824440 0.6864593 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.7235928995 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.001013 0.002918 -0.004784 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.175689095059 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0037 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 -0.046984604 0.029399642 0.071715480 2 6 0.012026348 0.024108758 -0.019794156 3 6 0.049877224 -0.011966062 0.063725808 4 6 0.008373030 0.051242792 0.051823182 5 6 0.003697855 -0.031113277 -0.022134653 6 6 -0.000509245 -0.025821357 0.048562433 7 1 0.008103711 0.016479368 0.025979633 8 1 0.017657206 0.031294259 -0.009501315 9 1 0.017819134 0.000329792 0.026238090 10 1 0.036266049 0.001711021 -0.007946495 11 1 0.013472688 -0.020055627 0.014148377 12 1 -0.007689252 -0.013036206 0.004854778 13 1 -0.014930908 0.001350069 0.002163711 14 1 -0.010638332 0.014675206 0.003108111 15 6 0.138294016 -0.082836274 -0.011721381 16 6 -0.029065994 -0.013799046 -0.018269186 17 6 -0.027822815 -0.014963484 -0.010497376 18 6 -0.009292436 0.163149521 -0.039170730 19 8 0.012110201 0.011385928 -0.023580769 20 8 -0.116817366 0.099015329 -0.009715187 21 8 0.028789415 -0.159463095 0.020649877 22 1 -0.045180682 -0.060932479 -0.092844129 23 1 -0.037555241 -0.010154779 -0.067794102 ------------------------------------------------------------------- Cartesian Forces: Max 0.163149521 RMS 0.048255484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.162261845 RMS 0.026955044 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 --- 0.00032 0.00446 0.00745 0.01009 0.01188 Eigenvalues --- 0.01422 0.01791 0.01961 0.02061 0.02194 Eigenvalues --- 0.02386 0.02513 0.03439 0.03543 0.03906 Eigenvalues --- 0.04008 0.04039 0.04235 0.04523 0.04600 Eigenvalues --- 0.04782 0.05664 0.06227 0.06698 0.07603 Eigenvalues --- 0.08787 0.09263 0.09548 0.10795 0.11174 Eigenvalues --- 0.11344 0.12109 0.12235 0.12780 0.14829 Eigenvalues --- 0.15108 0.17041 0.18493 0.20177 0.28766 Eigenvalues --- 0.31936 0.32696 0.34924 0.38060 0.38362 Eigenvalues --- 0.39047 0.39206 0.40031 0.40405 0.40800 Eigenvalues --- 0.41535 0.41726 0.42678 0.44496 0.45775 Eigenvalues --- 0.49268 0.51117 0.53762 0.54692 0.62260 Eigenvalues --- 0.64822 0.67467 0.744441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D86 R16 D94 D80 D93 1 0.41838 0.32664 -0.21737 0.21570 -0.21341 D83 D84 R7 A53 D85 1 0.20900 0.20486 0.18602 -0.15904 0.15578 QST in optimization variable space. Eigenvectors 1 and 24 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03992 0.03992 0.19027 0.06698 2 R2 -0.02601 -0.02601 -0.00270 0.00446 3 R3 0.00581 0.00581 -0.00252 0.00745 4 R4 0.05944 0.05944 0.00327 0.01009 5 R5 0.00967 0.00967 -0.00240 0.01188 6 R6 -0.00845 -0.00845 0.00558 0.01422 7 R7 0.35745 0.35745 0.00465 0.01791 8 R8 0.05459 0.05459 -0.00032 0.01961 9 R9 0.01280 0.01280 0.00043 0.02061 10 R10 0.01383 0.01383 -0.00688 0.02194 11 R11 0.05343 0.05343 -0.00038 0.02386 12 R12 0.01303 0.01303 0.00169 0.02513 13 R13 0.01389 0.01389 -0.01019 0.03439 14 R14 0.04566 0.04566 0.00362 0.03543 15 R15 0.00827 0.00827 -0.00045 0.03906 16 R16 -0.09958 -0.09958 0.00547 0.04008 17 R17 0.00611 0.00611 -0.00012 0.04039 18 R18 0.04921 0.04921 0.00515 0.04235 19 R19 0.00185 0.00185 -0.00401 0.04523 20 R20 -0.11757 -0.11757 -0.00164 0.04600 21 R21 0.02758 0.02758 -0.00365 0.04782 22 R22 0.00104 0.00104 -0.01124 0.05664 23 R23 0.05342 0.05342 0.00584 0.06227 24 R24 0.00784 0.00784 0.00770 0.00032 25 R25 0.00352 0.00352 -0.00391 0.07603 26 R26 -0.13420 -0.13420 -0.00132 0.08787 27 A1 -0.01787 -0.01787 -0.00266 0.09263 28 A2 0.00069 0.00069 -0.00710 0.09548 29 A3 0.01571 0.01571 0.00764 0.10795 30 A4 -0.01527 -0.01527 -0.00033 0.11174 31 A5 -0.00235 -0.00235 -0.00053 0.11344 32 A6 0.06994 0.06994 -0.00682 0.12109 33 A7 0.08063 0.08063 -0.00497 0.12235 34 A8 -0.03131 -0.03131 0.02684 0.12780 35 A9 0.08632 0.08632 0.01986 0.14829 36 A10 0.07433 0.07433 0.00376 0.15108 37 A11 -0.00193 -0.00193 0.01617 0.17041 38 A12 -0.00032 -0.00032 -0.01753 0.18493 39 A13 -0.02830 -0.02830 -0.01981 0.20177 40 A14 0.00423 0.00423 0.02902 0.28766 41 A15 0.00895 0.00895 -0.00300 0.31936 42 A16 0.02056 0.02056 0.00921 0.32696 43 A17 -0.00051 -0.00051 0.01031 0.34924 44 A18 -0.00354 -0.00354 0.00108 0.38060 45 A19 -0.03156 -0.03156 0.00183 0.38362 46 A20 0.01936 0.01936 -0.00005 0.39047 47 A21 0.00332 0.00332 0.00088 0.39206 48 A22 0.00749 0.00749 0.00672 0.40031 49 A23 0.00692 0.00692 0.00708 0.40405 50 A24 -0.00409 -0.00409 -0.00440 0.40800 51 A25 -0.01924 -0.01924 0.00594 0.41535 52 A26 -0.02496 -0.02496 -0.00446 0.41726 53 A27 0.10309 0.10309 0.03413 0.42678 54 A28 -0.00045 -0.00045 -0.00278 0.44496 55 A29 0.07681 0.07681 0.00414 0.45775 56 A30 -0.03351 -0.03351 -0.00083 0.49268 57 A31 -0.00555 -0.00555 0.03027 0.51117 58 A32 0.00852 0.00852 0.03413 0.53762 59 A33 -0.00395 -0.00395 -0.08500 0.54692 60 A34 -0.00987 -0.00987 0.07123 0.62260 61 A35 0.02896 0.02896 0.02024 0.64822 62 A36 -0.01302 -0.01302 0.05148 0.67467 63 A37 -0.04759 -0.04759 0.00594 0.74444 64 A38 -0.00866 -0.00866 0.000001000.00000 65 A39 0.18104 0.18104 0.000001000.00000 66 A40 0.00269 0.00269 0.000001000.00000 67 A41 -0.02903 -0.02903 0.000001000.00000 68 A42 -0.00697 -0.00697 0.000001000.00000 69 A43 0.00087 0.00087 0.000001000.00000 70 A44 -0.06234 -0.06234 0.000001000.00000 71 A45 0.19337 0.19337 0.000001000.00000 72 A46 -0.01111 -0.01111 0.000001000.00000 73 A47 -0.00413 -0.00413 0.000001000.00000 74 A48 -0.02290 -0.02290 0.000001000.00000 75 A49 -0.00280 -0.00280 0.000001000.00000 76 A50 0.04175 0.04175 0.000001000.00000 77 A51 -0.03632 -0.03632 0.000001000.00000 78 A52 0.01994 0.01994 0.000001000.00000 79 A53 -0.16919 -0.16919 0.000001000.00000 80 D1 0.18925 0.18925 0.000001000.00000 81 D2 0.00506 0.00506 0.000001000.00000 82 D3 0.04710 0.04710 0.000001000.00000 83 D4 0.06200 0.06200 0.000001000.00000 84 D5 0.16814 0.16814 0.000001000.00000 85 D6 -0.01605 -0.01605 0.000001000.00000 86 D7 0.02599 0.02599 0.000001000.00000 87 D8 0.04089 0.04089 0.000001000.00000 88 D9 0.00250 0.00250 0.000001000.00000 89 D10 -0.01595 -0.01595 0.000001000.00000 90 D11 0.02476 0.02476 0.000001000.00000 91 D12 0.00631 0.00631 0.000001000.00000 92 D13 -0.18569 -0.18569 0.000001000.00000 93 D14 -0.17541 -0.17541 0.000001000.00000 94 D15 -0.17288 -0.17288 0.000001000.00000 95 D16 -0.01553 -0.01553 0.000001000.00000 96 D17 -0.00526 -0.00526 0.000001000.00000 97 D18 -0.00272 -0.00272 0.000001000.00000 98 D19 -0.05246 -0.05246 0.000001000.00000 99 D20 -0.04219 -0.04219 0.000001000.00000 100 D21 -0.03965 -0.03965 0.000001000.00000 101 D22 -0.04067 -0.04067 0.000001000.00000 102 D23 -0.03040 -0.03040 0.000001000.00000 103 D24 -0.02786 -0.02786 0.000001000.00000 104 D25 -0.05886 -0.05886 0.000001000.00000 105 D26 -0.01762 -0.01762 0.000001000.00000 106 D27 -0.03151 -0.03151 0.000001000.00000 107 D28 -0.04224 -0.04224 0.000001000.00000 108 D29 -0.00100 -0.00100 0.000001000.00000 109 D30 -0.01489 -0.01489 0.000001000.00000 110 D31 -0.03663 -0.03663 0.000001000.00000 111 D32 0.00461 0.00461 0.000001000.00000 112 D33 -0.00929 -0.00929 0.000001000.00000 113 D34 0.01686 0.01686 0.000001000.00000 114 D35 -0.01940 -0.01940 0.000001000.00000 115 D36 -0.00687 -0.00687 0.000001000.00000 116 D37 -0.00129 -0.00129 0.000001000.00000 117 D38 0.00105 0.00105 0.000001000.00000 118 D39 0.00784 0.00784 0.000001000.00000 119 D40 -0.00275 -0.00275 0.000001000.00000 120 D41 -0.00042 -0.00042 0.000001000.00000 121 D42 0.00638 0.00638 0.000001000.00000 122 D43 -0.00849 -0.00849 0.000001000.00000 123 D44 -0.00616 -0.00616 0.000001000.00000 124 D45 0.00064 0.00064 0.000001000.00000 125 D46 0.18147 0.18147 0.000001000.00000 126 D47 0.01800 0.01800 0.000001000.00000 127 D48 0.03030 0.03030 0.000001000.00000 128 D49 0.17258 0.17258 0.000001000.00000 129 D50 0.00911 0.00911 0.000001000.00000 130 D51 0.02140 0.02140 0.000001000.00000 131 D52 0.17001 0.17001 0.000001000.00000 132 D53 0.00654 0.00654 0.000001000.00000 133 D54 0.01884 0.01884 0.000001000.00000 134 D55 -0.19280 -0.19280 0.000001000.00000 135 D56 -0.17508 -0.17508 0.000001000.00000 136 D57 -0.01792 -0.01792 0.000001000.00000 137 D58 -0.00020 -0.00020 0.000001000.00000 138 D59 -0.02784 -0.02784 0.000001000.00000 139 D60 -0.01012 -0.01012 0.000001000.00000 140 D61 -0.01267 -0.01267 0.000001000.00000 141 D62 0.04768 0.04768 0.000001000.00000 142 D63 -0.01030 -0.01030 0.000001000.00000 143 D64 0.02223 0.02223 0.000001000.00000 144 D65 0.08257 0.08257 0.000001000.00000 145 D66 0.02460 0.02460 0.000001000.00000 146 D67 -0.00348 -0.00348 0.000001000.00000 147 D68 0.05687 0.05687 0.000001000.00000 148 D69 -0.00111 -0.00111 0.000001000.00000 149 D70 0.06184 0.06184 0.000001000.00000 150 D71 0.01812 0.01812 0.000001000.00000 151 D72 -0.12755 -0.12755 0.000001000.00000 152 D73 0.08453 0.08453 0.000001000.00000 153 D74 0.04081 0.04081 0.000001000.00000 154 D75 -0.10486 -0.10486 0.000001000.00000 155 D76 -0.01691 -0.01691 0.000001000.00000 156 D77 -0.04458 -0.04458 0.000001000.00000 157 D78 0.00598 0.00598 0.000001000.00000 158 D79 -0.07803 -0.07803 0.000001000.00000 159 D80 -0.24308 -0.24308 0.000001000.00000 160 D81 0.07160 0.07160 0.000001000.00000 161 D82 -0.01241 -0.01241 0.000001000.00000 162 D83 -0.17746 -0.17746 0.000001000.00000 163 D84 0.22883 0.22883 0.000001000.00000 164 D85 0.14482 0.14482 0.000001000.00000 165 D86 -0.02022 -0.02022 0.000001000.00000 166 D87 0.05325 0.05325 0.000001000.00000 167 D88 -0.12237 -0.12237 0.000001000.00000 168 D89 -0.04708 -0.04708 0.000001000.00000 169 D90 -0.06495 -0.06495 0.000001000.00000 170 D91 0.00264 0.00264 0.000001000.00000 171 D92 -0.01523 -0.01523 0.000001000.00000 172 D93 0.15455 0.15455 0.000001000.00000 173 D94 0.13668 0.13668 0.000001000.00000 174 D95 0.00911 0.00911 0.000001000.00000 175 D96 0.03305 0.03305 0.000001000.00000 RFO step: Lambda0=2.266800167D-01 Lambda=-5.16123770D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.03581440 RMS(Int)= 0.00133913 Iteration 2 RMS(Cart)= 0.00137785 RMS(Int)= 0.00070808 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00070808 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70920 0.05634 0.00000 -0.01167 -0.01132 2.69787 R2 2.59035 -0.01882 0.00000 0.00891 0.00943 2.59978 R3 2.03995 0.01561 0.00000 0.00398 0.00398 2.04393 R4 2.75191 0.08196 0.00000 -0.01414 -0.01442 2.73749 R5 2.04821 0.02391 0.00000 0.00285 0.00285 2.05105 R6 3.26610 0.08032 0.00000 0.06073 0.06009 3.32619 R7 2.79118 0.08210 0.00000 -0.13376 -0.13400 2.65717 R8 2.73741 0.05364 0.00000 -0.00975 -0.00962 2.72779 R9 2.05741 0.03156 0.00000 0.00507 0.00507 2.06248 R10 2.05983 0.03021 0.00000 0.00416 0.00416 2.06399 R11 2.73600 0.07044 0.00000 -0.01831 -0.01792 2.71808 R12 2.05821 0.03171 0.00000 0.00575 0.00575 2.06396 R13 2.05998 0.03064 0.00000 0.00436 0.00436 2.06434 R14 2.72916 0.03063 0.00000 -0.03232 -0.03215 2.69700 R15 2.04392 0.01774 0.00000 0.00121 0.00121 2.04513 R16 3.57314 0.09838 0.00000 0.15585 0.15508 3.72823 R17 2.04076 0.01511 0.00000 0.00396 0.00396 2.04472 R18 2.70273 0.04368 0.00000 -0.01121 -0.01114 2.69159 R19 2.64802 0.01020 0.00000 0.00228 0.00210 2.65013 R20 2.48495 -0.15262 0.00000 0.01334 0.01334 2.49829 R21 2.78113 0.01687 0.00000 -0.02312 -0.02346 2.75767 R22 2.02224 0.01590 0.00000 0.00907 0.01098 2.03322 R23 2.71433 0.03734 0.00000 -0.01645 -0.01639 2.69793 R24 2.04194 0.01706 0.00000 -0.00557 -0.00557 2.03638 R25 2.65169 0.00382 0.00000 0.00130 0.00111 2.65281 R26 2.50224 -0.16226 0.00000 0.01335 0.01335 2.51559 A1 2.06175 -0.00071 0.00000 0.01109 0.01013 2.07188 A2 2.09262 0.00119 0.00000 -0.00197 -0.00148 2.09114 A3 2.12631 -0.00089 0.00000 -0.00905 -0.00857 2.11773 A4 2.10820 0.00104 0.00000 0.01145 0.00912 2.11733 A5 2.11086 0.00427 0.00000 0.00192 0.00178 2.11263 A6 1.58331 -0.00241 0.00000 -0.03123 -0.03128 1.55203 A7 1.26724 0.00697 0.00000 -0.02970 -0.02836 1.23888 A8 2.02088 -0.01526 0.00000 0.00789 0.00762 2.02850 A9 1.54729 0.03943 0.00000 -0.03250 -0.03110 1.51619 A10 2.21036 0.02664 0.00000 -0.03562 -0.03663 2.17372 A11 1.85808 -0.00405 0.00000 -0.00252 -0.00318 1.85490 A12 1.52410 0.00134 0.00000 -0.00078 -0.00038 1.52372 A13 2.05025 -0.01777 0.00000 0.00614 0.00492 2.05517 A14 1.87820 0.00477 0.00000 0.00283 0.00306 1.88126 A15 1.88685 0.01136 0.00000 0.00021 0.00070 1.88755 A16 1.92027 0.01153 0.00000 -0.00645 -0.00600 1.91426 A17 1.85363 -0.00128 0.00000 0.00201 0.00229 1.85593 A18 1.86661 -0.00839 0.00000 -0.00584 -0.00603 1.86058 A19 2.04272 -0.02010 0.00000 0.00930 0.00878 2.05150 A20 1.91784 0.01397 0.00000 -0.00536 -0.00530 1.91254 A21 1.86310 -0.00043 0.00000 0.00126 0.00146 1.86456 A22 1.88445 0.00446 0.00000 -0.00312 -0.00279 1.88166 A23 1.88265 0.01120 0.00000 0.00208 0.00202 1.88467 A24 1.86533 -0.00878 0.00000 -0.00518 -0.00526 1.86008 A25 2.09057 0.01257 0.00000 0.02578 0.02249 2.11306 A26 2.03984 -0.01717 0.00000 0.00541 0.00457 2.04440 A27 1.48555 0.04488 0.00000 -0.05037 -0.04888 1.43666 A28 2.11382 -0.00399 0.00000 -0.00490 -0.00530 2.10852 A29 1.55320 -0.00205 0.00000 -0.04419 -0.04397 1.50923 A30 1.93193 -0.00975 0.00000 0.01201 0.01172 1.94366 A31 2.10212 0.00399 0.00000 -0.00015 -0.00131 2.10081 A32 2.10297 -0.00147 0.00000 -0.00275 -0.00217 2.10080 A33 2.07640 -0.00276 0.00000 0.00318 0.00374 2.08014 A34 1.89578 0.00721 0.00000 0.00574 0.00579 1.90157 A35 2.26361 0.01430 0.00000 0.00350 0.00347 2.26708 A36 2.09301 -0.01869 0.00000 -0.00849 -0.00856 2.08445 A37 2.00500 0.00909 0.00000 0.02169 0.02169 2.02669 A38 1.95887 -0.00049 0.00000 -0.00324 -0.00351 1.95536 A39 1.01531 0.00850 0.00000 -0.09082 -0.09000 0.92531 A40 1.87736 -0.01038 0.00000 -0.00292 -0.00306 1.87430 A41 2.15372 0.00744 0.00000 0.01796 0.01713 2.17085 A42 2.22703 -0.00027 0.00000 0.00468 0.00175 2.22877 A43 1.91923 -0.01490 0.00000 -0.01100 -0.01151 1.90772 A44 2.06193 0.00684 0.00000 0.02832 0.02835 2.09028 A45 1.03821 0.02925 0.00000 -0.09561 -0.09489 0.94332 A46 1.83487 -0.00136 0.00000 0.00963 0.00963 1.84449 A47 2.24965 0.00041 0.00000 0.00898 0.00455 2.25420 A48 2.16929 -0.00478 0.00000 0.00393 0.00397 2.17326 A49 1.91766 0.00600 0.00000 -0.00034 -0.00026 1.91740 A50 2.22116 0.02032 0.00000 0.00459 0.00454 2.22570 A51 2.13605 -0.02534 0.00000 -0.00439 -0.00440 2.13165 A52 1.89731 -0.00131 0.00000 -0.01083 -0.01108 1.88623 A53 1.46316 0.00422 0.00000 0.09392 0.09551 1.55867 D1 0.35430 0.03742 0.00000 -0.09137 -0.09152 0.26278 D2 -3.11207 -0.00166 0.00000 -0.01235 -0.01278 -3.12486 D3 -1.19659 -0.00704 0.00000 -0.03493 -0.03604 -1.23263 D4 -1.78861 0.00286 0.00000 -0.03496 -0.03424 -1.82285 D5 -2.86198 0.03129 0.00000 -0.09078 -0.09066 -2.95264 D6 -0.04517 -0.00779 0.00000 -0.01177 -0.01192 -0.05709 D7 1.87031 -0.01317 0.00000 -0.03435 -0.03518 1.83513 D8 1.27830 -0.00327 0.00000 -0.03438 -0.03338 1.24492 D9 0.00977 -0.00290 0.00000 -0.01248 -0.01207 -0.00230 D10 3.08836 -0.00752 0.00000 -0.00724 -0.00696 3.08140 D11 -3.05561 0.00327 0.00000 -0.01342 -0.01327 -3.06889 D12 0.02297 -0.00136 0.00000 -0.00818 -0.00816 0.01481 D13 -0.35563 -0.03144 0.00000 0.09339 0.09331 -0.26231 D14 1.82162 -0.02504 0.00000 0.09167 0.09149 1.91311 D15 -2.45113 -0.02667 0.00000 0.08641 0.08636 -2.36477 D16 3.09481 0.00242 0.00000 0.01937 0.01924 3.11405 D17 -1.01113 0.00882 0.00000 0.01765 0.01742 -0.99371 D18 0.99930 0.00719 0.00000 0.01238 0.01229 1.01160 D19 1.21573 -0.01077 0.00000 0.03740 0.03748 1.25321 D20 -2.89021 -0.00438 0.00000 0.03568 0.03565 -2.85456 D21 -0.87977 -0.00600 0.00000 0.03041 0.03053 -0.84925 D22 1.22477 -0.00494 0.00000 0.03937 0.03944 1.26421 D23 -2.88117 0.00145 0.00000 0.03765 0.03762 -2.84355 D24 -0.87073 -0.00017 0.00000 0.03238 0.03250 -0.83824 D25 -3.05652 -0.01298 0.00000 0.01776 0.01756 -3.03896 D26 1.07476 -0.00569 0.00000 0.00718 0.00725 1.08201 D27 -1.04530 -0.00646 0.00000 0.00913 0.00842 -1.03688 D28 1.11859 -0.01409 0.00000 0.00570 0.00609 1.12468 D29 -1.03331 -0.00680 0.00000 -0.00488 -0.00422 -1.03753 D30 3.12981 -0.00756 0.00000 -0.00293 -0.00305 3.12676 D31 -0.91541 -0.01014 0.00000 0.00807 0.00804 -0.90737 D32 -3.06731 -0.00285 0.00000 -0.00251 -0.00227 -3.06958 D33 1.09582 -0.00361 0.00000 -0.00055 -0.00110 1.09471 D34 2.00679 -0.00341 0.00000 -0.00944 -0.00935 1.99744 D35 -0.01468 -0.00973 0.00000 -0.00325 -0.00330 -0.01798 D36 -2.11838 -0.00118 0.00000 0.00081 0.00063 -2.11775 D37 -0.00032 0.00000 0.00000 0.00808 0.00774 0.00742 D38 2.15639 0.00246 0.00000 0.00644 0.00618 2.16256 D39 -2.11017 -0.00105 0.00000 -0.00170 -0.00188 -2.11205 D40 -2.15642 -0.00263 0.00000 0.00498 0.00491 -2.15151 D41 0.00028 -0.00018 0.00000 0.00334 0.00335 0.00363 D42 2.01692 -0.00368 0.00000 -0.00480 -0.00471 2.01220 D43 2.11255 0.00220 0.00000 0.01394 0.01370 2.12625 D44 -2.01393 0.00466 0.00000 0.01229 0.01214 -2.00179 D45 0.00270 0.00115 0.00000 0.00416 0.00408 0.00678 D46 0.35170 0.03279 0.00000 -0.10402 -0.10489 0.24680 D47 -3.08270 0.00056 0.00000 -0.00878 -0.00874 -3.09144 D48 -1.14979 0.01073 0.00000 -0.02038 -0.01980 -1.16959 D49 -1.82194 0.02518 0.00000 -0.10109 -0.10193 -1.92387 D50 1.02684 -0.00705 0.00000 -0.00585 -0.00577 1.02107 D51 2.95976 0.00312 0.00000 -0.01745 -0.01684 2.94292 D52 2.45124 0.02746 0.00000 -0.09451 -0.09541 2.35583 D53 -0.98316 -0.00477 0.00000 0.00073 0.00075 -0.98241 D54 0.94976 0.00540 0.00000 -0.01087 -0.01031 0.93944 D55 -0.36749 -0.03624 0.00000 0.11148 0.11175 -0.25574 D56 2.83616 -0.03173 0.00000 0.10653 0.10691 2.94307 D57 3.07956 -0.00054 0.00000 0.01006 0.01016 3.08971 D58 0.00002 0.00397 0.00000 0.00511 0.00531 0.00533 D59 1.09490 0.01341 0.00000 0.02572 0.02536 1.12026 D60 -1.98464 0.01792 0.00000 0.02077 0.02052 -1.96412 D61 1.12750 0.00161 0.00000 0.01475 0.01472 1.14222 D62 -0.97757 0.01086 0.00000 -0.00999 -0.00989 -0.98745 D63 -2.98888 0.01017 0.00000 0.02657 0.02820 -2.96068 D64 -0.96698 -0.00813 0.00000 -0.01950 -0.02027 -0.98725 D65 -3.07205 0.00112 0.00000 -0.04425 -0.04488 -3.11693 D66 1.19983 0.00043 0.00000 -0.00769 -0.00679 1.19304 D67 -3.11511 -0.00068 0.00000 0.00256 0.00211 -3.11300 D68 1.06300 0.00857 0.00000 -0.02219 -0.02250 1.04051 D69 -0.94831 0.00788 0.00000 0.01437 0.01559 -0.93272 D70 -2.13730 0.00043 0.00000 -0.02818 -0.02785 -2.16515 D71 0.05751 -0.00194 0.00000 -0.01908 -0.01907 0.03845 D72 2.97629 -0.01632 0.00000 0.06720 0.06743 3.04372 D73 0.73419 0.00929 0.00000 -0.02627 -0.02610 0.70808 D74 2.92900 0.00692 0.00000 -0.01718 -0.01732 2.91168 D75 -0.43541 -0.00746 0.00000 0.06911 0.06918 -0.36622 D76 -0.05276 0.00321 0.00000 0.02177 0.02171 -0.03105 D77 -2.95519 -0.01011 0.00000 0.01819 0.01829 -2.93690 D78 -0.05490 0.00564 0.00000 -0.00174 -0.00189 -0.05678 D79 2.18212 0.00380 0.00000 0.03285 0.03250 2.21462 D80 -1.21303 -0.02123 0.00000 0.12873 0.12880 -1.08423 D81 -2.27686 0.00208 0.00000 -0.02527 -0.02514 -2.30201 D82 -0.03985 0.00023 0.00000 0.00931 0.00924 -0.03061 D83 2.84819 -0.02480 0.00000 0.10519 0.10554 2.95373 D84 1.09973 0.01605 0.00000 -0.11842 -0.11792 0.98181 D85 -2.94644 0.01421 0.00000 -0.08384 -0.08354 -3.02998 D86 -0.05840 -0.01082 0.00000 0.01204 0.01277 -0.04564 D87 1.75568 0.01277 0.00000 -0.03128 -0.03176 1.72393 D88 -1.65505 -0.00560 0.00000 0.07251 0.07274 -1.58231 D89 2.15636 -0.01388 0.00000 0.01610 0.01629 2.17265 D90 -0.84826 -0.01955 0.00000 0.01771 0.01769 -0.83057 D91 0.00832 0.00227 0.00000 0.00374 0.00385 0.01217 D92 -2.99630 -0.00340 0.00000 0.00535 0.00525 -2.99105 D93 -2.89471 0.02489 0.00000 -0.08735 -0.08679 -2.98150 D94 0.38386 0.01922 0.00000 -0.08574 -0.08539 0.29846 D95 0.02718 -0.00336 0.00000 -0.01594 -0.01590 0.01129 D96 3.03973 0.00607 0.00000 -0.01664 -0.01640 3.02333 Item Value Threshold Converged? Maximum Force 0.162262 0.000450 NO RMS Force 0.026955 0.000300 NO Maximum Displacement 0.170290 0.001800 NO RMS Displacement 0.035949 0.001200 NO Predicted change in Energy= 5.225341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695910 1.101872 0.131120 2 6 0 -0.280569 1.116972 -0.055348 3 6 0 0.481616 2.342991 0.064837 4 6 0 -0.244681 3.590333 0.048314 5 6 0 -1.676050 3.524893 -0.077121 6 6 0 -2.377095 2.297057 0.117391 7 1 0 -0.014132 4.160122 0.951139 8 1 0 0.141478 4.170086 -0.793176 9 1 0 1.077857 2.276910 0.976608 10 1 0 1.187707 2.387575 -0.767262 11 1 0 0.292371 0.195214 -0.066739 12 1 0 -2.217797 0.157847 0.210568 13 1 0 -3.455816 2.312844 0.200318 14 1 0 -2.209780 4.464466 -0.136913 15 6 0 0.621828 1.606582 -2.561397 16 6 0 -0.540475 1.557167 -1.739621 17 6 0 -1.222431 2.840600 -1.871077 18 6 0 -0.406766 3.623483 -2.742893 19 8 0 0.710126 2.876600 -3.149568 20 8 0 1.667148 0.798187 -2.601164 21 8 0 -0.537430 4.916328 -3.031944 22 1 0 -0.894058 0.672367 -1.239881 23 1 0 -2.204709 3.126976 -1.532920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427652 0.000000 3 C 2.507268 1.448618 0.000000 4 C 2.881903 2.475793 1.443483 0.000000 5 C 2.432034 2.783150 2.464258 1.438344 0.000000 6 C 1.375743 2.412025 2.859564 2.494900 1.427193 7 H 3.585206 3.216328 2.081649 1.092202 2.054948 8 H 3.693813 3.169230 2.046987 1.092400 2.057284 9 H 3.128793 2.062937 1.091419 2.082286 3.201845 10 H 3.282586 2.068112 1.092218 2.040472 3.157672 11 H 2.194183 1.085370 2.160109 3.439258 3.868017 12 H 1.081601 2.177955 3.476050 3.962509 3.422463 13 H 2.137407 3.402597 3.939878 3.459259 2.171083 14 H 3.412176 3.864483 3.432925 2.158711 1.082238 15 C 3.588355 2.708195 2.731129 3.390678 3.889960 16 C 2.245439 1.760142 2.217715 2.723595 2.815206 17 C 2.693724 2.674859 2.626624 2.280824 1.972892 18 C 4.034894 3.677149 3.211266 2.796106 2.954174 19 O 4.438646 3.694856 3.266397 3.412846 3.943862 20 O 4.343704 3.221243 3.301434 4.297780 4.998269 21 O 5.088922 4.833343 4.153381 3.366297 3.458833 22 H 1.645323 1.406116 2.527005 3.255099 3.178117 23 H 2.670010 3.150500 3.222391 2.560608 1.599115 6 7 8 9 10 6 C 0.000000 7 H 3.122458 0.000000 8 H 3.268115 1.751271 0.000000 9 H 3.560246 2.177056 2.755550 0.000000 10 H 3.674047 2.745768 2.067030 1.750827 0.000000 11 H 3.402602 4.104938 4.043524 2.457441 2.469576 12 H 2.147156 4.628476 4.761485 3.992315 4.186323 13 H 1.082019 3.977607 4.168561 4.599794 4.743849 14 H 2.188681 2.469282 2.458812 4.102912 4.031592 15 C 4.079976 4.388955 3.151015 3.629708 2.036931 16 C 2.714610 3.780556 2.861497 3.242672 2.149807 17 C 2.362772 3.341561 2.188527 3.703833 2.689313 18 C 3.717907 3.753401 2.097795 4.225169 2.823637 19 O 4.532088 4.357497 2.747553 4.185711 2.478428 20 O 5.098339 5.171863 4.119005 3.915908 2.473705 21 O 4.490352 4.087865 2.455580 5.064007 3.807817 22 H 2.584803 4.211802 3.675040 3.372808 2.738440 23 H 1.855265 3.469376 2.672057 4.218481 3.555479 11 12 13 14 15 11 H 0.000000 12 H 2.525716 0.000000 13 H 4.313303 2.485318 0.000000 14 H 4.948959 4.320622 2.509145 0.000000 15 C 2.885103 4.224464 4.975244 4.697194 0.000000 16 C 2.312376 2.928267 3.582405 3.715864 1.424326 17 C 3.542362 3.538525 3.091474 2.572766 2.323927 18 C 4.404955 4.900348 4.435874 3.278605 2.271307 19 O 4.107089 5.220619 5.375372 4.485896 1.402386 20 O 2.945658 4.838251 6.032185 5.877475 1.322036 21 O 5.636482 5.998388 5.073719 3.373743 3.538321 22 H 1.735382 2.029980 3.365701 4.162653 2.217447 23 H 4.120719 3.443204 2.287399 1.933324 3.370264 16 17 18 19 20 16 C 0.000000 17 C 1.459296 0.000000 18 C 2.300890 1.427684 0.000000 19 O 2.300620 2.317458 1.403804 0.000000 20 O 2.488354 3.613053 3.507636 2.352964 0.000000 21 O 3.599176 2.474972 1.331192 2.393893 4.690930 22 H 1.075934 2.281989 3.347475 3.328506 2.903222 23 H 2.297108 1.077604 2.223321 3.342529 4.642811 21 22 23 21 O 0.000000 22 H 4.620593 0.000000 23 H 2.868566 2.797997 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 -2.111199 -0.887907 -0.698041 2 6 0 -1.174924 -1.444728 0.224743 3 6 0 -0.676893 -0.676826 1.347590 4 6 0 -0.884757 0.751505 1.330144 5 6 0 -1.580873 1.308559 0.201450 6 6 0 -2.303965 0.474256 -0.702960 7 1 0 -1.417346 1.054951 2.234121 8 1 0 0.102949 1.215518 1.379797 9 1 0 -1.106461 -1.099667 2.257464 10 1 0 0.402695 -0.829409 1.412004 11 1 0 -0.981942 -2.512490 0.250615 12 1 0 -2.600115 -1.527824 -1.420071 13 1 0 -2.965007 0.930549 -1.427931 14 1 0 -1.691183 2.384747 0.171596 15 6 0 1.452143 -1.071331 -0.316933 16 6 0 0.128627 -0.730477 -0.717966 17 6 0 0.044835 0.726003 -0.752490 18 6 0 1.323635 1.196319 -0.326163 19 8 0 2.166616 0.106828 -0.055869 20 8 0 1.945368 -2.231737 0.080518 21 8 0 1.674841 2.449648 -0.047072 22 1 0 -0.604197 -1.439976 -1.060329 23 1 0 -0.733778 1.353445 -1.154124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2462573 0.9699089 0.6809637 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.2673428472 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.001168 0.003871 -0.006717 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) = 0.227372471014 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0048 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 -0.052422597 0.025185881 0.082461694 2 6 0.010987245 0.014847470 0.001388685 3 6 0.059033987 -0.009588910 0.065977133 4 6 0.014082070 0.057006160 0.051381866 5 6 -0.012227345 -0.018948950 -0.004935998 6 6 -0.004032370 -0.028812660 0.054390539 7 1 0.008491737 0.016409000 0.024509181 8 1 0.017386047 0.031908589 -0.008306450 9 1 0.017958148 -0.000076248 0.024751735 10 1 0.037268849 0.002985965 -0.006093817 11 1 0.014213661 -0.019633585 0.015645379 12 1 -0.008101431 -0.012528597 0.004252862 13 1 -0.014036486 0.000547689 0.001551791 14 1 -0.009989327 0.015060728 0.003029426 15 6 0.151395422 -0.087093263 -0.014783181 16 6 -0.035493661 -0.006392820 -0.039775908 17 6 -0.023942327 -0.028678189 -0.031147872 18 6 -0.006002751 0.173727639 -0.044474687 19 8 0.010949631 0.009384641 -0.022431389 20 8 -0.124234329 0.101118178 -0.009790472 21 8 0.028894797 -0.165550386 0.023615696 22 1 -0.041496979 -0.066154851 -0.103997650 23 1 -0.038681991 -0.004723483 -0.067218561 ------------------------------------------------------------------- Cartesian Forces: Max 0.173727639 RMS 0.051298530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168745506 RMS 0.029150272 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 --- -0.00278 0.00405 0.00744 0.00937 0.01188 Eigenvalues --- 0.01414 0.01703 0.01941 0.02040 0.02141 Eigenvalues --- 0.02377 0.02484 0.03292 0.03520 0.03878 Eigenvalues --- 0.03990 0.04025 0.04178 0.04446 0.04566 Eigenvalues --- 0.04752 0.05381 0.06167 0.07576 0.08784 Eigenvalues --- 0.09229 0.09413 0.10533 0.11093 0.11169 Eigenvalues --- 0.11337 0.11780 0.12187 0.12282 0.14705 Eigenvalues --- 0.14988 0.16827 0.18235 0.19936 0.28394 Eigenvalues --- 0.31710 0.32474 0.34855 0.38000 0.38347 Eigenvalues --- 0.39046 0.39205 0.39980 0.40365 0.40782 Eigenvalues --- 0.41514 0.41688 0.42435 0.44403 0.45748 Eigenvalues --- 0.49209 0.50911 0.53234 0.53991 0.61665 Eigenvalues --- 0.64745 0.67055 0.744081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 D86 D94 D93 D83 1 0.39963 0.37073 -0.24207 -0.23061 0.22887 R7 D80 A45 D84 A53 1 0.22260 0.19143 -0.14636 0.14618 -0.14202 QST in optimization variable space. Eigenvectors 1 and 29 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04380 0.04380 0.23542 0.11093 2 R2 -0.02810 -0.02810 -0.00326 0.00405 3 R3 0.01188 0.01188 -0.00199 0.00744 4 R4 0.07075 0.07075 0.00510 0.00937 5 R5 0.01657 0.01657 -0.00349 0.01188 6 R6 0.04099 0.04099 0.00624 0.01414 7 R7 0.38165 0.38165 -0.00831 0.01703 8 R8 0.06444 0.06444 -0.00198 0.01941 9 R9 0.02288 0.02288 0.00407 0.02040 10 R10 0.02387 0.02387 -0.00725 0.02141 11 R11 0.05842 0.05842 -0.00086 0.02377 12 R12 0.02364 0.02364 0.00221 0.02484 13 R13 0.02408 0.02408 -0.01379 0.03292 14 R14 0.04320 0.04320 0.00145 0.03520 15 R15 0.01333 0.01333 -0.00139 0.03878 16 R16 -0.02454 -0.02454 0.00720 0.03990 17 R17 0.01235 0.01235 -0.00054 0.04025 18 R18 0.05836 0.05836 0.00626 0.04178 19 R19 0.00542 0.00542 -0.00482 0.04446 20 R20 -0.15496 -0.15496 -0.00345 0.04566 21 R21 0.02162 0.02162 -0.00543 0.04752 22 R22 0.00547 0.00547 -0.01411 0.05381 23 R23 0.06218 0.06218 0.00553 0.06167 24 R24 0.00877 0.00877 -0.00390 0.07576 25 R25 0.00742 0.00742 -0.00224 0.08784 26 R26 -0.17892 -0.17892 -0.00878 0.09229 27 A1 -0.01684 -0.01684 -0.01238 0.09413 28 A2 -0.00149 -0.00149 0.02083 0.10533 29 A3 0.01577 0.01577 0.01810 -0.00278 30 A4 -0.00145 -0.00145 -0.00066 0.11169 31 A5 0.00452 0.00452 -0.00213 0.11337 32 A6 0.07243 0.07243 0.02774 0.11780 33 A7 0.08147 0.08147 -0.00913 0.12187 34 A8 -0.04048 -0.04048 0.01368 0.12282 35 A9 0.09149 0.09149 0.01556 0.14705 36 A10 0.08231 0.08231 0.00193 0.14988 37 A11 -0.00787 -0.00787 0.01792 0.16827 38 A12 -0.00402 -0.00402 -0.01871 0.18235 39 A13 -0.02960 -0.02960 -0.01939 0.19936 40 A14 0.00676 0.00676 0.03042 0.28394 41 A15 0.01104 0.01104 -0.00254 0.31710 42 A16 0.02629 0.02629 -0.00772 0.32474 43 A17 -0.00482 -0.00482 0.01136 0.34855 44 A18 -0.00884 -0.00884 0.00018 0.38000 45 A19 -0.03339 -0.03339 -0.00098 0.38347 46 A20 0.02543 0.02543 0.00025 0.39046 47 A21 0.00072 0.00072 0.00086 0.39205 48 A22 0.00798 0.00798 0.00514 0.39980 49 A23 0.00969 0.00969 0.00838 0.40365 50 A24 -0.00935 -0.00935 -0.00542 0.40782 51 A25 -0.00077 -0.00077 0.00963 0.41514 52 A26 -0.03052 -0.03052 -0.01101 0.41688 53 A27 0.10197 0.10197 0.03529 0.42435 54 A28 0.00402 0.00402 -0.00187 0.44403 55 A29 0.07364 0.07364 0.00481 0.45748 56 A30 -0.04236 -0.04236 0.00036 0.49209 57 A31 -0.00122 -0.00122 0.04076 0.50911 58 A32 0.00675 0.00675 -0.07846 0.53234 59 A33 -0.00701 -0.00701 -0.04505 0.53991 60 A34 -0.01146 -0.01146 0.06605 0.61665 61 A35 0.04502 0.04502 0.01525 0.64745 62 A36 -0.02763 -0.02763 0.04372 0.67055 63 A37 -0.05545 -0.05545 0.00801 0.74408 64 A38 -0.01247 -0.01247 0.000001000.00000 65 A39 0.17173 0.17173 0.000001000.00000 66 A40 0.00517 0.00517 0.000001000.00000 67 A41 -0.02707 -0.02707 0.000001000.00000 68 A42 0.00492 0.00492 0.000001000.00000 69 A43 -0.00335 -0.00335 0.000001000.00000 70 A44 -0.07031 -0.07031 0.000001000.00000 71 A45 0.18892 0.18892 0.000001000.00000 72 A46 -0.01125 -0.01125 0.000001000.00000 73 A47 0.01614 0.01614 0.000001000.00000 74 A48 -0.02496 -0.02496 0.000001000.00000 75 A49 -0.00289 -0.00289 0.000001000.00000 76 A50 0.06299 0.06299 0.000001000.00000 77 A51 -0.05714 -0.05714 0.000001000.00000 78 A52 0.01957 0.01957 0.000001000.00000 79 A53 -0.16277 -0.16277 0.000001000.00000 80 D1 0.19380 0.19380 0.000001000.00000 81 D2 0.00515 0.00515 0.000001000.00000 82 D3 0.04216 0.04216 0.000001000.00000 83 D4 0.05623 0.05623 0.000001000.00000 84 D5 0.15575 0.15575 0.000001000.00000 85 D6 -0.03289 -0.03289 0.000001000.00000 86 D7 0.00412 0.00412 0.000001000.00000 87 D8 0.01819 0.01819 0.000001000.00000 88 D9 -0.00221 -0.00221 0.000001000.00000 89 D10 -0.03236 -0.03236 0.000001000.00000 90 D11 0.03722 0.03722 0.000001000.00000 91 D12 0.00708 0.00708 0.000001000.00000 92 D13 -0.18999 -0.18999 0.000001000.00000 93 D14 -0.17076 -0.17076 0.000001000.00000 94 D15 -0.17205 -0.17205 0.000001000.00000 95 D16 -0.01573 -0.01573 0.000001000.00000 96 D17 0.00349 0.00349 0.000001000.00000 97 D18 0.00221 0.00221 0.000001000.00000 98 D19 -0.04883 -0.04883 0.000001000.00000 99 D20 -0.02960 -0.02960 0.000001000.00000 100 D21 -0.03088 -0.03088 0.000001000.00000 101 D22 -0.03378 -0.03378 0.000001000.00000 102 D23 -0.01455 -0.01455 0.000001000.00000 103 D24 -0.01584 -0.01584 0.000001000.00000 104 D25 -0.06395 -0.06395 0.000001000.00000 105 D26 -0.01505 -0.01505 0.000001000.00000 106 D27 -0.03160 -0.03160 0.000001000.00000 107 D28 -0.05196 -0.05196 0.000001000.00000 108 D29 -0.00305 -0.00305 0.000001000.00000 109 D30 -0.01961 -0.01961 0.000001000.00000 110 D31 -0.03633 -0.03633 0.000001000.00000 111 D32 0.01257 0.01257 0.000001000.00000 112 D33 -0.00398 -0.00398 0.000001000.00000 113 D34 0.01768 0.01768 0.000001000.00000 114 D35 -0.02488 -0.02488 0.000001000.00000 115 D36 0.00072 0.00072 0.000001000.00000 116 D37 0.00333 0.00333 0.000001000.00000 117 D38 0.01036 0.01036 0.000001000.00000 118 D39 0.01250 0.01250 0.000001000.00000 119 D40 -0.00575 -0.00575 0.000001000.00000 120 D41 0.00129 0.00129 0.000001000.00000 121 D42 0.00343 0.00343 0.000001000.00000 122 D43 -0.00571 -0.00571 0.000001000.00000 123 D44 0.00132 0.00132 0.000001000.00000 124 D45 0.00346 0.00346 0.000001000.00000 125 D46 0.18028 0.18028 0.000001000.00000 126 D47 0.02650 0.02650 0.000001000.00000 127 D48 0.02814 0.02814 0.000001000.00000 128 D49 0.16400 0.16400 0.000001000.00000 129 D50 0.01023 0.01023 0.000001000.00000 130 D51 0.01187 0.01187 0.000001000.00000 131 D52 0.16598 0.16598 0.000001000.00000 132 D53 0.01221 0.01221 0.000001000.00000 133 D54 0.01385 0.01385 0.000001000.00000 134 D55 -0.18961 -0.18961 0.000001000.00000 135 D56 -0.16027 -0.16027 0.000001000.00000 136 D57 -0.02632 -0.02632 0.000001000.00000 137 D58 0.00302 0.00302 0.000001000.00000 138 D59 -0.02286 -0.02286 0.000001000.00000 139 D60 0.00647 0.00647 0.000001000.00000 140 D61 -0.00709 -0.00709 0.000001000.00000 141 D62 0.06568 0.06568 0.000001000.00000 142 D63 0.00008 0.00008 0.000001000.00000 143 D64 0.02427 0.02427 0.000001000.00000 144 D65 0.09704 0.09704 0.000001000.00000 145 D66 0.03144 0.03144 0.000001000.00000 146 D67 -0.00398 -0.00398 0.000001000.00000 147 D68 0.06879 0.06879 0.000001000.00000 148 D69 0.00319 0.00319 0.000001000.00000 149 D70 0.07476 0.07476 0.000001000.00000 150 D71 0.02089 0.02089 0.000001000.00000 151 D72 -0.10230 -0.10230 0.000001000.00000 152 D73 0.09443 0.09443 0.000001000.00000 153 D74 0.04055 0.04055 0.000001000.00000 154 D75 -0.08264 -0.08264 0.000001000.00000 155 D76 -0.01693 -0.01693 0.000001000.00000 156 D77 -0.04690 -0.04690 0.000001000.00000 157 D78 0.00435 0.00435 0.000001000.00000 158 D79 -0.09355 -0.09355 0.000001000.00000 159 D80 -0.23598 -0.23598 0.000001000.00000 160 D81 0.08147 0.08147 0.000001000.00000 161 D82 -0.01643 -0.01643 0.000001000.00000 162 D83 -0.15886 -0.15886 0.000001000.00000 163 D84 0.21327 0.21327 0.000001000.00000 164 D85 0.11537 0.11537 0.000001000.00000 165 D86 -0.02706 -0.02706 0.000001000.00000 166 D87 0.04029 0.04029 0.000001000.00000 167 D88 -0.10930 -0.10930 0.000001000.00000 168 D89 -0.05853 -0.05853 0.000001000.00000 169 D90 -0.07701 -0.07701 0.000001000.00000 170 D91 0.00652 0.00652 0.000001000.00000 171 D92 -0.01196 -0.01196 0.000001000.00000 172 D93 0.13585 0.13585 0.000001000.00000 173 D94 0.11737 0.11737 0.000001000.00000 174 D95 0.00651 0.00651 0.000001000.00000 175 D96 0.03478 0.03478 0.000001000.00000 RFO step: Lambda0=2.973303599D-01 Lambda=-6.20891256D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.03567362 RMS(Int)= 0.00151689 Iteration 2 RMS(Cart)= 0.00146870 RMS(Int)= 0.00084528 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00084527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69787 0.06250 0.00000 -0.01594 -0.01558 2.68229 R2 2.59978 -0.01407 0.00000 0.01613 0.01683 2.61661 R3 2.04393 0.01516 0.00000 0.00017 0.00017 2.04410 R4 2.73749 0.09062 0.00000 -0.01619 -0.01658 2.72092 R5 2.05105 0.02401 0.00000 -0.00097 -0.00097 2.05008 R6 3.32619 0.09886 0.00000 0.03877 0.03868 3.36487 R7 2.65717 0.09584 0.00000 -0.08744 -0.08711 2.57006 R8 2.72779 0.05856 0.00000 -0.01066 -0.01032 2.71747 R9 2.06248 0.03049 0.00000 -0.00109 -0.00109 2.06139 R10 2.06399 0.02886 0.00000 -0.00293 -0.00293 2.06106 R11 2.71808 0.07566 0.00000 -0.02363 -0.02292 2.69515 R12 2.06396 0.03061 0.00000 0.00061 0.00061 2.06458 R13 2.06434 0.02948 0.00000 -0.00278 -0.00278 2.06156 R14 2.69700 0.03560 0.00000 -0.04005 -0.03970 2.65731 R15 2.04513 0.01783 0.00000 -0.00264 -0.00264 2.04249 R16 3.72823 0.12271 0.00000 0.19626 0.19485 3.92308 R17 2.04472 0.01412 0.00000 0.00020 0.00020 2.04492 R18 2.69159 0.04807 0.00000 -0.00974 -0.00973 2.68186 R19 2.65013 0.01044 0.00000 -0.00136 -0.00158 2.64854 R20 2.49829 -0.15977 0.00000 0.02836 0.02836 2.52665 R21 2.75767 0.01729 0.00000 -0.03069 -0.03134 2.72633 R22 2.03322 0.01645 0.00000 0.00233 0.00326 2.03648 R23 2.69793 0.04212 0.00000 -0.01960 -0.01947 2.67846 R24 2.03638 0.01291 0.00000 -0.01617 -0.01617 2.02021 R25 2.65281 0.00574 0.00000 0.00143 0.00128 2.65409 R26 2.51559 -0.16875 0.00000 0.03337 0.03337 2.54896 A1 2.07188 -0.00110 0.00000 0.00981 0.00886 2.08074 A2 2.09114 0.00184 0.00000 0.00078 0.00126 2.09240 A3 2.11773 -0.00118 0.00000 -0.01031 -0.00982 2.10791 A4 2.11733 0.00387 0.00000 0.00345 0.00144 2.11877 A5 2.11263 0.00435 0.00000 -0.00157 -0.00147 2.11117 A6 1.55203 -0.00027 0.00000 -0.02091 -0.02074 1.53129 A7 1.23888 0.01104 0.00000 -0.01818 -0.01724 1.22164 A8 2.02850 -0.01630 0.00000 0.01128 0.01134 2.03984 A9 1.51619 0.04061 0.00000 -0.03067 -0.02991 1.48628 A10 2.17372 0.02387 0.00000 -0.03816 -0.03860 2.13512 A11 1.85490 -0.00506 0.00000 -0.00302 -0.00351 1.85139 A12 1.52372 0.00220 0.00000 0.00029 0.00036 1.52408 A13 2.05517 -0.01866 0.00000 0.00383 0.00249 2.05766 A14 1.88126 0.00436 0.00000 -0.00152 -0.00130 1.87996 A15 1.88755 0.01292 0.00000 0.00344 0.00394 1.89149 A16 1.91426 0.01270 0.00000 -0.01030 -0.00984 1.90442 A17 1.85593 -0.00188 0.00000 0.00639 0.00672 1.86265 A18 1.86058 -0.00918 0.00000 -0.00205 -0.00223 1.85835 A19 2.05150 -0.02064 0.00000 0.01183 0.01161 2.06311 A20 1.91254 0.01527 0.00000 -0.01281 -0.01280 1.89974 A21 1.86456 -0.00066 0.00000 0.00892 0.00894 1.87349 A22 1.88166 0.00321 0.00000 -0.00863 -0.00837 1.87330 A23 1.88467 0.01254 0.00000 0.00371 0.00341 1.88808 A24 1.86008 -0.00932 0.00000 -0.00394 -0.00392 1.85616 A25 2.11306 0.01680 0.00000 0.01870 0.01418 2.12724 A26 2.04440 -0.01913 0.00000 0.00708 0.00584 2.05024 A27 1.43666 0.04525 0.00000 -0.06372 -0.06244 1.37422 A28 2.10852 -0.00353 0.00000 -0.00480 -0.00547 2.10306 A29 1.50923 -0.00154 0.00000 -0.04547 -0.04525 1.46398 A30 1.94366 -0.00957 0.00000 0.01067 0.01049 1.95415 A31 2.10081 0.00397 0.00000 -0.00116 -0.00220 2.09861 A32 2.10080 -0.00213 0.00000 -0.00459 -0.00415 2.09665 A33 2.08014 -0.00209 0.00000 0.00672 0.00716 2.08729 A34 1.90157 0.00543 0.00000 0.00344 0.00340 1.90498 A35 2.26708 0.01409 0.00000 -0.00609 -0.00608 2.26100 A36 2.08445 -0.01687 0.00000 0.00375 0.00376 2.08821 A37 2.02669 0.00890 0.00000 0.01761 0.01758 2.04427 A38 1.95536 -0.00121 0.00000 -0.00037 -0.00071 1.95466 A39 0.92531 0.00856 0.00000 -0.05812 -0.05789 0.86742 A40 1.87430 -0.00916 0.00000 -0.00136 -0.00120 1.87310 A41 2.17085 0.00703 0.00000 0.00712 0.00708 2.17793 A42 2.22877 0.00027 0.00000 0.00099 -0.00035 2.22842 A43 1.90772 -0.01511 0.00000 -0.01527 -0.01553 1.89219 A44 2.09028 0.00713 0.00000 0.02656 0.02632 2.11660 A45 0.94332 0.02960 0.00000 -0.11503 -0.11416 0.82916 A46 1.84449 -0.00189 0.00000 0.00982 0.00965 1.85414 A47 2.25420 0.00275 0.00000 0.00605 -0.00142 2.25278 A48 2.17326 -0.00431 0.00000 0.00287 0.00268 2.17594 A49 1.91740 0.00473 0.00000 -0.00045 -0.00029 1.91711 A50 2.22570 0.02007 0.00000 -0.00605 -0.00614 2.21956 A51 2.13165 -0.02388 0.00000 0.00611 0.00605 2.13769 A52 1.88623 0.00095 0.00000 -0.01100 -0.01127 1.87496 A53 1.55867 0.00807 0.00000 0.06562 0.06659 1.62526 D1 0.26278 0.03940 0.00000 -0.08461 -0.08453 0.17825 D2 -3.12486 -0.00242 0.00000 -0.01867 -0.01922 3.13911 D3 -1.23263 -0.00779 0.00000 -0.03565 -0.03650 -1.26914 D4 -1.82285 0.00607 0.00000 -0.03056 -0.03046 -1.85330 D5 -2.95264 0.03260 0.00000 -0.08067 -0.08030 -3.03294 D6 -0.05709 -0.00922 0.00000 -0.01473 -0.01499 -0.07208 D7 1.83513 -0.01459 0.00000 -0.03171 -0.03227 1.80286 D8 1.24492 -0.00074 0.00000 -0.02661 -0.02622 1.21869 D9 -0.00230 -0.00294 0.00000 -0.02306 -0.02270 -0.02500 D10 3.08140 -0.00803 0.00000 -0.00306 -0.00294 3.07846 D11 -3.06889 0.00384 0.00000 -0.02757 -0.02747 -3.09636 D12 0.01481 -0.00125 0.00000 -0.00757 -0.00771 0.00710 D13 -0.26231 -0.03495 0.00000 0.08648 0.08625 -0.17607 D14 1.91311 -0.02801 0.00000 0.07406 0.07365 1.98676 D15 -2.36477 -0.02997 0.00000 0.07263 0.07237 -2.29240 D16 3.11405 0.00233 0.00000 0.02523 0.02515 3.13920 D17 -0.99371 0.00927 0.00000 0.01282 0.01256 -0.98116 D18 1.01160 0.00731 0.00000 0.01138 0.01127 1.02287 D19 1.25321 -0.01075 0.00000 0.04286 0.04322 1.29643 D20 -2.85456 -0.00381 0.00000 0.03044 0.03063 -2.82393 D21 -0.84925 -0.00577 0.00000 0.02900 0.02935 -0.81990 D22 1.26421 -0.00374 0.00000 0.04224 0.04240 1.30661 D23 -2.84355 0.00321 0.00000 0.02982 0.02980 -2.81375 D24 -0.83824 0.00125 0.00000 0.02838 0.02852 -0.80972 D25 -3.03896 -0.01307 0.00000 0.01987 0.01962 -3.01934 D26 1.08201 -0.00666 0.00000 0.00767 0.00731 1.08932 D27 -1.03688 -0.00789 0.00000 0.00703 0.00642 -1.03046 D28 1.12468 -0.01472 0.00000 0.01313 0.01379 1.13847 D29 -1.03753 -0.00830 0.00000 0.00094 0.00148 -1.03605 D30 3.12676 -0.00954 0.00000 0.00030 0.00060 3.12736 D31 -0.90737 -0.00940 0.00000 0.01076 0.01085 -0.89651 D32 -3.06958 -0.00298 0.00000 -0.00143 -0.00145 -3.07103 D33 1.09471 -0.00421 0.00000 -0.00207 -0.00234 1.09237 D34 1.99744 -0.00187 0.00000 -0.00378 -0.00371 1.99373 D35 -0.01798 -0.01190 0.00000 0.00086 0.00119 -0.01679 D36 -2.11775 -0.00131 0.00000 -0.00033 -0.00035 -2.11809 D37 0.00742 0.00089 0.00000 0.01789 0.01751 0.02494 D38 2.16256 0.00249 0.00000 0.00420 0.00395 2.16651 D39 -2.11205 -0.00115 0.00000 -0.00206 -0.00234 -2.11439 D40 -2.15151 -0.00159 0.00000 0.02596 0.02589 -2.12562 D41 0.00363 0.00001 0.00000 0.01227 0.01232 0.01595 D42 2.01220 -0.00363 0.00000 0.00601 0.00603 2.01824 D43 2.12625 0.00394 0.00000 0.03001 0.02979 2.15604 D44 -2.00179 0.00554 0.00000 0.01633 0.01622 -1.98557 D45 0.00678 0.00189 0.00000 0.01007 0.00993 0.01671 D46 0.24680 0.03443 0.00000 -0.12052 -0.12146 0.12534 D47 -3.09144 0.00073 0.00000 -0.00260 -0.00257 -3.09401 D48 -1.16959 0.01159 0.00000 -0.02192 -0.02123 -1.19082 D49 -1.92387 0.02645 0.00000 -0.10468 -0.10562 -2.02949 D50 1.02107 -0.00725 0.00000 0.01324 0.01328 1.03435 D51 2.94292 0.00361 0.00000 -0.00608 -0.00539 2.93753 D52 2.35583 0.02937 0.00000 -0.09760 -0.09854 2.25730 D53 -0.98241 -0.00432 0.00000 0.02033 0.02036 -0.96205 D54 0.93944 0.00653 0.00000 0.00101 0.00169 0.94113 D55 -0.25574 -0.03716 0.00000 0.12767 0.12780 -0.12794 D56 2.94307 -0.03213 0.00000 0.10827 0.10851 3.05158 D57 3.08971 -0.00060 0.00000 0.00396 0.00401 3.09372 D58 0.00533 0.00443 0.00000 -0.01544 -0.01527 -0.00994 D59 1.12026 0.01228 0.00000 0.02051 0.01998 1.14024 D60 -1.96412 0.01731 0.00000 0.00111 0.00069 -1.96343 D61 1.14222 0.00275 0.00000 0.02202 0.02181 1.16403 D62 -0.98745 0.01338 0.00000 0.00158 0.00196 -0.98549 D63 -2.96068 0.01349 0.00000 0.04838 0.05080 -2.90988 D64 -0.98725 -0.00760 0.00000 -0.01607 -0.01751 -1.00476 D65 -3.11693 0.00303 0.00000 -0.03651 -0.03735 3.12891 D66 1.19304 0.00314 0.00000 0.01029 0.01148 1.20452 D67 -3.11300 -0.00149 0.00000 0.00653 0.00564 -3.10736 D68 1.04051 0.00914 0.00000 -0.01391 -0.01420 1.02630 D69 -0.93272 0.00925 0.00000 0.03289 0.03463 -0.89808 D70 -2.16515 0.00083 0.00000 -0.02262 -0.02251 -2.18767 D71 0.03845 -0.00181 0.00000 -0.01107 -0.01111 0.02734 D72 3.04372 -0.01554 0.00000 0.03827 0.03840 3.08212 D73 0.70808 0.00947 0.00000 -0.01688 -0.01685 0.69124 D74 2.91168 0.00684 0.00000 -0.00534 -0.00544 2.90624 D75 -0.36622 -0.00690 0.00000 0.04401 0.04407 -0.32216 D76 -0.03105 0.00321 0.00000 0.01698 0.01694 -0.01411 D77 -2.93690 -0.00945 0.00000 0.01370 0.01369 -2.92321 D78 -0.05678 0.00603 0.00000 -0.00720 -0.00671 -0.06349 D79 2.21462 0.00361 0.00000 0.02271 0.02258 2.23719 D80 -1.08423 -0.02082 0.00000 0.15324 0.15325 -0.93097 D81 -2.30201 0.00238 0.00000 -0.02877 -0.02820 -2.33021 D82 -0.03061 -0.00004 0.00000 0.00113 0.00109 -0.02952 D83 2.95373 -0.02447 0.00000 0.13167 0.13176 3.08550 D84 0.98181 0.01606 0.00000 -0.08088 -0.08033 0.90147 D85 -3.02998 0.01364 0.00000 -0.05098 -0.05105 -3.08103 D86 -0.04564 -0.01079 0.00000 0.07956 0.07963 0.03399 D87 1.72393 0.01258 0.00000 -0.01388 -0.01382 1.71011 D88 -1.58231 -0.00457 0.00000 0.04569 0.04605 -1.53625 D89 2.17265 -0.01462 0.00000 0.01624 0.01619 2.18884 D90 -0.83057 -0.02001 0.00000 0.01885 0.01870 -0.81187 D91 0.01217 0.00243 0.00000 0.00925 0.00933 0.02150 D92 -2.99105 -0.00296 0.00000 0.01186 0.01184 -2.97921 D93 -2.98150 0.02461 0.00000 -0.11387 -0.11351 -3.09501 D94 0.29846 0.01922 0.00000 -0.11126 -0.11100 0.18747 D95 0.01129 -0.00342 0.00000 -0.01631 -0.01627 -0.00498 D96 3.02333 0.00558 0.00000 -0.01986 -0.01974 3.00359 Item Value Threshold Converged? Maximum Force 0.168746 0.000450 NO RMS Force 0.029150 0.000300 NO Maximum Displacement 0.188389 0.001800 NO RMS Displacement 0.036000 0.001200 NO Predicted change in Energy= 5.429537D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696824 1.107697 0.103940 2 6 0 -0.284097 1.122031 -0.032863 3 6 0 0.465025 2.348927 0.048990 4 6 0 -0.268202 3.585971 0.052124 5 6 0 -1.692374 3.525588 0.005498 6 6 0 -2.387817 2.307606 0.106679 7 1 0 0.004398 4.155558 0.943682 8 1 0 0.075859 4.170105 -0.802590 9 1 0 1.086059 2.299503 0.944429 10 1 0 1.148760 2.391547 -0.799683 11 1 0 0.285685 0.198856 -0.036317 12 1 0 -2.225352 0.164583 0.139371 13 1 0 -3.469017 2.311678 0.151175 14 1 0 -2.229984 4.462266 -0.037221 15 6 0 0.627701 1.593891 -2.569624 16 6 0 -0.524704 1.559379 -1.742076 17 6 0 -1.194865 2.828886 -1.885766 18 6 0 -0.397461 3.600314 -2.767817 19 8 0 0.711520 2.848388 -3.188933 20 8 0 1.681523 0.771435 -2.596312 21 8 0 -0.536586 4.910332 -3.057465 22 1 0 -0.859257 0.696733 -1.189568 23 1 0 -2.117560 3.156199 -1.456384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419408 0.000000 3 C 2.493444 1.439847 0.000000 4 C 2.861029 2.465457 1.438023 0.000000 5 C 2.419899 2.786001 2.457803 1.426214 0.000000 6 C 1.384651 2.418821 2.853724 2.475876 1.406186 7 H 3.590095 3.199868 2.067986 1.092527 2.038648 8 H 3.652745 3.164301 2.047762 1.090929 2.048183 9 H 3.141857 2.053989 1.090843 2.070080 3.178768 10 H 3.249947 2.062223 1.090668 2.039609 3.163291 11 H 2.185408 1.084858 2.159223 3.433244 3.870609 12 H 1.081694 2.171368 3.466649 3.942581 3.405634 13 H 2.143004 3.404827 3.935545 3.446571 2.156678 14 H 3.399606 3.865704 3.425888 2.150457 1.080840 15 C 3.575996 2.736637 2.730143 3.412417 3.968054 16 C 2.232858 1.780610 2.193369 2.718827 2.878097 17 C 2.678317 2.678825 2.594008 2.277564 2.076002 18 C 4.018517 3.692521 3.200665 2.822939 3.061643 19 O 4.435442 3.732605 3.285479 3.465305 4.054836 20 O 4.337933 3.249284 3.311491 4.328655 5.073259 21 O 5.079436 4.854194 4.148986 3.390503 3.554589 22 H 1.594858 1.360019 2.453058 3.199819 3.181932 23 H 2.609213 3.086396 3.096383 2.424959 1.566631 6 7 8 9 10 6 C 0.000000 7 H 3.136589 0.000000 8 H 3.219529 1.747793 0.000000 9 H 3.573473 2.148238 2.751678 0.000000 10 H 3.651837 2.731413 2.077112 1.747665 0.000000 11 H 3.408062 4.085953 4.049941 2.452587 2.476999 12 H 2.149421 4.641830 4.714559 4.021374 4.150401 13 H 1.082123 4.011555 4.114555 4.623648 4.715334 14 H 2.165221 2.459412 2.447051 4.078888 4.035485 15 C 4.094549 4.392489 3.172352 3.613385 2.010087 16 C 2.729272 3.772716 2.838873 3.218642 2.093106 17 C 2.380063 3.347247 2.141700 3.673264 2.619813 18 C 3.727645 3.774256 2.100194 4.204012 2.779473 19 O 4.556248 4.391722 2.801007 4.186436 2.471518 20 O 5.121085 5.176542 4.164919 3.902104 2.477191 21 O 4.495892 4.107496 2.451018 5.046243 3.779186 22 H 2.571315 4.154531 3.617804 3.302586 2.656415 23 H 1.798976 3.355852 2.503306 4.094022 3.418303 11 12 13 14 15 11 H 0.000000 12 H 2.517409 0.000000 13 H 4.312419 2.481302 0.000000 14 H 4.950279 4.301313 2.489122 0.000000 15 C 2.912171 4.185868 4.970016 4.775668 0.000000 16 C 2.327524 2.894391 3.580409 3.773760 1.419178 17 C 3.539711 3.501656 3.096513 2.675167 2.305347 18 C 4.415620 4.857693 4.428945 3.399596 2.261852 19 O 4.140090 5.187065 5.377850 4.603297 1.401547 20 O 2.971495 4.807900 6.037308 5.955760 1.337044 21 O 5.656985 5.966057 5.064339 3.491452 3.548569 22 H 1.699636 1.978757 3.349102 4.169657 2.218218 23 H 4.066702 3.392319 2.263603 1.931961 3.349115 16 17 18 19 20 16 C 0.000000 17 C 1.442710 0.000000 18 C 2.287740 1.417381 0.000000 19 O 2.298520 2.309314 1.404483 0.000000 20 O 2.493595 3.607159 3.514847 2.367666 0.000000 21 O 3.599900 2.477626 1.348851 2.413849 4.718383 22 H 1.077659 2.267907 3.336902 3.330829 2.905181 23 H 2.273465 1.069050 2.208129 3.331692 4.628128 21 22 23 21 O 0.000000 22 H 4.620344 0.000000 23 H 2.853055 2.775517 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 -2.056483 -0.940542 -0.724268 2 6 0 -1.153615 -1.473570 0.232513 3 6 0 -0.665712 -0.677341 1.328473 4 6 0 -0.939644 0.734212 1.308798 5 6 0 -1.703251 1.257662 0.223906 6 6 0 -2.310653 0.420574 -0.728830 7 1 0 -1.456788 1.006267 2.231926 8 1 0 0.020277 1.252100 1.330467 9 1 0 -1.060573 -1.105030 2.251026 10 1 0 0.418474 -0.785968 1.376411 11 1 0 -0.935654 -2.535870 0.262993 12 1 0 -2.485963 -1.586296 -1.478330 13 1 0 -2.950473 0.851120 -1.487941 14 1 0 -1.863784 2.326176 0.197005 15 6 0 1.493521 -1.033071 -0.303964 16 6 0 0.165921 -0.726033 -0.700538 17 6 0 0.051523 0.711546 -0.741659 18 6 0 1.307946 1.221024 -0.328375 19 8 0 2.189427 0.159801 -0.064993 20 8 0 2.012089 -2.194948 0.106908 21 8 0 1.614563 2.504131 -0.047271 22 1 0 -0.571340 -1.454222 -0.996402 23 1 0 -0.780122 1.313078 -1.040647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2468232 0.9597389 0.6742824 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 479.9029501842 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.001554 0.003920 -0.014122 Ang= 1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.280850379790 A.U. after 18 cycles NFock= 17 Conv=0.62D-08 -V/T= 1.0059 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 -0.049563376 0.017357011 0.090852913 2 6 0.000280912 0.000771167 0.032341353 3 6 0.067779945 -0.006071065 0.067302119 4 6 0.021970438 0.062748314 0.050846522 5 6 -0.037596273 -0.011815053 0.019498152 6 6 -0.007476146 -0.023753503 0.057848322 7 1 0.009516052 0.018050170 0.024794296 8 1 0.018038960 0.033958330 -0.009039388 9 1 0.019870045 -0.000948379 0.025286645 10 1 0.040270129 0.005179193 -0.005946144 11 1 0.015812578 -0.020313372 0.016418753 12 1 -0.009000001 -0.012995888 0.003702479 13 1 -0.014361009 -0.000328192 0.001189460 14 1 -0.010197083 0.017056566 0.003888595 15 6 0.171838625 -0.099092805 -0.018371460 16 6 -0.047191714 0.003795663 -0.069108798 17 6 -0.016431702 -0.050314169 -0.055575561 18 6 -0.003206073 0.195411185 -0.053444114 19 8 0.012559782 0.009110662 -0.023530584 20 8 -0.136946425 0.111791042 -0.011278378 21 8 0.031708582 -0.182241972 0.026513547 22 1 -0.036321101 -0.070498487 -0.111214087 23 1 -0.041355144 0.003143585 -0.062974641 ------------------------------------------------------------------- Cartesian Forces: Max 0.195411185 RMS 0.057272695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.185959250 RMS 0.032740866 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 --- -0.04718 0.00345 0.00652 0.00750 0.01078 Eigenvalues --- 0.01197 0.01433 0.01848 0.01973 0.02103 Eigenvalues --- 0.02316 0.02371 0.02535 0.03486 0.03577 Eigenvalues --- 0.03832 0.04008 0.04039 0.04248 0.04370 Eigenvalues --- 0.04576 0.04770 0.05901 0.06221 0.07554 Eigenvalues --- 0.08785 0.09250 0.09481 0.10981 0.11163 Eigenvalues --- 0.11332 0.12087 0.12206 0.13957 0.14807 Eigenvalues --- 0.15012 0.16994 0.18767 0.20790 0.28777 Eigenvalues --- 0.31411 0.32356 0.34831 0.37923 0.38344 Eigenvalues --- 0.39046 0.39203 0.39913 0.40341 0.40768 Eigenvalues --- 0.41520 0.41721 0.42789 0.44278 0.45733 Eigenvalues --- 0.49122 0.50952 0.53526 0.55802 0.63018 Eigenvalues --- 0.64718 0.68330 0.744591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D80 D83 D55 1 0.48867 0.23982 0.22868 0.22442 0.20152 D46 D93 A45 D94 D56 1 -0.19414 -0.19080 -0.17569 -0.17255 0.16165 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04542 -0.05810 0.00882 -0.04718 2 R2 -0.02408 0.06394 0.00914 0.00345 3 R3 0.01876 0.00161 0.01599 0.00652 4 R4 0.08388 -0.00987 -0.00348 0.00750 5 R5 0.02446 -0.00136 -0.00943 0.01078 6 R6 0.11119 0.23982 -0.00817 0.01197 7 R7 0.43561 0.00103 0.01185 0.01433 8 R8 0.07839 0.00997 0.00913 0.01848 9 R9 0.03416 0.00287 0.00064 0.01973 10 R10 0.03400 -0.00442 -0.00287 0.02103 11 R11 0.05877 -0.01916 -0.01567 0.02316 12 R12 0.03681 0.00439 -0.00532 0.02371 13 R13 0.03446 -0.00362 0.00944 0.02535 14 R14 0.02353 -0.10313 -0.01178 0.03486 15 R15 0.01793 -0.00127 -0.01985 0.03577 16 R16 0.16357 0.48867 -0.00362 0.03832 17 R17 0.01953 0.00056 0.01245 0.04008 18 R18 0.07240 0.00619 0.00471 0.04039 19 R19 0.00805 -0.00103 0.01160 0.04248 20 R20 -0.19785 0.00106 -0.00899 0.04370 21 R21 0.00119 -0.10559 -0.00670 0.04576 22 R22 0.01105 0.01921 0.01333 0.04770 23 R23 0.06964 0.00944 0.02891 0.05901 24 R24 -0.00083 -0.04594 0.02772 0.06221 25 R25 0.01331 0.00648 -0.00704 0.07554 26 R26 -0.22881 0.00082 -0.00260 0.08785 27 A1 -0.01356 0.01410 -0.00708 0.09250 28 A2 -0.00257 0.01253 -0.01324 0.09481 29 A3 0.01253 -0.02590 -0.01703 0.10981 30 A4 0.01191 0.00518 0.00024 0.11163 31 A5 0.00979 0.00513 -0.00042 0.11332 32 A6 0.07952 -0.00727 -0.00852 0.12087 33 A7 0.09112 0.01624 -0.00398 0.12206 34 A8 -0.04972 0.00630 0.05436 0.13957 35 A9 0.09697 -0.05139 -0.06905 0.14807 36 A10 0.08222 -0.10445 -0.03787 0.15012 37 A11 -0.01736 -0.03595 0.04990 0.16994 38 A12 -0.00775 -0.00416 -0.05839 0.18767 39 A13 -0.03501 -0.00628 -0.11087 0.20790 40 A14 0.00820 -0.01212 0.09023 0.28777 41 A15 0.01827 0.02288 -0.00660 0.31411 42 A16 0.02995 -0.01442 -0.01790 0.32356 43 A17 -0.00516 0.01833 0.02647 0.34831 44 A18 -0.01563 -0.00827 0.00031 0.37923 45 A19 -0.03361 0.00889 -0.00663 0.38344 46 A20 0.02655 -0.01836 0.00105 0.39046 47 A21 0.00523 0.02635 0.00215 0.39203 48 A22 0.00345 -0.02611 0.00834 0.39913 49 A23 0.01658 0.01350 0.01552 0.40341 50 A24 -0.01784 -0.00546 -0.00806 0.40768 51 A25 0.02596 0.02587 0.01132 0.41520 52 A26 -0.03831 -0.01427 -0.01647 0.41721 53 A27 0.08024 -0.11201 0.08316 0.42789 54 A28 0.00560 0.00079 -0.00323 0.44278 55 A29 0.05872 -0.05070 0.01138 0.45733 56 A30 -0.05270 0.01897 -0.00030 0.49122 57 A31 0.00131 -0.00628 0.04849 0.50952 58 A32 0.00365 -0.01813 0.01930 0.53526 59 A33 -0.00599 0.02574 -0.20797 0.55802 60 A34 -0.01373 -0.00756 0.19270 0.63018 61 A35 0.06206 0.00223 0.04534 0.64718 62 A36 -0.04098 0.00539 -0.22455 0.68330 63 A37 -0.06377 0.00478 0.05446 0.74459 64 A38 -0.01773 -0.02524 0.000001000.00000 65 A39 0.17095 -0.09294 0.000001000.00000 66 A40 0.00803 0.02132 0.000001000.00000 67 A41 -0.03136 -0.00324 0.000001000.00000 68 A42 0.01405 -0.00732 0.000001000.00000 69 A43 -0.01715 -0.02358 0.000001000.00000 70 A44 -0.07576 0.03302 0.000001000.00000 71 A45 0.14988 -0.17569 0.000001000.00000 72 A46 -0.00806 0.00882 0.000001000.00000 73 A47 0.04009 -0.00391 0.000001000.00000 74 A48 -0.03347 0.00030 0.000001000.00000 75 A49 -0.00369 -0.00393 0.000001000.00000 76 A50 0.08789 0.00338 0.000001000.00000 77 A51 -0.08054 -0.00173 0.000001000.00000 78 A52 0.01660 -0.01821 0.000001000.00000 79 A53 -0.15648 0.14588 0.000001000.00000 80 D1 0.18690 -0.13103 0.000001000.00000 81 D2 -0.00522 -0.01944 0.000001000.00000 82 D3 0.02482 -0.06542 0.000001000.00000 83 D4 0.04581 -0.01579 0.000001000.00000 84 D5 0.12876 -0.12015 0.000001000.00000 85 D6 -0.06336 -0.00856 0.000001000.00000 86 D7 -0.03331 -0.05454 0.000001000.00000 87 D8 -0.01233 -0.00491 0.000001000.00000 88 D9 -0.02231 -0.03622 0.000001000.00000 89 D10 -0.05400 0.00481 0.000001000.00000 90 D11 0.03698 -0.04879 0.000001000.00000 91 D12 0.00530 -0.00775 0.000001000.00000 92 D13 -0.18185 0.13366 0.000001000.00000 93 D14 -0.16028 0.09917 0.000001000.00000 94 D15 -0.16510 0.09485 0.000001000.00000 95 D16 -0.00284 0.02654 0.000001000.00000 96 D17 0.01873 -0.00796 0.000001000.00000 97 D18 0.01391 -0.01227 0.000001000.00000 98 D19 -0.02942 0.09237 0.000001000.00000 99 D20 -0.00786 0.05788 0.000001000.00000 100 D21 -0.01267 0.05356 0.000001000.00000 101 D22 -0.00996 0.09976 0.000001000.00000 102 D23 0.01161 0.06527 0.000001000.00000 103 D24 0.00679 0.06095 0.000001000.00000 104 D25 -0.06878 0.02366 0.000001000.00000 105 D26 -0.01027 0.01241 0.000001000.00000 106 D27 -0.03420 -0.00105 0.000001000.00000 107 D28 -0.06132 0.01245 0.000001000.00000 108 D29 -0.00282 0.00120 0.000001000.00000 109 D30 -0.02674 -0.01227 0.000001000.00000 110 D31 -0.03580 0.02205 0.000001000.00000 111 D32 0.02270 0.01080 0.000001000.00000 112 D33 -0.00122 -0.00267 0.000001000.00000 113 D34 0.02114 0.01237 0.000001000.00000 114 D35 -0.03255 -0.01329 0.000001000.00000 115 D36 0.00777 0.01505 0.000001000.00000 116 D37 0.02071 0.02897 0.000001000.00000 117 D38 0.02294 -0.01560 0.000001000.00000 118 D39 0.01809 -0.01750 0.000001000.00000 119 D40 0.01041 0.06267 0.000001000.00000 120 D41 0.01264 0.01810 0.000001000.00000 121 D42 0.00779 0.01621 0.000001000.00000 122 D43 0.01664 0.06985 0.000001000.00000 123 D44 0.01887 0.02528 0.000001000.00000 124 D45 0.01403 0.02339 0.000001000.00000 125 D46 0.13893 -0.19414 0.000001000.00000 126 D47 0.03991 -0.01220 0.000001000.00000 127 D48 0.02030 -0.04428 0.000001000.00000 128 D49 0.12468 -0.15369 0.000001000.00000 129 D50 0.02566 0.02825 0.000001000.00000 130 D51 0.00605 -0.00383 0.000001000.00000 131 D52 0.13552 -0.14088 0.000001000.00000 132 D53 0.03650 0.04107 0.000001000.00000 133 D54 0.01689 0.00899 0.000001000.00000 134 D55 -0.14344 0.20152 0.000001000.00000 135 D56 -0.11214 0.16165 0.000001000.00000 136 D57 -0.03960 0.01477 0.000001000.00000 137 D58 -0.00830 -0.02510 0.000001000.00000 138 D59 -0.01353 0.02254 0.000001000.00000 139 D60 0.01777 -0.01732 0.000001000.00000 140 D61 0.01149 0.05938 0.000001000.00000 141 D62 0.09926 0.04291 0.000001000.00000 142 D63 0.04246 0.12166 0.000001000.00000 143 D64 0.02388 -0.01353 0.000001000.00000 144 D65 0.11164 -0.03000 0.000001000.00000 145 D66 0.05485 0.04876 0.000001000.00000 146 D67 -0.00002 0.00399 0.000001000.00000 147 D68 0.08774 -0.01248 0.000001000.00000 148 D69 0.03095 0.06628 0.000001000.00000 149 D70 0.09037 -0.01439 0.000001000.00000 150 D71 0.02378 -0.02649 0.000001000.00000 151 D72 -0.08263 0.09805 0.000001000.00000 152 D73 0.11424 -0.01362 0.000001000.00000 153 D74 0.04765 -0.02572 0.000001000.00000 154 D75 -0.05876 0.09882 0.000001000.00000 155 D76 -0.01236 0.03530 0.000001000.00000 156 D77 -0.05103 0.03491 0.000001000.00000 157 D78 -0.00265 -0.01938 0.000001000.00000 158 D79 -0.11554 0.01219 0.000001000.00000 159 D80 -0.17585 0.22868 0.000001000.00000 160 D81 0.08776 -0.02364 0.000001000.00000 161 D82 -0.02513 0.00793 0.000001000.00000 162 D83 -0.08543 0.22442 0.000001000.00000 163 D84 0.20117 -0.15322 0.000001000.00000 164 D85 0.08828 -0.12165 0.000001000.00000 165 D86 0.02798 0.09484 0.000001000.00000 166 D87 0.03188 -0.04483 0.000001000.00000 167 D88 -0.09758 0.10694 0.000001000.00000 168 D89 -0.07129 0.01396 0.000001000.00000 169 D90 -0.09221 0.03221 0.000001000.00000 170 D91 0.01810 0.01346 0.000001000.00000 171 D92 -0.00282 0.03171 0.000001000.00000 172 D93 0.07363 -0.19080 0.000001000.00000 173 D94 0.05271 -0.17255 0.000001000.00000 174 D95 -0.00361 -0.02966 0.000001000.00000 175 D96 0.03191 -0.04639 0.000001000.00000 RFO step: Lambda0=1.596272006D-03 Lambda=-2.61324270D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.03942863 RMS(Int)= 0.00049804 Iteration 2 RMS(Cart)= 0.00053297 RMS(Int)= 0.00021061 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00021061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68229 0.06400 0.00000 0.03363 0.03348 2.71578 R2 2.61661 -0.00373 0.00000 -0.01377 -0.01392 2.60269 R3 2.04410 0.01585 0.00000 0.01157 0.01157 2.05567 R4 2.72092 0.10318 0.00000 0.05102 0.05124 2.77216 R5 2.05008 0.02554 0.00000 0.01536 0.01536 2.06544 R6 3.36487 0.12299 0.00000 0.08094 0.08064 3.44550 R7 2.57006 0.11053 0.00000 0.13245 0.13279 2.70286 R8 2.71747 0.06511 0.00000 0.04259 0.04293 2.76040 R9 2.06139 0.03211 0.00000 0.02128 0.02128 2.08268 R10 2.06106 0.03007 0.00000 0.02119 0.02119 2.08225 R11 2.69515 0.08445 0.00000 0.03855 0.03864 2.73379 R12 2.06458 0.03202 0.00000 0.02170 0.02170 2.08628 R13 2.06156 0.03095 0.00000 0.02176 0.02176 2.08332 R14 2.65731 0.03543 0.00000 0.01361 0.01360 2.67090 R15 2.04249 0.01970 0.00000 0.01200 0.01200 2.05449 R16 3.92308 0.15341 0.00000 0.08746 0.08749 4.01057 R17 2.04492 0.01440 0.00000 0.01146 0.01146 2.05638 R18 2.68186 0.05743 0.00000 0.03715 0.03720 2.71906 R19 2.64854 0.01128 0.00000 0.00705 0.00683 2.65537 R20 2.52665 -0.17648 0.00000 -0.11120 -0.11120 2.41544 R21 2.72633 0.01546 0.00000 0.00315 0.00319 2.72952 R22 2.03648 0.02029 0.00000 0.01540 0.01521 2.05169 R23 2.67846 0.05273 0.00000 0.03596 0.03606 2.71452 R24 2.02021 0.01136 0.00000 0.00556 0.00556 2.02577 R25 2.65409 0.00767 0.00000 0.00518 0.00500 2.65909 R26 2.54896 -0.18596 0.00000 -0.12740 -0.12740 2.42155 A1 2.08074 -0.00104 0.00000 -0.00173 -0.00199 2.07875 A2 2.09240 0.00226 0.00000 -0.00159 -0.00150 2.09090 A3 2.10791 -0.00168 0.00000 0.00257 0.00267 2.11058 A4 2.11877 0.00724 0.00000 0.00527 0.00416 2.12293 A5 2.11117 0.00444 0.00000 0.00256 0.00224 2.11341 A6 1.53129 0.00106 0.00000 0.01896 0.01890 1.55019 A7 1.22164 0.01430 0.00000 0.02750 0.02722 1.24887 A8 2.03984 -0.01802 0.00000 -0.01698 -0.01711 2.02273 A9 1.48628 0.04298 0.00000 0.03690 0.03681 1.52309 A10 2.13512 0.02211 0.00000 0.02519 0.02519 2.16031 A11 1.85139 -0.00645 0.00000 -0.00323 -0.00308 1.84831 A12 1.52408 0.00291 0.00000 0.00107 0.00116 1.52524 A13 2.05766 -0.02007 0.00000 -0.01609 -0.01600 2.04166 A14 1.87996 0.00375 0.00000 0.00621 0.00629 1.88625 A15 1.89149 0.01527 0.00000 0.00696 0.00684 1.89833 A16 1.90442 0.01448 0.00000 0.01163 0.01150 1.91593 A17 1.86265 -0.00289 0.00000 -0.00046 -0.00033 1.86232 A18 1.85835 -0.01026 0.00000 -0.00812 -0.00813 1.85022 A19 2.06311 -0.02250 0.00000 -0.01865 -0.01872 2.04439 A20 1.89974 0.01728 0.00000 0.01426 0.01417 1.91391 A21 1.87349 -0.00075 0.00000 0.00061 0.00079 1.87428 A22 1.87330 0.00230 0.00000 0.00346 0.00350 1.87679 A23 1.88808 0.01437 0.00000 0.00864 0.00870 1.89678 A24 1.85616 -0.01018 0.00000 -0.00785 -0.00789 1.84827 A25 2.12724 0.02279 0.00000 0.01887 0.01790 2.14514 A26 2.05024 -0.02167 0.00000 -0.01716 -0.01709 2.03316 A27 1.37422 0.04731 0.00000 0.04101 0.04090 1.41512 A28 2.10306 -0.00353 0.00000 -0.00501 -0.00514 2.09792 A29 1.46398 -0.00172 0.00000 0.01690 0.01672 1.48070 A30 1.95415 -0.00915 0.00000 -0.01239 -0.01239 1.94176 A31 2.09861 0.00369 0.00000 -0.00168 -0.00180 2.09682 A32 2.09665 -0.00256 0.00000 0.00332 0.00335 2.10000 A33 2.08729 -0.00130 0.00000 -0.00200 -0.00196 2.08534 A34 1.90498 0.00528 0.00000 -0.00093 -0.00085 1.90413 A35 2.26100 0.01462 0.00000 0.02544 0.02537 2.28637 A36 2.08821 -0.01730 0.00000 -0.02066 -0.02083 2.06738 A37 2.04427 0.01014 0.00000 -0.00438 -0.00452 2.03975 A38 1.95466 -0.00193 0.00000 -0.00550 -0.00540 1.94926 A39 0.86742 0.00671 0.00000 0.03383 0.03375 0.90117 A40 1.87310 -0.00850 0.00000 -0.00287 -0.00285 1.87025 A41 2.17793 0.00739 0.00000 0.00104 0.00091 2.17884 A42 2.22842 0.00005 0.00000 -0.00042 -0.00066 2.22776 A43 1.89219 -0.01525 0.00000 -0.01157 -0.01159 1.88061 A44 2.11660 0.00904 0.00000 -0.00970 -0.00977 2.10683 A45 0.82916 0.02893 0.00000 0.05699 0.05698 0.88614 A46 1.85414 -0.00313 0.00000 0.00054 0.00033 1.85447 A47 2.25278 0.00494 0.00000 0.00931 0.00904 2.26182 A48 2.17594 -0.00237 0.00000 -0.01089 -0.01127 2.16467 A49 1.91711 0.00495 0.00000 -0.00213 -0.00194 1.91517 A50 2.21956 0.02083 0.00000 0.03554 0.03543 2.25499 A51 2.13769 -0.02484 0.00000 -0.03178 -0.03197 2.10573 A52 1.87496 0.00141 0.00000 0.00540 0.00530 1.88025 A53 1.62526 0.01404 0.00000 -0.02224 -0.02230 1.60296 D1 0.17825 0.04137 0.00000 0.05732 0.05750 0.23575 D2 3.13911 -0.00277 0.00000 -0.00554 -0.00562 3.13349 D3 -1.26914 -0.00904 0.00000 0.00273 0.00286 -1.26628 D4 -1.85330 0.00896 0.00000 0.01447 0.01431 -1.83899 D5 -3.03294 0.03397 0.00000 0.04524 0.04535 -2.98760 D6 -0.07208 -0.01017 0.00000 -0.01762 -0.01777 -0.08985 D7 1.80286 -0.01644 0.00000 -0.00935 -0.00929 1.79357 D8 1.21869 0.00156 0.00000 0.00239 0.00216 1.22085 D9 -0.02500 -0.00286 0.00000 -0.00266 -0.00287 -0.02787 D10 3.07846 -0.00832 0.00000 -0.01370 -0.01390 3.06456 D11 -3.09636 0.00445 0.00000 0.00970 0.00959 -3.08677 D12 0.00710 -0.00102 0.00000 -0.00133 -0.00143 0.00567 D13 -0.17607 -0.03831 0.00000 -0.05545 -0.05520 -0.23126 D14 1.98676 -0.03040 0.00000 -0.04634 -0.04623 1.94053 D15 -2.29240 -0.03274 0.00000 -0.04913 -0.04901 -2.34140 D16 3.13920 0.00200 0.00000 0.00312 0.00304 -3.14095 D17 -0.98116 0.00991 0.00000 0.01222 0.01200 -0.96916 D18 1.02287 0.00757 0.00000 0.00944 0.00923 1.03210 D19 1.29643 -0.01139 0.00000 -0.01089 -0.01056 1.28587 D20 -2.82393 -0.00348 0.00000 -0.00178 -0.00160 -2.82552 D21 -0.81990 -0.00583 0.00000 -0.00457 -0.00437 -0.82427 D22 1.30661 -0.00309 0.00000 -0.00240 -0.00212 1.30449 D23 -2.81375 0.00482 0.00000 0.00671 0.00684 -2.80690 D24 -0.80972 0.00248 0.00000 0.00392 0.00407 -0.80565 D25 -3.01934 -0.01280 0.00000 -0.02322 -0.02284 -3.04218 D26 1.08932 -0.00767 0.00000 -0.01053 -0.01030 1.07902 D27 -1.03046 -0.00888 0.00000 -0.01256 -0.01222 -1.04268 D28 1.13847 -0.01572 0.00000 -0.02253 -0.02239 1.11608 D29 -1.03605 -0.01059 0.00000 -0.00984 -0.00985 -1.04590 D30 3.12736 -0.01180 0.00000 -0.01186 -0.01177 3.11558 D31 -0.89651 -0.00865 0.00000 -0.01500 -0.01491 -0.91142 D32 -3.07103 -0.00352 0.00000 -0.00231 -0.00237 -3.07340 D33 1.09237 -0.00473 0.00000 -0.00434 -0.00429 1.08808 D34 1.99373 -0.00036 0.00000 0.00384 0.00375 1.99748 D35 -0.01679 -0.01421 0.00000 -0.01431 -0.01447 -0.03126 D36 -2.11809 -0.00120 0.00000 -0.00225 -0.00230 -2.12039 D37 0.02494 0.00139 0.00000 0.00315 0.00331 0.02824 D38 2.16651 0.00245 0.00000 0.00607 0.00598 2.17249 D39 -2.11439 -0.00119 0.00000 0.00435 0.00429 -2.11010 D40 -2.12562 -0.00089 0.00000 -0.00307 -0.00285 -2.12847 D41 0.01595 0.00016 0.00000 -0.00015 -0.00017 0.01578 D42 2.01824 -0.00348 0.00000 -0.00187 -0.00186 2.01638 D43 2.15604 0.00548 0.00000 0.00094 0.00118 2.15722 D44 -1.98557 0.00653 0.00000 0.00387 0.00385 -1.98172 D45 0.01671 0.00289 0.00000 0.00215 0.00216 0.01887 D46 0.12534 0.03607 0.00000 0.05056 0.05056 0.17590 D47 -3.09401 0.00057 0.00000 0.00187 0.00174 -3.09226 D48 -1.19082 0.01371 0.00000 0.00817 0.00754 -1.18328 D49 -2.02949 0.02721 0.00000 0.04199 0.04220 -1.98729 D50 1.03435 -0.00828 0.00000 -0.00671 -0.00662 1.02773 D51 2.93753 0.00485 0.00000 -0.00041 -0.00081 2.93672 D52 2.25730 0.03081 0.00000 0.04513 0.04531 2.30261 D53 -0.96205 -0.00468 0.00000 -0.00357 -0.00351 -0.96556 D54 0.94113 0.00845 0.00000 0.00273 0.00230 0.94343 D55 -0.12794 -0.03786 0.00000 -0.05298 -0.05334 -0.18128 D56 3.05158 -0.03240 0.00000 -0.04211 -0.04253 3.00906 D57 3.09372 -0.00057 0.00000 -0.00234 -0.00232 3.09141 D58 -0.00994 0.00489 0.00000 0.00852 0.00850 -0.00144 D59 1.14024 0.01154 0.00000 0.00272 0.00290 1.14314 D60 -1.96343 0.01701 0.00000 0.01359 0.01372 -1.94971 D61 1.16403 0.00430 0.00000 0.00111 0.00111 1.16514 D62 -0.98549 0.01593 0.00000 0.01897 0.01889 -0.96661 D63 -2.90988 0.01708 0.00000 0.00920 0.00930 -2.90058 D64 -1.00476 -0.00770 0.00000 -0.00258 -0.00297 -1.00773 D65 3.12891 0.00393 0.00000 0.01528 0.01480 -3.13947 D66 1.20452 0.00508 0.00000 0.00551 0.00521 1.20974 D67 -3.10736 -0.00215 0.00000 -0.00259 -0.00266 -3.11002 D68 1.02630 0.00948 0.00000 0.01526 0.01511 1.04142 D69 -0.89808 0.01063 0.00000 0.00549 0.00553 -0.89256 D70 -2.18767 0.00024 0.00000 0.01109 0.01098 -2.17668 D71 0.02734 -0.00198 0.00000 -0.00232 -0.00226 0.02508 D72 3.08212 -0.01432 0.00000 -0.02849 -0.02844 3.05368 D73 0.69124 0.00881 0.00000 0.02412 0.02411 0.71534 D74 2.90624 0.00659 0.00000 0.01070 0.01086 2.91710 D75 -0.32216 -0.00576 0.00000 -0.01547 -0.01532 -0.33747 D76 -0.01411 0.00340 0.00000 0.00446 0.00441 -0.00969 D77 -2.92321 -0.00934 0.00000 -0.01476 -0.01444 -2.93765 D78 -0.06349 0.00667 0.00000 0.00718 0.00718 -0.05631 D79 2.23719 0.00533 0.00000 -0.01262 -0.01260 2.22459 D80 -0.93097 -0.01812 0.00000 -0.05623 -0.05645 -0.98742 D81 -2.33021 0.00151 0.00000 0.01927 0.01924 -2.31097 D82 -0.02952 0.00018 0.00000 -0.00052 -0.00054 -0.03007 D83 3.08550 -0.02328 0.00000 -0.04414 -0.04439 3.04111 D84 0.90147 0.01387 0.00000 0.04634 0.04628 0.94776 D85 -3.08103 0.01253 0.00000 0.02655 0.02650 -3.05453 D86 0.03399 -0.01092 0.00000 -0.01707 -0.01735 0.01664 D87 1.71011 0.01284 0.00000 0.01263 0.01259 1.72269 D88 -1.53625 -0.00236 0.00000 -0.01905 -0.01911 -1.55537 D89 2.18884 -0.01500 0.00000 -0.01963 -0.01961 2.16923 D90 -0.81187 -0.02010 0.00000 -0.02929 -0.02928 -0.84115 D91 0.02150 0.00233 0.00000 0.00345 0.00344 0.02494 D92 -2.97921 -0.00278 0.00000 -0.00620 -0.00623 -2.98544 D93 -3.09501 0.02432 0.00000 0.04424 0.04382 -3.05118 D94 0.18747 0.01922 0.00000 0.03459 0.03415 0.22162 D95 -0.00498 -0.00341 0.00000 -0.00478 -0.00475 -0.00972 D96 3.00359 0.00563 0.00000 0.01064 0.01015 3.01374 Item Value Threshold Converged? Maximum Force 0.185959 0.000450 NO RMS Force 0.032741 0.000300 NO Maximum Displacement 0.160944 0.001800 NO RMS Displacement 0.039339 0.001200 NO Predicted change in Energy=-1.196834D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716026 1.105577 0.137184 2 6 0 -0.288633 1.116155 -0.029457 3 6 0 0.491291 2.352463 0.093988 4 6 0 -0.254033 3.608749 0.096033 5 6 0 -1.695602 3.520817 0.012549 6 6 0 -2.399131 2.301518 0.139049 7 1 0 -0.008073 4.185046 1.005003 8 1 0 0.112627 4.210739 -0.751640 9 1 0 1.103590 2.280692 1.007539 10 1 0 1.203054 2.407871 -0.745333 11 1 0 0.286611 0.186796 -0.028419 12 1 0 -2.247984 0.157798 0.182732 13 1 0 -3.485979 2.313311 0.191722 14 1 0 -2.237066 4.462475 -0.033043 15 6 0 0.640566 1.596012 -2.612550 16 6 0 -0.534420 1.549514 -1.783352 17 6 0 -1.209983 2.817727 -1.930129 18 6 0 -0.397200 3.606316 -2.813835 19 8 0 0.718435 2.856165 -3.229340 20 8 0 1.661569 0.828741 -2.663911 21 8 0 -0.500723 4.846624 -3.118771 22 1 0 -0.883582 0.669935 -1.251198 23 1 0 -2.156875 3.136428 -1.541552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437126 0.000000 3 C 2.535515 1.466962 0.000000 4 C 2.899135 2.495991 1.460742 0.000000 5 C 2.418540 2.786346 2.480763 1.446659 0.000000 6 C 1.377283 2.426454 2.891222 2.512398 1.413380 7 H 3.626754 3.250679 2.106578 1.104011 2.067345 8 H 3.711605 3.202968 2.076455 1.102443 2.080786 9 H 3.176263 2.090404 1.102105 2.106589 3.219221 10 H 3.315997 2.099080 1.101879 2.067150 3.196129 11 H 2.209556 1.092985 2.178759 3.466633 3.878987 12 H 1.087814 2.191467 3.511133 3.986530 3.412328 13 H 2.143438 3.421275 3.978663 3.483215 2.166939 14 H 3.401356 3.872243 3.451409 2.162852 1.087190 15 C 3.654462 2.786762 2.814223 3.491109 4.006707 16 C 2.298201 1.823283 2.284998 2.801991 2.908546 17 C 2.731541 2.712340 2.684745 2.375897 2.122300 18 C 4.086747 3.737037 3.288920 2.913389 3.111527 19 O 4.508286 3.779031 3.368950 3.545445 4.096240 20 O 4.396694 3.290326 3.361144 4.360650 5.067673 21 O 5.106234 4.848220 4.186497 3.453716 3.604256 22 H 1.676411 1.430290 2.555524 3.293629 3.222415 23 H 2.671489 3.139787 3.209731 2.554521 1.666061 6 7 8 9 10 6 C 0.000000 7 H 3.164602 0.000000 8 H 3.278319 1.760972 0.000000 9 H 3.608844 2.205077 2.793169 0.000000 10 H 3.710684 2.772878 2.106989 1.760291 0.000000 11 H 3.422470 4.140145 4.092119 2.474886 2.507390 12 H 2.149486 4.681032 4.782454 4.052164 4.223008 13 H 1.088188 4.032449 4.176138 4.661626 4.782681 14 H 2.173848 2.474453 2.469982 4.123466 4.069789 15 C 4.160383 4.495611 3.252461 3.713249 2.112347 16 C 2.781776 3.872724 2.926639 3.317645 2.198426 17 C 2.441729 3.453859 2.253578 3.777686 2.719278 18 C 3.798650 3.881992 2.208596 4.314225 2.876766 19 O 4.623082 4.497043 2.888057 4.293094 2.570237 20 O 5.149266 5.245323 4.182572 3.987361 2.526822 21 O 4.549165 4.205460 2.526630 5.117055 3.805730 22 H 2.625212 4.267665 3.712046 3.412519 2.762313 23 H 1.892137 3.493120 2.632251 4.226201 3.529006 11 12 13 14 15 11 H 0.000000 12 H 2.543541 0.000000 13 H 4.336238 2.485748 0.000000 14 H 4.964917 4.310095 2.495838 0.000000 15 C 2.964609 4.269167 5.040519 4.811573 0.000000 16 C 2.368731 2.956123 3.632629 3.801042 1.438862 17 C 3.574646 3.552021 3.152276 2.712753 2.320090 18 C 4.463099 4.929208 4.499532 3.442516 2.271298 19 O 4.190215 5.265270 5.447518 4.640208 1.405162 20 O 3.041122 4.882433 6.070900 5.943471 1.278198 21 O 5.646607 5.994825 5.127259 3.561485 3.482137 22 H 1.760104 2.044513 3.399289 4.207039 2.243641 23 H 4.118316 3.442919 2.334155 2.010082 3.368322 16 17 18 19 20 16 C 0.000000 17 C 1.444400 0.000000 18 C 2.304595 1.436462 0.000000 19 O 2.316865 2.325558 1.407129 0.000000 20 O 2.473311 3.569357 3.460625 2.306439 0.000000 21 O 3.557444 2.456082 1.281432 2.336770 4.585388 22 H 1.085707 2.276070 3.361656 3.355459 2.915265 23 H 2.282349 1.071991 2.221700 3.345830 4.600610 21 22 23 21 O 0.000000 22 H 4.591202 0.000000 23 H 2.855736 2.790907 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 -2.111664 -0.900871 -0.749219 2 6 0 -1.201083 -1.457992 0.212961 3 6 0 -0.732613 -0.683430 1.367329 4 6 0 -0.983900 0.755378 1.346008 5 6 0 -1.703190 1.282734 0.207000 6 6 0 -2.336553 0.457928 -0.750179 7 1 0 -1.538221 1.049099 2.254466 8 1 0 -0.006703 1.261501 1.411637 9 1 0 -1.171794 -1.125207 2.276498 10 1 0 0.357458 -0.813157 1.462472 11 1 0 -1.004425 -2.532580 0.247619 12 1 0 -2.551975 -1.540974 -1.510621 13 1 0 -2.965661 0.910106 -1.514320 14 1 0 -1.843006 2.360516 0.178361 15 6 0 1.510481 -1.057905 -0.290424 16 6 0 0.179883 -0.727524 -0.727097 17 6 0 0.091668 0.713478 -0.772078 18 6 0 1.362376 1.208358 -0.320614 19 8 0 2.219488 0.128743 -0.038123 20 8 0 2.011107 -2.163431 0.110793 21 8 0 1.711290 2.409579 -0.042416 22 1 0 -0.558795 -1.447912 -1.064965 23 1 0 -0.704381 1.338542 -1.125301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586740 0.9192500 0.6660728 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0505261601 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.000830 0.005381 0.008815 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.161496079955 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010946865 0.008195241 0.069594501 2 6 -0.008187036 0.016561590 0.028569745 3 6 0.039749040 -0.012703227 0.048162020 4 6 0.008809038 0.040305909 0.035166303 5 6 -0.022895014 -0.017774976 0.012632120 6 6 0.000378570 -0.000336214 0.043575263 7 1 0.006069211 0.010674394 0.016849855 8 1 0.010634977 0.023190694 -0.005904002 9 1 0.011463719 -0.000851970 0.017252076 10 1 0.027145667 0.001584091 -0.003273471 11 1 0.008899779 -0.012439305 0.012611238 12 1 -0.004748109 -0.008521037 0.002967155 13 1 -0.009399231 0.000368178 0.000888252 14 1 -0.007338433 0.010857571 0.001811711 15 6 0.107411797 -0.052084397 -0.007133040 16 6 -0.040582515 0.011959536 -0.050287703 17 6 -0.004511552 -0.046654542 -0.033703181 18 6 0.002785231 0.115916823 -0.029592875 19 8 0.007287365 0.005510734 -0.017249925 20 8 -0.080613001 0.062670922 -0.009366181 21 8 0.018686431 -0.103908712 0.013148316 22 1 -0.028875682 -0.053074400 -0.096044416 23 1 -0.031223388 0.000553097 -0.050673760 ------------------------------------------------------------------- Cartesian Forces: Max 0.115916823 RMS 0.036920038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109324206 RMS 0.021189938 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 --- -0.05819 0.00374 0.00737 0.00779 0.01091 Eigenvalues --- 0.01221 0.01512 0.01872 0.01981 0.02135 Eigenvalues --- 0.02348 0.02430 0.02562 0.03509 0.03664 Eigenvalues --- 0.03861 0.03966 0.04047 0.04271 0.04420 Eigenvalues --- 0.04596 0.04817 0.05947 0.06859 0.07654 Eigenvalues --- 0.08795 0.09178 0.09392 0.10926 0.11163 Eigenvalues --- 0.11333 0.12049 0.12212 0.13038 0.14918 Eigenvalues --- 0.15334 0.16784 0.18498 0.20120 0.28305 Eigenvalues --- 0.31548 0.32350 0.35074 0.37963 0.38359 Eigenvalues --- 0.39046 0.39201 0.39915 0.40335 0.40811 Eigenvalues --- 0.41529 0.41731 0.42191 0.44328 0.45709 Eigenvalues --- 0.49166 0.51155 0.53464 0.58056 0.64298 Eigenvalues --- 0.64744 0.70185 0.747351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D80 D83 D55 1 0.52785 0.29053 0.21558 0.20781 0.18446 D46 D93 A45 D94 D56 1 -0.18142 -0.17136 -0.16670 -0.16428 0.15511 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05499 -0.08640 0.02405 -0.05819 2 R2 -0.02958 0.07351 0.00444 0.00374 3 R3 0.01957 0.00340 0.00381 0.00737 4 R4 0.09538 -0.01263 0.00912 0.00779 5 R5 0.02606 -0.00163 -0.00711 0.01091 6 R6 0.11536 0.29053 -0.00637 0.01221 7 R7 0.42480 0.05635 0.00966 0.01512 8 R8 0.08645 0.01532 0.00792 0.01872 9 R9 0.03619 0.00705 0.00229 0.01981 10 R10 0.03610 0.00211 -0.00001 0.02135 11 R11 0.06907 -0.01472 -0.01523 0.02348 12 R12 0.03824 0.00807 0.00113 0.02430 13 R13 0.03675 0.00273 0.00911 0.02562 14 R14 0.02890 -0.12538 -0.00512 0.03509 15 R15 0.01965 0.00115 0.01908 0.03664 16 R16 0.14456 0.52785 -0.00535 0.03861 17 R17 0.02004 0.00316 0.01630 0.03966 18 R18 0.07722 0.01580 0.00324 0.04047 19 R19 0.00860 -0.00001 0.01099 0.04271 20 R20 -0.21152 0.00191 -0.00828 0.04420 21 R21 0.00793 -0.13099 -0.00965 0.04596 22 R22 0.01359 0.01531 0.00990 0.04817 23 R23 0.07493 0.01860 0.02020 0.05947 24 R24 0.00315 -0.03551 0.02116 0.06859 25 R25 0.01130 0.00557 -0.01079 0.07654 26 R26 -0.24342 0.00953 -0.00220 0.08795 27 A1 -0.01228 0.02242 -0.03416 0.09178 28 A2 -0.00268 0.00973 -0.02893 0.09392 29 A3 0.01155 -0.03149 0.02999 0.10926 30 A4 0.00420 -0.00214 -0.00109 0.11163 31 A5 0.00459 0.00947 -0.00581 0.11333 32 A6 0.07453 -0.00221 0.03071 0.12049 33 A7 0.08751 0.02986 -0.00552 0.12212 34 A8 -0.04659 0.01369 0.09242 0.13038 35 A9 0.09692 -0.05599 0.03394 0.14918 36 A10 0.07998 -0.11661 0.01724 0.15334 37 A11 -0.01101 -0.03354 0.04231 0.16784 38 A12 -0.00390 -0.00116 -0.05227 0.18498 39 A13 -0.03579 0.00022 -0.06063 0.20120 40 A14 0.00968 -0.01042 0.05625 0.28305 41 A15 0.01674 0.01360 -0.00421 0.31548 42 A16 0.02780 -0.01650 -0.01074 0.32350 43 A17 -0.00226 0.01907 0.01007 0.35074 44 A18 -0.01524 -0.00591 0.00069 0.37963 45 A19 -0.03843 0.01142 0.00088 0.38359 46 A20 0.02754 -0.01888 0.00124 0.39046 47 A21 0.00614 0.02235 0.00415 0.39201 48 A22 0.00514 -0.02443 0.01091 0.39915 49 A23 0.01774 0.01159 0.01240 0.40335 50 A24 -0.01694 -0.00291 0.00345 0.40811 51 A25 0.02475 0.01589 0.00910 0.41529 52 A26 -0.03694 -0.00610 -0.01508 0.41731 53 A27 0.09048 -0.11482 0.05636 0.42191 54 A28 -0.00107 0.00950 -0.00231 0.44328 55 A29 0.05938 -0.04418 0.01277 0.45709 56 A30 -0.04534 0.01641 -0.00399 0.49166 57 A31 -0.00152 0.00419 0.01208 0.51155 58 A32 0.00565 -0.02561 -0.04621 0.53464 59 A33 -0.00528 0.02270 -0.06357 0.58056 60 A34 -0.01026 -0.00705 -0.09330 0.64298 61 A35 0.05872 0.00432 -0.02690 0.64744 62 A36 -0.04046 0.00573 0.17095 0.70185 63 A37 -0.05128 0.00452 -0.02844 0.74735 64 A38 -0.01537 -0.01981 0.000001000.00000 65 A39 0.16216 -0.08614 0.000001000.00000 66 A40 0.00312 0.02122 0.000001000.00000 67 A41 -0.02420 -0.00840 0.000001000.00000 68 A42 0.00832 -0.00040 0.000001000.00000 69 A43 -0.01812 -0.01882 0.000001000.00000 70 A44 -0.06459 0.03203 0.000001000.00000 71 A45 0.16209 -0.16670 0.000001000.00000 72 A46 -0.00683 0.01411 0.000001000.00000 73 A47 0.03452 -0.00120 0.000001000.00000 74 A48 -0.03354 -0.00051 0.000001000.00000 75 A49 -0.00371 -0.00612 0.000001000.00000 76 A50 0.08355 0.00797 0.000001000.00000 77 A51 -0.07642 -0.00260 0.000001000.00000 78 A52 0.01709 -0.02181 0.000001000.00000 79 A53 -0.14574 0.14655 0.000001000.00000 80 D1 0.18672 -0.12373 0.000001000.00000 81 D2 -0.00767 -0.01730 0.000001000.00000 82 D3 0.02686 -0.05664 0.000001000.00000 83 D4 0.04742 -0.00228 0.000001000.00000 84 D5 0.14014 -0.11617 0.000001000.00000 85 D6 -0.05425 -0.00974 0.000001000.00000 86 D7 -0.01971 -0.04908 0.000001000.00000 87 D8 0.00085 0.00528 0.000001000.00000 88 D9 -0.01816 -0.02826 0.000001000.00000 89 D10 -0.04555 0.00270 0.000001000.00000 90 D11 0.02966 -0.03793 0.000001000.00000 91 D12 0.00227 -0.00697 0.000001000.00000 92 D13 -0.17925 0.12125 0.000001000.00000 93 D14 -0.16031 0.09043 0.000001000.00000 94 D15 -0.16452 0.08504 0.000001000.00000 95 D16 -0.00073 0.02045 0.000001000.00000 96 D17 0.01820 -0.01037 0.000001000.00000 97 D18 0.01399 -0.01576 0.000001000.00000 98 D19 -0.03181 0.08414 0.000001000.00000 99 D20 -0.01287 0.05332 0.000001000.00000 100 D21 -0.01708 0.04793 0.000001000.00000 101 D22 -0.01172 0.09076 0.000001000.00000 102 D23 0.00721 0.05995 0.000001000.00000 103 D24 0.00300 0.05455 0.000001000.00000 104 D25 -0.06657 0.01815 0.000001000.00000 105 D26 -0.01542 0.00236 0.000001000.00000 106 D27 -0.03337 -0.01239 0.000001000.00000 107 D28 -0.06043 0.01713 0.000001000.00000 108 D29 -0.00928 0.00134 0.000001000.00000 109 D30 -0.02724 -0.01341 0.000001000.00000 110 D31 -0.03935 0.02222 0.000001000.00000 111 D32 0.01180 0.00643 0.000001000.00000 112 D33 -0.00615 -0.00832 0.000001000.00000 113 D34 0.01800 0.00611 0.000001000.00000 114 D35 -0.03455 -0.01359 0.000001000.00000 115 D36 0.00014 0.00857 0.000001000.00000 116 D37 0.01652 0.03038 0.000001000.00000 117 D38 0.01757 -0.00994 0.000001000.00000 118 D39 0.01492 -0.01097 0.000001000.00000 119 D40 0.00726 0.05841 0.000001000.00000 120 D41 0.00831 0.01809 0.000001000.00000 121 D42 0.00566 0.01706 0.000001000.00000 122 D43 0.01260 0.06333 0.000001000.00000 123 D44 0.01365 0.02301 0.000001000.00000 124 D45 0.01100 0.02198 0.000001000.00000 125 D46 0.14809 -0.18142 0.000001000.00000 126 D47 0.02782 -0.00648 0.000001000.00000 127 D48 0.01964 -0.04252 0.000001000.00000 128 D49 0.13486 -0.14417 0.000001000.00000 129 D50 0.01460 0.03077 0.000001000.00000 130 D51 0.00642 -0.00528 0.000001000.00000 131 D52 0.14317 -0.13403 0.000001000.00000 132 D53 0.02290 0.04091 0.000001000.00000 133 D54 0.01472 0.00487 0.000001000.00000 134 D55 -0.15498 0.18446 0.000001000.00000 135 D56 -0.12812 0.15511 0.000001000.00000 136 D57 -0.02802 0.00432 0.000001000.00000 137 D58 -0.00116 -0.02503 0.000001000.00000 138 D59 -0.01012 0.01002 0.000001000.00000 139 D60 0.01674 -0.01933 0.000001000.00000 140 D61 0.00669 0.05469 0.000001000.00000 141 D62 0.08104 0.02807 0.000001000.00000 142 D63 0.03114 0.10371 0.000001000.00000 143 D64 0.01574 0.00211 0.000001000.00000 144 D65 0.09008 -0.02451 0.000001000.00000 145 D66 0.04019 0.05113 0.000001000.00000 146 D67 -0.00112 0.00741 0.000001000.00000 147 D68 0.07322 -0.01921 0.000001000.00000 148 D69 0.02333 0.05642 0.000001000.00000 149 D70 0.07190 -0.02410 0.000001000.00000 150 D71 0.01522 -0.02934 0.000001000.00000 151 D72 -0.09719 0.08132 0.000001000.00000 152 D73 0.10252 -0.00910 0.000001000.00000 153 D74 0.04583 -0.01434 0.000001000.00000 154 D75 -0.06657 0.09632 0.000001000.00000 155 D76 -0.00619 0.03729 0.000001000.00000 156 D77 -0.04808 0.02437 0.000001000.00000 157 D78 0.00402 -0.01839 0.000001000.00000 158 D79 -0.09263 0.01841 0.000001000.00000 159 D80 -0.18740 0.21558 0.000001000.00000 160 D81 0.07920 -0.02616 0.000001000.00000 161 D82 -0.01744 0.01064 0.000001000.00000 162 D83 -0.11221 0.20781 0.000001000.00000 163 D84 0.19850 -0.14027 0.000001000.00000 164 D85 0.10186 -0.10347 0.000001000.00000 165 D86 0.00709 0.09370 0.000001000.00000 166 D87 0.03942 -0.03805 0.000001000.00000 167 D88 -0.09736 0.09682 0.000001000.00000 168 D89 -0.06398 0.02206 0.000001000.00000 169 D90 -0.08735 0.02914 0.000001000.00000 170 D91 0.01423 0.01186 0.000001000.00000 171 D92 -0.00913 0.01894 0.000001000.00000 172 D93 0.09896 -0.17136 0.000001000.00000 173 D94 0.07560 -0.16428 0.000001000.00000 174 D95 -0.00490 -0.02972 0.000001000.00000 175 D96 0.02958 -0.03513 0.000001000.00000 RFO step: Lambda0=8.652042820D-03 Lambda=-1.57031515D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.04048210 RMS(Int)= 0.00093130 Iteration 2 RMS(Cart)= 0.00089158 RMS(Int)= 0.00043607 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00043607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71578 0.02440 0.00000 0.00437 0.00443 2.72020 R2 2.60269 0.00180 0.00000 -0.01214 -0.01196 2.59073 R3 2.05567 0.00987 0.00000 0.00978 0.00978 2.06545 R4 2.77216 0.05802 0.00000 0.03219 0.03229 2.80444 R5 2.06544 0.01527 0.00000 0.01172 0.01172 2.07717 R6 3.44550 0.08912 0.00000 0.05991 0.05934 3.50485 R7 2.70286 0.08787 0.00000 0.17617 0.17657 2.87942 R8 2.76040 0.04167 0.00000 0.03687 0.03724 2.79764 R9 2.08268 0.02072 0.00000 0.01888 0.01888 2.10156 R10 2.08225 0.02011 0.00000 0.02167 0.02167 2.10392 R11 2.73379 0.04925 0.00000 0.03165 0.03188 2.76566 R12 2.08628 0.02080 0.00000 0.01895 0.01895 2.10523 R13 2.08332 0.02074 0.00000 0.02180 0.02180 2.10511 R14 2.67090 0.00971 0.00000 0.00156 0.00169 2.67259 R15 2.05449 0.01298 0.00000 0.01147 0.01147 2.06596 R16 4.01057 0.10932 0.00000 0.02402 0.02370 4.03427 R17 2.05638 0.00943 0.00000 0.01071 0.01071 2.06709 R18 2.71906 0.03958 0.00000 0.03538 0.03544 2.75449 R19 2.65537 0.00647 0.00000 0.00468 0.00438 2.65975 R20 2.41544 -0.10164 0.00000 -0.07938 -0.07938 2.33607 R21 2.72952 -0.00065 0.00000 -0.00523 -0.00543 2.72409 R22 2.05169 0.01247 0.00000 0.00713 0.00746 2.05915 R23 2.71452 0.03787 0.00000 0.03537 0.03551 2.75003 R24 2.02577 0.00938 0.00000 0.01779 0.01779 2.04356 R25 2.65909 0.00418 0.00000 0.00162 0.00137 2.66046 R26 2.42155 -0.10521 0.00000 -0.08624 -0.08624 2.33531 A1 2.07875 0.00025 0.00000 -0.00070 -0.00128 2.07747 A2 2.09090 0.00006 0.00000 -0.00584 -0.00563 2.08527 A3 2.11058 -0.00076 0.00000 0.00519 0.00541 2.11599 A4 2.12293 0.00272 0.00000 -0.00359 -0.00581 2.11712 A5 2.11341 0.00271 0.00000 0.00233 0.00174 2.11515 A6 1.55019 0.00465 0.00000 0.02923 0.02927 1.57946 A7 1.24887 0.01403 0.00000 0.03900 0.03924 1.28811 A8 2.02273 -0.01181 0.00000 -0.01603 -0.01641 2.00632 A9 1.52309 0.02744 0.00000 0.04091 0.04143 1.56452 A10 2.16031 0.01247 0.00000 0.03166 0.03152 2.19183 A11 1.84831 -0.00429 0.00000 0.00255 0.00242 1.85073 A12 1.52524 0.00223 0.00000 0.00310 0.00332 1.52856 A13 2.04166 -0.01196 0.00000 -0.01156 -0.01196 2.02970 A14 1.88625 0.00260 0.00000 0.00848 0.00865 1.89490 A15 1.89833 0.00817 0.00000 -0.00192 -0.00189 1.89644 A16 1.91593 0.00880 0.00000 0.01169 0.01165 1.92758 A17 1.86232 -0.00102 0.00000 -0.00133 -0.00109 1.86123 A18 1.85022 -0.00638 0.00000 -0.00539 -0.00544 1.84478 A19 2.04439 -0.01500 0.00000 -0.01767 -0.01796 2.02643 A20 1.91391 0.01087 0.00000 0.01417 0.01408 1.92799 A21 1.87428 0.00039 0.00000 -0.00270 -0.00243 1.87185 A22 1.87679 0.00168 0.00000 0.00799 0.00814 1.88494 A23 1.89678 0.00906 0.00000 0.00431 0.00430 1.90107 A24 1.84827 -0.00648 0.00000 -0.00536 -0.00541 1.84286 A25 2.14514 0.01198 0.00000 0.00111 -0.00133 2.14381 A26 2.03316 -0.01313 0.00000 -0.00921 -0.00936 2.02380 A27 1.41512 0.02938 0.00000 0.05064 0.05114 1.46625 A28 2.09792 -0.00162 0.00000 -0.00059 -0.00075 2.09717 A29 1.48070 0.00152 0.00000 0.03119 0.03129 1.51199 A30 1.94176 -0.00642 0.00000 -0.01649 -0.01674 1.92502 A31 2.09682 0.00222 0.00000 0.00226 0.00175 2.09856 A32 2.10000 -0.00119 0.00000 0.00361 0.00376 2.10376 A33 2.08534 -0.00123 0.00000 -0.00677 -0.00660 2.07873 A34 1.90413 0.00284 0.00000 -0.00081 -0.00074 1.90339 A35 2.28637 0.01199 0.00000 0.02780 0.02767 2.31404 A36 2.06738 -0.01274 0.00000 -0.02162 -0.02191 2.04547 A37 2.03975 0.00411 0.00000 -0.01462 -0.01470 2.02505 A38 1.94926 -0.00195 0.00000 -0.00334 -0.00352 1.94574 A39 0.90117 0.00812 0.00000 0.06254 0.06265 0.96382 A40 1.87025 -0.00408 0.00000 -0.00267 -0.00261 1.86765 A41 2.17884 0.00290 0.00000 -0.00575 -0.00596 2.17288 A42 2.22776 0.00010 0.00000 0.00269 0.00152 2.22928 A43 1.88061 -0.00993 0.00000 -0.00378 -0.00406 1.87655 A44 2.10683 0.00312 0.00000 -0.02434 -0.02435 2.08248 A45 0.88614 0.02308 0.00000 0.09325 0.09340 0.97954 A46 1.85447 -0.00092 0.00000 0.00160 0.00135 1.85583 A47 2.26182 0.00398 0.00000 0.00941 0.00663 2.26846 A48 2.16467 -0.00420 0.00000 -0.01638 -0.01660 2.14808 A49 1.91517 0.00216 0.00000 -0.00276 -0.00252 1.91264 A50 2.25499 0.01767 0.00000 0.04024 0.04007 2.29506 A51 2.10573 -0.01910 0.00000 -0.03504 -0.03535 2.07038 A52 1.88025 0.00001 0.00000 0.00463 0.00450 1.88475 A53 1.60296 0.00669 0.00000 -0.05351 -0.05301 1.54995 D1 0.23575 0.03068 0.00000 0.08560 0.08574 0.32148 D2 3.13349 -0.00262 0.00000 -0.00258 -0.00277 3.13072 D3 -1.26628 -0.00431 0.00000 0.01917 0.01904 -1.24724 D4 -1.83899 0.00884 0.00000 0.02799 0.02809 -1.81090 D5 -2.98760 0.02448 0.00000 0.06734 0.06747 -2.92013 D6 -0.08985 -0.00882 0.00000 -0.02084 -0.02104 -0.11089 D7 1.79357 -0.01050 0.00000 0.00090 0.00077 1.79434 D8 1.22085 0.00265 0.00000 0.00972 0.00982 1.23068 D9 -0.02787 -0.00222 0.00000 0.00221 0.00212 -0.02575 D10 3.06456 -0.00703 0.00000 -0.01930 -0.01953 3.04504 D11 -3.08677 0.00400 0.00000 0.02123 0.02126 -3.06551 D12 0.00567 -0.00081 0.00000 -0.00028 -0.00039 0.00528 D13 -0.23126 -0.02847 0.00000 -0.08395 -0.08349 -0.31475 D14 1.94053 -0.02333 0.00000 -0.06969 -0.06950 1.87103 D15 -2.34140 -0.02526 0.00000 -0.07256 -0.07234 -2.41374 D16 -3.14095 0.00140 0.00000 -0.00242 -0.00246 3.13977 D17 -0.96916 0.00654 0.00000 0.01184 0.01153 -0.95763 D18 1.03210 0.00461 0.00000 0.00897 0.00869 1.04079 D19 1.28587 -0.00621 0.00000 -0.02390 -0.02350 1.26237 D20 -2.82552 -0.00108 0.00000 -0.00964 -0.00950 -2.83503 D21 -0.82427 -0.00300 0.00000 -0.01252 -0.01234 -0.83661 D22 1.30449 -0.00049 0.00000 -0.01520 -0.01480 1.28969 D23 -2.80690 0.00465 0.00000 -0.00093 -0.00081 -2.80771 D24 -0.80565 0.00272 0.00000 -0.00381 -0.00365 -0.80929 D25 -3.04218 -0.01008 0.00000 -0.03387 -0.03349 -3.07567 D26 1.07902 -0.00607 0.00000 -0.01525 -0.01512 1.06390 D27 -1.04268 -0.00737 0.00000 -0.01974 -0.01964 -1.06233 D28 1.11608 -0.01101 0.00000 -0.02606 -0.02566 1.09042 D29 -1.04590 -0.00700 0.00000 -0.00744 -0.00730 -1.05320 D30 3.11558 -0.00830 0.00000 -0.01193 -0.01182 3.10376 D31 -0.91142 -0.00638 0.00000 -0.02158 -0.02142 -0.93283 D32 -3.07340 -0.00237 0.00000 -0.00296 -0.00305 -3.07645 D33 1.08808 -0.00367 0.00000 -0.00745 -0.00757 1.08051 D34 1.99748 0.00063 0.00000 0.00196 0.00189 1.99937 D35 -0.03126 -0.01028 0.00000 -0.01506 -0.01526 -0.04652 D36 -2.12039 -0.00131 0.00000 -0.00779 -0.00784 -2.12823 D37 0.02824 0.00203 0.00000 0.00116 0.00123 0.02947 D38 2.17249 0.00210 0.00000 0.01053 0.01033 2.18283 D39 -2.11010 0.00020 0.00000 0.00997 0.00981 -2.10029 D40 -2.12847 0.00021 0.00000 -0.01142 -0.01117 -2.13963 D41 0.01578 0.00029 0.00000 -0.00205 -0.00206 0.01372 D42 2.01638 -0.00161 0.00000 -0.00260 -0.00259 2.01379 D43 2.15722 0.00389 0.00000 -0.01017 -0.00997 2.14725 D44 -1.98172 0.00396 0.00000 -0.00080 -0.00086 -1.98258 D45 0.01887 0.00206 0.00000 -0.00135 -0.00139 0.01749 D46 0.17590 0.02565 0.00000 0.08478 0.08431 0.26021 D47 -3.09226 0.00032 0.00000 0.00614 0.00582 -3.08644 D48 -1.18328 0.00693 0.00000 0.01159 0.01116 -1.17211 D49 -1.98729 0.02060 0.00000 0.07202 0.07189 -1.91540 D50 1.02773 -0.00473 0.00000 -0.00662 -0.00660 1.02113 D51 2.93672 0.00188 0.00000 -0.00118 -0.00126 2.93546 D52 2.30261 0.02279 0.00000 0.07203 0.07184 2.37445 D53 -0.96556 -0.00254 0.00000 -0.00661 -0.00665 -0.97220 D54 0.94343 0.00407 0.00000 -0.00117 -0.00130 0.94212 D55 -0.18128 -0.02794 0.00000 -0.09067 -0.09097 -0.27225 D56 3.00906 -0.02317 0.00000 -0.06963 -0.06992 2.93913 D57 3.09141 -0.00096 0.00000 -0.00862 -0.00870 3.08271 D58 -0.00144 0.00381 0.00000 0.01242 0.01235 0.01091 D59 1.14314 0.00584 0.00000 -0.00774 -0.00770 1.13543 D60 -1.94971 0.01061 0.00000 0.01330 0.01334 -1.93637 D61 1.16514 0.00262 0.00000 -0.00819 -0.00823 1.15691 D62 -0.96661 0.01051 0.00000 0.01130 0.01121 -0.95540 D63 -2.90058 0.01062 0.00000 -0.01299 -0.01203 -2.91261 D64 -1.00773 -0.00301 0.00000 0.00955 0.00876 -0.99897 D65 -3.13947 0.00489 0.00000 0.02903 0.02820 -3.11128 D66 1.20974 0.00499 0.00000 0.00474 0.00496 1.21470 D67 -3.11002 -0.00107 0.00000 -0.00019 -0.00052 -3.11055 D68 1.04142 0.00683 0.00000 0.01930 0.01891 1.06033 D69 -0.89256 0.00693 0.00000 -0.00499 -0.00432 -0.89688 D70 -2.17668 0.00097 0.00000 0.01671 0.01669 -2.15999 D71 0.02508 -0.00205 0.00000 -0.00108 -0.00099 0.02409 D72 3.05368 -0.01169 0.00000 -0.05181 -0.05167 3.00202 D73 0.71534 0.00893 0.00000 0.03858 0.03866 0.75401 D74 2.91710 0.00590 0.00000 0.02079 0.02098 2.93809 D75 -0.33747 -0.00373 0.00000 -0.02994 -0.02969 -0.36717 D76 -0.00969 0.00326 0.00000 0.00216 0.00210 -0.00759 D77 -2.93765 -0.00727 0.00000 -0.02424 -0.02365 -2.96131 D78 -0.05631 0.00449 0.00000 0.00802 0.00813 -0.04819 D79 2.22459 0.00119 0.00000 -0.02358 -0.02360 2.20099 D80 -0.98742 -0.01714 0.00000 -0.10963 -0.11012 -1.09755 D81 -2.31097 0.00369 0.00000 0.03143 0.03150 -2.27947 D82 -0.03007 0.00039 0.00000 -0.00017 -0.00023 -0.03030 D83 3.04111 -0.01793 0.00000 -0.08623 -0.08675 2.95435 D84 0.94776 0.01345 0.00000 0.08475 0.08497 1.03273 D85 -3.05453 0.01016 0.00000 0.05315 0.05325 -3.00128 D86 0.01664 -0.00817 0.00000 -0.03290 -0.03328 -0.01663 D87 1.72269 0.00848 0.00000 0.01994 0.01993 1.74263 D88 -1.55537 -0.00336 0.00000 -0.04185 -0.04189 -1.59726 D89 2.16923 -0.01033 0.00000 -0.01990 -0.01995 2.14928 D90 -0.84115 -0.01522 0.00000 -0.03834 -0.03840 -0.87955 D91 0.02494 0.00186 0.00000 0.00165 0.00167 0.02661 D92 -2.98544 -0.00304 0.00000 -0.01679 -0.01678 -3.00222 D93 -3.05118 0.01849 0.00000 0.08040 0.07964 -2.97155 D94 0.22162 0.01359 0.00000 0.06196 0.06119 0.28281 D95 -0.00972 -0.00302 0.00000 -0.00219 -0.00216 -0.01189 D96 3.01374 0.00444 0.00000 0.02076 0.01981 3.03355 Item Value Threshold Converged? Maximum Force 0.109324 0.000450 NO RMS Force 0.021190 0.000300 NO Maximum Displacement 0.207284 0.001800 NO RMS Displacement 0.040507 0.001200 NO Predicted change in Energy=-7.626924D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717636 1.108810 0.182161 2 6 0 -0.294576 1.111857 -0.034544 3 6 0 0.509065 2.347417 0.138520 4 6 0 -0.240875 3.623843 0.131592 5 6 0 -1.693859 3.516352 -0.006949 6 6 0 -2.393883 2.301364 0.177300 7 1 0 -0.025428 4.207217 1.055896 8 1 0 0.157822 4.236656 -0.708912 9 1 0 1.106931 2.253249 1.071498 10 1 0 1.250681 2.408858 -0.689589 11 1 0 0.284242 0.177438 -0.027797 12 1 0 -2.248919 0.156229 0.252517 13 1 0 -3.485183 2.321738 0.249194 14 1 0 -2.240133 4.461520 -0.065725 15 6 0 0.651201 1.607653 -2.641586 16 6 0 -0.551148 1.542821 -1.820125 17 6 0 -1.230121 2.806033 -1.966019 18 6 0 -0.398224 3.619151 -2.840404 19 8 0 0.727155 2.876635 -3.245673 20 8 0 1.649493 0.882992 -2.721927 21 8 0 -0.470602 4.809275 -3.165296 22 1 0 -0.922227 0.637965 -1.339618 23 1 0 -2.221344 3.102398 -1.651242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439469 0.000000 3 C 2.548382 1.484048 0.000000 4 C 2.916979 2.518047 1.480447 0.000000 5 C 2.415074 2.782149 2.498088 1.463527 0.000000 6 C 1.370955 2.422167 2.903573 2.527149 1.414276 7 H 3.636908 3.292834 2.141522 1.114037 2.095375 8 H 3.754301 3.228592 2.100176 1.113978 2.107205 9 H 3.174718 2.119039 1.112097 2.139751 3.256210 10 H 3.355739 2.121113 1.113344 2.091714 3.219140 11 H 2.217894 1.099188 2.187925 3.489823 3.880936 12 H 1.092988 2.194330 3.524312 4.008891 3.415529 13 H 2.144740 3.424075 3.995863 3.497833 2.168306 14 H 3.402221 3.873810 3.474081 2.176619 1.093258 15 C 3.719379 2.817264 2.880355 3.542787 4.010455 16 C 2.357586 1.854686 2.368062 2.869864 2.913455 17 C 2.780812 2.734240 2.768425 2.459144 2.134844 18 C 4.144703 3.764321 3.363698 2.976162 3.117323 19 O 4.566427 3.803909 3.432259 3.591842 4.093884 20 O 4.452222 3.324727 3.409879 4.385012 5.048137 21 O 5.143345 4.848040 4.235055 3.511053 3.625350 22 H 1.780501 1.523725 2.675017 3.397671 3.264435 23 H 2.754901 3.207554 3.350877 2.715264 1.775753 6 7 8 9 10 6 C 0.000000 7 H 3.164457 0.000000 8 H 3.322940 1.774540 0.000000 9 H 3.613531 2.258422 2.829235 0.000000 10 H 3.747787 2.812342 2.129686 1.773783 0.000000 11 H 3.424249 4.184424 4.117907 2.488826 2.520161 12 H 2.151343 4.690397 4.833904 4.041033 4.267213 13 H 1.093855 4.021902 4.225679 4.665660 4.828800 14 H 2.179214 2.495521 2.492878 4.168042 4.097367 15 C 4.207124 4.570222 3.300047 3.796245 2.193536 16 C 2.821483 3.955614 2.999030 3.408140 2.296676 17 C 2.490552 3.542113 2.356562 3.872194 2.818049 18 C 3.850423 3.958023 2.287740 4.408418 2.968114 19 O 4.667822 4.565121 2.934103 4.378448 2.650747 20 O 5.173605 5.303563 4.186213 4.069650 2.572492 21 O 4.600172 4.287087 2.599352 5.193486 3.854081 22 H 2.689556 4.391161 3.809839 3.541201 2.877522 23 H 2.003744 3.656674 2.799100 4.383124 3.668887 11 12 13 14 15 11 H 0.000000 12 H 2.548712 0.000000 13 H 4.345494 2.493550 0.000000 14 H 4.972652 4.317045 2.495593 0.000000 15 C 3.002011 4.346626 5.096685 4.810346 0.000000 16 C 2.403038 3.016772 3.673874 3.801235 1.457616 17 C 3.599932 3.602959 3.197970 2.715120 2.330638 18 C 4.496878 4.998306 4.556118 3.435267 2.277486 19 O 4.223336 5.338067 5.501436 4.629118 1.407481 20 O 3.101621 4.957128 6.104297 5.915273 1.236194 21 O 5.645140 6.041084 5.189824 3.586017 3.432651 22 H 1.840796 2.127693 3.453717 4.240195 2.260772 23 H 4.179585 3.507844 2.412131 2.088403 3.386230 16 17 18 19 20 16 C 0.000000 17 C 1.441524 0.000000 18 C 2.318512 1.455253 0.000000 19 O 2.333517 2.339536 1.407854 0.000000 20 O 2.468084 3.544243 3.419612 2.258235 0.000000 21 O 3.533509 2.455221 1.235794 2.275122 4.484091 22 H 1.089657 2.277652 3.378522 3.371224 2.929942 23 H 2.291365 1.081406 2.237165 3.359587 4.588628 21 22 23 21 O 0.000000 22 H 4.575685 0.000000 23 H 2.875915 2.803256 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 -2.168116 -0.859192 -0.751188 2 6 0 -1.241321 -1.437440 0.186229 3 6 0 -0.799548 -0.693815 1.392155 4 6 0 -1.012991 0.771053 1.374078 5 6 0 -1.670585 1.311392 0.183484 6 6 0 -2.356125 0.498809 -0.749211 7 1 0 -1.599292 1.090288 2.265941 8 1 0 -0.014191 1.251793 1.484684 9 1 0 -1.284943 -1.146071 2.284688 10 1 0 0.293458 -0.855077 1.529518 11 1 0 -1.070890 -2.522734 0.222350 12 1 0 -2.634055 -1.494811 -1.508493 13 1 0 -2.984422 0.974001 -1.508127 14 1 0 -1.778758 2.398723 0.148534 15 6 0 1.514424 -1.081487 -0.278679 16 6 0 0.185678 -0.725882 -0.760987 17 6 0 0.124506 0.713659 -0.805417 18 6 0 1.405422 1.193195 -0.308365 19 8 0 2.234349 0.096503 -0.004723 20 8 0 2.005857 -2.147225 0.109744 21 8 0 1.802143 2.330049 -0.030220 22 1 0 -0.535238 -1.436652 -1.164023 23 1 0 -0.618522 1.364165 -1.246088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2682693 0.8908667 0.6596086 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 474.9229150355 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.001793 0.004114 0.009445 Ang= -1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.851661926494E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005312470 0.000412713 0.051105336 2 6 -0.004538355 0.025061641 0.020820784 3 6 0.024373023 -0.012255588 0.033091357 4 6 0.003036381 0.026113795 0.023652149 5 6 -0.005799988 -0.015455351 0.005667542 6 6 -0.001007613 0.009106896 0.031737289 7 1 0.003330058 0.004374572 0.009994661 8 1 0.005036697 0.014559895 -0.002090121 9 1 0.004627349 -0.000176834 0.010349069 10 1 0.016817105 -0.000666777 0.000086994 11 1 0.003613360 -0.006869233 0.008402677 12 1 -0.002383213 -0.004831271 0.002514432 13 1 -0.005399270 0.000263150 0.000790896 14 1 -0.004594867 0.005716308 -0.000143982 15 6 0.044120590 -0.009540784 0.002311160 16 6 -0.029663270 0.008976069 -0.029623653 17 6 -0.004467839 -0.030699421 -0.016350188 18 6 0.004892025 0.038978301 -0.006139828 19 8 0.003114224 0.001663591 -0.011727930 20 8 -0.024436460 0.015999230 -0.008670409 21 8 0.007318382 -0.027836405 -0.001315467 22 1 -0.023554802 -0.039011070 -0.081237952 23 1 -0.019745988 -0.003883424 -0.043224818 ------------------------------------------------------------------- Cartesian Forces: Max 0.081237952 RMS 0.020427097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072819673 RMS 0.012475100 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 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05804 0.00350 0.00718 0.00752 0.01088 Eigenvalues --- 0.01208 0.01484 0.01849 0.01983 0.02146 Eigenvalues --- 0.02308 0.02429 0.02581 0.03490 0.03563 Eigenvalues --- 0.03876 0.03955 0.04058 0.04265 0.04474 Eigenvalues --- 0.04625 0.04802 0.05840 0.06570 0.07628 Eigenvalues --- 0.08794 0.09142 0.09326 0.10836 0.11162 Eigenvalues --- 0.11343 0.11759 0.12208 0.12320 0.14957 Eigenvalues --- 0.15584 0.16562 0.18171 0.19840 0.27793 Eigenvalues --- 0.31755 0.32469 0.35122 0.38020 0.38363 Eigenvalues --- 0.39046 0.39204 0.39969 0.40354 0.40821 Eigenvalues --- 0.41535 0.41711 0.42385 0.44420 0.45696 Eigenvalues --- 0.49239 0.51165 0.53862 0.59794 0.64076 Eigenvalues --- 0.64966 0.69795 0.786521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D80 D83 D55 1 0.53556 0.28781 0.21549 0.21004 0.18661 D46 D93 D94 A45 D56 1 -0.18098 -0.17162 -0.16644 -0.16600 0.15798 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04447 -0.08515 0.01444 -0.05804 2 R2 -0.03000 0.07046 0.01048 0.00350 3 R3 0.01629 0.00365 0.01543 0.00718 4 R4 0.08528 -0.01124 -0.00792 0.00752 5 R5 0.02177 -0.00125 -0.00980 0.01088 6 R6 0.08471 0.28781 -0.00980 0.01208 7 R7 0.41388 0.06601 0.01454 0.01484 8 R8 0.08120 0.01421 0.01247 0.01849 9 R9 0.03106 0.00718 0.00449 0.01983 10 R10 0.03217 0.00220 0.00079 0.02146 11 R11 0.06650 -0.01769 -0.02091 0.02308 12 R12 0.03240 0.00850 0.00037 0.02429 13 R13 0.03263 0.00281 0.01049 0.02581 14 R14 0.02720 -0.12515 -0.02235 0.03490 15 R15 0.01756 0.00109 0.02230 0.03563 16 R16 0.07366 0.53556 -0.00881 0.03876 17 R17 0.01694 0.00339 -0.01369 0.03955 18 R18 0.07216 0.01610 0.00336 0.04058 19 R19 0.00609 0.00063 0.01319 0.04265 20 R20 -0.18345 -0.00024 -0.00938 0.04474 21 R21 0.01011 -0.12676 -0.01077 0.04625 22 R22 0.00938 0.01040 -0.01074 0.04802 23 R23 0.07103 0.01760 0.02946 0.05840 24 R24 0.00940 -0.03707 0.02698 0.06570 25 R25 0.00692 0.00669 -0.01176 0.07628 26 R26 -0.20856 0.00622 -0.00494 0.08794 27 A1 -0.01175 0.02309 -0.04209 0.09142 28 A2 -0.00353 0.00875 0.01972 0.09326 29 A3 0.01198 -0.03131 0.03635 0.10836 30 A4 -0.00996 0.00496 0.00101 0.11162 31 A5 -0.00175 0.00890 -0.00197 0.11343 32 A6 0.07327 0.00071 0.05958 0.11759 33 A7 0.08735 0.02934 -0.01270 0.12208 34 A8 -0.04074 0.01321 0.03579 0.12320 35 A9 0.09384 -0.05626 0.01368 0.14957 36 A10 0.07661 -0.11052 0.01452 0.15584 37 A11 -0.00323 -0.03147 0.02505 0.16562 38 A12 0.00013 -0.00256 -0.02761 0.18171 39 A13 -0.03272 0.00156 -0.02337 0.19840 40 A14 0.01026 -0.01042 0.02902 0.27793 41 A15 0.01108 0.01393 -0.00312 0.31755 42 A16 0.02371 -0.01601 0.00476 0.32469 43 A17 0.00044 0.01797 0.00390 0.35122 44 A18 -0.01173 -0.00668 -0.00044 0.38020 45 A19 -0.03852 0.01105 0.00042 0.38363 46 A20 0.02485 -0.01826 0.00062 0.39046 47 A21 0.00614 0.02286 0.00177 0.39204 48 A22 0.00759 -0.02449 0.00466 0.39969 49 A23 0.01485 0.01276 0.00633 0.40354 50 A24 -0.01317 -0.00432 -0.00033 0.40821 51 A25 0.00759 0.02845 0.00540 0.41535 52 A26 -0.02951 -0.00486 -0.01189 0.41711 53 A27 0.09704 -0.11759 0.02434 0.42385 54 A28 -0.00390 0.00841 -0.00046 0.44420 55 A29 0.06503 -0.04509 0.00752 0.45696 56 A30 -0.03903 0.01634 0.00037 0.49239 57 A31 -0.00312 0.00522 0.00851 0.51165 58 A32 0.00718 -0.02545 -0.01241 0.53862 59 A33 -0.00556 0.02205 0.00060 0.59794 60 A34 -0.00773 -0.00726 -0.04794 0.64076 61 A35 0.05046 0.00617 -0.01757 0.64966 62 A36 -0.03470 0.00428 0.07216 0.69795 63 A37 -0.04565 0.00319 -0.03655 0.78652 64 A38 -0.01240 -0.01948 0.000001000.00000 65 A39 0.16764 -0.08118 0.000001000.00000 66 A40 0.00012 0.02019 0.000001000.00000 67 A41 -0.02324 -0.00751 0.000001000.00000 68 A42 0.00182 0.00483 0.000001000.00000 69 A43 -0.01312 -0.01866 0.000001000.00000 70 A44 -0.06072 0.02955 0.000001000.00000 71 A45 0.17968 -0.16600 0.000001000.00000 72 A46 -0.00581 0.01449 0.000001000.00000 73 A47 0.02099 0.01465 0.000001000.00000 74 A48 -0.03360 -0.00129 0.000001000.00000 75 A49 -0.00375 -0.00666 0.000001000.00000 76 A50 0.07316 0.01114 0.000001000.00000 77 A51 -0.06645 -0.00490 0.000001000.00000 78 A52 0.01678 -0.02050 0.000001000.00000 79 A53 -0.15112 0.13507 0.000001000.00000 80 D1 0.19017 -0.11941 0.000001000.00000 81 D2 -0.00709 -0.01901 0.000001000.00000 82 D3 0.03586 -0.05403 0.000001000.00000 83 D4 0.05406 -0.00590 0.000001000.00000 84 D5 0.15390 -0.11531 0.000001000.00000 85 D6 -0.04336 -0.01491 0.000001000.00000 86 D7 -0.00041 -0.04993 0.000001000.00000 87 D8 0.01779 -0.00179 0.000001000.00000 88 D9 -0.01224 -0.03221 0.000001000.00000 89 D10 -0.03725 -0.00122 0.000001000.00000 90 D11 0.02564 -0.03883 0.000001000.00000 91 D12 0.00063 -0.00785 0.000001000.00000 92 D13 -0.18090 0.11758 0.000001000.00000 93 D14 -0.16513 0.08838 0.000001000.00000 94 D15 -0.16778 0.08234 0.000001000.00000 95 D16 -0.00178 0.02371 0.000001000.00000 96 D17 0.01399 -0.00550 0.000001000.00000 97 D18 0.01134 -0.01153 0.000001000.00000 98 D19 -0.03807 0.08418 0.000001000.00000 99 D20 -0.02230 0.05498 0.000001000.00000 100 D21 -0.02494 0.04894 0.000001000.00000 101 D22 -0.01901 0.09190 0.000001000.00000 102 D23 -0.00324 0.06270 0.000001000.00000 103 D24 -0.00588 0.05666 0.000001000.00000 104 D25 -0.06593 0.01627 0.000001000.00000 105 D26 -0.01999 0.00255 0.000001000.00000 106 D27 -0.03471 -0.01188 0.000001000.00000 107 D28 -0.05641 0.01166 0.000001000.00000 108 D29 -0.01046 -0.00206 0.000001000.00000 109 D30 -0.02519 -0.01649 0.000001000.00000 110 D31 -0.04295 0.01979 0.000001000.00000 111 D32 0.00300 0.00607 0.000001000.00000 112 D33 -0.01173 -0.00836 0.000001000.00000 113 D34 0.01458 0.00417 0.000001000.00000 114 D35 -0.03356 -0.01658 0.000001000.00000 115 D36 -0.00856 0.00753 0.000001000.00000 116 D37 0.01144 0.03249 0.000001000.00000 117 D38 0.01275 -0.00736 0.000001000.00000 118 D39 0.01329 -0.00920 0.000001000.00000 119 D40 0.00301 0.05913 0.000001000.00000 120 D41 0.00432 0.01928 0.000001000.00000 121 D42 0.00486 0.01744 0.000001000.00000 122 D43 0.00479 0.06516 0.000001000.00000 123 D44 0.00610 0.02531 0.000001000.00000 124 D45 0.00664 0.02347 0.000001000.00000 125 D46 0.16182 -0.18098 0.000001000.00000 126 D47 0.01904 -0.00422 0.000001000.00000 127 D48 0.02023 -0.04270 0.000001000.00000 128 D49 0.15072 -0.14465 0.000001000.00000 129 D50 0.00794 0.03211 0.000001000.00000 130 D51 0.00913 -0.00637 0.000001000.00000 131 D52 0.15464 -0.13331 0.000001000.00000 132 D53 0.01185 0.04345 0.000001000.00000 133 D54 0.01305 0.00497 0.000001000.00000 134 D55 -0.17240 0.18661 0.000001000.00000 135 D56 -0.14826 0.15798 0.000001000.00000 136 D57 -0.02104 0.00405 0.000001000.00000 137 D58 0.00311 -0.02459 0.000001000.00000 138 D59 -0.01390 0.01068 0.000001000.00000 139 D60 0.01024 -0.01796 0.000001000.00000 140 D61 -0.00177 0.05603 0.000001000.00000 141 D62 0.06002 0.03142 0.000001000.00000 142 D63 0.01202 0.10300 0.000001000.00000 143 D64 0.01485 0.00323 0.000001000.00000 144 D65 0.07664 -0.02138 0.000001000.00000 145 D66 0.02863 0.05020 0.000001000.00000 146 D67 -0.00072 0.00952 0.000001000.00000 147 D68 0.06107 -0.01509 0.000001000.00000 148 D69 0.01306 0.05649 0.000001000.00000 149 D70 0.05879 -0.02219 0.000001000.00000 150 D71 0.00971 -0.02928 0.000001000.00000 151 D72 -0.11868 0.07769 0.000001000.00000 152 D73 0.09673 -0.00443 0.000001000.00000 153 D74 0.04764 -0.01152 0.000001000.00000 154 D75 -0.08075 0.09545 0.000001000.00000 155 D76 -0.00357 0.03796 0.000001000.00000 156 D77 -0.04692 0.02272 0.000001000.00000 157 D78 0.00818 -0.01839 0.000001000.00000 158 D79 -0.07812 0.01530 0.000001000.00000 159 D80 -0.21446 0.21549 0.000001000.00000 160 D81 0.07507 -0.02383 0.000001000.00000 161 D82 -0.01124 0.00986 0.000001000.00000 162 D83 -0.14757 0.21004 0.000001000.00000 163 D84 0.21200 -0.13389 0.000001000.00000 164 D85 0.12570 -0.10020 0.000001000.00000 165 D86 -0.01064 0.09998 0.000001000.00000 166 D87 0.04882 -0.03814 0.000001000.00000 167 D88 -0.10767 0.09250 0.000001000.00000 168 D89 -0.05477 0.02055 0.000001000.00000 169 D90 -0.08171 0.02573 0.000001000.00000 170 D91 0.00955 0.01297 0.000001000.00000 171 D92 -0.01738 0.01815 0.000001000.00000 172 D93 0.12829 -0.17162 0.000001000.00000 173 D94 0.10135 -0.16644 0.000001000.00000 174 D95 -0.00354 -0.03090 0.000001000.00000 175 D96 0.02915 -0.03410 0.000001000.00000 RFO step: Lambda0=3.395757397D-03 Lambda=-1.01118513D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.03718269 RMS(Int)= 0.00105527 Iteration 2 RMS(Cart)= 0.00097324 RMS(Int)= 0.00034215 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00034215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72020 0.00737 0.00000 -0.01517 -0.01519 2.70501 R2 2.59073 0.00432 0.00000 0.00173 0.00172 2.59245 R3 2.06545 0.00553 0.00000 0.00709 0.00709 2.07254 R4 2.80444 0.03130 0.00000 0.01759 0.01767 2.82211 R5 2.07717 0.00779 0.00000 0.00620 0.00620 2.08337 R6 3.50485 0.05980 0.00000 0.07467 0.07433 3.57917 R7 2.87942 0.06732 0.00000 0.21235 0.21265 3.09207 R8 2.79764 0.02416 0.00000 0.02811 0.02819 2.82582 R9 2.10156 0.01118 0.00000 0.01256 0.01256 2.11411 R10 2.10392 0.01110 0.00000 0.01518 0.01518 2.11909 R11 2.76566 0.02659 0.00000 0.01691 0.01689 2.78255 R12 2.10523 0.01123 0.00000 0.01292 0.01292 2.11814 R13 2.10511 0.01139 0.00000 0.01521 0.01521 2.12032 R14 2.67259 0.00136 0.00000 -0.01385 -0.01385 2.65874 R15 2.06596 0.00725 0.00000 0.00731 0.00731 2.07326 R16 4.03427 0.07282 0.00000 0.07296 0.07287 4.10714 R17 2.06709 0.00544 0.00000 0.00784 0.00784 2.07493 R18 2.75449 0.02373 0.00000 0.02472 0.02481 2.77931 R19 2.65975 0.00470 0.00000 0.00275 0.00243 2.66219 R20 2.33607 -0.02855 0.00000 -0.00161 -0.00161 2.33445 R21 2.72409 -0.00368 0.00000 -0.01743 -0.01710 2.70698 R22 2.05915 0.00619 0.00000 0.00111 0.00137 2.06052 R23 2.75003 0.02244 0.00000 0.02022 0.02034 2.77037 R24 2.04356 0.00445 0.00000 0.00725 0.00725 2.05081 R25 2.66046 0.00437 0.00000 0.00377 0.00348 2.66393 R26 2.33531 -0.02689 0.00000 0.00813 0.00813 2.34345 A1 2.07747 0.00005 0.00000 -0.00026 -0.00067 2.07680 A2 2.08527 -0.00006 0.00000 -0.00234 -0.00224 2.08303 A3 2.11599 -0.00043 0.00000 0.00068 0.00079 2.11678 A4 2.11712 -0.00002 0.00000 -0.00763 -0.00946 2.10766 A5 2.11515 0.00093 0.00000 -0.00117 -0.00179 2.11336 A6 1.57946 0.00580 0.00000 0.03240 0.03260 1.61206 A7 1.28811 0.01208 0.00000 0.04661 0.04689 1.33500 A8 2.00632 -0.00726 0.00000 -0.01318 -0.01354 1.99278 A9 1.56452 0.01755 0.00000 0.03800 0.03849 1.60301 A10 2.19183 0.00721 0.00000 0.02161 0.02143 2.21326 A11 1.85073 -0.00309 0.00000 -0.00237 -0.00250 1.84823 A12 1.52856 0.00119 0.00000 -0.00058 -0.00028 1.52828 A13 2.02970 -0.00677 0.00000 -0.01040 -0.01062 2.01908 A14 1.89490 0.00173 0.00000 0.00712 0.00725 1.90215 A15 1.89644 0.00403 0.00000 -0.00275 -0.00273 1.89372 A16 1.92758 0.00500 0.00000 0.00841 0.00839 1.93597 A17 1.86123 -0.00010 0.00000 0.00275 0.00288 1.86411 A18 1.84478 -0.00377 0.00000 -0.00522 -0.00526 1.83952 A19 2.02643 -0.00920 0.00000 -0.01379 -0.01413 2.01230 A20 1.92799 0.00630 0.00000 0.00865 0.00864 1.93663 A21 1.87185 0.00085 0.00000 0.00267 0.00289 1.87475 A22 1.88494 0.00113 0.00000 0.00552 0.00565 1.89059 A23 1.90107 0.00512 0.00000 0.00194 0.00204 1.90312 A24 1.84286 -0.00381 0.00000 -0.00446 -0.00453 1.83833 A25 2.14381 0.00534 0.00000 -0.00242 -0.00384 2.13998 A26 2.02380 -0.00741 0.00000 -0.00609 -0.00600 2.01780 A27 1.46625 0.01842 0.00000 0.03804 0.03842 1.50467 A28 2.09717 -0.00113 0.00000 -0.00123 -0.00123 2.09593 A29 1.51199 0.00321 0.00000 0.02664 0.02675 1.53874 A30 1.92502 -0.00501 0.00000 -0.01982 -0.01998 1.90504 A31 2.09856 0.00048 0.00000 -0.00160 -0.00198 2.09658 A32 2.10376 -0.00049 0.00000 0.00087 0.00096 2.10472 A33 2.07873 -0.00022 0.00000 -0.00046 -0.00034 2.07839 A34 1.90339 0.00010 0.00000 -0.00200 -0.00187 1.90152 A35 2.31404 0.00766 0.00000 0.01545 0.01517 2.32922 A36 2.04547 -0.00627 0.00000 -0.00728 -0.00765 2.03782 A37 2.02505 -0.00013 0.00000 -0.02459 -0.02480 2.00025 A38 1.94574 -0.00173 0.00000 -0.00656 -0.00677 1.93897 A39 0.96382 0.00913 0.00000 0.07378 0.07393 1.03775 A40 1.86765 -0.00120 0.00000 -0.00029 -0.00036 1.86728 A41 2.17288 -0.00038 0.00000 -0.01239 -0.01237 2.16051 A42 2.22928 0.00029 0.00000 0.00452 0.00332 2.23260 A43 1.87655 -0.00688 0.00000 -0.00699 -0.00708 1.86947 A44 2.08248 -0.00098 0.00000 -0.03256 -0.03273 2.04974 A45 0.97954 0.01933 0.00000 0.08809 0.08825 1.06778 A46 1.85583 0.00085 0.00000 0.00471 0.00438 1.86021 A47 2.26846 0.00227 0.00000 0.00457 0.00265 2.27111 A48 2.14808 -0.00508 0.00000 -0.01850 -0.01821 2.12987 A49 1.91264 -0.00059 0.00000 -0.00359 -0.00329 1.90935 A50 2.29506 0.01167 0.00000 0.02465 0.02441 2.31947 A51 2.07038 -0.01060 0.00000 -0.01895 -0.01925 2.05113 A52 1.88475 0.00084 0.00000 0.00118 0.00111 1.88586 A53 1.54995 0.00106 0.00000 -0.05783 -0.05741 1.49254 D1 0.32148 0.02229 0.00000 0.07765 0.07767 0.39915 D2 3.13072 -0.00203 0.00000 -0.00425 -0.00431 3.12641 D3 -1.24724 -0.00177 0.00000 0.01354 0.01347 -1.23377 D4 -1.81090 0.00737 0.00000 0.02768 0.02774 -1.78316 D5 -2.92013 0.01748 0.00000 0.05632 0.05632 -2.86381 D6 -0.11089 -0.00685 0.00000 -0.02558 -0.02567 -0.13656 D7 1.79434 -0.00659 0.00000 -0.00779 -0.00788 1.78646 D8 1.23068 0.00256 0.00000 0.00634 0.00639 1.23706 D9 -0.02575 -0.00163 0.00000 -0.00476 -0.00486 -0.03061 D10 3.04504 -0.00552 0.00000 -0.02448 -0.02462 3.02042 D11 -3.06551 0.00325 0.00000 0.01714 0.01711 -3.04840 D12 0.00528 -0.00064 0.00000 -0.00258 -0.00265 0.00263 D13 -0.31475 -0.02072 0.00000 -0.07498 -0.07464 -0.38939 D14 1.87103 -0.01766 0.00000 -0.06553 -0.06535 1.80569 D15 -2.41374 -0.01908 0.00000 -0.06938 -0.06919 -2.48293 D16 3.13977 0.00081 0.00000 0.00005 -0.00003 3.13975 D17 -0.95763 0.00387 0.00000 0.00949 0.00927 -0.94836 D18 1.04079 0.00245 0.00000 0.00564 0.00543 1.04622 D19 1.26237 -0.00326 0.00000 -0.01394 -0.01371 1.24866 D20 -2.83503 -0.00020 0.00000 -0.00449 -0.00442 -2.83945 D21 -0.83661 -0.00162 0.00000 -0.00834 -0.00826 -0.84487 D22 1.28969 0.00053 0.00000 -0.00247 -0.00224 1.28745 D23 -2.80771 0.00359 0.00000 0.00698 0.00705 -2.80065 D24 -0.80929 0.00217 0.00000 0.00312 0.00322 -0.80608 D25 -3.07567 -0.00704 0.00000 -0.03708 -0.03641 -3.11208 D26 1.06390 -0.00387 0.00000 -0.01195 -0.01171 1.05219 D27 -1.06233 -0.00551 0.00000 -0.02359 -0.02337 -1.08570 D28 1.09042 -0.00711 0.00000 -0.02962 -0.02934 1.06108 D29 -1.05320 -0.00394 0.00000 -0.00450 -0.00464 -1.05783 D30 3.10376 -0.00558 0.00000 -0.01613 -0.01630 3.08746 D31 -0.93283 -0.00464 0.00000 -0.02752 -0.02719 -0.96003 D32 -3.07645 -0.00147 0.00000 -0.00239 -0.00249 -3.07894 D33 1.08051 -0.00311 0.00000 -0.01403 -0.01415 1.06635 D34 1.99937 0.00107 0.00000 0.00148 0.00127 2.00064 D35 -0.04652 -0.00711 0.00000 -0.02057 -0.02107 -0.06759 D36 -2.12823 -0.00131 0.00000 -0.01088 -0.01102 -2.13926 D37 0.02947 0.00187 0.00000 0.00665 0.00672 0.03618 D38 2.18283 0.00157 0.00000 0.01070 0.01059 2.19342 D39 -2.10029 0.00075 0.00000 0.01133 0.01129 -2.08900 D40 -2.13963 0.00059 0.00000 -0.00206 -0.00190 -2.14153 D41 0.01372 0.00028 0.00000 0.00200 0.00198 0.01570 D42 2.01379 -0.00053 0.00000 0.00263 0.00268 2.01647 D43 2.14725 0.00259 0.00000 -0.00159 -0.00148 2.14577 D44 -1.98258 0.00229 0.00000 0.00247 0.00240 -1.98018 D45 0.01749 0.00147 0.00000 0.00310 0.00310 0.02059 D46 0.26021 0.01819 0.00000 0.06382 0.06354 0.32375 D47 -3.08644 0.00032 0.00000 0.01010 0.00987 -3.07657 D48 -1.17211 0.00310 0.00000 0.00588 0.00566 -1.16645 D49 -1.91540 0.01561 0.00000 0.05788 0.05782 -1.85758 D50 1.02113 -0.00226 0.00000 0.00416 0.00415 1.02528 D51 2.93546 0.00052 0.00000 -0.00006 -0.00006 2.93540 D52 2.37445 0.01688 0.00000 0.05924 0.05913 2.43358 D53 -0.97220 -0.00099 0.00000 0.00552 0.00546 -0.96674 D54 0.94212 0.00179 0.00000 0.00130 0.00125 0.94338 D55 -0.27225 -0.02042 0.00000 -0.06926 -0.06944 -0.34169 D56 2.93913 -0.01657 0.00000 -0.04988 -0.05003 2.88910 D57 3.08271 -0.00117 0.00000 -0.01281 -0.01290 3.06981 D58 0.01091 0.00269 0.00000 0.00657 0.00651 0.01742 D59 1.13543 0.00295 0.00000 -0.00547 -0.00549 1.12994 D60 -1.93637 0.00680 0.00000 0.01391 0.01392 -1.92245 D61 1.15691 0.00091 0.00000 -0.00491 -0.00484 1.15207 D62 -0.95540 0.00628 0.00000 0.01766 0.01730 -0.93810 D63 -2.91261 0.00570 0.00000 -0.00473 -0.00391 -2.91652 D64 -0.99897 -0.00140 0.00000 0.00727 0.00681 -0.99216 D65 -3.11128 0.00396 0.00000 0.02983 0.02894 -3.08234 D66 1.21470 0.00339 0.00000 0.00745 0.00773 1.22243 D67 -3.11055 -0.00068 0.00000 0.00109 0.00093 -3.10962 D68 1.06033 0.00468 0.00000 0.02365 0.02307 1.08339 D69 -0.89688 0.00411 0.00000 0.00127 0.00186 -0.89502 D70 -2.15999 0.00154 0.00000 0.02102 0.02091 -2.13909 D71 0.02409 -0.00181 0.00000 -0.00554 -0.00543 0.01865 D72 3.00202 -0.00956 0.00000 -0.05426 -0.05394 2.94808 D73 0.75401 0.00868 0.00000 0.05358 0.05348 0.80749 D74 2.93809 0.00533 0.00000 0.02702 0.02714 2.96523 D75 -0.36717 -0.00242 0.00000 -0.02170 -0.02137 -0.38853 D76 -0.00759 0.00277 0.00000 0.00840 0.00831 0.00071 D77 -2.96131 -0.00505 0.00000 -0.02174 -0.02137 -2.98268 D78 -0.04819 0.00310 0.00000 0.00578 0.00579 -0.04240 D79 2.20099 -0.00190 0.00000 -0.03546 -0.03558 2.16541 D80 -1.09755 -0.01655 0.00000 -0.10360 -0.10395 -1.20150 D81 -2.27947 0.00534 0.00000 0.04198 0.04203 -2.23744 D82 -0.03030 0.00034 0.00000 0.00074 0.00066 -0.02964 D83 2.95435 -0.01431 0.00000 -0.06740 -0.06771 2.88664 D84 1.03273 0.01350 0.00000 0.09487 0.09513 1.12786 D85 -3.00128 0.00851 0.00000 0.05364 0.05376 -2.94752 D86 -0.01663 -0.00614 0.00000 -0.01451 -0.01461 -0.03124 D87 1.74263 0.00532 0.00000 0.01669 0.01617 1.75879 D88 -1.59726 -0.00423 0.00000 -0.04331 -0.04369 -1.64095 D89 2.14928 -0.00773 0.00000 -0.02342 -0.02313 2.12615 D90 -0.87955 -0.01203 0.00000 -0.04492 -0.04474 -0.92430 D91 0.02661 0.00144 0.00000 0.00445 0.00448 0.03109 D92 -3.00222 -0.00286 0.00000 -0.01705 -0.01713 -3.01935 D93 -2.97155 0.01406 0.00000 0.06435 0.06395 -2.90760 D94 0.28281 0.00976 0.00000 0.04285 0.04234 0.32514 D95 -0.01189 -0.00250 0.00000 -0.00778 -0.00775 -0.01963 D96 3.03355 0.00272 0.00000 0.01363 0.01315 3.04670 Item Value Threshold Converged? Maximum Force 0.072820 0.000450 NO RMS Force 0.012475 0.000300 NO Maximum Displacement 0.223256 0.001800 NO RMS Displacement 0.037595 0.001200 NO Predicted change in Energy=-4.891285D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.708510 1.116266 0.230121 2 6 0 -0.302490 1.113358 -0.038387 3 6 0 0.518199 2.342832 0.173979 4 6 0 -0.234704 3.634766 0.161714 5 6 0 -1.691845 3.512196 -0.011099 6 6 0 -2.384570 2.309950 0.221786 7 1 0 -0.038845 4.221877 1.096218 8 1 0 0.181750 4.258231 -0.673031 9 1 0 1.103653 2.230586 1.120671 10 1 0 1.283210 2.405625 -0.643516 11 1 0 0.277370 0.175775 -0.026491 12 1 0 -2.239960 0.161416 0.323218 13 1 0 -3.478677 2.333111 0.311255 14 1 0 -2.241958 4.458577 -0.084720 15 6 0 0.662293 1.616670 -2.662505 16 6 0 -0.570994 1.534087 -1.865460 17 6 0 -1.248522 2.787706 -2.011665 18 6 0 -0.397531 3.626665 -2.860884 19 8 0 0.740499 2.893137 -3.253387 20 8 0 1.662294 0.897613 -2.757471 21 8 0 -0.456563 4.817939 -3.200330 22 1 0 -0.961776 0.605961 -1.447363 23 1 0 -2.269890 3.063127 -1.769384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431432 0.000000 3 C 2.542803 1.493397 0.000000 4 C 2.918841 2.530244 1.495362 0.000000 5 C 2.408101 2.772269 2.507182 1.472464 0.000000 6 C 1.371863 2.415487 2.903349 2.525999 1.406946 7 H 3.630802 3.319597 2.166018 1.120873 2.112394 8 H 3.776336 3.244609 2.121174 1.122026 2.122518 9 H 3.153260 2.137487 1.118741 2.163913 3.276926 10 H 3.372845 2.133209 1.121376 2.112640 3.236574 11 H 2.212260 1.102471 2.189594 3.501752 3.874243 12 H 1.096742 2.188777 3.519700 4.013888 3.411733 13 H 2.149601 3.420264 3.999244 3.498575 2.164930 14 H 3.399226 3.867062 3.487373 2.183681 1.097124 15 C 3.773380 2.840796 2.931504 3.585182 4.020564 16 C 2.420739 1.894017 2.449433 2.938602 2.933918 17 C 2.833885 2.755402 2.845392 2.543407 2.173404 18 C 4.192265 3.780507 3.420115 3.026992 3.132032 19 O 4.614081 3.819903 3.478374 3.628216 4.100239 20 O 4.509527 3.361597 3.462803 4.428572 5.062495 21 O 5.199784 4.872939 4.296775 3.571059 3.660885 22 H 1.905774 1.636252 2.799249 3.505913 3.322959 23 H 2.846654 3.266284 3.474036 2.863197 1.904564 6 7 8 9 10 6 C 0.000000 7 H 3.150003 0.000000 8 H 3.344023 1.783319 0.000000 9 H 3.603053 2.295896 2.859828 0.000000 10 H 3.769684 2.841352 2.155513 1.781919 0.000000 11 H 3.420858 4.210868 4.134442 2.494188 2.522829 12 H 2.155782 4.682924 4.862210 4.012125 4.287631 13 H 1.098003 4.002005 4.251309 4.654397 4.857203 14 H 2.175059 2.510846 2.502120 4.196430 4.117484 15 C 4.252428 4.626737 3.341673 3.857993 2.254840 16 C 2.871866 4.034716 3.067487 3.493785 2.385540 17 C 2.550913 3.630303 2.449503 3.956594 2.903013 18 C 3.896783 4.017660 2.349712 4.478322 3.038511 19 O 4.709882 4.614324 2.972191 4.438832 2.709912 20 O 5.219940 5.366146 4.222636 4.138705 2.624235 21 O 4.660268 4.357763 2.666075 5.272544 3.922163 22 H 2.777405 4.516243 3.904654 3.674262 2.987461 23 H 2.131944 3.812078 2.939525 4.519551 3.784760 11 12 13 14 15 11 H 0.000000 12 H 2.541546 0.000000 13 H 4.344659 2.500164 0.000000 14 H 4.969185 4.316481 2.490758 0.000000 15 C 3.028682 4.410825 5.148220 4.812077 0.000000 16 C 2.438553 3.075709 3.719025 3.809960 1.470747 17 C 3.618211 3.651304 3.252107 2.737123 2.333695 18 C 4.516406 5.053810 4.607516 3.435269 2.280934 19 O 4.243985 5.397920 5.551734 4.624511 1.408768 20 O 3.146000 5.025954 6.156891 5.921760 1.235339 21 O 5.671120 6.105661 5.257259 3.608850 3.433543 22 H 1.933758 2.228527 3.522864 4.282326 2.266209 23 H 4.226466 3.577682 2.514587 2.187729 3.389336 16 17 18 19 20 16 C 0.000000 17 C 1.432473 0.000000 18 C 2.323756 1.466019 0.000000 19 O 2.343794 2.347168 1.409693 0.000000 20 O 2.487641 3.549863 3.420716 2.253388 0.000000 21 O 3.546640 2.482332 1.240098 2.267297 4.478240 22 H 1.090383 2.271711 3.382465 3.375002 2.947403 23 H 2.287672 1.085241 2.239347 3.360596 4.596503 21 22 23 21 O 0.000000 22 H 4.590087 0.000000 23 H 2.900884 2.802236 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 -2.210443 -0.839082 -0.742254 2 6 0 -1.265210 -1.421651 0.161154 3 6 0 -0.853521 -0.703155 1.403936 4 6 0 -1.045937 0.779703 1.389198 5 6 0 -1.660548 1.322281 0.166082 6 6 0 -2.380768 0.522165 -0.739785 7 1 0 -1.656124 1.113605 2.268139 8 1 0 -0.037586 1.250613 1.532077 9 1 0 -1.373430 -1.164788 2.280390 10 1 0 0.239354 -0.886592 1.575572 11 1 0 -1.111026 -2.512657 0.198236 12 1 0 -2.694969 -1.472281 -1.495339 13 1 0 -3.012027 1.007698 -1.495683 14 1 0 -1.745948 2.415223 0.122896 15 6 0 1.524082 -1.093600 -0.265875 16 6 0 0.206685 -0.722252 -0.804076 17 6 0 0.160985 0.708804 -0.848486 18 6 0 1.433765 1.185308 -0.298772 19 8 0 2.244656 0.080142 0.030316 20 8 0 2.014142 -2.159595 0.120855 21 8 0 1.859009 2.314025 -0.010661 22 1 0 -0.477952 -1.429423 -1.273240 23 1 0 -0.527303 1.370912 -1.363871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2605214 0.8673916 0.6491296 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1754068906 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001258 0.004163 0.004779 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) = 0.370393147032E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013263328 -0.005733773 0.034412883 2 6 -0.001215637 0.025309806 0.021705433 3 6 0.015543707 -0.009545442 0.019791940 4 6 0.002299720 0.016718353 0.014196588 5 6 0.000996210 -0.010769724 0.004814333 6 6 -0.003404061 0.013788967 0.020450955 7 1 0.001601541 0.000289606 0.005411690 8 1 0.001602816 0.008584592 0.000214542 9 1 0.000141104 0.000237405 0.005788555 10 1 0.009819599 -0.001523870 0.002018400 11 1 0.000499855 -0.003808099 0.004105315 12 1 -0.001123942 -0.002217711 0.002022331 13 1 -0.002539340 -0.000078897 0.000701224 14 1 -0.002833775 0.002781075 -0.001815740 15 6 0.036505283 -0.007610026 0.004774906 16 6 -0.021071899 0.005337778 -0.017711700 17 6 -0.003959941 -0.017979671 -0.008405770 18 6 0.003785433 0.041064494 -0.006623570 19 8 0.000669888 0.000380070 -0.007110075 20 8 -0.025611639 0.015864942 -0.005773009 21 8 0.005139061 -0.037893060 0.004812230 22 1 -0.017870895 -0.027709750 -0.065159499 23 1 -0.012236416 -0.005487063 -0.032621963 ------------------------------------------------------------------- Cartesian Forces: Max 0.065159499 RMS 0.016240002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050323111 RMS 0.008845482 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 --- -0.05842 0.00393 0.00745 0.00875 0.01121 Eigenvalues --- 0.01261 0.01604 0.01910 0.01960 0.02130 Eigenvalues --- 0.02317 0.02465 0.02745 0.03529 0.03806 Eigenvalues --- 0.03889 0.04049 0.04101 0.04408 0.04481 Eigenvalues --- 0.04682 0.04864 0.05950 0.06900 0.07749 Eigenvalues --- 0.08799 0.08908 0.09300 0.10759 0.11152 Eigenvalues --- 0.11338 0.11684 0.12164 0.12350 0.15099 Eigenvalues --- 0.15600 0.16645 0.18088 0.19818 0.27813 Eigenvalues --- 0.31876 0.32638 0.35125 0.38056 0.38363 Eigenvalues --- 0.39047 0.39204 0.40002 0.40378 0.40828 Eigenvalues --- 0.41537 0.41699 0.42358 0.44474 0.45732 Eigenvalues --- 0.49279 0.51325 0.53942 0.59926 0.64109 Eigenvalues --- 0.64972 0.69432 0.788901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D80 D83 D55 1 0.54089 0.27116 0.21721 0.21419 0.18900 D46 D93 D94 A45 D56 1 -0.18203 -0.17539 -0.17428 -0.16924 0.16349 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03472 -0.08283 0.00684 -0.05842 2 R2 -0.02717 0.06315 0.00133 0.00393 3 R3 0.01259 0.00453 -0.00091 0.00745 4 R4 0.07469 -0.00950 -0.00008 0.00875 5 R5 0.01669 -0.00028 -0.00271 0.01121 6 R6 0.06060 0.27116 0.00329 0.01261 7 R7 0.41436 0.07454 0.00365 0.01604 8 R8 0.07416 0.01403 0.00881 0.01910 9 R9 0.02451 0.00851 0.00857 0.01960 10 R10 0.02604 0.00390 0.00778 0.02130 11 R11 0.06011 -0.02050 0.01408 0.02317 12 R12 0.02548 0.01041 -0.00141 0.02465 13 R13 0.02636 0.00473 0.00294 0.02745 14 R14 0.02395 -0.12651 0.00368 0.03529 15 R15 0.01418 0.00113 0.00639 0.03806 16 R16 0.03319 0.54089 -0.00937 0.03889 17 R17 0.01320 0.00463 -0.00662 0.04049 18 R18 0.06493 0.01714 -0.00990 0.04101 19 R19 0.00327 0.00165 -0.01311 0.04408 20 R20 -0.14297 0.01508 -0.01325 0.04481 21 R21 0.01144 -0.12166 -0.01080 0.04682 22 R22 0.00476 0.00441 -0.01317 0.04864 23 R23 0.06341 0.01500 0.02334 0.05950 24 R24 0.00888 -0.03825 0.02533 0.06900 25 R25 0.00428 0.00627 -0.01108 0.07749 26 R26 -0.15961 0.03481 0.00340 0.08799 27 A1 -0.01180 0.02449 0.04597 0.08908 28 A2 -0.00256 0.00577 0.00674 0.09300 29 A3 0.01115 -0.03027 0.02950 0.10759 30 A4 -0.02158 0.00881 0.00066 0.11152 31 A5 -0.00829 0.00843 0.00115 0.11338 32 A6 0.07407 0.00603 0.04289 0.11684 33 A7 0.08978 0.03185 0.00759 0.12164 34 A8 -0.03611 0.01232 0.02269 0.12350 35 A9 0.09145 -0.05637 0.00936 0.15099 36 A10 0.07150 -0.10218 0.01206 0.15600 37 A11 0.00040 -0.02658 0.01848 0.16645 38 A12 0.00216 -0.00360 -0.01546 0.18088 39 A13 -0.03063 0.00190 -0.01249 0.19818 40 A14 0.00956 -0.00846 0.01707 0.27813 41 A15 0.00803 0.01301 -0.00190 0.31876 42 A16 0.01958 -0.01468 0.00248 0.32638 43 A17 0.00371 0.01694 0.00238 0.35125 44 A18 -0.00899 -0.00837 -0.00053 0.38056 45 A19 -0.03751 0.01139 0.00008 0.38363 46 A20 0.02088 -0.01759 0.00030 0.39047 47 A21 0.00834 0.02285 0.00102 0.39204 48 A22 0.00782 -0.02368 0.00255 0.40002 49 A23 0.01270 0.01335 0.00337 0.40378 50 A24 -0.01016 -0.00674 0.00027 0.40828 51 A25 -0.00479 0.03753 0.00408 0.41537 52 A26 -0.02379 -0.00342 -0.00892 0.41699 53 A27 0.09761 -0.12348 0.01327 0.42358 54 A28 -0.00620 0.00811 -0.00037 0.44474 55 A29 0.06800 -0.04626 0.00311 0.45732 56 A30 -0.03509 0.01560 -0.00074 0.49279 57 A31 -0.00603 0.00763 0.00163 0.51325 58 A32 0.00768 -0.02531 -0.01225 0.53942 59 A33 -0.00323 0.01978 0.00753 0.59926 60 A34 -0.00648 -0.00659 -0.02844 0.64109 61 A35 0.03957 0.00502 -0.01075 0.64972 62 A36 -0.02564 0.00513 0.04109 0.69432 63 A37 -0.04492 0.00194 -0.03326 0.78890 64 A38 -0.01181 -0.01790 0.000001000.00000 65 A39 0.17737 -0.07197 0.000001000.00000 66 A40 -0.00123 0.01767 0.000001000.00000 67 A41 -0.02506 -0.00922 0.000001000.00000 68 A42 -0.00448 0.01241 0.000001000.00000 69 A43 -0.01000 -0.01805 0.000001000.00000 70 A44 -0.06032 0.02693 0.000001000.00000 71 A45 0.18941 -0.16924 0.000001000.00000 72 A46 -0.00525 0.01512 0.000001000.00000 73 A47 0.00840 0.03075 0.000001000.00000 74 A48 -0.03346 -0.00482 0.000001000.00000 75 A49 -0.00363 -0.00584 0.000001000.00000 76 A50 0.05954 0.00934 0.000001000.00000 77 A51 -0.05356 -0.00355 0.000001000.00000 78 A52 0.01633 -0.02050 0.000001000.00000 79 A53 -0.15842 0.11713 0.000001000.00000 80 D1 0.18980 -0.11147 0.000001000.00000 81 D2 -0.00651 -0.02440 0.000001000.00000 82 D3 0.04048 -0.05002 0.000001000.00000 83 D4 0.05867 -0.01077 0.000001000.00000 84 D5 0.16108 -0.11364 0.000001000.00000 85 D6 -0.03523 -0.02657 0.000001000.00000 86 D7 0.01175 -0.05220 0.000001000.00000 87 D8 0.02994 -0.01294 0.000001000.00000 88 D9 -0.01070 -0.03818 0.000001000.00000 89 D10 -0.03132 -0.00992 0.000001000.00000 90 D11 0.01963 -0.03865 0.000001000.00000 91 D12 -0.00100 -0.01040 0.000001000.00000 92 D13 -0.17904 0.11040 0.000001000.00000 93 D14 -0.16816 0.08493 0.000001000.00000 94 D15 -0.16952 0.07751 0.000001000.00000 95 D16 -0.00141 0.02977 0.000001000.00000 96 D17 0.00947 0.00430 0.000001000.00000 97 D18 0.00811 -0.00312 0.000001000.00000 98 D19 -0.03949 0.08433 0.000001000.00000 99 D20 -0.02861 0.05885 0.000001000.00000 100 D21 -0.02997 0.05144 0.000001000.00000 101 D22 -0.02056 0.09356 0.000001000.00000 102 D23 -0.00968 0.06809 0.000001000.00000 103 D24 -0.01104 0.06067 0.000001000.00000 104 D25 -0.06485 0.01252 0.000001000.00000 105 D26 -0.02124 0.00158 0.000001000.00000 106 D27 -0.03586 -0.01512 0.000001000.00000 107 D28 -0.05399 0.00712 0.000001000.00000 108 D29 -0.01038 -0.00383 0.000001000.00000 109 D30 -0.02500 -0.02053 0.000001000.00000 110 D31 -0.04635 0.01745 0.000001000.00000 111 D32 -0.00274 0.00650 0.000001000.00000 112 D33 -0.01736 -0.01020 0.000001000.00000 113 D34 0.01249 -0.00015 0.000001000.00000 114 D35 -0.03465 -0.02059 0.000001000.00000 115 D36 -0.01532 0.00328 0.000001000.00000 116 D37 0.00963 0.03717 0.000001000.00000 117 D38 0.00832 -0.00044 0.000001000.00000 118 D39 0.01182 -0.00471 0.000001000.00000 119 D40 0.00438 0.05971 0.000001000.00000 120 D41 0.00307 0.02210 0.000001000.00000 121 D42 0.00657 0.01783 0.000001000.00000 122 D43 0.00307 0.06759 0.000001000.00000 123 D44 0.00177 0.02999 0.000001000.00000 124 D45 0.00527 0.02572 0.000001000.00000 125 D46 0.16448 -0.18203 0.000001000.00000 126 D47 0.01370 0.00036 0.000001000.00000 127 D48 0.01961 -0.04249 0.000001000.00000 128 D49 0.15799 -0.14790 0.000001000.00000 129 D50 0.00721 0.03450 0.000001000.00000 130 D51 0.01312 -0.00836 0.000001000.00000 131 D52 0.15926 -0.13440 0.000001000.00000 132 D53 0.00848 0.04800 0.000001000.00000 133 D54 0.01440 0.00514 0.000001000.00000 134 D55 -0.17690 0.18900 0.000001000.00000 135 D56 -0.15715 0.16349 0.000001000.00000 136 D57 -0.01712 0.00009 0.000001000.00000 137 D58 0.00262 -0.02542 0.000001000.00000 138 D59 -0.01625 0.00845 0.000001000.00000 139 D60 0.00350 -0.01706 0.000001000.00000 140 D61 -0.00580 0.05888 0.000001000.00000 141 D62 0.04808 0.03563 0.000001000.00000 142 D63 0.00306 0.10697 0.000001000.00000 143 D64 0.01369 0.00654 0.000001000.00000 144 D65 0.06757 -0.01671 0.000001000.00000 145 D66 0.02255 0.05463 0.000001000.00000 146 D67 0.00012 0.01303 0.000001000.00000 147 D68 0.05400 -0.01022 0.000001000.00000 148 D69 0.00898 0.06112 0.000001000.00000 149 D70 0.05176 -0.02077 0.000001000.00000 150 D71 0.00545 -0.02922 0.000001000.00000 151 D72 -0.13554 0.06845 0.000001000.00000 152 D73 0.09664 0.00296 0.000001000.00000 153 D74 0.05033 -0.00549 0.000001000.00000 154 D75 -0.09066 0.09218 0.000001000.00000 155 D76 -0.00077 0.03909 0.000001000.00000 156 D77 -0.04506 0.01958 0.000001000.00000 157 D78 0.00964 -0.01935 0.000001000.00000 158 D79 -0.07222 0.01143 0.000001000.00000 159 D80 -0.23001 0.21721 0.000001000.00000 160 D81 0.07464 -0.02237 0.000001000.00000 161 D82 -0.00722 0.00841 0.000001000.00000 162 D83 -0.16502 0.21419 0.000001000.00000 163 D84 0.22657 -0.12192 0.000001000.00000 164 D85 0.14472 -0.09114 0.000001000.00000 165 D86 -0.01308 0.11464 0.000001000.00000 166 D87 0.05469 -0.03406 0.000001000.00000 167 D88 -0.11731 0.08452 0.000001000.00000 168 D89 -0.04881 0.02086 0.000001000.00000 169 D90 -0.07806 0.02197 0.000001000.00000 170 D91 0.00709 0.01527 0.000001000.00000 171 D92 -0.02216 0.01638 0.000001000.00000 172 D93 0.14296 -0.17539 0.000001000.00000 173 D94 0.11371 -0.17428 0.000001000.00000 174 D95 -0.00378 -0.03307 0.000001000.00000 175 D96 0.02663 -0.03319 0.000001000.00000 RFO step: Lambda0=7.911292365D-04 Lambda=-6.62846792D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.03317030 RMS(Int)= 0.00107611 Iteration 2 RMS(Cart)= 0.00097951 RMS(Int)= 0.00025103 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00025103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70501 -0.00114 0.00000 -0.03172 -0.03175 2.67326 R2 2.59245 0.00743 0.00000 0.01797 0.01797 2.61042 R3 2.07254 0.00265 0.00000 0.00334 0.00334 2.07588 R4 2.82211 0.01577 0.00000 0.00472 0.00471 2.82682 R5 2.08337 0.00355 0.00000 0.00104 0.00104 2.08440 R6 3.57917 0.04004 0.00000 0.09959 0.09964 3.67882 R7 3.09207 0.05032 0.00000 0.21549 0.21573 3.30780 R8 2.82582 0.01279 0.00000 0.01830 0.01827 2.84410 R9 2.11411 0.00495 0.00000 0.00598 0.00598 2.12009 R10 2.11909 0.00514 0.00000 0.00743 0.00743 2.12653 R11 2.78255 0.01412 0.00000 0.01046 0.01045 2.79300 R12 2.11814 0.00494 0.00000 0.00552 0.00552 2.12366 R13 2.12032 0.00521 0.00000 0.00682 0.00682 2.12714 R14 2.65874 -0.00200 0.00000 -0.02103 -0.02099 2.63775 R15 2.07326 0.00394 0.00000 0.00413 0.00413 2.07739 R16 4.10714 0.04698 0.00000 0.08417 0.08404 4.19118 R17 2.07493 0.00259 0.00000 0.00337 0.00337 2.07830 R18 2.77931 0.01223 0.00000 0.01850 0.01859 2.79790 R19 2.66219 0.00069 0.00000 -0.00127 -0.00150 2.66069 R20 2.33445 -0.02952 0.00000 -0.02270 -0.02270 2.31176 R21 2.70698 -0.00516 0.00000 -0.02715 -0.02683 2.68015 R22 2.06052 0.00295 0.00000 -0.00303 -0.00327 2.05726 R23 2.77037 0.01109 0.00000 0.01699 0.01706 2.78744 R24 2.05081 0.00284 0.00000 0.00533 0.00533 2.05614 R25 2.66393 0.00066 0.00000 0.00399 0.00376 2.66769 R26 2.34345 -0.03796 0.00000 -0.03894 -0.03894 2.30451 A1 2.07680 -0.00028 0.00000 0.00042 0.00012 2.07692 A2 2.08303 0.00031 0.00000 0.00414 0.00423 2.08726 A3 2.11678 -0.00041 0.00000 -0.00620 -0.00608 2.11070 A4 2.10766 -0.00092 0.00000 -0.00788 -0.00866 2.09900 A5 2.11336 -0.00008 0.00000 -0.00250 -0.00261 2.11075 A6 1.61206 0.00487 0.00000 0.02247 0.02278 1.63484 A7 1.33500 0.00903 0.00000 0.03882 0.03894 1.37394 A8 1.99278 -0.00427 0.00000 -0.00482 -0.00485 1.98793 A9 1.60301 0.01083 0.00000 0.02679 0.02692 1.62992 A10 2.21326 0.00377 0.00000 0.00339 0.00354 2.21680 A11 1.84823 -0.00221 0.00000 -0.01150 -0.01162 1.83660 A12 1.52828 0.00054 0.00000 -0.00563 -0.00563 1.52265 A13 2.01908 -0.00331 0.00000 -0.00526 -0.00544 2.01364 A14 1.90215 0.00067 0.00000 0.00040 0.00044 1.90259 A15 1.89372 0.00195 0.00000 -0.00160 -0.00152 1.89220 A16 1.93597 0.00272 0.00000 0.00243 0.00244 1.93841 A17 1.86411 -0.00001 0.00000 0.00528 0.00537 1.86949 A18 1.83952 -0.00195 0.00000 -0.00092 -0.00096 1.83857 A19 2.01230 -0.00530 0.00000 -0.00907 -0.00926 2.00303 A20 1.93663 0.00337 0.00000 0.00224 0.00223 1.93886 A21 1.87475 0.00082 0.00000 0.00490 0.00501 1.87976 A22 1.89059 0.00066 0.00000 0.00193 0.00202 1.89260 A23 1.90312 0.00270 0.00000 0.00019 0.00024 1.90336 A24 1.83833 -0.00199 0.00000 0.00060 0.00056 1.83889 A25 2.13998 0.00176 0.00000 -0.00813 -0.00882 2.13115 A26 2.01780 -0.00374 0.00000 -0.00089 -0.00079 2.01701 A27 1.50467 0.01121 0.00000 0.02847 0.02862 1.53329 A28 2.09593 -0.00065 0.00000 0.00103 0.00105 2.09699 A29 1.53874 0.00287 0.00000 0.01961 0.01985 1.55859 A30 1.90504 -0.00364 0.00000 -0.02009 -0.02017 1.88487 A31 2.09658 -0.00056 0.00000 -0.00184 -0.00206 2.09452 A32 2.10472 -0.00026 0.00000 -0.00487 -0.00481 2.09991 A33 2.07839 0.00061 0.00000 0.00563 0.00571 2.08410 A34 1.90152 0.00052 0.00000 -0.00179 -0.00167 1.89985 A35 2.32922 0.00443 0.00000 0.01097 0.01069 2.33990 A36 2.03782 -0.00401 0.00000 -0.00393 -0.00426 2.03355 A37 2.00025 -0.00163 0.00000 -0.02815 -0.02832 1.97194 A38 1.93897 -0.00138 0.00000 -0.00749 -0.00767 1.93129 A39 1.03775 0.00842 0.00000 0.06532 0.06532 1.10307 A40 1.86728 -0.00069 0.00000 0.00197 0.00185 1.86913 A41 2.16051 -0.00112 0.00000 -0.01317 -0.01286 2.14764 A42 2.23260 0.00052 0.00000 0.00344 0.00261 2.23521 A43 1.86947 -0.00395 0.00000 -0.00449 -0.00442 1.86505 A44 2.04974 -0.00235 0.00000 -0.03242 -0.03265 2.01709 A45 1.06778 0.01457 0.00000 0.07618 0.07662 1.14441 A46 1.86021 0.00022 0.00000 0.00496 0.00474 1.86495 A47 2.27111 0.00108 0.00000 -0.00780 -0.00943 2.26167 A48 2.12987 -0.00336 0.00000 -0.00844 -0.00805 2.12182 A49 1.90935 0.00043 0.00000 -0.00455 -0.00434 1.90501 A50 2.31947 0.00680 0.00000 0.02176 0.02159 2.34106 A51 2.05113 -0.00697 0.00000 -0.01579 -0.01598 2.03515 A52 1.88586 -0.00050 0.00000 -0.00056 -0.00059 1.88527 A53 1.49254 -0.00150 0.00000 -0.04245 -0.04255 1.44999 D1 0.39915 0.01506 0.00000 0.05296 0.05301 0.45216 D2 3.12641 -0.00095 0.00000 0.00853 0.00857 3.13498 D3 -1.23377 -0.00041 0.00000 0.00887 0.00895 -1.22482 D4 -1.78316 0.00573 0.00000 0.02829 0.02807 -1.75509 D5 -2.86381 0.01153 0.00000 0.03753 0.03755 -2.82626 D6 -0.13656 -0.00449 0.00000 -0.00689 -0.00688 -0.14344 D7 1.78646 -0.00395 0.00000 -0.00656 -0.00651 1.77995 D8 1.23706 0.00219 0.00000 0.01286 0.01261 1.24968 D9 -0.03061 -0.00119 0.00000 -0.00195 -0.00200 -0.03261 D10 3.02042 -0.00394 0.00000 -0.01551 -0.01552 3.00490 D11 -3.04840 0.00236 0.00000 0.01303 0.01293 -3.03547 D12 0.00263 -0.00039 0.00000 -0.00053 -0.00060 0.00203 D13 -0.38939 -0.01411 0.00000 -0.05061 -0.05049 -0.43989 D14 1.80569 -0.01242 0.00000 -0.05104 -0.05101 1.75468 D15 -2.48293 -0.01335 0.00000 -0.05275 -0.05270 -2.53563 D16 3.13975 -0.00001 0.00000 -0.00964 -0.00958 3.13016 D17 -0.94836 0.00168 0.00000 -0.01007 -0.01010 -0.95846 D18 1.04622 0.00075 0.00000 -0.01179 -0.01179 1.03442 D19 1.24866 -0.00202 0.00000 -0.00893 -0.00876 1.23990 D20 -2.83945 -0.00033 0.00000 -0.00937 -0.00928 -2.84872 D21 -0.84487 -0.00126 0.00000 -0.01108 -0.01097 -0.85584 D22 1.28745 0.00053 0.00000 0.00043 0.00042 1.28788 D23 -2.80065 0.00221 0.00000 0.00000 -0.00009 -2.80074 D24 -0.80608 0.00128 0.00000 -0.00171 -0.00179 -0.80786 D25 -3.11208 -0.00507 0.00000 -0.03045 -0.02988 3.14123 D26 1.05219 -0.00190 0.00000 -0.00667 -0.00662 1.04557 D27 -1.08570 -0.00383 0.00000 -0.01941 -0.01931 -1.10500 D28 1.06108 -0.00518 0.00000 -0.02575 -0.02548 1.03560 D29 -1.05783 -0.00201 0.00000 -0.00197 -0.00222 -1.06006 D30 3.08746 -0.00393 0.00000 -0.01471 -0.01491 3.07255 D31 -0.96003 -0.00389 0.00000 -0.02757 -0.02714 -0.98716 D32 -3.07894 -0.00072 0.00000 -0.00379 -0.00388 -3.08282 D33 1.06635 -0.00264 0.00000 -0.01653 -0.01656 1.04979 D34 2.00064 0.00077 0.00000 0.00005 -0.00039 2.00025 D35 -0.06759 -0.00508 0.00000 -0.01849 -0.01876 -0.08635 D36 -2.13926 -0.00134 0.00000 -0.00878 -0.00904 -2.14830 D37 0.03618 0.00131 0.00000 0.00252 0.00248 0.03866 D38 2.19342 0.00087 0.00000 -0.00005 -0.00013 2.19329 D39 -2.08900 0.00073 0.00000 0.00460 0.00456 -2.08444 D40 -2.14153 0.00073 0.00000 0.00411 0.00414 -2.13739 D41 0.01570 0.00029 0.00000 0.00154 0.00153 0.01724 D42 2.01647 0.00015 0.00000 0.00619 0.00622 2.02269 D43 2.14577 0.00168 0.00000 0.00103 0.00102 2.14679 D44 -1.98018 0.00124 0.00000 -0.00154 -0.00159 -1.98177 D45 0.02059 0.00110 0.00000 0.00311 0.00310 0.02369 D46 0.32375 0.01211 0.00000 0.04572 0.04555 0.36930 D47 -3.07657 0.00063 0.00000 0.01159 0.01150 -3.06507 D48 -1.16645 0.00164 0.00000 0.00295 0.00293 -1.16352 D49 -1.85758 0.01099 0.00000 0.04785 0.04775 -1.80983 D50 1.02528 -0.00049 0.00000 0.01372 0.01370 1.03898 D51 2.93540 0.00052 0.00000 0.00507 0.00513 2.94053 D52 2.43358 0.01159 0.00000 0.04603 0.04591 2.47949 D53 -0.96674 0.00011 0.00000 0.01190 0.01186 -0.95488 D54 0.94338 0.00112 0.00000 0.00325 0.00329 0.94667 D55 -0.34169 -0.01365 0.00000 -0.04980 -0.04981 -0.39151 D56 2.88910 -0.01089 0.00000 -0.03591 -0.03587 2.85323 D57 3.06981 -0.00125 0.00000 -0.01384 -0.01389 3.05592 D58 0.01742 0.00150 0.00000 0.00005 0.00005 0.01747 D59 1.12994 0.00139 0.00000 -0.00245 -0.00260 1.12734 D60 -1.92245 0.00414 0.00000 0.01145 0.01134 -1.91111 D61 1.15207 -0.00027 0.00000 -0.00566 -0.00559 1.14648 D62 -0.93810 0.00404 0.00000 0.01248 0.01216 -0.92594 D63 -2.91652 0.00236 0.00000 -0.01465 -0.01381 -2.93033 D64 -0.99216 -0.00084 0.00000 0.00677 0.00646 -0.98570 D65 -3.08234 0.00346 0.00000 0.02491 0.02421 -3.05813 D66 1.22243 0.00178 0.00000 -0.00221 -0.00176 1.22068 D67 -3.10962 -0.00062 0.00000 0.00157 0.00141 -3.10821 D68 1.08339 0.00368 0.00000 0.01971 0.01916 1.10255 D69 -0.89502 0.00201 0.00000 -0.00742 -0.00681 -0.90183 D70 -2.13909 0.00194 0.00000 0.01908 0.01894 -2.12014 D71 0.01865 -0.00145 0.00000 -0.00800 -0.00788 0.01077 D72 2.94808 -0.00725 0.00000 -0.04274 -0.04242 2.90566 D73 0.80749 0.00761 0.00000 0.05291 0.05274 0.86023 D74 2.96523 0.00422 0.00000 0.02583 0.02592 2.99114 D75 -0.38853 -0.00157 0.00000 -0.00891 -0.00863 -0.39716 D76 0.00071 0.00208 0.00000 0.00909 0.00893 0.00965 D77 -2.98268 -0.00350 0.00000 -0.02021 -0.02001 -3.00269 D78 -0.04240 0.00202 0.00000 0.00378 0.00386 -0.03853 D79 2.16541 -0.00304 0.00000 -0.03499 -0.03506 2.13035 D80 -1.20150 -0.01391 0.00000 -0.09259 -0.09245 -1.29395 D81 -2.23744 0.00545 0.00000 0.04266 0.04275 -2.19469 D82 -0.02964 0.00038 0.00000 0.00390 0.00383 -0.02581 D83 2.88664 -0.01048 0.00000 -0.05371 -0.05356 2.83308 D84 1.12786 0.01183 0.00000 0.08197 0.08207 1.20993 D85 -2.94752 0.00677 0.00000 0.04321 0.04315 -2.90437 D86 -0.03124 -0.00410 0.00000 -0.01440 -0.01424 -0.04548 D87 1.75879 0.00322 0.00000 0.00700 0.00647 1.76526 D88 -1.64095 -0.00405 0.00000 -0.03614 -0.03641 -1.67736 D89 2.12615 -0.00552 0.00000 -0.02133 -0.02104 2.10511 D90 -0.92430 -0.00879 0.00000 -0.04021 -0.04013 -0.96443 D91 0.03109 0.00095 0.00000 0.00156 0.00153 0.03262 D92 -3.01935 -0.00232 0.00000 -0.01733 -0.01756 -3.03691 D93 -2.90760 0.01009 0.00000 0.05353 0.05372 -2.85388 D94 0.32514 0.00681 0.00000 0.03464 0.03463 0.35977 D95 -0.01963 -0.00181 0.00000 -0.00640 -0.00631 -0.02594 D96 3.04670 0.00164 0.00000 0.01132 0.01113 3.05782 Item Value Threshold Converged? Maximum Force 0.050323 0.000450 NO RMS Force 0.008845 0.000300 NO Maximum Displacement 0.200640 0.001800 NO RMS Displacement 0.033687 0.001200 NO Predicted change in Energy=-3.250768D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689546 1.123548 0.271778 2 6 0 -0.307892 1.116512 -0.031805 3 6 0 0.521907 2.338722 0.203412 4 6 0 -0.230447 3.642102 0.186557 5 6 0 -1.689561 3.512239 -0.009859 6 6 0 -2.371668 2.324699 0.260037 7 1 0 -0.049313 4.225763 1.129659 8 1 0 0.197072 4.273396 -0.641540 9 1 0 1.091925 2.214571 1.161710 10 1 0 1.304519 2.397666 -0.603038 11 1 0 0.269251 0.176555 -0.025713 12 1 0 -2.225180 0.171041 0.383796 13 1 0 -3.466264 2.342554 0.365266 14 1 0 -2.242241 4.458274 -0.099526 15 6 0 0.671034 1.628268 -2.679948 16 6 0 -0.591514 1.530279 -1.912809 17 6 0 -1.263854 2.770788 -2.056321 18 6 0 -0.396286 3.634786 -2.878879 19 8 0 0.754300 2.909698 -3.257355 20 8 0 1.661233 0.917364 -2.783179 21 8 0 -0.442172 4.804200 -3.221696 22 1 0 -0.995082 0.585867 -1.551718 23 1 0 -2.307789 3.018579 -1.875559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414631 0.000000 3 C 2.524251 1.495891 0.000000 4 C 2.911932 2.536195 1.505032 0.000000 5 C 2.405236 2.765682 2.512612 1.477991 0.000000 6 C 1.381373 2.409161 2.894163 2.515110 1.395838 7 H 3.612487 3.329159 2.178337 1.123792 2.120856 8 H 3.783519 3.254640 2.135984 1.125633 2.130203 9 H 3.117514 2.142358 1.121904 2.176565 3.285298 10 H 3.369438 2.137179 1.125309 2.127958 3.249408 11 H 2.195947 1.103019 2.188903 3.507816 3.868330 12 H 1.098509 2.177758 3.503978 4.008258 3.406678 13 H 2.156720 3.411181 3.991456 3.491601 2.159990 14 H 3.400549 3.861821 3.496397 2.189817 1.099309 15 C 3.813104 2.869294 2.973340 3.617327 4.031269 16 C 2.478613 1.946745 2.524218 2.999584 2.958900 17 C 2.883515 2.783730 2.912390 2.618706 2.217878 18 C 4.231486 3.802018 3.467475 3.069928 3.149422 19 O 4.649462 3.840304 3.515243 3.656047 4.108740 20 O 4.539052 3.389273 3.498292 4.452189 5.064830 21 O 5.225658 4.877753 4.328903 3.607145 3.679816 22 H 2.023986 1.750414 2.907617 3.598172 3.379835 23 H 2.929918 3.319167 3.576521 2.992734 2.026510 6 7 8 9 10 6 C 0.000000 7 H 3.124678 0.000000 8 H 3.347937 1.788887 0.000000 9 H 3.580728 2.312649 2.879450 0.000000 10 H 3.776848 2.859553 2.178597 1.786913 0.000000 11 H 3.416230 4.222849 4.143496 2.498054 2.517621 12 H 2.162179 4.661703 4.873185 3.972952 4.288412 13 H 1.099788 3.975717 4.261671 4.629016 4.868370 14 H 2.167528 2.524656 2.505635 4.212076 4.132692 15 C 4.287956 4.666796 3.372900 3.908867 2.303656 16 C 2.919129 4.100759 3.124529 3.571398 2.462275 17 C 2.606101 3.707092 2.528585 4.026760 2.974524 18 C 3.933352 4.066696 2.401163 4.534109 3.098815 19 O 4.741935 4.650131 3.002111 4.486127 2.758680 20 O 5.244621 5.402015 4.241855 4.191540 2.659239 21 O 4.689706 4.407178 2.710644 5.317320 3.962286 22 H 2.863736 4.618777 3.980895 3.790906 3.077462 23 H 2.246401 3.948333 3.061323 4.629199 3.879899 11 12 13 14 15 11 H 0.000000 12 H 2.527828 0.000000 13 H 4.335722 2.501220 0.000000 14 H 4.964490 4.314425 2.488079 0.000000 15 C 3.051862 4.460728 5.186595 4.811932 0.000000 16 C 2.476815 3.129023 3.756808 3.819169 1.480584 17 C 3.633706 3.692831 3.301224 2.762952 2.331963 18 C 4.532422 5.097787 4.649636 3.436640 2.281416 19 O 4.260146 5.443852 5.590904 4.620524 1.407975 20 O 3.176480 5.068622 6.183454 5.914148 1.223330 21 O 5.668821 6.135540 5.298220 3.620478 3.408705 22 H 2.023552 2.330544 3.587133 4.319700 2.266152 23 H 4.259127 3.635929 2.611584 2.287206 3.384286 16 17 18 19 20 16 C 0.000000 17 C 1.418273 0.000000 18 C 2.323866 1.475049 0.000000 19 O 2.349854 2.352599 1.411681 0.000000 20 O 2.491601 3.538309 3.409827 2.239813 0.000000 21 O 3.529030 2.483551 1.219492 2.240973 4.441183 22 H 1.088654 2.258482 3.378730 3.371902 2.946590 23 H 2.272009 1.088061 2.245041 3.361191 4.581704 21 22 23 21 O 0.000000 22 H 4.570435 0.000000 23 H 2.912225 2.783193 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 -2.237271 -0.829406 -0.733027 2 6 0 -1.289510 -1.410257 0.141926 3 6 0 -0.902935 -0.710793 1.406441 4 6 0 -1.078530 0.783926 1.396252 5 6 0 -1.656911 1.330898 0.150959 6 6 0 -2.396738 0.542732 -0.732111 7 1 0 -1.711517 1.122598 2.260855 8 1 0 -0.067534 1.248490 1.566889 9 1 0 -1.455551 -1.175839 2.264937 10 1 0 0.185320 -0.915008 1.607238 11 1 0 -1.140448 -2.502743 0.172019 12 1 0 -2.735641 -1.455318 -1.485744 13 1 0 -3.030183 1.028497 -1.488624 14 1 0 -1.721452 2.427096 0.099357 15 6 0 1.535620 -1.097669 -0.250222 16 6 0 0.236019 -0.713008 -0.846214 17 6 0 0.199687 0.704186 -0.887917 18 6 0 1.458537 1.182168 -0.285756 19 8 0 2.252986 0.070782 0.069938 20 8 0 2.016755 -2.155690 0.131398 21 8 0 1.894989 2.282130 0.008785 22 1 0 -0.408269 -1.416729 -1.370463 23 1 0 -0.440377 1.364519 -1.469428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2623223 0.8499166 0.6431422 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 470.6022778151 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.001195 0.004683 0.003299 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.408360247860E-02 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012465766 -0.007112461 0.022773812 2 6 0.002319875 0.020088480 0.029862119 3 6 0.011196992 -0.006352482 0.009545732 4 6 0.001931938 0.010778133 0.006597305 5 6 0.002323677 -0.006952324 0.009387524 6 6 -0.004153184 0.013877971 0.012033506 7 1 0.000609736 -0.001488963 0.003081497 8 1 0.000198240 0.005160652 0.001074584 9 1 -0.001853977 0.000402322 0.003481102 10 1 0.005961431 -0.001486844 0.002605372 11 1 -0.000413518 -0.002640745 0.000721161 12 1 -0.000836374 -0.000929757 0.001409262 13 1 -0.001205000 -0.000388439 0.000290311 14 1 -0.001523584 0.001182386 -0.002896118 15 6 0.014960861 0.004288541 0.007635077 16 6 -0.016698143 0.005306308 -0.017612808 17 6 -0.004171154 -0.013533555 -0.007731429 18 6 0.004225104 0.002834092 0.004665214 19 8 0.000288441 -0.001375943 -0.004470907 20 8 -0.006867869 0.001389921 -0.005624271 21 8 0.000674691 0.001659843 -0.004316786 22 1 -0.012976210 -0.020101082 -0.049989559 23 1 -0.006457739 -0.004606054 -0.022521699 ------------------------------------------------------------------- Cartesian Forces: Max 0.049989559 RMS 0.010807290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039451267 RMS 0.005731263 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 --- -0.05547 0.00397 0.00740 0.00863 0.01130 Eigenvalues --- 0.01275 0.01610 0.01866 0.01933 0.02088 Eigenvalues --- 0.02282 0.02474 0.02786 0.03510 0.03806 Eigenvalues --- 0.03832 0.04039 0.04117 0.04401 0.04475 Eigenvalues --- 0.04753 0.04816 0.05551 0.06669 0.07727 Eigenvalues --- 0.08339 0.08801 0.09294 0.10484 0.11143 Eigenvalues --- 0.11285 0.11335 0.12150 0.12356 0.15111 Eigenvalues --- 0.15623 0.16629 0.18023 0.19817 0.27740 Eigenvalues --- 0.31913 0.32717 0.35119 0.38074 0.38359 Eigenvalues --- 0.39047 0.39205 0.40020 0.40389 0.40830 Eigenvalues --- 0.41536 0.41695 0.42401 0.44504 0.45725 Eigenvalues --- 0.49299 0.51348 0.54032 0.60006 0.64129 Eigenvalues --- 0.65093 0.69410 0.793271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D83 D80 D55 1 0.56965 0.30266 0.20031 0.18549 0.18068 D46 D94 D93 D56 R7 1 -0.17317 -0.16994 -0.16272 0.16016 0.15914 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02842 -0.09651 0.01800 -0.05547 2 R2 -0.02366 0.06756 -0.00017 0.00397 3 R3 0.00892 0.00509 -0.00297 0.00740 4 R4 0.06583 -0.01165 0.00469 0.00863 5 R5 0.01207 -0.00112 -0.00076 0.01130 6 R6 0.04107 0.30266 -0.00116 0.01275 7 R7 0.40951 0.15914 0.00325 0.01610 8 R8 0.06730 0.01646 0.02037 0.01866 9 R9 0.01816 0.00974 0.00242 0.01933 10 R10 0.01957 0.00489 0.00924 0.02088 11 R11 0.05535 -0.02104 0.01206 0.02282 12 R12 0.01872 0.01139 -0.00225 0.02474 13 R13 0.01968 0.00553 0.00076 0.02786 14 R14 0.02342 -0.13483 0.00812 0.03510 15 R15 0.01091 0.00128 -0.01309 0.03806 16 R16 -0.00362 0.56965 0.01074 0.03832 17 R17 0.00934 0.00517 -0.00735 0.04039 18 R18 0.05865 0.02192 -0.00767 0.04117 19 R19 0.00049 0.00087 -0.01838 0.04401 20 R20 -0.12255 0.01351 0.00964 0.04475 21 R21 0.01334 -0.12827 -0.01183 0.04753 22 R22 0.00038 -0.00389 -0.01552 0.04816 23 R23 0.05773 0.01747 -0.02409 0.05551 24 R24 0.00774 -0.03772 0.01888 0.06669 25 R25 0.00223 0.00781 -0.01071 0.07727 26 R26 -0.13896 0.02956 0.02893 0.08339 27 A1 -0.01218 0.02598 -0.00145 0.08801 28 A2 -0.00049 0.00808 0.00185 0.09294 29 A3 0.01003 -0.03480 0.01805 0.10484 30 A4 -0.02857 0.01066 -0.00013 0.11143 31 A5 -0.01234 0.00672 0.01266 0.11285 32 A6 0.07322 0.01094 -0.00488 0.11335 33 A7 0.08963 0.04073 -0.00359 0.12150 34 A8 -0.03062 0.01494 0.00923 0.12356 35 A9 0.08775 -0.05316 0.00361 0.15111 36 A10 0.06602 -0.10284 0.00715 0.15623 37 A11 0.00167 -0.03396 0.00937 0.16629 38 A12 0.00280 -0.01227 -0.00652 0.18023 39 A13 -0.02872 0.00240 -0.00599 0.19817 40 A14 0.00743 -0.01066 0.00936 0.27740 41 A15 0.00695 0.01282 -0.00165 0.31913 42 A16 0.01552 -0.01663 0.00194 0.32717 43 A17 0.00647 0.02013 0.00052 0.35119 44 A18 -0.00606 -0.00748 -0.00034 0.38074 45 A19 -0.03589 0.01038 0.00025 0.38359 46 A20 0.01678 -0.01960 0.00019 0.39047 47 A21 0.01022 0.02554 0.00046 0.39205 48 A22 0.00701 -0.02443 0.00095 0.40020 49 A23 0.01107 0.01323 0.00160 0.40389 50 A24 -0.00695 -0.00526 0.00001 0.40830 51 A25 -0.01410 0.03996 0.00237 0.41536 52 A26 -0.01921 -0.00047 -0.00456 0.41695 53 A27 0.09685 -0.12103 0.00515 0.42401 54 A28 -0.00758 0.00920 0.00009 0.44504 55 A29 0.06985 -0.04409 0.00303 0.45725 56 A30 -0.03143 0.00608 0.00109 0.49299 57 A31 -0.00833 0.00938 0.00080 0.51348 58 A32 0.00751 -0.02974 -0.00255 0.54032 59 A33 -0.00051 0.02238 -0.00389 0.60006 60 A34 -0.00573 -0.00653 -0.01286 0.64129 61 A35 0.03053 0.00584 0.00098 0.65093 62 A36 -0.01849 0.00589 0.01881 0.69410 63 A37 -0.04409 -0.01117 -0.00314 0.79327 64 A38 -0.01165 -0.01925 0.000001000.00000 65 A39 0.18377 -0.04512 0.000001000.00000 66 A40 -0.00187 0.01658 0.000001000.00000 67 A41 -0.02588 -0.01485 0.000001000.00000 68 A42 -0.01067 0.01908 0.000001000.00000 69 A43 -0.00644 -0.01771 0.000001000.00000 70 A44 -0.05903 0.01296 0.000001000.00000 71 A45 0.19504 -0.14858 0.000001000.00000 72 A46 -0.00543 0.01780 0.000001000.00000 73 A47 -0.00502 0.03334 0.000001000.00000 74 A48 -0.03125 -0.00314 0.000001000.00000 75 A49 -0.00362 -0.00764 0.000001000.00000 76 A50 0.04876 0.01470 0.000001000.00000 77 A51 -0.04338 -0.00664 0.000001000.00000 78 A52 0.01650 -0.02070 0.000001000.00000 79 A53 -0.16322 0.09370 0.000001000.00000 80 D1 0.18564 -0.09998 0.000001000.00000 81 D2 -0.00334 -0.01431 0.000001000.00000 82 D3 0.04359 -0.04591 0.000001000.00000 83 D4 0.06166 -0.00494 0.000001000.00000 84 D5 0.16481 -0.10882 0.000001000.00000 85 D6 -0.02417 -0.02315 0.000001000.00000 86 D7 0.02276 -0.05475 0.000001000.00000 87 D8 0.04083 -0.01378 0.000001000.00000 88 D9 -0.00870 -0.04087 0.000001000.00000 89 D10 -0.02358 -0.01703 0.000001000.00000 90 D11 0.01330 -0.03546 0.000001000.00000 91 D12 -0.00158 -0.01162 0.000001000.00000 92 D13 -0.17412 0.10039 0.000001000.00000 93 D14 -0.16905 0.07097 0.000001000.00000 94 D15 -0.16866 0.06338 0.000001000.00000 95 D16 -0.00218 0.02235 0.000001000.00000 96 D17 0.00289 -0.00707 0.000001000.00000 97 D18 0.00328 -0.01466 0.000001000.00000 98 D19 -0.04032 0.08289 0.000001000.00000 99 D20 -0.03525 0.05348 0.000001000.00000 100 D21 -0.03486 0.04588 0.000001000.00000 101 D22 -0.02265 0.09512 0.000001000.00000 102 D23 -0.01757 0.06570 0.000001000.00000 103 D24 -0.01719 0.05811 0.000001000.00000 104 D25 -0.06202 0.00106 0.000001000.00000 105 D26 -0.02134 0.00104 0.000001000.00000 106 D27 -0.03550 -0.02192 0.000001000.00000 107 D28 -0.05067 -0.00502 0.000001000.00000 108 D29 -0.00999 -0.00504 0.000001000.00000 109 D30 -0.02414 -0.02800 0.000001000.00000 110 D31 -0.04777 0.00355 0.000001000.00000 111 D32 -0.00709 0.00354 0.000001000.00000 112 D33 -0.02124 -0.01942 0.000001000.00000 113 D34 0.01032 -0.00479 0.000001000.00000 114 D35 -0.03408 -0.02861 0.000001000.00000 115 D36 -0.01962 -0.00201 0.000001000.00000 116 D37 0.00694 0.03786 0.000001000.00000 117 D38 0.00238 -0.00279 0.000001000.00000 118 D39 0.00884 -0.00483 0.000001000.00000 119 D40 0.00660 0.06452 0.000001000.00000 120 D41 0.00203 0.02387 0.000001000.00000 121 D42 0.00849 0.02182 0.000001000.00000 122 D43 0.00217 0.07060 0.000001000.00000 123 D44 -0.00239 0.02995 0.000001000.00000 124 D45 0.00407 0.02791 0.000001000.00000 125 D46 0.16419 -0.17317 0.000001000.00000 126 D47 0.00951 0.01052 0.000001000.00000 127 D48 0.01980 -0.04242 0.000001000.00000 128 D49 0.16258 -0.13545 0.000001000.00000 129 D50 0.00790 0.04824 0.000001000.00000 130 D51 0.01819 -0.00470 0.000001000.00000 131 D52 0.16130 -0.12323 0.000001000.00000 132 D53 0.00661 0.06046 0.000001000.00000 133 D54 0.01690 0.00752 0.000001000.00000 134 D55 -0.17719 0.18068 0.000001000.00000 135 D56 -0.16293 0.16016 0.000001000.00000 136 D57 -0.01365 -0.00996 0.000001000.00000 137 D58 0.00061 -0.03048 0.000001000.00000 138 D59 -0.01820 0.00816 0.000001000.00000 139 D60 -0.00394 -0.01235 0.000001000.00000 140 D61 -0.00874 0.05830 0.000001000.00000 141 D62 0.03860 0.04052 0.000001000.00000 142 D63 -0.00398 0.09481 0.000001000.00000 143 D64 0.01269 0.01139 0.000001000.00000 144 D65 0.06003 -0.00639 0.000001000.00000 145 D66 0.01745 0.04790 0.000001000.00000 146 D67 0.00049 0.01692 0.000001000.00000 147 D68 0.04783 -0.00086 0.000001000.00000 148 D69 0.00526 0.05344 0.000001000.00000 149 D70 0.04641 -0.01356 0.000001000.00000 150 D71 0.00276 -0.03324 0.000001000.00000 151 D72 -0.14687 0.05090 0.000001000.00000 152 D73 0.09488 0.02886 0.000001000.00000 153 D74 0.05123 0.00917 0.000001000.00000 154 D75 -0.09840 0.09331 0.000001000.00000 155 D76 0.00029 0.04268 0.000001000.00000 156 D77 -0.04349 0.00842 0.000001000.00000 157 D78 0.01023 -0.01946 0.000001000.00000 158 D79 -0.06692 -0.00396 0.000001000.00000 159 D80 -0.23782 0.18549 0.000001000.00000 160 D81 0.07311 -0.00463 0.000001000.00000 161 D82 -0.00404 0.01086 0.000001000.00000 162 D83 -0.17493 0.20031 0.000001000.00000 163 D84 0.23538 -0.08797 0.000001000.00000 164 D85 0.15823 -0.07247 0.000001000.00000 165 D86 -0.01266 0.11698 0.000001000.00000 166 D87 0.05830 -0.03370 0.000001000.00000 167 D88 -0.12375 0.06697 0.000001000.00000 168 D89 -0.04353 0.01320 0.000001000.00000 169 D90 -0.07328 0.00598 0.000001000.00000 170 D91 0.00437 0.01504 0.000001000.00000 171 D92 -0.02539 0.00782 0.000001000.00000 172 D93 0.15386 -0.16272 0.000001000.00000 173 D94 0.12410 -0.16994 0.000001000.00000 174 D95 -0.00283 -0.03519 0.000001000.00000 175 D96 0.02504 -0.02838 0.000001000.00000 RFO step: Lambda0=5.328319360D-03 Lambda=-4.70626949D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.03620375 RMS(Int)= 0.00158776 Iteration 2 RMS(Cart)= 0.00142658 RMS(Int)= 0.00052327 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00052327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67326 -0.00236 0.00000 -0.01524 -0.01507 2.65820 R2 2.61042 0.00744 0.00000 0.01148 0.01176 2.62218 R3 2.07588 0.00136 0.00000 0.00127 0.00127 2.07715 R4 2.82682 0.00843 0.00000 0.00062 0.00042 2.82725 R5 2.08440 0.00204 0.00000 0.00035 0.00035 2.08475 R6 3.67882 0.03092 0.00000 0.08011 0.07994 3.75875 R7 3.30780 0.03945 0.00000 0.21954 0.21976 3.52756 R8 2.84410 0.00697 0.00000 0.01161 0.01179 2.85589 R9 2.12009 0.00199 0.00000 0.00143 0.00143 2.12152 R10 2.12653 0.00220 0.00000 0.00302 0.00302 2.12955 R11 2.79300 0.00771 0.00000 0.01157 0.01192 2.80491 R12 2.12366 0.00191 0.00000 0.00023 0.00023 2.12389 R13 2.12714 0.00218 0.00000 0.00244 0.00244 2.12958 R14 2.63775 -0.00307 0.00000 0.00370 0.00380 2.64156 R15 2.07739 0.00202 0.00000 0.00307 0.00307 2.08047 R16 4.19118 0.03281 0.00000 -0.02668 -0.02705 4.16413 R17 2.07830 0.00122 0.00000 0.00072 0.00072 2.07901 R18 2.79790 0.00687 0.00000 0.00749 0.00758 2.80548 R19 2.66069 0.00047 0.00000 0.00085 0.00047 2.66116 R20 2.31176 -0.00589 0.00000 -0.00202 -0.00202 2.30974 R21 2.68015 -0.00459 0.00000 -0.00429 -0.00428 2.67586 R22 2.05726 0.00255 0.00000 0.00098 0.00106 2.05832 R23 2.78744 0.00654 0.00000 0.00794 0.00810 2.79554 R24 2.05614 0.00141 0.00000 0.01142 0.01142 2.06755 R25 2.66769 0.00178 0.00000 0.00054 0.00021 2.66790 R26 2.30451 0.00278 0.00000 0.01876 0.01876 2.32326 A1 2.07692 -0.00060 0.00000 -0.00650 -0.00683 2.07009 A2 2.08726 0.00081 0.00000 0.00606 0.00620 2.09346 A3 2.11070 -0.00051 0.00000 -0.00128 -0.00115 2.10955 A4 2.09900 -0.00078 0.00000 -0.00467 -0.00578 2.09322 A5 2.11075 -0.00034 0.00000 -0.00466 -0.00457 2.10617 A6 1.63484 0.00363 0.00000 0.01373 0.01398 1.64882 A7 1.37394 0.00651 0.00000 0.02568 0.02615 1.40010 A8 1.98793 -0.00238 0.00000 -0.00577 -0.00556 1.98237 A9 1.62992 0.00621 0.00000 0.03093 0.03129 1.66121 A10 2.21680 0.00116 0.00000 0.01163 0.01153 2.22833 A11 1.83660 -0.00178 0.00000 -0.00967 -0.00998 1.82663 A12 1.52265 0.00014 0.00000 -0.00491 -0.00490 1.51776 A13 2.01364 -0.00194 0.00000 -0.00685 -0.00741 2.00623 A14 1.90259 0.00011 0.00000 -0.00060 -0.00046 1.90213 A15 1.89220 0.00127 0.00000 -0.00081 -0.00059 1.89161 A16 1.93841 0.00145 0.00000 0.00334 0.00344 1.94184 A17 1.86949 0.00020 0.00000 0.00372 0.00394 1.87343 A18 1.83857 -0.00103 0.00000 0.00197 0.00186 1.84043 A19 2.00303 -0.00284 0.00000 -0.00978 -0.00978 1.99326 A20 1.93886 0.00147 0.00000 0.00198 0.00190 1.94076 A21 1.87976 0.00081 0.00000 0.00261 0.00267 1.88243 A22 1.89260 0.00018 0.00000 0.00472 0.00479 1.89739 A23 1.90336 0.00148 0.00000 -0.00168 -0.00176 1.90160 A24 1.83889 -0.00093 0.00000 0.00308 0.00308 1.84196 A25 2.13115 0.00073 0.00000 -0.01335 -0.01528 2.11587 A26 2.01701 -0.00182 0.00000 -0.00119 -0.00123 2.01579 A27 1.53329 0.00663 0.00000 0.05344 0.05403 1.58732 A28 2.09699 -0.00068 0.00000 -0.00238 -0.00238 2.09461 A29 1.55859 0.00266 0.00000 0.02838 0.02883 1.58742 A30 1.88487 -0.00313 0.00000 -0.02734 -0.02763 1.85724 A31 2.09452 -0.00073 0.00000 -0.00714 -0.00759 2.08693 A32 2.09991 -0.00033 0.00000 0.00113 0.00131 2.10122 A33 2.08410 0.00090 0.00000 0.00442 0.00455 2.08864 A34 1.89985 -0.00021 0.00000 -0.00122 -0.00103 1.89882 A35 2.33990 0.00219 0.00000 0.00604 0.00581 2.34571 A36 2.03355 -0.00141 0.00000 -0.00155 -0.00179 2.03177 A37 1.97194 -0.00227 0.00000 -0.03142 -0.03184 1.94010 A38 1.93129 -0.00129 0.00000 -0.00719 -0.00747 1.92383 A39 1.10307 0.00657 0.00000 0.07481 0.07504 1.17811 A40 1.86913 0.00023 0.00000 0.00004 0.00002 1.86915 A41 2.14764 -0.00142 0.00000 -0.00659 -0.00621 2.14144 A42 2.23521 0.00026 0.00000 -0.00455 -0.00585 2.22936 A43 1.86505 -0.00249 0.00000 -0.00118 -0.00139 1.86367 A44 2.01709 -0.00299 0.00000 -0.04355 -0.04394 1.97315 A45 1.14441 0.01044 0.00000 0.11308 0.11455 1.25896 A46 1.86495 0.00070 0.00000 0.00149 0.00115 1.86611 A47 2.26167 0.00017 0.00000 -0.01974 -0.02366 2.23802 A48 2.12182 -0.00254 0.00000 -0.00521 -0.00500 2.11682 A49 1.90501 -0.00073 0.00000 -0.00224 -0.00190 1.90312 A50 2.34106 0.00336 0.00000 0.00186 0.00163 2.34269 A51 2.03515 -0.00248 0.00000 0.00127 0.00106 2.03621 A52 1.88527 -0.00002 0.00000 0.00197 0.00179 1.88707 A53 1.44999 -0.00166 0.00000 -0.05605 -0.05586 1.39413 D1 0.45216 0.00941 0.00000 0.06091 0.06088 0.51304 D2 3.13498 -0.00005 0.00000 0.02119 0.02106 -3.12715 D3 -1.22482 0.00012 0.00000 0.01732 0.01697 -1.20785 D4 -1.75509 0.00443 0.00000 0.03328 0.03319 -1.72190 D5 -2.82626 0.00688 0.00000 0.04680 0.04693 -2.77933 D6 -0.14344 -0.00258 0.00000 0.00708 0.00711 -0.13633 D7 1.77995 -0.00241 0.00000 0.00321 0.00302 1.78297 D8 1.24968 0.00190 0.00000 0.01917 0.01924 1.26891 D9 -0.03261 -0.00079 0.00000 0.00782 0.00805 -0.02455 D10 3.00490 -0.00257 0.00000 -0.00972 -0.00943 2.99546 D11 -3.03547 0.00166 0.00000 0.02155 0.02155 -3.01392 D12 0.00203 -0.00011 0.00000 0.00400 0.00406 0.00609 D13 -0.43989 -0.00887 0.00000 -0.05809 -0.05804 -0.49792 D14 1.75468 -0.00831 0.00000 -0.05934 -0.05945 1.69523 D15 -2.53563 -0.00879 0.00000 -0.05776 -0.05781 -2.59343 D16 3.13016 -0.00051 0.00000 -0.02125 -0.02112 3.10904 D17 -0.95846 0.00005 0.00000 -0.02250 -0.02253 -0.98099 D18 1.03442 -0.00044 0.00000 -0.02092 -0.02089 1.01353 D19 1.23990 -0.00105 0.00000 -0.02432 -0.02403 1.21587 D20 -2.84872 -0.00049 0.00000 -0.02557 -0.02544 -2.87416 D21 -0.85584 -0.00098 0.00000 -0.02399 -0.02379 -0.87964 D22 1.28788 0.00066 0.00000 -0.01685 -0.01677 1.27111 D23 -2.80074 0.00122 0.00000 -0.01810 -0.01818 -2.81892 D24 -0.80786 0.00074 0.00000 -0.01652 -0.01653 -0.82440 D25 3.14123 -0.00326 0.00000 -0.03199 -0.03148 3.10975 D26 1.04557 -0.00109 0.00000 -0.00554 -0.00561 1.03997 D27 -1.10500 -0.00263 0.00000 -0.01195 -0.01217 -1.11718 D28 1.03560 -0.00354 0.00000 -0.03213 -0.03142 1.00418 D29 -1.06006 -0.00138 0.00000 -0.00569 -0.00554 -1.06560 D30 3.07255 -0.00292 0.00000 -0.01209 -0.01211 3.06044 D31 -0.98716 -0.00274 0.00000 -0.03438 -0.03385 -1.02101 D32 -3.08282 -0.00058 0.00000 -0.00794 -0.00797 -3.09079 D33 1.04979 -0.00212 0.00000 -0.01435 -0.01454 1.03525 D34 2.00025 0.00046 0.00000 -0.00001 -0.00037 1.99988 D35 -0.08635 -0.00370 0.00000 -0.01574 -0.01582 -0.10217 D36 -2.14830 -0.00113 0.00000 -0.00823 -0.00848 -2.15677 D37 0.03866 0.00087 0.00000 -0.00845 -0.00860 0.03006 D38 2.19329 0.00012 0.00000 -0.00801 -0.00815 2.18514 D39 -2.08444 0.00025 0.00000 -0.00177 -0.00190 -2.08634 D40 -2.13739 0.00104 0.00000 -0.00500 -0.00497 -2.14236 D41 0.01724 0.00029 0.00000 -0.00456 -0.00451 0.01272 D42 2.02269 0.00042 0.00000 0.00168 0.00173 2.02442 D43 2.14679 0.00140 0.00000 -0.01115 -0.01121 2.13558 D44 -1.98177 0.00065 0.00000 -0.01071 -0.01076 -1.99253 D45 0.02369 0.00078 0.00000 -0.00447 -0.00451 0.01918 D46 0.36930 0.00750 0.00000 0.07301 0.07260 0.44190 D47 -3.06507 0.00068 0.00000 0.00931 0.00918 -3.05589 D48 -1.16352 0.00023 0.00000 0.00501 0.00516 -1.15836 D49 -1.80983 0.00749 0.00000 0.07375 0.07343 -1.73640 D50 1.03898 0.00067 0.00000 0.01006 0.01001 1.04899 D51 2.94053 0.00022 0.00000 0.00576 0.00599 2.94652 D52 2.47949 0.00772 0.00000 0.06850 0.06818 2.54767 D53 -0.95488 0.00090 0.00000 0.00480 0.00476 -0.95012 D54 0.94667 0.00045 0.00000 0.00050 0.00074 0.94741 D55 -0.39151 -0.00839 0.00000 -0.07666 -0.07634 -0.46785 D56 2.85323 -0.00656 0.00000 -0.05908 -0.05880 2.79443 D57 3.05592 -0.00110 0.00000 -0.01020 -0.01016 3.04575 D58 0.01747 0.00073 0.00000 0.00738 0.00739 0.02485 D59 1.12734 0.00108 0.00000 0.00492 0.00502 1.13236 D60 -1.91111 0.00291 0.00000 0.02250 0.02256 -1.88855 D61 1.14648 -0.00048 0.00000 -0.01963 -0.01949 1.12699 D62 -0.92594 0.00223 0.00000 0.00582 0.00562 -0.92032 D63 -2.93033 0.00099 0.00000 -0.03623 -0.03404 -2.96437 D64 -0.98570 -0.00081 0.00000 -0.00275 -0.00367 -0.98937 D65 -3.05813 0.00189 0.00000 0.02269 0.02144 -3.03669 D66 1.22068 0.00065 0.00000 -0.01936 -0.01822 1.20246 D67 -3.10821 -0.00050 0.00000 -0.00575 -0.00632 -3.11453 D68 1.10255 0.00221 0.00000 0.01969 0.01879 1.12134 D69 -0.90183 0.00097 0.00000 -0.02235 -0.02087 -0.92270 D70 -2.12014 0.00173 0.00000 0.02643 0.02634 -2.09380 D71 0.01077 -0.00116 0.00000 -0.00233 -0.00219 0.00859 D72 2.90566 -0.00469 0.00000 -0.04582 -0.04558 2.86008 D73 0.86023 0.00619 0.00000 0.05263 0.05246 0.91269 D74 2.99114 0.00330 0.00000 0.02387 0.02393 3.01508 D75 -0.39716 -0.00023 0.00000 -0.01962 -0.01946 -0.41662 D76 0.00965 0.00166 0.00000 0.00171 0.00154 0.01118 D77 -3.00269 -0.00227 0.00000 -0.02009 -0.02006 -3.02275 D78 -0.03853 0.00139 0.00000 0.01052 0.01066 -0.02788 D79 2.13035 -0.00319 0.00000 -0.04121 -0.04147 2.08888 D80 -1.29395 -0.01026 0.00000 -0.13444 -0.13349 -1.42744 D81 -2.19469 0.00484 0.00000 0.05374 0.05409 -2.14060 D82 -0.02581 0.00026 0.00000 0.00202 0.00197 -0.02384 D83 2.83308 -0.00680 0.00000 -0.09122 -0.09005 2.74303 D84 1.20993 0.00892 0.00000 0.10044 0.10035 1.31029 D85 -2.90437 0.00433 0.00000 0.04871 0.04823 -2.85614 D86 -0.04548 -0.00273 0.00000 -0.04452 -0.04379 -0.08927 D87 1.76526 0.00141 0.00000 0.00532 0.00526 1.77052 D88 -1.67736 -0.00298 0.00000 -0.04718 -0.04671 -1.72407 D89 2.10511 -0.00370 0.00000 -0.02797 -0.02771 2.07740 D90 -0.96443 -0.00627 0.00000 -0.04423 -0.04424 -1.00867 D91 0.03262 0.00076 0.00000 -0.00105 -0.00110 0.03152 D92 -3.03691 -0.00181 0.00000 -0.01732 -0.01764 -3.05455 D93 -2.85388 0.00666 0.00000 0.08607 0.08694 -2.76694 D94 0.35977 0.00409 0.00000 0.06980 0.07041 0.43018 D95 -0.02594 -0.00146 0.00000 -0.00038 -0.00025 -0.02619 D96 3.05782 0.00086 0.00000 0.01273 0.01307 3.07089 Item Value Threshold Converged? Maximum Force 0.039451 0.000450 NO RMS Force 0.005731 0.000300 NO Maximum Displacement 0.222984 0.001800 NO RMS Displacement 0.036844 0.001200 NO Predicted change in Energy=-2.195173D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672044 1.128992 0.311240 2 6 0 -0.305947 1.119862 -0.023998 3 6 0 0.534296 2.330433 0.234589 4 6 0 -0.212280 3.643950 0.199475 5 6 0 -1.669684 3.509184 -0.047405 6 6 0 -2.355212 2.336413 0.282208 7 1 0 -0.059705 4.223651 1.150185 8 1 0 0.240095 4.276822 -0.615868 9 1 0 1.077482 2.196837 1.207969 10 1 0 1.338280 2.379914 -0.553497 11 1 0 0.266949 0.177074 -0.025350 12 1 0 -2.209409 0.180161 0.449649 13 1 0 -3.448393 2.360432 0.403639 14 1 0 -2.220561 4.455570 -0.161194 15 6 0 0.668371 1.644432 -2.682506 16 6 0 -0.615486 1.523494 -1.946905 17 6 0 -1.292305 2.759596 -2.084901 18 6 0 -0.410953 3.647201 -2.874713 19 8 0 0.753701 2.936144 -3.236851 20 8 0 1.659668 0.938215 -2.794376 21 8 0 -0.464985 4.827409 -3.214804 22 1 0 -1.035139 0.563291 -1.649757 23 1 0 -2.364309 2.958397 -1.993557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406658 0.000000 3 C 2.513418 1.496114 0.000000 4 C 2.910054 2.535692 1.511270 0.000000 5 C 2.407062 2.751216 2.515254 1.484297 0.000000 6 C 1.387598 2.402758 2.889907 2.511704 1.397851 7 H 3.588925 3.327589 2.185276 1.123914 2.129957 8 H 3.797978 3.258047 2.144356 1.126923 2.135339 9 H 3.082905 2.142776 1.122660 2.185105 3.293196 10 H 3.372629 2.138126 1.126907 2.137520 3.252573 11 H 2.186123 1.103204 2.185405 3.507055 3.854088 12 H 1.099181 2.174982 3.492540 4.006113 3.408924 13 H 2.163423 3.405416 3.986388 3.487338 2.164920 14 H 3.404436 3.848574 3.501727 2.195905 1.100936 15 C 3.834805 2.879607 2.999669 3.616550 3.985920 16 C 2.524116 1.989047 2.594623 3.043987 2.943195 17 C 2.923108 2.812286 2.983402 2.677108 2.203562 18 C 4.252297 3.811175 3.506442 3.080603 3.097922 19 O 4.662508 3.839813 3.530712 3.639017 4.046447 20 O 4.558678 3.401710 3.518432 4.448408 5.023974 21 O 5.250549 4.894123 4.373988 3.622394 3.636128 22 H 2.138031 1.866705 3.022693 3.686084 3.412985 23 H 3.022919 3.390609 3.709567 3.148110 2.138545 6 7 8 9 10 6 C 0.000000 7 H 3.095870 0.000000 8 H 3.362640 1.792108 0.000000 9 H 3.558075 2.324760 2.890318 0.000000 10 H 3.787107 2.873371 2.192752 1.790055 0.000000 11 H 3.410728 4.226508 4.142145 2.501495 2.505832 12 H 2.167652 4.632687 4.890606 3.930099 4.293170 13 H 1.100167 3.938543 4.279823 4.599701 4.881468 14 H 2.169231 2.538267 2.508686 4.225348 4.138550 15 C 4.290737 4.676749 3.374002 3.950736 2.349976 16 C 2.942181 4.146289 3.175609 3.643180 2.547988 17 C 2.629080 3.758795 2.609269 4.095800 3.067464 18 C 3.932488 4.081112 2.433653 4.581188 3.170785 19 O 4.733793 4.643855 2.988438 4.517503 2.802055 20 O 5.247818 5.413861 4.231711 4.235780 2.683901 21 O 4.691174 4.425144 2.748591 5.372153 4.040365 22 H 2.935821 4.710561 4.060229 3.911296 3.183555 23 H 2.359248 4.098192 3.227877 4.761897 4.014671 11 12 13 14 15 11 H 0.000000 12 H 2.521504 0.000000 13 H 4.330687 2.508143 0.000000 14 H 4.950928 4.318840 2.493233 0.000000 15 C 3.061822 4.498455 5.194679 4.754517 0.000000 16 C 2.506774 3.176256 3.775034 3.789735 1.484596 17 C 3.652731 3.730751 3.316757 2.727386 2.333446 18 C 4.540948 5.128957 4.650743 3.360257 2.283193 19 O 4.261823 5.474098 5.589473 4.540325 1.408226 20 O 3.191631 5.105693 6.192115 5.861878 1.222263 21 O 5.686296 6.169938 5.299040 3.541870 3.420406 22 H 2.117379 2.435817 3.642794 4.332537 2.266579 23 H 4.305010 3.702950 2.698027 2.370600 3.376137 16 17 18 19 20 16 C 0.000000 17 C 1.416006 0.000000 18 C 2.326541 1.479334 0.000000 19 O 2.352491 2.354633 1.411794 0.000000 20 O 2.497416 3.540470 3.410650 2.237919 0.000000 21 O 3.542043 2.497396 1.229419 2.250014 4.451600 22 H 1.089217 2.253716 3.376482 3.368864 2.951729 23 H 2.262632 1.094102 2.250887 3.356823 4.573274 21 22 23 21 O 0.000000 22 H 4.577897 0.000000 23 H 2.931225 2.760692 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 -2.271767 -0.789507 -0.724513 2 6 0 -1.323578 -1.388839 0.124266 3 6 0 -0.949166 -0.725203 1.411807 4 6 0 -1.073549 0.780939 1.412397 5 6 0 -1.587426 1.349643 0.141318 6 6 0 -2.387396 0.593258 -0.720028 7 1 0 -1.726967 1.134414 2.255773 8 1 0 -0.053180 1.211828 1.620091 9 1 0 -1.545308 -1.183215 2.245597 10 1 0 0.126096 -0.973492 1.640022 11 1 0 -1.193520 -2.484261 0.138228 12 1 0 -2.800210 -1.397197 -1.472616 13 1 0 -3.017123 1.101538 -1.465321 14 1 0 -1.607141 2.449101 0.087816 15 6 0 1.519051 -1.117434 -0.247131 16 6 0 0.245529 -0.708581 -0.891342 17 6 0 0.231291 0.706976 -0.924017 18 6 0 1.477329 1.165248 -0.271480 19 8 0 2.240775 0.039169 0.105693 20 8 0 1.983925 -2.183852 0.127797 21 8 0 1.929630 2.266459 0.035486 22 1 0 -0.364398 -1.395033 -1.477147 23 1 0 -0.334792 1.363114 -1.591918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2513636 0.8457311 0.6423367 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 469.4345133724 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.004015 0.002861 0.008498 Ang= -1.13 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) = -0.175889209102E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003185793 -0.000495319 0.014797801 2 6 0.008316850 0.016963923 0.023127550 3 6 0.008028866 -0.003516479 0.003646057 4 6 0.000535541 0.006482547 0.001940734 5 6 0.005583200 -0.006084974 0.006808018 6 6 -0.000986963 0.007001966 0.006227468 7 1 -0.000044013 -0.002098762 0.002250216 8 1 -0.000423033 0.003484184 0.001229084 9 1 -0.002517035 0.000804033 0.002555652 10 1 0.003775636 -0.001570846 0.002379171 11 1 -0.000999026 -0.002245141 -0.001360784 12 1 -0.000530873 -0.000213334 0.001225374 13 1 -0.000418666 -0.000393769 0.000156407 14 1 -0.000662467 -0.000121450 -0.003608383 15 6 0.009543149 0.004024439 0.008689695 16 6 -0.010235959 -0.000172012 -0.007430186 17 6 -0.009208676 -0.005283096 -0.001677174 18 6 0.002322429 0.018646680 -0.000321050 19 8 -0.001112112 0.001511741 -0.003233297 20 8 -0.005378439 0.000844088 -0.004630366 21 8 0.002097194 -0.019415806 0.002452683 22 1 -0.010096035 -0.014014887 -0.039263085 23 1 -0.000775360 -0.004137727 -0.015961586 ------------------------------------------------------------------- Cartesian Forces: Max 0.039263085 RMS 0.008444067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028324720 RMS 0.004001945 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 --- -0.05720 0.00397 0.00750 0.00888 0.01131 Eigenvalues --- 0.01273 0.01608 0.01874 0.01933 0.02081 Eigenvalues --- 0.02297 0.02475 0.02795 0.03506 0.03771 Eigenvalues --- 0.03823 0.04043 0.04117 0.04438 0.04466 Eigenvalues --- 0.04727 0.04797 0.05559 0.06654 0.07722 Eigenvalues --- 0.08412 0.08801 0.09293 0.10543 0.11128 Eigenvalues --- 0.11278 0.11321 0.12114 0.12373 0.15141 Eigenvalues --- 0.15569 0.16672 0.18044 0.19840 0.27764 Eigenvalues --- 0.31956 0.32789 0.35108 0.38088 0.38370 Eigenvalues --- 0.39047 0.39205 0.40032 0.40402 0.40831 Eigenvalues --- 0.41536 0.41699 0.42397 0.44541 0.45765 Eigenvalues --- 0.49312 0.51364 0.54065 0.60061 0.64141 Eigenvalues --- 0.65371 0.69386 0.795141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D83 D80 D55 1 0.56956 0.30267 0.19464 0.18420 0.17960 D46 D94 D93 D56 A45 1 -0.17215 -0.17020 -0.16454 0.16115 -0.15445 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03083 -0.10271 0.00606 -0.05720 2 R2 -0.02399 0.06844 0.00041 0.00397 3 R3 0.00457 0.00543 -0.00022 0.00750 4 R4 0.05769 -0.01168 0.00179 0.00888 5 R5 0.00737 -0.00157 0.00163 0.01131 6 R6 0.00076 0.30267 0.00303 0.01273 7 R7 0.38376 0.14424 0.00364 0.01608 8 R8 0.05969 0.01537 -0.01726 0.01874 9 R9 0.01064 0.01005 0.00299 0.01933 10 R10 0.01173 0.00529 0.00756 0.02081 11 R11 0.05209 -0.02268 0.01013 0.02297 12 R12 0.01081 0.01156 -0.00202 0.02475 13 R13 0.01174 0.00607 0.00111 0.02795 14 R14 0.03044 -0.13198 0.00737 0.03506 15 R15 0.00702 0.00170 -0.01380 0.03771 16 R16 -0.06942 0.56956 0.00223 0.03823 17 R17 0.00473 0.00533 -0.00483 0.04043 18 R18 0.05029 0.02212 -0.00516 0.04117 19 R19 -0.00211 0.00182 -0.01516 0.04438 20 R20 -0.10054 0.01272 -0.00493 0.04466 21 R21 0.02157 -0.12598 -0.01092 0.04727 22 R22 -0.00241 -0.00740 -0.00491 0.04797 23 R23 0.05057 0.01617 -0.01524 0.05559 24 R24 0.00633 -0.03400 0.01147 0.06654 25 R25 -0.00082 0.00796 -0.00636 0.07722 26 R26 -0.11157 0.05449 0.01752 0.08412 27 A1 -0.01391 0.02623 -0.00088 0.08801 28 A2 0.00142 0.00830 0.00110 0.09293 29 A3 0.01106 -0.03559 0.01072 0.10543 30 A4 -0.03551 0.01640 -0.00063 0.11128 31 A5 -0.01585 0.00624 0.00759 0.11278 32 A6 0.07071 0.01087 -0.00335 0.11321 33 A7 0.08656 0.03682 0.00153 0.12114 34 A8 -0.02488 0.01397 0.00515 0.12373 35 A9 0.08408 -0.05833 0.00177 0.15141 36 A10 0.06272 -0.10242 0.00422 0.15569 37 A11 0.00491 -0.03178 0.00473 0.16672 38 A12 0.00489 -0.01227 -0.00333 0.18044 39 A13 -0.02836 0.00643 -0.00290 0.19840 40 A14 0.00550 -0.01137 0.00462 0.27764 41 A15 0.00694 0.01146 0.00070 0.31956 42 A16 0.01186 -0.01699 0.00068 0.32789 43 A17 0.00899 0.01824 0.00144 0.35108 44 A18 -0.00295 -0.00756 0.00045 0.38088 45 A19 -0.03358 0.00973 -0.00194 0.38370 46 A20 0.01256 -0.01888 0.00005 0.39047 47 A21 0.01141 0.02488 0.00011 0.39205 48 A22 0.00622 -0.02360 0.00072 0.40032 49 A23 0.00925 0.01359 0.00017 0.40402 50 A24 -0.00357 -0.00563 -0.00007 0.40831 51 A25 -0.02664 0.04755 0.00159 0.41536 52 A26 -0.01626 0.00212 -0.00229 0.41699 53 A27 0.09844 -0.12588 0.00294 0.42397 54 A28 -0.01033 0.00999 -0.00193 0.44541 55 A29 0.07291 -0.04525 -0.00174 0.45765 56 A30 -0.02597 0.00923 0.00020 0.49312 57 A31 -0.01157 0.01200 0.00011 0.51364 58 A32 0.00940 -0.03095 -0.00122 0.54065 59 A33 0.00142 0.02114 0.00271 0.60061 60 A34 -0.00497 -0.00678 -0.00719 0.64141 61 A35 0.02010 0.00646 -0.01222 0.65371 62 A36 -0.01009 0.00444 0.01075 0.69386 63 A37 -0.04057 -0.00859 -0.01420 0.79514 64 A38 -0.01064 -0.01643 0.000001000.00000 65 A39 0.18929 -0.05398 0.000001000.00000 66 A40 -0.00279 0.01551 0.000001000.00000 67 A41 -0.02574 -0.01283 0.000001000.00000 68 A42 -0.02029 0.02308 0.000001000.00000 69 A43 -0.00245 -0.01649 0.000001000.00000 70 A44 -0.05508 0.01500 0.000001000.00000 71 A45 0.20176 -0.15445 0.000001000.00000 72 A46 -0.00697 0.01886 0.000001000.00000 73 A47 -0.02385 0.04423 0.000001000.00000 74 A48 -0.03073 0.00121 0.000001000.00000 75 A49 -0.00284 -0.00827 0.000001000.00000 76 A50 0.03393 0.00728 0.000001000.00000 77 A51 -0.02986 0.00123 0.000001000.00000 78 A52 0.01752 -0.01986 0.000001000.00000 79 A53 -0.16908 0.09676 0.000001000.00000 80 D1 0.18090 -0.10117 0.000001000.00000 81 D2 -0.00103 -0.01323 0.000001000.00000 82 D3 0.04677 -0.04235 0.000001000.00000 83 D4 0.06370 -0.00639 0.000001000.00000 84 D5 0.17121 -0.11212 0.000001000.00000 85 D6 -0.01071 -0.02418 0.000001000.00000 86 D7 0.03708 -0.05330 0.000001000.00000 87 D8 0.05402 -0.01733 0.000001000.00000 88 D9 -0.00504 -0.04121 0.000001000.00000 89 D10 -0.01206 -0.01893 0.000001000.00000 90 D11 0.00562 -0.03415 0.000001000.00000 91 D12 -0.00140 -0.01188 0.000001000.00000 92 D13 -0.16895 0.10144 0.000001000.00000 93 D14 -0.17004 0.07427 0.000001000.00000 94 D15 -0.16700 0.06550 0.000001000.00000 95 D16 -0.00189 0.02154 0.000001000.00000 96 D17 -0.00299 -0.00564 0.000001000.00000 97 D18 0.00005 -0.01440 0.000001000.00000 98 D19 -0.04261 0.08229 0.000001000.00000 99 D20 -0.04371 0.05512 0.000001000.00000 100 D21 -0.04067 0.04635 0.000001000.00000 101 D22 -0.02761 0.09418 0.000001000.00000 102 D23 -0.02871 0.06701 0.000001000.00000 103 D24 -0.02567 0.05824 0.000001000.00000 104 D25 -0.05759 0.00423 0.000001000.00000 105 D26 -0.02172 0.00090 0.000001000.00000 106 D27 -0.03383 -0.01950 0.000001000.00000 107 D28 -0.04445 -0.00562 0.000001000.00000 108 D29 -0.00858 -0.00895 0.000001000.00000 109 D30 -0.02069 -0.02935 0.000001000.00000 110 D31 -0.04744 0.00642 0.000001000.00000 111 D32 -0.01156 0.00309 0.000001000.00000 112 D33 -0.02368 -0.01732 0.000001000.00000 113 D34 0.00865 -0.00505 0.000001000.00000 114 D35 -0.03027 -0.02944 0.000001000.00000 115 D36 -0.02349 -0.00197 0.000001000.00000 116 D37 0.00259 0.03782 0.000001000.00000 117 D38 -0.00471 -0.00130 0.000001000.00000 118 D39 0.00440 -0.00378 0.000001000.00000 119 D40 0.00771 0.06228 0.000001000.00000 120 D41 0.00040 0.02317 0.000001000.00000 121 D42 0.00951 0.02068 0.000001000.00000 122 D43 -0.00015 0.06975 0.000001000.00000 123 D44 -0.00745 0.03064 0.000001000.00000 124 D45 0.00165 0.02815 0.000001000.00000 125 D46 0.16532 -0.17215 0.000001000.00000 126 D47 0.00311 0.00893 0.000001000.00000 127 D48 0.02117 -0.04442 0.000001000.00000 128 D49 0.16829 -0.13591 0.000001000.00000 129 D50 0.00608 0.04517 0.000001000.00000 130 D51 0.02414 -0.00818 0.000001000.00000 131 D52 0.16431 -0.12389 0.000001000.00000 132 D53 0.00211 0.05719 0.000001000.00000 133 D54 0.02016 0.00384 0.000001000.00000 134 D55 -0.17812 0.17960 0.000001000.00000 135 D56 -0.17172 0.16115 0.000001000.00000 136 D57 -0.00732 -0.00844 0.000001000.00000 137 D58 -0.00092 -0.02689 0.000001000.00000 138 D59 -0.01960 0.00649 0.000001000.00000 139 D60 -0.01320 -0.01196 0.000001000.00000 140 D61 -0.01244 0.05767 0.000001000.00000 141 D62 0.02842 0.03670 0.000001000.00000 142 D63 -0.00900 0.08588 0.000001000.00000 143 D64 0.00917 0.01513 0.000001000.00000 144 D65 0.05003 -0.00584 0.000001000.00000 145 D66 0.01261 0.04335 0.000001000.00000 146 D67 -0.00062 0.01880 0.000001000.00000 147 D68 0.04023 -0.00217 0.000001000.00000 148 D69 0.00282 0.04702 0.000001000.00000 149 D70 0.04016 -0.01710 0.000001000.00000 150 D71 0.00170 -0.03243 0.000001000.00000 151 D72 -0.16018 0.05629 0.000001000.00000 152 D73 0.08802 0.02312 0.000001000.00000 153 D74 0.04956 0.00779 0.000001000.00000 154 D75 -0.11232 0.09651 0.000001000.00000 155 D76 -0.00072 0.04185 0.000001000.00000 156 D77 -0.04144 0.00942 0.000001000.00000 157 D78 0.01118 -0.01897 0.000001000.00000 158 D79 -0.05863 -0.00009 0.000001000.00000 159 D80 -0.24206 0.18420 0.000001000.00000 160 D81 0.06831 -0.00853 0.000001000.00000 161 D82 -0.00149 0.01035 0.000001000.00000 162 D83 -0.18493 0.19464 0.000001000.00000 163 D84 0.24185 -0.09515 0.000001000.00000 164 D85 0.17205 -0.07627 0.000001000.00000 165 D86 -0.01138 0.10802 0.000001000.00000 166 D87 0.06598 -0.03758 0.000001000.00000 167 D88 -0.12834 0.06708 0.000001000.00000 168 D89 -0.03723 0.01527 0.000001000.00000 169 D90 -0.06516 0.00961 0.000001000.00000 170 D91 0.00108 0.01505 0.000001000.00000 171 D92 -0.02684 0.00938 0.000001000.00000 172 D93 0.16775 -0.16454 0.000001000.00000 173 D94 0.13983 -0.17020 0.000001000.00000 174 D95 -0.00028 -0.03474 0.000001000.00000 175 D96 0.02424 -0.02991 0.000001000.00000 RFO step: Lambda0=6.358974180D-04 Lambda=-2.97534290D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.02896046 RMS(Int)= 0.00205053 Iteration 2 RMS(Cart)= 0.00187208 RMS(Int)= 0.00030563 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00030562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65820 0.00153 0.00000 -0.01324 -0.01327 2.64493 R2 2.62218 0.00086 0.00000 0.00866 0.00860 2.63078 R3 2.07715 0.00060 0.00000 0.00041 0.00041 2.07757 R4 2.82725 0.00435 0.00000 -0.00303 -0.00313 2.82412 R5 2.08475 0.00140 0.00000 -0.00020 -0.00020 2.08456 R6 3.75875 0.01836 0.00000 0.09253 0.09250 3.85126 R7 3.52756 0.02832 0.00000 0.23340 0.23342 3.76098 R8 2.85589 0.00297 0.00000 0.00778 0.00780 2.86368 R9 2.12152 0.00090 0.00000 0.00134 0.00134 2.12286 R10 2.12955 0.00096 0.00000 0.00061 0.00061 2.13015 R11 2.80491 0.00303 0.00000 0.00457 0.00468 2.80959 R12 2.12389 0.00081 0.00000 0.00050 0.00050 2.12439 R13 2.12958 0.00090 0.00000 0.00010 0.00010 2.12968 R14 2.64156 -0.00286 0.00000 -0.01130 -0.01133 2.63022 R15 2.08047 0.00060 0.00000 0.00116 0.00116 2.08162 R16 4.16413 0.01702 0.00000 0.01916 0.01918 4.18331 R17 2.07901 0.00042 0.00000 0.00015 0.00015 2.07916 R18 2.80548 0.00260 0.00000 0.00638 0.00652 2.81200 R19 2.66116 0.00075 0.00000 -0.00130 -0.00160 2.65956 R20 2.30974 -0.00443 0.00000 0.00340 0.00340 2.31315 R21 2.67586 -0.00290 0.00000 -0.00920 -0.00875 2.66711 R22 2.05832 0.00089 0.00000 -0.00356 -0.00352 2.05480 R23 2.79554 0.00220 0.00000 0.00789 0.00797 2.80351 R24 2.06755 -0.00132 0.00000 -0.00097 -0.00097 2.06658 R25 2.66790 -0.00101 0.00000 0.00027 -0.00006 2.66784 R26 2.32326 -0.01941 0.00000 -0.02467 -0.02467 2.29860 A1 2.07009 -0.00065 0.00000 -0.00280 -0.00291 2.06717 A2 2.09346 0.00090 0.00000 0.00542 0.00547 2.09893 A3 2.10955 -0.00046 0.00000 -0.00389 -0.00386 2.10570 A4 2.09322 -0.00109 0.00000 -0.00232 -0.00254 2.09068 A5 2.10617 0.00013 0.00000 -0.00383 -0.00383 2.10235 A6 1.64882 0.00206 0.00000 0.00423 0.00434 1.65316 A7 1.40010 0.00420 0.00000 0.01932 0.01943 1.41953 A8 1.98237 -0.00120 0.00000 0.00426 0.00445 1.98681 A9 1.66121 0.00394 0.00000 0.02158 0.02169 1.68291 A10 2.22833 0.00065 0.00000 -0.00212 -0.00222 2.22611 A11 1.82663 -0.00147 0.00000 -0.02149 -0.02174 1.80489 A12 1.51776 -0.00029 0.00000 -0.01555 -0.01555 1.50220 A13 2.00623 -0.00180 0.00000 -0.00724 -0.00747 1.99877 A14 1.90213 0.00028 0.00000 -0.00471 -0.00470 1.89742 A15 1.89161 0.00087 0.00000 0.00362 0.00369 1.89530 A16 1.94184 0.00064 0.00000 -0.00386 -0.00392 1.93792 A17 1.87343 0.00070 0.00000 0.01008 0.01020 1.88363 A18 1.84043 -0.00057 0.00000 0.00358 0.00356 1.84399 A19 1.99326 -0.00122 0.00000 -0.00515 -0.00515 1.98811 A20 1.94076 0.00049 0.00000 -0.00455 -0.00460 1.93615 A21 1.88243 0.00067 0.00000 0.00765 0.00767 1.89010 A22 1.89739 -0.00022 0.00000 -0.00234 -0.00239 1.89500 A23 1.90160 0.00067 0.00000 0.00115 0.00116 1.90276 A24 1.84196 -0.00030 0.00000 0.00420 0.00421 1.84617 A25 2.11587 0.00052 0.00000 -0.00589 -0.00641 2.10946 A26 2.01579 -0.00113 0.00000 0.00038 0.00064 2.01643 A27 1.58732 0.00409 0.00000 0.03486 0.03500 1.62232 A28 2.09461 -0.00060 0.00000 -0.00124 -0.00121 2.09340 A29 1.58742 0.00202 0.00000 0.01469 0.01481 1.60223 A30 1.85724 -0.00266 0.00000 -0.03159 -0.03171 1.82553 A31 2.08693 -0.00016 0.00000 -0.00597 -0.00610 2.08083 A32 2.10122 -0.00053 0.00000 -0.00205 -0.00199 2.09923 A33 2.08864 0.00059 0.00000 0.00698 0.00701 2.09565 A34 1.89882 -0.00032 0.00000 0.00054 0.00078 1.89959 A35 2.34571 0.00152 0.00000 0.00054 0.00017 2.34587 A36 2.03177 -0.00083 0.00000 0.00257 0.00222 2.03398 A37 1.94010 -0.00246 0.00000 -0.03631 -0.03684 1.90326 A38 1.92383 -0.00156 0.00000 -0.01043 -0.01061 1.91321 A39 1.17811 0.00627 0.00000 0.07704 0.07729 1.25540 A40 1.86915 0.00029 0.00000 0.00041 0.00018 1.86933 A41 2.14144 -0.00085 0.00000 -0.00650 -0.00596 2.13547 A42 2.22936 -0.00030 0.00000 -0.00523 -0.00625 2.22311 A43 1.86367 -0.00109 0.00000 -0.00195 -0.00194 1.86173 A44 1.97315 -0.00291 0.00000 -0.04252 -0.04298 1.93017 A45 1.25896 0.00757 0.00000 0.08440 0.08519 1.34415 A46 1.86611 -0.00008 0.00000 0.00071 0.00050 1.86661 A47 2.23802 -0.00027 0.00000 -0.01909 -0.02082 2.21719 A48 2.11682 -0.00123 0.00000 -0.00032 0.00016 2.11698 A49 1.90312 0.00056 0.00000 -0.00074 -0.00048 1.90264 A50 2.34269 0.00271 0.00000 0.01317 0.01298 2.35567 A51 2.03621 -0.00318 0.00000 -0.01169 -0.01187 2.02434 A52 1.88707 -0.00046 0.00000 -0.00088 -0.00095 1.88611 A53 1.39413 -0.00307 0.00000 -0.05400 -0.05409 1.34004 D1 0.51304 0.00582 0.00000 0.03307 0.03312 0.54616 D2 -3.12715 0.00055 0.00000 0.02993 0.02998 -3.09716 D3 -1.20785 0.00018 0.00000 0.00578 0.00568 -1.20217 D4 -1.72190 0.00281 0.00000 0.02459 0.02464 -1.69726 D5 -2.77933 0.00416 0.00000 0.02334 0.02340 -2.75593 D6 -0.13633 -0.00111 0.00000 0.02021 0.02027 -0.11606 D7 1.78297 -0.00148 0.00000 -0.00394 -0.00404 1.77893 D8 1.26891 0.00115 0.00000 0.01486 0.01493 1.28384 D9 -0.02455 -0.00070 0.00000 0.00198 0.00208 -0.02247 D10 2.99546 -0.00166 0.00000 -0.00740 -0.00727 2.98819 D11 -3.01392 0.00085 0.00000 0.01097 0.01100 -3.00292 D12 0.00609 -0.00010 0.00000 0.00159 0.00165 0.00774 D13 -0.49792 -0.00514 0.00000 -0.02839 -0.02837 -0.52629 D14 1.69523 -0.00542 0.00000 -0.04290 -0.04292 1.65231 D15 -2.59343 -0.00549 0.00000 -0.03922 -0.03924 -2.63267 D16 3.10904 -0.00058 0.00000 -0.02342 -0.02334 3.08570 D17 -0.98099 -0.00085 0.00000 -0.03793 -0.03789 -1.01888 D18 1.01353 -0.00093 0.00000 -0.03426 -0.03421 0.97932 D19 1.21587 -0.00058 0.00000 -0.01102 -0.01084 1.20503 D20 -2.87416 -0.00085 0.00000 -0.02553 -0.02539 -2.89955 D21 -0.87964 -0.00092 0.00000 -0.02185 -0.02171 -0.90134 D22 1.27111 0.00052 0.00000 -0.00375 -0.00381 1.26731 D23 -2.81892 0.00024 0.00000 -0.01826 -0.01836 -2.83728 D24 -0.82440 0.00017 0.00000 -0.01458 -0.01467 -0.83907 D25 3.10975 -0.00328 0.00000 -0.03163 -0.03096 3.07878 D26 1.03997 -0.00108 0.00000 -0.00255 -0.00258 1.03739 D27 -1.11718 -0.00219 0.00000 -0.01234 -0.01251 -1.12969 D28 1.00418 -0.00306 0.00000 -0.03304 -0.03244 0.97174 D29 -1.06560 -0.00086 0.00000 -0.00397 -0.00405 -1.06965 D30 3.06044 -0.00197 0.00000 -0.01375 -0.01399 3.04645 D31 -1.02101 -0.00278 0.00000 -0.03988 -0.03913 -1.06014 D32 -3.09079 -0.00058 0.00000 -0.01080 -0.01075 -3.10154 D33 1.03525 -0.00169 0.00000 -0.02059 -0.02068 1.01457 D34 1.99988 -0.00040 0.00000 -0.00515 -0.00551 1.99437 D35 -0.10217 -0.00250 0.00000 -0.01697 -0.01717 -0.11935 D36 -2.15677 -0.00090 0.00000 -0.00870 -0.00922 -2.16600 D37 0.03006 0.00055 0.00000 -0.00623 -0.00623 0.02383 D38 2.18514 -0.00028 0.00000 -0.01690 -0.01689 2.16825 D39 -2.08634 0.00000 0.00000 -0.00987 -0.00988 -2.09622 D40 -2.14236 0.00106 0.00000 0.00910 0.00912 -2.13324 D41 0.01272 0.00022 0.00000 -0.00156 -0.00154 0.01118 D42 2.02442 0.00051 0.00000 0.00547 0.00548 2.02990 D43 2.13558 0.00101 0.00000 0.00107 0.00107 2.13664 D44 -1.99253 0.00018 0.00000 -0.00959 -0.00959 -2.00212 D45 0.01918 0.00046 0.00000 -0.00257 -0.00258 0.01660 D46 0.44190 0.00468 0.00000 0.03888 0.03882 0.48073 D47 -3.05589 0.00091 0.00000 0.01837 0.01831 -3.03757 D48 -1.15836 -0.00019 0.00000 0.00073 0.00075 -1.15761 D49 -1.73640 0.00510 0.00000 0.05042 0.05038 -1.68602 D50 1.04899 0.00133 0.00000 0.02991 0.02987 1.07886 D51 2.94652 0.00023 0.00000 0.01227 0.01231 2.95883 D52 2.54767 0.00522 0.00000 0.04609 0.04607 2.59373 D53 -0.95012 0.00145 0.00000 0.02559 0.02556 -0.92457 D54 0.94741 0.00035 0.00000 0.00795 0.00799 0.95540 D55 -0.46785 -0.00500 0.00000 -0.03827 -0.03821 -0.50606 D56 2.79443 -0.00398 0.00000 -0.02833 -0.02825 2.76619 D57 3.04575 -0.00097 0.00000 -0.01712 -0.01712 3.02864 D58 0.02485 0.00005 0.00000 -0.00718 -0.00715 0.01770 D59 1.13236 0.00103 0.00000 0.01123 0.01128 1.14363 D60 -1.88855 0.00206 0.00000 0.02117 0.02125 -1.86730 D61 1.12699 -0.00020 0.00000 -0.01076 -0.01062 1.11637 D62 -0.92032 0.00221 0.00000 0.01338 0.01301 -0.90732 D63 -2.96437 0.00077 0.00000 -0.01882 -0.01760 -2.98197 D64 -0.98937 -0.00090 0.00000 -0.00633 -0.00670 -0.99607 D65 -3.03669 0.00151 0.00000 0.01781 0.01693 -3.01976 D66 1.20246 0.00007 0.00000 -0.01439 -0.01368 1.18878 D67 -3.11453 -0.00045 0.00000 -0.00387 -0.00415 -3.11867 D68 1.12134 0.00196 0.00000 0.02027 0.01948 1.14083 D69 -0.92270 0.00052 0.00000 -0.01193 -0.01112 -0.93382 D70 -2.09380 0.00218 0.00000 0.02753 0.02727 -2.06654 D71 0.00859 -0.00099 0.00000 -0.00617 -0.00605 0.00254 D72 2.86008 -0.00382 0.00000 -0.04376 -0.04367 2.81641 D73 0.91269 0.00566 0.00000 0.06325 0.06296 0.97565 D74 3.01508 0.00250 0.00000 0.02956 0.02964 3.04472 D75 -0.41662 -0.00034 0.00000 -0.00804 -0.00797 -0.42459 D76 0.01118 0.00128 0.00000 0.00521 0.00501 0.01620 D77 -3.02275 -0.00169 0.00000 -0.02312 -0.02332 -3.04607 D78 -0.02788 0.00066 0.00000 0.00541 0.00546 -0.02241 D79 2.08888 -0.00339 0.00000 -0.04524 -0.04549 2.04339 D80 -1.42744 -0.00820 0.00000 -0.09828 -0.09780 -1.52524 D81 -2.14060 0.00438 0.00000 0.05528 0.05558 -2.08502 D82 -0.02384 0.00033 0.00000 0.00463 0.00463 -0.01921 D83 2.74303 -0.00448 0.00000 -0.04841 -0.04768 2.69534 D84 1.31029 0.00752 0.00000 0.09556 0.09551 1.40580 D85 -2.85614 0.00347 0.00000 0.04492 0.04456 -2.81158 D86 -0.08927 -0.00134 0.00000 -0.00812 -0.00775 -0.09703 D87 1.77052 0.00081 0.00000 0.00146 0.00133 1.77185 D88 -1.72407 -0.00257 0.00000 -0.04340 -0.04319 -1.76726 D89 2.07740 -0.00255 0.00000 -0.02736 -0.02692 2.05048 D90 -1.00867 -0.00441 0.00000 -0.04444 -0.04426 -1.05293 D91 0.03152 0.00047 0.00000 -0.00157 -0.00168 0.02984 D92 -3.05455 -0.00140 0.00000 -0.01865 -0.01902 -3.07357 D93 -2.76694 0.00464 0.00000 0.05191 0.05246 -2.71448 D94 0.43018 0.00277 0.00000 0.03484 0.03512 0.46530 D95 -0.02619 -0.00107 0.00000 -0.00226 -0.00208 -0.02827 D96 3.07089 0.00061 0.00000 0.01226 0.01239 3.08327 Item Value Threshold Converged? Maximum Force 0.028325 0.000450 NO RMS Force 0.004002 0.000300 NO Maximum Displacement 0.191076 0.001800 NO RMS Displacement 0.030053 0.001200 NO Predicted change in Energy=-1.482083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655320 1.138675 0.343563 2 6 0 -0.301312 1.126247 -0.010686 3 6 0 0.546252 2.328453 0.253403 4 6 0 -0.200131 3.646502 0.207756 5 6 0 -1.655566 3.505820 -0.061328 6 6 0 -2.340400 2.349881 0.302083 7 1 0 -0.066836 4.217001 1.167205 8 1 0 0.261803 4.286968 -0.596294 9 1 0 1.065975 2.193345 1.240110 10 1 0 1.366005 2.367047 -0.519357 11 1 0 0.262906 0.178560 -0.030008 12 1 0 -2.195859 0.194129 0.499545 13 1 0 -3.432590 2.374189 0.432746 14 1 0 -2.205834 4.449670 -0.201892 15 6 0 0.665914 1.659557 -2.680391 16 6 0 -0.640267 1.514906 -1.982357 17 6 0 -1.319222 2.745335 -2.112925 18 6 0 -0.422823 3.656082 -2.866542 19 8 0 0.755620 2.959619 -3.211909 20 8 0 1.656144 0.950078 -2.800469 21 8 0 -0.469668 4.824026 -3.203078 22 1 0 -1.071963 0.544135 -1.750870 23 1 0 -2.400398 2.907248 -2.085035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399637 0.000000 3 C 2.504121 1.494459 0.000000 4 C 2.902622 2.531726 1.515395 0.000000 5 C 2.401522 2.738418 2.516595 1.486771 0.000000 6 C 1.392148 2.398538 2.887142 2.504172 1.391855 7 H 3.560584 3.315896 2.185754 1.124179 2.130524 8 H 3.804003 3.263463 2.153758 1.126976 2.138384 9 H 3.053124 2.138378 1.123368 2.186422 3.289850 10 H 3.373712 2.139691 1.127227 2.149064 3.261362 11 H 2.177376 1.103099 2.186927 3.506787 3.840856 12 H 1.099400 2.172208 3.483547 3.998369 3.402027 13 H 2.166365 3.399837 3.983144 3.481119 2.163911 14 H 3.400482 3.835219 3.504402 2.199030 1.101548 15 C 3.847564 2.889164 3.011460 3.611008 3.956950 16 C 2.565499 2.037997 2.658630 3.087720 2.947019 17 C 2.954429 2.842005 3.041922 2.729473 2.213711 18 C 4.261591 3.817164 3.526438 3.082367 3.067810 19 O 4.665817 3.837471 3.528540 3.616542 4.004787 20 O 4.570153 3.412559 3.529577 4.445883 5.000213 21 O 5.250357 4.888075 4.382606 3.618425 3.607578 22 H 2.253982 1.990225 3.133612 3.771072 3.459295 23 H 3.095332 3.446889 3.806053 3.262600 2.237958 6 7 8 9 10 6 C 0.000000 7 H 3.066539 0.000000 8 H 3.366133 1.795224 0.000000 9 H 3.536635 2.320293 2.898677 0.000000 10 H 3.796379 2.884415 2.216140 1.793297 0.000000 11 H 3.406189 4.225051 4.147252 2.513460 2.499153 12 H 2.169597 4.600218 4.898194 3.896776 4.294952 13 H 1.100246 3.906876 4.285579 4.574016 4.892143 14 H 2.163612 2.550269 2.504248 4.227896 4.146822 15 C 4.290644 4.677760 3.377878 3.976846 2.379231 16 C 2.967541 4.189258 3.227883 3.708885 2.625194 17 C 2.651689 3.807036 2.678888 4.151710 3.145315 18 C 3.927270 4.088088 2.453722 4.606594 3.220372 19 O 4.722845 4.629695 2.974416 4.528130 2.823747 20 O 5.249538 5.420690 4.235258 4.268523 2.701010 21 O 4.680512 4.430590 2.760218 5.387077 4.075390 22 H 3.014012 4.797435 4.137726 4.029470 3.283797 23 H 2.452059 4.211654 3.347729 4.856128 4.114482 11 12 13 14 15 11 H 0.000000 12 H 2.515193 0.000000 13 H 4.323380 2.507315 0.000000 14 H 4.936254 4.312974 2.493054 0.000000 15 C 3.062727 4.522082 5.196158 4.708995 0.000000 16 C 2.532431 3.213122 3.790535 3.772784 1.488048 17 C 3.664697 3.755282 3.329341 2.709776 2.332745 18 C 4.539748 5.143862 4.646207 3.302918 2.281692 19 O 4.254592 5.489450 5.582772 4.477797 1.407381 20 O 3.195591 5.128302 6.194916 5.823626 1.224064 21 O 5.673217 6.174553 5.291486 3.487339 3.402442 22 H 2.208367 2.539689 3.699978 4.351805 2.264595 23 H 4.331520 3.752720 2.772867 2.441956 3.363548 16 17 18 19 20 16 C 0.000000 17 C 1.411376 0.000000 18 C 2.326737 1.483553 0.000000 19 O 2.355313 2.357680 1.411761 0.000000 20 O 2.502368 3.542382 3.413053 2.240197 0.000000 21 O 3.531224 2.496223 1.216364 2.231013 4.437188 22 H 1.087356 2.244438 3.369024 3.362924 2.951104 23 H 2.246602 1.093589 2.254397 3.351573 4.560471 21 22 23 21 O 0.000000 22 H 4.559510 0.000000 23 H 2.941390 2.731430 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 -2.289551 -0.771004 -0.714608 2 6 0 -1.342381 -1.378426 0.117793 3 6 0 -0.973619 -0.735639 1.415579 4 6 0 -1.074744 0.776373 1.419657 5 6 0 -1.555638 1.351616 0.135785 6 6 0 -2.382503 0.618030 -0.710031 7 1 0 -1.748999 1.131599 2.246078 8 1 0 -0.056058 1.198428 1.652519 9 1 0 -1.602417 -1.184012 2.231379 10 1 0 0.090273 -1.012843 1.664444 11 1 0 -1.211480 -2.473701 0.109740 12 1 0 -2.834205 -1.366675 -1.461072 13 1 0 -3.010041 1.134449 -1.451684 14 1 0 -1.542222 2.451328 0.073654 15 6 0 1.512759 -1.118472 -0.239793 16 6 0 0.265419 -0.702407 -0.936440 17 6 0 0.255561 0.708691 -0.962723 18 6 0 1.480668 1.162904 -0.260062 19 8 0 2.225921 0.033248 0.141864 20 8 0 1.971663 -2.192422 0.126776 21 8 0 1.938915 2.244098 0.057068 22 1 0 -0.297139 -1.378433 -1.575861 23 1 0 -0.255533 1.350466 -1.685802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2478480 0.8425385 0.6436984 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 468.8923352165 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002456 0.002603 0.003406 Ang= -0.57 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) = -0.323393308324E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 0.001742148 -0.000940762 0.008158072 2 6 0.008500477 0.011332804 0.021729847 3 6 0.005822168 -0.001530044 -0.000001529 4 6 0.000556870 0.003895558 -0.000989680 5 6 0.005505814 -0.001502539 0.006011721 6 6 -0.002141317 0.003411653 0.003455344 7 1 -0.000252936 -0.001959349 0.001581736 8 1 -0.000428183 0.002235745 0.001169347 9 1 -0.002359182 0.000832404 0.001800393 10 1 0.002323842 -0.001101222 0.002063710 11 1 -0.000974159 -0.001661482 -0.002381990 12 1 -0.000361229 -0.000074677 0.000848265 13 1 -0.000267382 -0.000378580 -0.000099281 14 1 -0.000112036 -0.000298609 -0.003590503 15 6 0.009965770 0.000105288 0.007174870 16 6 -0.006522120 0.000601923 -0.005858223 17 6 -0.007232668 -0.004614504 -0.001754654 18 6 0.001526153 -0.005272441 0.006118123 19 8 0.000872709 -0.002156834 -0.001378619 20 8 -0.008124190 0.003847481 -0.003082218 21 8 -0.000862994 0.007443207 -0.003733738 22 1 -0.007502561 -0.010520876 -0.027913021 23 1 0.000325004 -0.001694146 -0.009327972 ------------------------------------------------------------------- Cartesian Forces: Max 0.027913021 RMS 0.006050261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020342023 RMS 0.002608769 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 --- -0.05564 0.00397 0.00748 0.00891 0.01125 Eigenvalues --- 0.01265 0.01565 0.01749 0.01930 0.02056 Eigenvalues --- 0.02282 0.02488 0.02796 0.03442 0.03631 Eigenvalues --- 0.03821 0.04036 0.04109 0.04332 0.04462 Eigenvalues --- 0.04664 0.04788 0.05406 0.06597 0.07707 Eigenvalues --- 0.08390 0.08800 0.09292 0.10539 0.11116 Eigenvalues --- 0.11246 0.11307 0.12122 0.12393 0.15126 Eigenvalues --- 0.15521 0.16687 0.18035 0.19831 0.27736 Eigenvalues --- 0.31960 0.32793 0.35080 0.38089 0.38368 Eigenvalues --- 0.39047 0.39205 0.40035 0.40403 0.40831 Eigenvalues --- 0.41536 0.41698 0.42420 0.44553 0.45794 Eigenvalues --- 0.49322 0.51357 0.54092 0.60078 0.64119 Eigenvalues --- 0.65819 0.69387 0.795751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D83 R7 D55 1 0.57595 0.31987 0.18559 0.18487 0.17583 D94 D46 D80 D93 D56 1 -0.16852 -0.16760 0.16730 -0.15984 0.15922 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03524 -0.10776 0.00700 -0.05564 2 R2 -0.02646 0.06858 0.00034 0.00397 3 R3 0.00138 0.00545 0.00086 0.00748 4 R4 0.05349 -0.01295 0.00150 0.00891 5 R5 0.00413 -0.00196 0.00295 0.01125 6 R6 -0.03658 0.31987 0.00456 0.01265 7 R7 0.35491 0.18487 0.01034 0.01565 8 R8 0.05469 0.01523 -0.01568 0.01749 9 R9 0.00531 0.01041 0.00067 0.01930 10 R10 0.00601 0.00519 0.00371 0.02056 11 R11 0.05010 -0.02386 0.00663 0.02282 12 R12 0.00533 0.01170 -0.00270 0.02488 13 R13 0.00601 0.00588 0.00071 0.02796 14 R14 0.03588 -0.13501 0.01020 0.03442 15 R15 0.00405 0.00178 0.00847 0.03631 16 R16 -0.11628 0.57595 0.00095 0.03821 17 R17 0.00142 0.00531 -0.00346 0.04036 18 R18 0.04518 0.02364 -0.00333 0.04109 19 R19 -0.00408 0.00125 0.00975 0.04332 20 R20 -0.08753 0.01632 0.00020 0.04462 21 R21 0.02899 -0.12486 -0.00342 0.04664 22 R22 -0.00359 -0.01339 0.00019 0.04788 23 R23 0.04613 0.01727 -0.00621 0.05406 24 R24 0.00414 -0.03423 0.00534 0.06597 25 R25 -0.00314 0.00798 -0.00326 0.07707 26 R26 -0.09795 0.04762 0.00865 0.08390 27 A1 -0.01444 0.02603 -0.00024 0.08800 28 A2 0.00216 0.00924 0.00058 0.09292 29 A3 0.01205 -0.03665 0.00534 0.10539 30 A4 -0.03933 0.01986 -0.00047 0.11116 31 A5 -0.01693 0.00450 0.00382 0.11246 32 A6 0.06924 0.01054 -0.00101 0.11307 33 A7 0.08461 0.03624 -0.00024 0.12122 34 A8 -0.01991 0.01566 0.00251 0.12393 35 A9 0.08123 -0.05885 0.00089 0.15126 36 A10 0.06004 -0.10277 0.00193 0.15521 37 A11 0.00772 -0.03717 0.00179 0.16687 38 A12 0.00732 -0.01878 -0.00226 0.18035 39 A13 -0.02803 0.00700 -0.00127 0.19831 40 A14 0.00415 -0.01396 0.00242 0.27736 41 A15 0.00716 0.01212 -0.00091 0.31960 42 A16 0.00874 -0.01932 0.00151 0.32793 43 A17 0.01095 0.02031 0.00002 0.35080 44 A18 -0.00086 -0.00607 0.00001 0.38089 45 A19 -0.03164 0.00869 -0.00016 0.38368 46 A20 0.00950 -0.02057 0.00012 0.39047 47 A21 0.01229 0.02683 -0.00019 0.39205 48 A22 0.00477 -0.02473 -0.00030 0.40035 49 A23 0.00869 0.01410 0.00043 0.40403 50 A24 -0.00142 -0.00437 -0.00038 0.40831 51 A25 -0.03315 0.05218 0.00060 0.41536 52 A26 -0.01373 0.00280 -0.00022 0.41698 53 A27 0.09696 -0.12401 -0.00111 0.42420 54 A28 -0.01140 0.00895 0.00031 0.44553 55 A29 0.07413 -0.04474 0.00246 0.45794 56 A30 -0.02012 0.00363 0.00249 0.49322 57 A31 -0.01324 0.01251 0.00044 0.51357 58 A32 0.01091 -0.03244 0.00284 0.54092 59 A33 0.00236 0.02212 -0.00192 0.60078 60 A34 -0.00442 -0.00615 -0.00551 0.64119 61 A35 0.01213 0.00410 0.00875 0.65819 62 A36 -0.00417 0.00565 0.00431 0.69387 63 A37 -0.03647 -0.01463 -0.00223 0.79575 64 A38 -0.00985 -0.01674 0.000001000.00000 65 A39 0.19346 -0.04269 0.000001000.00000 66 A40 -0.00377 0.01437 0.000001000.00000 67 A41 -0.02611 -0.01237 0.000001000.00000 68 A42 -0.02887 0.02497 0.000001000.00000 69 A43 0.00089 -0.01619 0.000001000.00000 70 A44 -0.04981 0.00824 0.000001000.00000 71 A45 0.20192 -0.14485 0.000001000.00000 72 A46 -0.00823 0.01910 0.000001000.00000 73 A47 -0.03504 0.04689 0.000001000.00000 74 A48 -0.03106 0.00534 0.000001000.00000 75 A49 -0.00229 -0.00836 0.000001000.00000 76 A50 0.02427 0.01050 0.000001000.00000 77 A51 -0.02122 -0.00188 0.000001000.00000 78 A52 0.01877 -0.01971 0.000001000.00000 79 A53 -0.17341 0.08500 0.000001000.00000 80 D1 0.17725 -0.09887 0.000001000.00000 81 D2 -0.00080 -0.00389 0.000001000.00000 82 D3 0.04848 -0.04017 0.000001000.00000 83 D4 0.06494 -0.00477 0.000001000.00000 84 D5 0.17679 -0.11193 0.000001000.00000 85 D6 -0.00126 -0.01694 0.000001000.00000 86 D7 0.04802 -0.05322 0.000001000.00000 87 D8 0.06448 -0.01782 0.000001000.00000 88 D9 -0.00321 -0.04197 0.000001000.00000 89 D10 -0.00288 -0.02115 0.000001000.00000 90 D11 -0.00179 -0.03327 0.000001000.00000 91 D12 -0.00146 -0.01245 0.000001000.00000 92 D13 -0.16483 0.10042 0.000001000.00000 93 D14 -0.17047 0.06899 0.000001000.00000 94 D15 -0.16555 0.06089 0.000001000.00000 95 D16 0.00080 0.01454 0.000001000.00000 96 D17 -0.00484 -0.01688 0.000001000.00000 97 D18 0.00008 -0.02499 0.000001000.00000 98 D19 -0.04332 0.08166 0.000001000.00000 99 D20 -0.04896 0.05023 0.000001000.00000 100 D21 -0.04404 0.04213 0.000001000.00000 101 D22 -0.03059 0.09383 0.000001000.00000 102 D23 -0.03624 0.06240 0.000001000.00000 103 D24 -0.03132 0.05429 0.000001000.00000 104 D25 -0.05270 -0.00048 0.000001000.00000 105 D26 -0.02157 0.00016 0.000001000.00000 106 D27 -0.03261 -0.02024 0.000001000.00000 107 D28 -0.03831 -0.01303 0.000001000.00000 108 D29 -0.00718 -0.01240 0.000001000.00000 109 D30 -0.01822 -0.03280 0.000001000.00000 110 D31 -0.04533 -0.00154 0.000001000.00000 111 D32 -0.01420 -0.00091 0.000001000.00000 112 D33 -0.02523 -0.02131 0.000001000.00000 113 D34 0.00714 -0.00702 0.000001000.00000 114 D35 -0.02733 -0.03254 0.000001000.00000 115 D36 -0.02663 -0.00457 0.000001000.00000 116 D37 0.00074 0.03591 0.000001000.00000 117 D38 -0.00907 -0.00627 0.000001000.00000 118 D39 0.00163 -0.00721 0.000001000.00000 119 D40 0.00960 0.06476 0.000001000.00000 120 D41 -0.00021 0.02258 0.000001000.00000 121 D42 0.01048 0.02164 0.000001000.00000 122 D43 -0.00042 0.07073 0.000001000.00000 123 D44 -0.01023 0.02855 0.000001000.00000 124 D45 0.00046 0.02761 0.000001000.00000 125 D46 0.16453 -0.16760 0.000001000.00000 126 D47 -0.00215 0.01415 0.000001000.00000 127 D48 0.02254 -0.04541 0.000001000.00000 128 D49 0.17088 -0.12807 0.000001000.00000 129 D50 0.00419 0.05368 0.000001000.00000 130 D51 0.02889 -0.00588 0.000001000.00000 131 D52 0.16540 -0.11715 0.000001000.00000 132 D53 -0.00128 0.06460 0.000001000.00000 133 D54 0.02341 0.00505 0.000001000.00000 134 D55 -0.17672 0.17583 0.000001000.00000 135 D56 -0.17771 0.15922 0.000001000.00000 136 D57 -0.00200 -0.01312 0.000001000.00000 137 D58 -0.00298 -0.02972 0.000001000.00000 138 D59 -0.02150 0.00820 0.000001000.00000 139 D60 -0.02248 -0.00840 0.000001000.00000 140 D61 -0.01349 0.05601 0.000001000.00000 141 D62 0.02146 0.03822 0.000001000.00000 142 D63 -0.00907 0.07670 0.000001000.00000 143 D64 0.00734 0.01557 0.000001000.00000 144 D65 0.04230 -0.00221 0.000001000.00000 145 D66 0.01177 0.03626 0.000001000.00000 146 D67 -0.00080 0.01999 0.000001000.00000 147 D68 0.03416 0.00220 0.000001000.00000 148 D69 0.00363 0.04068 0.000001000.00000 149 D70 0.03461 -0.01375 0.000001000.00000 150 D71 0.00118 -0.03344 0.000001000.00000 151 D72 -0.17153 0.04935 0.000001000.00000 152 D73 0.08118 0.03433 0.000001000.00000 153 D74 0.04775 0.01463 0.000001000.00000 154 D75 -0.12497 0.09743 0.000001000.00000 155 D76 -0.00171 0.04224 0.000001000.00000 156 D77 -0.03994 0.00382 0.000001000.00000 157 D78 0.01088 -0.01795 0.000001000.00000 158 D79 -0.05065 -0.00696 0.000001000.00000 159 D80 -0.23895 0.16730 0.000001000.00000 160 D81 0.06178 0.00035 0.000001000.00000 161 D82 0.00025 0.01133 0.000001000.00000 162 D83 -0.18804 0.18559 0.000001000.00000 163 D84 0.24477 -0.07853 0.000001000.00000 164 D85 0.18324 -0.06755 0.000001000.00000 165 D86 -0.00505 0.10672 0.000001000.00000 166 D87 0.07372 -0.03982 0.000001000.00000 167 D88 -0.13081 0.05628 0.000001000.00000 168 D89 -0.03088 0.01016 0.000001000.00000 169 D90 -0.05701 0.00148 0.000001000.00000 170 D91 -0.00139 0.01433 0.000001000.00000 171 D92 -0.02753 0.00565 0.000001000.00000 172 D93 0.17540 -0.15984 0.000001000.00000 173 D94 0.14927 -0.16852 0.000001000.00000 174 D95 0.00177 -0.03465 0.000001000.00000 175 D96 0.02337 -0.02748 0.000001000.00000 RFO step: Lambda0=8.667309533D-04 Lambda=-1.98739377D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.02972373 RMS(Int)= 0.00196171 Iteration 2 RMS(Cart)= 0.00174858 RMS(Int)= 0.00032897 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00032896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64493 0.00144 0.00000 -0.00222 -0.00221 2.64272 R2 2.63078 0.00106 0.00000 0.00388 0.00377 2.63455 R3 2.07757 0.00036 0.00000 -0.00005 -0.00005 2.07752 R4 2.82412 0.00299 0.00000 -0.00280 -0.00292 2.82120 R5 2.08456 0.00097 0.00000 -0.00009 -0.00009 2.08447 R6 3.85126 0.01236 0.00000 0.07346 0.07331 3.92456 R7 3.76098 0.02034 0.00000 0.23163 0.23156 3.99254 R8 2.86368 0.00159 0.00000 0.00477 0.00483 2.86851 R9 2.12286 0.00039 0.00000 0.00059 0.00059 2.12344 R10 2.13015 0.00024 0.00000 -0.00143 -0.00143 2.12872 R11 2.80959 0.00141 0.00000 0.00408 0.00425 2.81384 R12 2.12439 0.00033 0.00000 -0.00015 -0.00015 2.12425 R13 2.12968 0.00026 0.00000 -0.00114 -0.00114 2.12853 R14 2.63022 0.00004 0.00000 0.00756 0.00744 2.63767 R15 2.08162 0.00026 0.00000 0.00113 0.00113 2.08275 R16 4.18331 0.00928 0.00000 -0.02781 -0.02773 4.15557 R17 2.07916 0.00025 0.00000 -0.00081 -0.00081 2.07836 R18 2.81200 0.00019 0.00000 0.00156 0.00174 2.81374 R19 2.65956 -0.00060 0.00000 0.00136 0.00105 2.66062 R20 2.31315 -0.00850 0.00000 -0.01621 -0.01621 2.29693 R21 2.66711 -0.00142 0.00000 0.00206 0.00253 2.66964 R22 2.05480 0.00176 0.00000 0.00240 0.00274 2.05754 R23 2.80351 0.00073 0.00000 0.00194 0.00201 2.80552 R24 2.06658 -0.00081 0.00000 0.00207 0.00207 2.06865 R25 2.66784 0.00162 0.00000 -0.00135 -0.00172 2.66612 R26 2.29860 0.00821 0.00000 0.02507 0.02507 2.32367 A1 2.06717 -0.00052 0.00000 -0.00450 -0.00449 2.06268 A2 2.09893 0.00070 0.00000 0.00425 0.00427 2.10320 A3 2.10570 -0.00031 0.00000 -0.00057 -0.00060 2.10510 A4 2.09068 -0.00042 0.00000 0.00181 0.00166 2.09234 A5 2.10235 -0.00003 0.00000 -0.00400 -0.00418 2.09817 A6 1.65316 0.00104 0.00000 -0.00600 -0.00598 1.64718 A7 1.41953 0.00229 0.00000 0.00650 0.00678 1.42631 A8 1.98681 -0.00046 0.00000 0.00581 0.00608 1.99289 A9 1.68291 0.00191 0.00000 0.02229 0.02249 1.70539 A10 2.22611 -0.00001 0.00000 0.00161 0.00121 2.22731 A11 1.80489 -0.00103 0.00000 -0.02308 -0.02343 1.78146 A12 1.50220 -0.00044 0.00000 -0.01789 -0.01783 1.48438 A13 1.99877 -0.00104 0.00000 -0.00744 -0.00773 1.99103 A14 1.89742 0.00003 0.00000 -0.00521 -0.00521 1.89222 A15 1.89530 0.00073 0.00000 0.00619 0.00627 1.90157 A16 1.93792 0.00019 0.00000 -0.00564 -0.00569 1.93223 A17 1.88363 0.00042 0.00000 0.00914 0.00927 1.89290 A18 1.84399 -0.00026 0.00000 0.00437 0.00436 1.84835 A19 1.98811 -0.00040 0.00000 -0.00387 -0.00383 1.98428 A20 1.93615 -0.00005 0.00000 -0.00597 -0.00604 1.93012 A21 1.89010 0.00049 0.00000 0.00727 0.00728 1.89738 A22 1.89500 -0.00032 0.00000 -0.00308 -0.00316 1.89185 A23 1.90276 0.00036 0.00000 0.00228 0.00228 1.90503 A24 1.84617 -0.00003 0.00000 0.00415 0.00418 1.85035 A25 2.10946 0.00031 0.00000 -0.00647 -0.00703 2.10243 A26 2.01643 -0.00054 0.00000 -0.00085 -0.00050 2.01593 A27 1.62232 0.00233 0.00000 0.04174 0.04205 1.66437 A28 2.09340 -0.00029 0.00000 0.00025 0.00023 2.09363 A29 1.60223 0.00112 0.00000 0.01117 0.01117 1.61341 A30 1.82553 -0.00205 0.00000 -0.03480 -0.03494 1.79059 A31 2.08083 -0.00037 0.00000 -0.00866 -0.00881 2.07202 A32 2.09923 -0.00029 0.00000 0.00244 0.00250 2.10174 A33 2.09565 0.00059 0.00000 0.00481 0.00483 2.10047 A34 1.89959 -0.00003 0.00000 0.00030 0.00061 1.90020 A35 2.34587 0.00107 0.00000 0.00874 0.00837 2.35425 A36 2.03398 -0.00086 0.00000 -0.00653 -0.00689 2.02709 A37 1.90326 -0.00238 0.00000 -0.04117 -0.04177 1.86149 A38 1.91321 -0.00125 0.00000 -0.00989 -0.01006 1.90315 A39 1.25540 0.00469 0.00000 0.08414 0.08453 1.33994 A40 1.86933 0.00048 0.00000 -0.00088 -0.00120 1.86813 A41 2.13547 -0.00082 0.00000 -0.00464 -0.00403 2.13145 A42 2.22311 -0.00022 0.00000 -0.00868 -0.00988 2.21323 A43 1.86173 -0.00020 0.00000 0.00034 0.00015 1.86188 A44 1.93017 -0.00308 0.00000 -0.05037 -0.05084 1.87933 A45 1.34415 0.00486 0.00000 0.08394 0.08453 1.42868 A46 1.86661 0.00026 0.00000 -0.00005 -0.00019 1.86642 A47 2.21719 -0.00010 0.00000 -0.01370 -0.01533 2.20186 A48 2.11698 -0.00108 0.00000 -0.00473 -0.00402 2.11296 A49 1.90264 -0.00074 0.00000 0.00039 0.00065 1.90329 A50 2.35567 0.00061 0.00000 -0.00903 -0.00919 2.34648 A51 2.02434 0.00017 0.00000 0.00896 0.00882 2.03316 A52 1.88611 0.00001 0.00000 0.00032 0.00022 1.88633 A53 1.34004 -0.00285 0.00000 -0.06410 -0.06392 1.27612 D1 0.54616 0.00299 0.00000 0.02605 0.02604 0.57220 D2 -3.09716 0.00079 0.00000 0.03588 0.03586 -3.06130 D3 -1.20217 0.00022 0.00000 0.00328 0.00303 -1.19913 D4 -1.69726 0.00171 0.00000 0.01971 0.01999 -1.67726 D5 -2.75593 0.00201 0.00000 0.02025 0.02030 -2.73563 D6 -0.11606 -0.00019 0.00000 0.03008 0.03012 -0.08594 D7 1.77893 -0.00076 0.00000 -0.00252 -0.00271 1.77622 D8 1.28384 0.00073 0.00000 0.01391 0.01425 1.29809 D9 -0.02247 -0.00039 0.00000 0.00738 0.00759 -0.01488 D10 2.98819 -0.00096 0.00000 -0.00455 -0.00435 2.98384 D11 -3.00292 0.00050 0.00000 0.01275 0.01287 -2.99005 D12 0.00774 -0.00006 0.00000 0.00082 0.00093 0.00867 D13 -0.52629 -0.00273 0.00000 -0.02316 -0.02320 -0.54949 D14 1.65231 -0.00321 0.00000 -0.04016 -0.04022 1.61209 D15 -2.63267 -0.00311 0.00000 -0.03448 -0.03453 -2.66720 D16 3.08570 -0.00079 0.00000 -0.02978 -0.02973 3.05597 D17 -1.01888 -0.00127 0.00000 -0.04677 -0.04676 -1.06564 D18 0.97932 -0.00117 0.00000 -0.04109 -0.04106 0.93826 D19 1.20503 -0.00046 0.00000 -0.01649 -0.01632 1.18872 D20 -2.89955 -0.00094 0.00000 -0.03349 -0.03334 -2.93289 D21 -0.90134 -0.00084 0.00000 -0.02781 -0.02765 -0.92899 D22 1.26731 0.00026 0.00000 -0.01070 -0.01072 1.25659 D23 -2.83728 -0.00022 0.00000 -0.02770 -0.02774 -2.86502 D24 -0.83907 -0.00013 0.00000 -0.02202 -0.02205 -0.86112 D25 3.07878 -0.00187 0.00000 -0.02806 -0.02734 3.05144 D26 1.03739 -0.00037 0.00000 0.00232 0.00234 1.03973 D27 -1.12969 -0.00131 0.00000 -0.00750 -0.00785 -1.13754 D28 0.97174 -0.00195 0.00000 -0.03245 -0.03164 0.94010 D29 -1.06965 -0.00045 0.00000 -0.00207 -0.00196 -1.07161 D30 3.04645 -0.00138 0.00000 -0.01189 -0.01215 3.03430 D31 -1.06014 -0.00182 0.00000 -0.04013 -0.03924 -1.09938 D32 -3.10154 -0.00032 0.00000 -0.00976 -0.00955 -3.11109 D33 1.01457 -0.00126 0.00000 -0.01957 -0.01975 0.99482 D34 1.99437 -0.00041 0.00000 -0.00675 -0.00702 1.98735 D35 -0.11935 -0.00171 0.00000 -0.01479 -0.01503 -0.13437 D36 -2.16600 -0.00074 0.00000 -0.00803 -0.00859 -2.17458 D37 0.02383 0.00027 0.00000 -0.00981 -0.00978 0.01404 D38 2.16825 -0.00050 0.00000 -0.02137 -0.02135 2.14690 D39 -2.09622 -0.00028 0.00000 -0.01542 -0.01542 -2.11164 D40 -2.13324 0.00086 0.00000 0.00739 0.00741 -2.12583 D41 0.01118 0.00010 0.00000 -0.00418 -0.00415 0.00703 D42 2.02990 0.00032 0.00000 0.00177 0.00177 2.03167 D43 2.13664 0.00083 0.00000 -0.00010 -0.00010 2.13655 D44 -2.00212 0.00006 0.00000 -0.01167 -0.01166 -2.01378 D45 0.01660 0.00028 0.00000 -0.00572 -0.00574 0.01086 D46 0.48073 0.00243 0.00000 0.04018 0.04011 0.52083 D47 -3.03757 0.00090 0.00000 0.02036 0.02028 -3.01729 D48 -1.15761 -0.00031 0.00000 0.00257 0.00262 -1.15498 D49 -1.68602 0.00303 0.00000 0.05304 0.05298 -1.63304 D50 1.07886 0.00150 0.00000 0.03321 0.03316 1.11202 D51 2.95883 0.00029 0.00000 0.01543 0.01550 2.97433 D52 2.59373 0.00305 0.00000 0.04857 0.04853 2.64226 D53 -0.92457 0.00152 0.00000 0.02874 0.02871 -0.89586 D54 0.95540 0.00031 0.00000 0.01096 0.01104 0.96645 D55 -0.50606 -0.00254 0.00000 -0.03972 -0.03966 -0.54572 D56 2.76619 -0.00191 0.00000 -0.02763 -0.02755 2.73864 D57 3.02864 -0.00090 0.00000 -0.01871 -0.01870 3.00994 D58 0.01770 -0.00026 0.00000 -0.00662 -0.00659 0.01111 D59 1.14363 0.00088 0.00000 0.01524 0.01541 1.15905 D60 -1.86730 0.00151 0.00000 0.02732 0.02752 -1.83978 D61 1.11637 -0.00023 0.00000 -0.01402 -0.01384 1.10253 D62 -0.90732 0.00116 0.00000 0.01183 0.01145 -0.89587 D63 -2.98197 0.00067 0.00000 -0.01128 -0.01000 -2.99197 D64 -0.99607 -0.00079 0.00000 -0.01124 -0.01161 -1.00768 D65 -3.01976 0.00060 0.00000 0.01462 0.01368 -3.00608 D66 1.18878 0.00011 0.00000 -0.00849 -0.00777 1.18101 D67 -3.11867 -0.00045 0.00000 -0.00827 -0.00857 -3.12725 D68 1.14083 0.00095 0.00000 0.01758 0.01671 1.15754 D69 -0.93382 0.00046 0.00000 -0.00553 -0.00474 -0.93856 D70 -2.06654 0.00183 0.00000 0.03308 0.03270 -2.03384 D71 0.00254 -0.00067 0.00000 -0.00131 -0.00121 0.00132 D72 2.81641 -0.00225 0.00000 -0.04344 -0.04355 2.77286 D73 0.97565 0.00420 0.00000 0.06594 0.06570 1.04135 D74 3.04472 0.00170 0.00000 0.03155 0.03179 3.07651 D75 -0.42459 0.00012 0.00000 -0.01058 -0.01055 -0.43514 D76 0.01620 0.00086 0.00000 -0.00052 -0.00071 0.01549 D77 -3.04607 -0.00114 0.00000 -0.02765 -0.02764 -3.07371 D78 -0.02241 0.00051 0.00000 0.00598 0.00606 -0.01636 D79 2.04339 -0.00303 0.00000 -0.05235 -0.05262 1.99077 D80 -1.52524 -0.00553 0.00000 -0.09806 -0.09772 -1.62296 D81 -2.08502 0.00375 0.00000 0.06086 0.06124 -2.02378 D82 -0.01921 0.00020 0.00000 0.00253 0.00255 -0.01666 D83 2.69534 -0.00229 0.00000 -0.04319 -0.04254 2.65280 D84 1.40580 0.00557 0.00000 0.10464 0.10459 1.51038 D85 -2.81158 0.00202 0.00000 0.04631 0.04591 -2.76568 D86 -0.09703 -0.00047 0.00000 0.00060 0.00081 -0.09622 D87 1.77185 0.00002 0.00000 0.00030 0.00038 1.77223 D88 -1.76726 -0.00179 0.00000 -0.04907 -0.04870 -1.81596 D89 2.05048 -0.00139 0.00000 -0.02873 -0.02833 2.02216 D90 -1.05293 -0.00262 0.00000 -0.04022 -0.03991 -1.09284 D91 0.02984 0.00030 0.00000 -0.00292 -0.00306 0.02678 D92 -3.07357 -0.00092 0.00000 -0.01441 -0.01464 -3.08822 D93 -2.71448 0.00236 0.00000 0.04237 0.04269 -2.67179 D94 0.46530 0.00113 0.00000 0.03087 0.03110 0.49639 D95 -0.02827 -0.00072 0.00000 0.00210 0.00230 -0.02597 D96 3.08327 0.00026 0.00000 0.01074 0.01113 3.09441 Item Value Threshold Converged? Maximum Force 0.020342 0.000450 NO RMS Force 0.002609 0.000300 NO Maximum Displacement 0.176286 0.001800 NO RMS Displacement 0.030704 0.001200 NO Predicted change in Energy=-9.747698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641170 1.146368 0.368440 2 6 0 -0.291317 1.132302 0.003189 3 6 0 0.563497 2.327176 0.268440 4 6 0 -0.181768 3.648077 0.205450 5 6 0 -1.633624 3.502321 -0.091295 6 6 0 -2.326538 2.359000 0.309864 7 1 0 -0.072092 4.210322 1.172640 8 1 0 0.293951 4.294027 -0.585216 9 1 0 1.055891 2.196120 1.269951 10 1 0 1.399902 2.353322 -0.485671 11 1 0 0.263289 0.179618 -0.035938 12 1 0 -2.182418 0.205152 0.541037 13 1 0 -3.417734 2.388991 0.444005 14 1 0 -2.179355 4.443976 -0.265031 15 6 0 0.657978 1.667115 -2.664299 16 6 0 -0.667010 1.498929 -2.006163 17 6 0 -1.349986 2.729326 -2.130360 18 6 0 -0.438546 3.659977 -2.842572 19 8 0 0.753588 2.978766 -3.167015 20 8 0 1.643473 0.968592 -2.799458 21 8 0 -0.499139 4.844466 -3.167084 22 1 0 -1.112743 0.518843 -1.844157 23 1 0 -2.435699 2.864686 -2.165487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398468 0.000000 3 C 2.502972 1.492912 0.000000 4 C 2.900857 2.526268 1.517949 0.000000 5 C 2.400401 2.725381 2.517482 1.489022 0.000000 6 C 1.394144 2.396031 2.890507 2.504527 1.395793 7 H 3.535048 3.299982 2.183528 1.124102 2.130066 8 H 3.816008 3.268832 2.160993 1.126372 2.141566 9 H 3.031310 2.133393 1.123678 2.184752 3.285216 10 H 3.381474 2.142450 1.126472 2.157711 3.267722 11 H 2.173728 1.103053 2.189697 3.505217 3.826447 12 H 1.099375 2.173742 3.480998 3.996117 3.401814 13 H 2.169332 3.398245 3.985580 3.480472 2.170046 14 H 3.400757 3.821494 3.505521 2.201173 1.102144 15 C 3.841194 2.881437 3.007585 3.586760 3.903815 16 C 2.590759 2.076790 2.715504 3.121783 2.935071 17 C 2.972297 2.867629 3.094735 2.768545 2.199035 18 C 4.251486 3.809090 3.529709 3.058842 3.003763 19 O 4.646718 3.814635 3.501864 3.563199 3.928479 20 O 4.566844 3.409552 3.524783 4.420477 4.949070 21 O 5.242147 4.886101 4.389621 3.592500 3.542442 22 H 2.359790 2.112761 3.246985 3.854829 3.499283 23 H 3.163017 3.507518 3.899756 3.363814 2.313477 6 7 8 9 10 6 C 0.000000 7 H 3.042088 0.000000 8 H 3.378234 1.797513 0.000000 9 H 3.519819 2.310590 2.902312 0.000000 10 H 3.810415 2.892267 2.235928 1.795902 0.000000 11 H 3.402424 4.221341 4.151025 2.529791 2.493820 12 H 2.171007 4.570972 4.911186 3.870648 4.301370 13 H 1.099819 3.878335 4.297100 4.553319 4.906647 14 H 2.167785 2.561650 2.498449 4.227984 4.150976 15 C 4.269858 4.660795 3.369833 3.989550 2.401615 16 C 2.976195 4.220234 3.279499 3.766615 2.704443 17 C 2.654333 3.838772 2.745594 4.199366 3.226184 18 C 3.898065 4.069287 2.456466 4.614008 3.262241 19 O 4.686147 4.585966 2.933746 4.515594 2.828163 20 O 5.230880 5.406435 4.216942 4.290941 2.707474 21 O 4.648236 4.406554 2.756450 5.396216 4.123364 22 H 3.082091 4.879655 4.220869 4.148964 3.394728 23 H 2.528833 4.305864 3.462841 4.943725 4.218425 11 12 13 14 15 11 H 0.000000 12 H 2.512974 0.000000 13 H 4.319908 2.510891 0.000000 14 H 4.919730 4.314786 2.501855 0.000000 15 C 3.045769 4.525413 5.176301 4.638740 0.000000 16 C 2.547121 3.233968 3.789725 3.740593 1.488967 17 C 3.672911 3.768389 3.319452 2.665957 2.333518 18 C 4.525778 5.140595 4.614386 3.207614 2.281588 19 O 4.228387 5.482947 5.548624 4.378414 1.407939 20 O 3.188171 5.136068 6.176844 5.754618 1.215484 21 O 5.669760 6.173072 5.252382 3.377193 3.418666 22 H 2.297431 2.632823 3.747816 4.363252 2.264203 23 H 4.362236 3.802964 2.828449 2.484271 3.354673 16 17 18 19 20 16 C 0.000000 17 C 1.412714 0.000000 18 C 2.328498 1.484615 0.000000 19 O 2.357030 2.358368 1.410849 0.000000 20 O 2.499781 3.536761 3.402971 2.228854 0.000000 21 O 3.545213 2.504507 1.229632 2.247257 4.443910 22 H 1.088803 2.241525 3.364238 3.359221 2.951542 23 H 2.240299 1.094682 2.253787 3.344791 4.542768 21 22 23 21 O 0.000000 22 H 4.564829 0.000000 23 H 2.944995 2.712277 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 -2.303910 -0.742849 -0.703632 2 6 0 -1.360838 -1.365281 0.120325 3 6 0 -0.986951 -0.743044 1.424862 4 6 0 -1.051342 0.773534 1.428650 5 6 0 -1.494845 1.356777 0.132379 6 6 0 -2.362926 0.650044 -0.701410 7 1 0 -1.742824 1.137790 2.236596 8 1 0 -0.032090 1.177839 1.686287 9 1 0 -1.649662 -1.170892 2.225119 10 1 0 0.061555 -1.056119 1.692365 11 1 0 -1.233040 -2.460456 0.088932 12 1 0 -2.868110 -1.325919 -1.445476 13 1 0 -2.982216 1.182367 -1.438101 14 1 0 -1.435643 2.455022 0.061144 15 6 0 1.488860 -1.133288 -0.237557 16 6 0 0.271687 -0.705816 -0.981048 17 6 0 0.273809 0.706752 -1.001238 18 6 0 1.476940 1.148225 -0.251799 19 8 0 2.196052 0.012018 0.175293 20 8 0 1.944477 -2.201903 0.120042 21 8 0 1.934783 2.241764 0.074615 22 1 0 -0.245559 -1.367367 -1.674085 23 1 0 -0.177819 1.342383 -1.769571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2380098 0.8486156 0.6495571 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 468.8112325537 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.002135 0.001150 0.005008 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.415121621162E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 -0.000558230 0.001958838 0.004167159 2 6 0.007121549 0.007194463 0.013485631 3 6 0.003323598 -0.000513200 -0.001075782 4 6 -0.000172550 0.001963357 -0.001996784 5 6 0.003716601 -0.002458397 0.003027675 6 6 0.000805087 0.001729044 0.001076095 7 1 -0.000303423 -0.001485270 0.001235070 8 1 -0.000338511 0.001550898 0.000877616 9 1 -0.001779614 0.000793986 0.001353403 10 1 0.001518218 -0.000845905 0.001477995 11 1 -0.000875054 -0.001146377 -0.002360216 12 1 -0.000099872 0.000015774 0.000716536 13 1 -0.000066778 -0.000166627 -0.000079724 14 1 0.000055802 -0.000709337 -0.002923382 15 6 -0.006007577 0.007130864 0.007200148 16 6 -0.003906740 -0.000496848 -0.000243434 17 6 -0.006328242 -0.002223002 0.001124446 18 6 -0.000041736 0.017800719 -0.001647877 19 8 -0.001808260 0.003920720 -0.000964893 20 8 0.007035126 -0.007143756 -0.003470507 21 8 0.002077971 -0.019838909 0.003704132 22 1 -0.004760598 -0.006412806 -0.019344601 23 1 0.001393232 -0.000618230 -0.005338707 ------------------------------------------------------------------- Cartesian Forces: Max 0.019838909 RMS 0.005286023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020190532 RMS 0.002289614 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05786 0.00395 0.00745 0.00885 0.01103 Eigenvalues --- 0.01237 0.01497 0.01679 0.01938 0.02048 Eigenvalues --- 0.02279 0.02486 0.02795 0.03413 0.03602 Eigenvalues --- 0.03818 0.04036 0.04104 0.04296 0.04457 Eigenvalues --- 0.04650 0.04783 0.05381 0.06587 0.07700 Eigenvalues --- 0.08369 0.08798 0.09291 0.10555 0.11102 Eigenvalues --- 0.11248 0.11291 0.12146 0.12384 0.15104 Eigenvalues --- 0.15464 0.16662 0.18027 0.19812 0.27693 Eigenvalues --- 0.31987 0.32744 0.35050 0.38082 0.38372 Eigenvalues --- 0.39047 0.39205 0.40030 0.40402 0.40828 Eigenvalues --- 0.41534 0.41687 0.42424 0.44557 0.45919 Eigenvalues --- 0.49324 0.51339 0.54096 0.60075 0.64126 Eigenvalues --- 0.67159 0.69384 0.796051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D83 D80 D55 1 0.57759 0.30641 0.18451 0.17783 0.17710 D94 D46 D93 D56 A45 1 -0.16959 -0.16908 -0.16315 0.15917 -0.15821 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04139 -0.10762 -0.00062 -0.05786 2 R2 -0.02995 0.06692 0.00060 0.00395 3 R3 -0.00154 0.00545 0.00115 0.00745 4 R4 0.05118 -0.01149 0.00241 0.00885 5 R5 0.00127 -0.00190 -0.00508 0.01103 6 R6 -0.08105 0.30641 0.00563 0.01237 7 R7 0.31219 0.14425 0.01079 0.01497 8 R8 0.05092 0.01368 -0.00769 0.01679 9 R9 0.00046 0.01006 0.00177 0.01938 10 R10 0.00093 0.00549 0.00166 0.02048 11 R11 0.04939 -0.02541 -0.00404 0.02279 12 R12 0.00042 0.01142 -0.00156 0.02486 13 R13 0.00094 0.00631 0.00015 0.02795 14 R14 0.04237 -0.13228 0.00680 0.03413 15 R15 0.00132 0.00181 0.00402 0.03602 16 R16 -0.16253 0.57759 0.00070 0.03818 17 R17 -0.00156 0.00536 -0.00209 0.04036 18 R18 0.04119 0.02432 -0.00192 0.04104 19 R19 -0.00573 0.00128 0.00502 0.04296 20 R20 -0.07756 0.00488 0.00020 0.04457 21 R21 0.03658 -0.12146 -0.00129 0.04650 22 R22 -0.00340 -0.01700 0.00007 0.04783 23 R23 0.04250 0.01568 -0.00313 0.05381 24 R24 0.00224 -0.03314 0.00269 0.06587 25 R25 -0.00521 0.00827 -0.00165 0.07700 26 R26 -0.08719 0.06392 0.00426 0.08369 27 A1 -0.01483 0.02570 -0.00012 0.08798 28 A2 0.00245 0.00873 0.00025 0.09291 29 A3 0.01354 -0.03585 0.00225 0.10555 30 A4 -0.04321 0.02150 -0.00030 0.11102 31 A5 -0.01682 0.00351 0.00169 0.11248 32 A6 0.06926 0.01307 -0.00050 0.11291 33 A7 0.08402 0.03297 -0.00189 0.12146 34 A8 -0.01596 0.01194 0.00100 0.12384 35 A9 0.07881 -0.06289 0.00002 0.15104 36 A10 0.05803 -0.09827 0.00172 0.15464 37 A11 0.01234 -0.03046 0.00006 0.16662 38 A12 0.01181 -0.01506 -0.00085 0.18027 39 A13 -0.02803 0.00997 -0.00037 0.19812 40 A14 0.00347 -0.01345 0.00065 0.27693 41 A15 0.00725 0.00988 0.00300 0.31987 42 A16 0.00673 -0.01807 0.00017 0.32744 43 A17 0.01203 0.01720 0.00070 0.35050 44 A18 0.00059 -0.00624 0.00055 0.38082 45 A19 -0.03001 0.00841 -0.00191 0.38372 46 A20 0.00744 -0.01884 -0.00008 0.39047 47 A21 0.01255 0.02516 -0.00015 0.39205 48 A22 0.00380 -0.02328 0.00013 0.40030 49 A23 0.00810 0.01282 -0.00012 0.40402 50 A24 0.00014 -0.00484 0.00011 0.40828 51 A25 -0.03977 0.05698 0.00074 0.41534 52 A26 -0.01210 0.00258 0.00050 0.41687 53 A27 0.09469 -0.13095 0.00114 0.42424 54 A28 -0.01231 0.00754 -0.00162 0.44557 55 A29 0.07568 -0.04530 -0.00525 0.45919 56 A30 -0.01193 0.01068 -0.00048 0.49324 57 A31 -0.01441 0.01458 0.00065 0.51339 58 A32 0.01277 -0.03269 -0.00021 0.54096 59 A33 0.00264 0.02072 0.00078 0.60075 60 A34 -0.00413 -0.00661 -0.00019 0.64126 61 A35 0.00495 0.00716 -0.02024 0.67159 62 A36 0.00133 0.00156 0.00263 0.69384 63 A37 -0.02945 -0.00594 -0.00591 0.79605 64 A38 -0.00817 -0.01382 0.000001000.00000 65 A39 0.19468 -0.05885 0.000001000.00000 66 A40 -0.00488 0.01368 0.000001000.00000 67 A41 -0.02742 -0.00959 0.000001000.00000 68 A42 -0.03804 0.02856 0.000001000.00000 69 A43 0.00359 -0.01532 0.000001000.00000 70 A44 -0.04114 0.01752 0.000001000.00000 71 A45 0.19818 -0.15821 0.000001000.00000 72 A46 -0.00922 0.01925 0.000001000.00000 73 A47 -0.04453 0.05445 0.000001000.00000 74 A48 -0.03210 0.00720 0.000001000.00000 75 A49 -0.00211 -0.00835 0.000001000.00000 76 A50 0.01570 0.00525 0.000001000.00000 77 A51 -0.01312 0.00322 0.000001000.00000 78 A52 0.02044 -0.01873 0.000001000.00000 79 A53 -0.17491 0.09262 0.000001000.00000 80 D1 0.17521 -0.09934 0.000001000.00000 81 D2 -0.00428 -0.01089 0.000001000.00000 82 D3 0.04976 -0.03784 0.000001000.00000 83 D4 0.06617 -0.00920 0.000001000.00000 84 D5 0.18434 -0.11240 0.000001000.00000 85 D6 0.00485 -0.02394 0.000001000.00000 86 D7 0.05889 -0.05090 0.000001000.00000 87 D8 0.07530 -0.02226 0.000001000.00000 88 D9 -0.00156 -0.04391 0.000001000.00000 89 D10 0.00660 -0.02146 0.000001000.00000 90 D11 -0.00960 -0.03527 0.000001000.00000 91 D12 -0.00144 -0.01282 0.000001000.00000 92 D13 -0.16289 0.10078 0.000001000.00000 93 D14 -0.17114 0.07403 0.000001000.00000 94 D15 -0.16478 0.06470 0.000001000.00000 95 D16 0.00600 0.01986 0.000001000.00000 96 D17 -0.00225 -0.00689 0.000001000.00000 97 D18 0.00411 -0.01622 0.000001000.00000 98 D19 -0.04378 0.08312 0.000001000.00000 99 D20 -0.05203 0.05637 0.000001000.00000 100 D21 -0.04567 0.04703 0.000001000.00000 101 D22 -0.03358 0.09341 0.000001000.00000 102 D23 -0.04183 0.06666 0.000001000.00000 103 D24 -0.03547 0.05732 0.000001000.00000 104 D25 -0.04667 0.00502 0.000001000.00000 105 D26 -0.02154 -0.00103 0.000001000.00000 106 D27 -0.03167 -0.01679 0.000001000.00000 107 D28 -0.03001 -0.00892 0.000001000.00000 108 D29 -0.00488 -0.01497 0.000001000.00000 109 D30 -0.01501 -0.03074 0.000001000.00000 110 D31 -0.04067 0.00578 0.000001000.00000 111 D32 -0.01554 -0.00027 0.000001000.00000 112 D33 -0.02568 -0.01603 0.000001000.00000 113 D34 0.00650 -0.00445 0.000001000.00000 114 D35 -0.02345 -0.02949 0.000001000.00000 115 D36 -0.02949 -0.00376 0.000001000.00000 116 D37 -0.00029 0.03696 0.000001000.00000 117 D38 -0.01132 -0.00166 0.000001000.00000 118 D39 0.00034 -0.00338 0.000001000.00000 119 D40 0.01053 0.06133 0.000001000.00000 120 D41 -0.00050 0.02270 0.000001000.00000 121 D42 0.01115 0.02098 0.000001000.00000 122 D43 -0.00090 0.06884 0.000001000.00000 123 D44 -0.01193 0.03022 0.000001000.00000 124 D45 -0.00028 0.02850 0.000001000.00000 125 D46 0.16381 -0.16908 0.000001000.00000 126 D47 -0.00889 0.00996 0.000001000.00000 127 D48 0.02450 -0.04622 0.000001000.00000 128 D49 0.17201 -0.13321 0.000001000.00000 129 D50 -0.00068 0.04583 0.000001000.00000 130 D51 0.03271 -0.01035 0.000001000.00000 131 D52 0.16552 -0.12172 0.000001000.00000 132 D53 -0.00718 0.05732 0.000001000.00000 133 D54 0.02621 0.00113 0.000001000.00000 134 D55 -0.17567 0.17710 0.000001000.00000 135 D56 -0.18468 0.15917 0.000001000.00000 136 D57 0.00501 -0.00945 0.000001000.00000 137 D58 -0.00400 -0.02738 0.000001000.00000 138 D59 -0.02472 0.00416 0.000001000.00000 139 D60 -0.03373 -0.01377 0.000001000.00000 140 D61 -0.01366 0.05682 0.000001000.00000 141 D62 0.01472 0.03380 0.000001000.00000 142 D63 -0.00735 0.07106 0.000001000.00000 143 D64 0.00627 0.01925 0.000001000.00000 144 D65 0.03466 -0.00378 0.000001000.00000 145 D66 0.01258 0.03349 0.000001000.00000 146 D67 -0.00047 0.02244 0.000001000.00000 147 D68 0.02791 -0.00058 0.000001000.00000 148 D69 0.00584 0.03668 0.000001000.00000 149 D70 0.02742 -0.02062 0.000001000.00000 150 D71 0.00110 -0.03282 0.000001000.00000 151 D72 -0.18285 0.05620 0.000001000.00000 152 D73 0.07060 0.02174 0.000001000.00000 153 D74 0.04428 0.00954 0.000001000.00000 154 D75 -0.13966 0.09855 0.000001000.00000 155 D76 -0.00288 0.04246 0.000001000.00000 156 D77 -0.03716 0.00872 0.000001000.00000 157 D78 0.01021 -0.01841 0.000001000.00000 158 D79 -0.03963 0.00349 0.000001000.00000 159 D80 -0.23176 0.17783 0.000001000.00000 160 D81 0.05129 -0.01174 0.000001000.00000 161 D82 0.00145 0.01017 0.000001000.00000 162 D83 -0.19068 0.18451 0.000001000.00000 163 D84 0.24297 -0.09540 0.000001000.00000 164 D85 0.19313 -0.07350 0.000001000.00000 165 D86 0.00100 0.10084 0.000001000.00000 166 D87 0.08355 -0.04086 0.000001000.00000 167 D88 -0.13060 0.06079 0.000001000.00000 168 D89 -0.02340 0.01574 0.000001000.00000 169 D90 -0.04654 0.00930 0.000001000.00000 170 D91 -0.00337 0.01565 0.000001000.00000 171 D92 -0.02652 0.00922 0.000001000.00000 172 D93 0.18141 -0.16315 0.000001000.00000 173 D94 0.15826 -0.16959 0.000001000.00000 174 D95 0.00367 -0.03568 0.000001000.00000 175 D96 0.02260 -0.03047 0.000001000.00000 RFO step: Lambda0=6.656025826D-06 Lambda=-1.28712126D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.02488074 RMS(Int)= 0.00211736 Iteration 2 RMS(Cart)= 0.00198808 RMS(Int)= 0.00025996 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00025995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64272 0.00121 0.00000 -0.01085 -0.01096 2.63176 R2 2.63455 -0.00114 0.00000 0.00552 0.00524 2.63979 R3 2.07752 0.00015 0.00000 0.00024 0.00024 2.07775 R4 2.82120 0.00147 0.00000 -0.00454 -0.00458 2.81662 R5 2.08447 0.00063 0.00000 -0.00035 -0.00035 2.08411 R6 3.92456 0.00562 0.00000 0.09160 0.09168 4.01624 R7 3.99254 0.01265 0.00000 0.23502 0.23485 4.22739 R8 2.86851 0.00040 0.00000 0.00398 0.00395 2.87246 R9 2.12344 0.00033 0.00000 0.00204 0.00204 2.12548 R10 2.12872 0.00012 0.00000 -0.00157 -0.00157 2.12715 R11 2.81384 -0.00010 0.00000 -0.00004 -0.00002 2.81383 R12 2.12425 0.00029 0.00000 0.00157 0.00157 2.12581 R13 2.12853 0.00013 0.00000 -0.00175 -0.00175 2.12679 R14 2.63767 -0.00174 0.00000 -0.01076 -0.01091 2.62676 R15 2.08275 -0.00017 0.00000 0.00061 0.00061 2.08336 R16 4.15557 0.00226 0.00000 0.01610 0.01630 4.17187 R17 2.07836 0.00005 0.00000 -0.00026 -0.00026 2.07810 R18 2.81374 -0.00056 0.00000 0.00087 0.00104 2.81478 R19 2.66062 0.00210 0.00000 -0.00099 -0.00124 2.65938 R20 2.29693 0.01020 0.00000 0.02691 0.02691 2.32385 R21 2.66964 -0.00114 0.00000 -0.00744 -0.00678 2.66286 R22 2.05754 0.00087 0.00000 0.00032 0.00049 2.05803 R23 2.80552 -0.00055 0.00000 0.00571 0.00575 2.81127 R24 2.06865 -0.00129 0.00000 -0.00395 -0.00395 2.06470 R25 2.66612 -0.00204 0.00000 0.00020 -0.00013 2.66599 R26 2.32367 -0.02019 0.00000 -0.03273 -0.03273 2.29094 A1 2.06268 -0.00027 0.00000 -0.00024 -0.00021 2.06247 A2 2.10320 0.00036 0.00000 0.00341 0.00341 2.10660 A3 2.10510 -0.00017 0.00000 -0.00359 -0.00362 2.10148 A4 2.09234 -0.00056 0.00000 0.00401 0.00407 2.09641 A5 2.09817 0.00032 0.00000 -0.00090 -0.00151 2.09666 A6 1.64718 0.00030 0.00000 -0.01156 -0.01147 1.63571 A7 1.42631 0.00123 0.00000 0.00471 0.00473 1.43104 A8 1.99289 -0.00009 0.00000 0.01227 0.01221 2.00510 A9 1.70539 0.00111 0.00000 0.01246 0.01252 1.71791 A10 2.22731 0.00000 0.00000 -0.01171 -0.01187 2.21544 A11 1.78146 -0.00073 0.00000 -0.03348 -0.03371 1.74775 A12 1.48438 -0.00042 0.00000 -0.02708 -0.02705 1.45732 A13 1.99103 -0.00094 0.00000 -0.00559 -0.00571 1.98533 A14 1.89222 0.00017 0.00000 -0.00833 -0.00847 1.88375 A15 1.90157 0.00053 0.00000 0.00895 0.00895 1.91052 A16 1.93223 0.00000 0.00000 -0.01105 -0.01117 1.92107 A17 1.89290 0.00047 0.00000 0.01321 0.01321 1.90611 A18 1.84835 -0.00016 0.00000 0.00388 0.00396 1.85231 A19 1.98428 -0.00005 0.00000 -0.00186 -0.00188 1.98240 A20 1.93012 -0.00018 0.00000 -0.01034 -0.01044 1.91968 A21 1.89738 0.00034 0.00000 0.01076 0.01074 1.90812 A22 1.89185 -0.00035 0.00000 -0.00843 -0.00853 1.88332 A23 1.90503 0.00019 0.00000 0.00686 0.00681 1.91185 A24 1.85035 0.00006 0.00000 0.00359 0.00366 1.85401 A25 2.10243 0.00029 0.00000 0.00043 0.00039 2.10282 A26 2.01593 -0.00036 0.00000 0.00097 0.00120 2.01712 A27 1.66437 0.00132 0.00000 0.02532 0.02541 1.68977 A28 2.09363 -0.00012 0.00000 0.00187 0.00163 2.09526 A29 1.61341 0.00057 0.00000 0.00183 0.00179 1.61519 A30 1.79059 -0.00141 0.00000 -0.03536 -0.03542 1.75517 A31 2.07202 0.00019 0.00000 -0.00509 -0.00512 2.06690 A32 2.10174 -0.00032 0.00000 -0.00172 -0.00172 2.10001 A33 2.10047 0.00009 0.00000 0.00561 0.00559 2.10607 A34 1.90020 -0.00086 0.00000 0.00208 0.00239 1.90259 A35 2.35425 0.00010 0.00000 -0.01077 -0.01112 2.34313 A36 2.02709 0.00083 0.00000 0.01027 0.00994 2.03703 A37 1.86149 -0.00199 0.00000 -0.04586 -0.04636 1.81513 A38 1.90315 -0.00117 0.00000 -0.01056 -0.01077 1.89238 A39 1.33994 0.00383 0.00000 0.07908 0.07936 1.41930 A40 1.86813 0.00053 0.00000 0.00069 0.00031 1.86844 A41 2.13145 -0.00053 0.00000 -0.00674 -0.00596 2.12549 A42 2.21323 -0.00045 0.00000 -0.00612 -0.00706 2.20617 A43 1.86188 0.00043 0.00000 -0.00013 -0.00013 1.86175 A44 1.87933 -0.00245 0.00000 -0.04958 -0.05005 1.82928 A45 1.42868 0.00290 0.00000 0.05559 0.05562 1.48430 A46 1.86642 -0.00011 0.00000 -0.00031 -0.00041 1.86601 A47 2.20186 -0.00003 0.00000 -0.00190 -0.00256 2.19930 A48 2.11296 -0.00044 0.00000 -0.00358 -0.00291 2.11004 A49 1.90329 0.00066 0.00000 0.00029 0.00050 1.90378 A50 2.34648 0.00162 0.00000 0.01471 0.01457 2.36105 A51 2.03316 -0.00227 0.00000 -0.01473 -0.01487 2.01829 A52 1.88633 -0.00024 0.00000 -0.00255 -0.00260 1.88373 A53 1.27612 -0.00276 0.00000 -0.05581 -0.05591 1.22021 D1 0.57220 0.00159 0.00000 0.00533 0.00537 0.57757 D2 -3.06130 0.00080 0.00000 0.04413 0.04414 -3.01717 D3 -1.19913 0.00021 0.00000 -0.00307 -0.00313 -1.20227 D4 -1.67726 0.00098 0.00000 0.01518 0.01538 -1.66188 D5 -2.73563 0.00103 0.00000 0.00219 0.00220 -2.73342 D6 -0.08594 0.00024 0.00000 0.04099 0.04097 -0.04497 D7 1.77622 -0.00035 0.00000 -0.00621 -0.00629 1.76993 D8 1.29809 0.00042 0.00000 0.01204 0.01222 1.31031 D9 -0.01488 -0.00029 0.00000 0.00449 0.00454 -0.01034 D10 2.98384 -0.00059 0.00000 -0.00459 -0.00455 2.97929 D11 -2.99005 0.00021 0.00000 0.00694 0.00699 -2.98306 D12 0.00867 -0.00009 0.00000 -0.00214 -0.00209 0.00658 D13 -0.54949 -0.00124 0.00000 -0.00288 -0.00289 -0.55238 D14 1.61209 -0.00177 0.00000 -0.02750 -0.02748 1.58461 D15 -2.66720 -0.00160 0.00000 -0.02265 -0.02266 -2.68985 D16 3.05597 -0.00063 0.00000 -0.03608 -0.03618 3.01978 D17 -1.06564 -0.00116 0.00000 -0.06071 -0.06077 -1.12641 D18 0.93826 -0.00099 0.00000 -0.05586 -0.05595 0.88231 D19 1.18872 -0.00035 0.00000 -0.00799 -0.00783 1.18089 D20 -2.93289 -0.00088 0.00000 -0.03262 -0.03241 -2.96530 D21 -0.92899 -0.00071 0.00000 -0.02777 -0.02759 -0.95659 D22 1.25659 0.00006 0.00000 -0.00124 -0.00137 1.25522 D23 -2.86502 -0.00048 0.00000 -0.02587 -0.02596 -2.89097 D24 -0.86112 -0.00030 0.00000 -0.02102 -0.02113 -0.88225 D25 3.05144 -0.00160 0.00000 -0.02617 -0.02546 3.02598 D26 1.03973 -0.00060 0.00000 0.00222 0.00214 1.04187 D27 -1.13754 -0.00116 0.00000 -0.01211 -0.01248 -1.15003 D28 0.94010 -0.00127 0.00000 -0.03004 -0.02934 0.91075 D29 -1.07161 -0.00028 0.00000 -0.00166 -0.00174 -1.07335 D30 3.03430 -0.00084 0.00000 -0.01599 -0.01636 3.01793 D31 -1.09938 -0.00134 0.00000 -0.03812 -0.03710 -1.13648 D32 -3.11109 -0.00034 0.00000 -0.00973 -0.00950 -3.12059 D33 0.99482 -0.00090 0.00000 -0.02406 -0.02412 0.97070 D34 1.98735 -0.00076 0.00000 -0.01311 -0.01338 1.97397 D35 -0.13437 -0.00103 0.00000 -0.01862 -0.01887 -0.15324 D36 -2.17458 -0.00056 0.00000 -0.00888 -0.00969 -2.18428 D37 0.01404 0.00020 0.00000 -0.00611 -0.00609 0.00795 D38 2.14690 -0.00043 0.00000 -0.02629 -0.02623 2.12067 D39 -2.11164 -0.00026 0.00000 -0.02147 -0.02148 -2.13312 D40 -2.12583 0.00067 0.00000 0.01752 0.01747 -2.10835 D41 0.00703 0.00004 0.00000 -0.00266 -0.00267 0.00436 D42 2.03167 0.00021 0.00000 0.00216 0.00209 2.03376 D43 2.13655 0.00060 0.00000 0.01129 0.01130 2.14785 D44 -2.01378 -0.00003 0.00000 -0.00889 -0.00884 -2.02262 D45 0.01086 0.00014 0.00000 -0.00407 -0.00408 0.00678 D46 0.52083 0.00128 0.00000 0.01483 0.01488 0.53571 D47 -3.01729 0.00076 0.00000 0.02394 0.02389 -2.99340 D48 -1.15498 -0.00022 0.00000 -0.00261 -0.00265 -1.15763 D49 -1.63304 0.00181 0.00000 0.03573 0.03577 -1.59727 D50 1.11202 0.00129 0.00000 0.04484 0.04478 1.15680 D51 2.97433 0.00031 0.00000 0.01830 0.01824 2.99258 D52 2.64226 0.00183 0.00000 0.03239 0.03246 2.67473 D53 -0.89586 0.00131 0.00000 0.04150 0.04147 -0.85439 D54 0.96645 0.00032 0.00000 0.01496 0.01494 0.98139 D55 -0.54572 -0.00133 0.00000 -0.01373 -0.01378 -0.55950 D56 2.73864 -0.00100 0.00000 -0.00404 -0.00404 2.73459 D57 3.00994 -0.00074 0.00000 -0.02302 -0.02308 2.98686 D58 0.01111 -0.00040 0.00000 -0.01333 -0.01334 -0.00223 D59 1.15905 0.00059 0.00000 0.01696 0.01701 1.17606 D60 -1.83978 0.00092 0.00000 0.02665 0.02675 -1.81303 D61 1.10253 0.00001 0.00000 -0.00650 -0.00634 1.09619 D62 -0.89587 0.00109 0.00000 0.01744 0.01702 -0.87885 D63 -2.99197 0.00076 0.00000 0.00629 0.00690 -2.98506 D64 -1.00768 -0.00050 0.00000 -0.00986 -0.00993 -1.01761 D65 -3.00608 0.00058 0.00000 0.01408 0.01343 -2.99265 D66 1.18101 0.00025 0.00000 0.00293 0.00332 1.18432 D67 -3.12725 -0.00028 0.00000 -0.00574 -0.00587 -3.13311 D68 1.15754 0.00080 0.00000 0.01820 0.01750 1.17504 D69 -0.93856 0.00047 0.00000 0.00705 0.00738 -0.93118 D70 -2.03384 0.00171 0.00000 0.03377 0.03340 -2.00044 D71 0.00132 -0.00036 0.00000 -0.00067 -0.00060 0.00072 D72 2.77286 -0.00157 0.00000 -0.03228 -0.03240 2.74046 D73 1.04135 0.00316 0.00000 0.06618 0.06581 1.10715 D74 3.07651 0.00109 0.00000 0.03174 0.03181 3.10832 D75 -0.43514 -0.00012 0.00000 0.00013 0.00001 -0.43513 D76 0.01549 0.00039 0.00000 -0.00360 -0.00375 0.01175 D77 -3.07371 -0.00073 0.00000 -0.02833 -0.02888 -3.10259 D78 -0.01636 0.00022 0.00000 0.00298 0.00304 -0.01332 D79 1.99077 -0.00244 0.00000 -0.05411 -0.05432 1.93644 D80 -1.62296 -0.00381 0.00000 -0.06750 -0.06752 -1.69048 D81 -2.02378 0.00285 0.00000 0.06154 0.06183 -1.96195 D82 -0.01666 0.00019 0.00000 0.00445 0.00447 -0.01219 D83 2.65280 -0.00117 0.00000 -0.00894 -0.00873 2.64407 D84 1.51038 0.00414 0.00000 0.09513 0.09512 1.60550 D85 -2.76568 0.00148 0.00000 0.03804 0.03776 -2.72792 D86 -0.09622 0.00011 0.00000 0.02465 0.02456 -0.07166 D87 1.77223 -0.00004 0.00000 -0.00677 -0.00692 1.76531 D88 -1.81596 -0.00129 0.00000 -0.04349 -0.04350 -1.85947 D89 2.02216 -0.00067 0.00000 -0.03082 -0.03027 1.99189 D90 -1.09284 -0.00139 0.00000 -0.04385 -0.04347 -1.13631 D91 0.02678 0.00006 0.00000 -0.00680 -0.00692 0.01986 D92 -3.08822 -0.00065 0.00000 -0.01983 -0.02012 -3.10833 D93 -2.67179 0.00122 0.00000 0.00528 0.00540 -2.66639 D94 0.49639 0.00050 0.00000 -0.00775 -0.00780 0.48859 D95 -0.02597 -0.00028 0.00000 0.00644 0.00658 -0.01939 D96 3.09441 0.00034 0.00000 0.01729 0.01734 3.11175 Item Value Threshold Converged? Maximum Force 0.020191 0.000450 NO RMS Force 0.002290 0.000300 NO Maximum Displacement 0.181336 0.001800 NO RMS Displacement 0.026137 0.001200 NO Predicted change in Energy=-6.595866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623619 1.155309 0.388044 2 6 0 -0.280508 1.139376 0.020183 3 6 0 0.578446 2.330839 0.273501 4 6 0 -0.169880 3.651861 0.199767 5 6 0 -1.620160 3.499000 -0.101037 6 6 0 -2.312052 2.368827 0.318667 7 1 0 -0.075325 4.202412 1.176200 8 1 0 0.308959 4.308239 -0.579024 9 1 0 1.048327 2.209539 1.288182 10 1 0 1.427952 2.344631 -0.464885 11 1 0 0.262779 0.182222 -0.050581 12 1 0 -2.166910 0.216927 0.570182 13 1 0 -3.403282 2.396473 0.451903 14 1 0 -2.164886 4.435275 -0.306202 15 6 0 0.647954 1.677951 -2.647232 16 6 0 -0.696323 1.486370 -2.034959 17 6 0 -1.381331 2.712411 -2.149939 18 6 0 -0.454169 3.665286 -2.817420 19 8 0 0.753821 3.000585 -3.116143 20 8 0 1.636952 0.960775 -2.787835 21 8 0 -0.502087 4.834285 -3.134983 22 1 0 -1.148114 0.499988 -1.940116 23 1 0 -2.464116 2.838888 -2.223006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392668 0.000000 3 C 2.498817 1.490488 0.000000 4 C 2.895096 2.521323 1.520041 0.000000 5 C 2.394181 2.716098 2.517687 1.489014 0.000000 6 C 1.396918 2.393286 2.891101 2.499843 1.390021 7 H 3.507598 3.280345 2.178318 1.124931 2.124297 8 H 3.822440 3.278447 2.170146 1.125448 2.145888 9 H 3.010141 2.125764 1.124758 2.179212 3.273142 10 H 3.384386 2.146338 1.125640 2.168797 3.279625 11 H 2.167439 1.102866 2.195730 3.505462 3.814318 12 H 1.099500 2.170697 3.477589 3.990502 3.394330 13 H 2.170660 3.393876 3.986263 3.477709 2.168140 14 H 3.396046 3.810559 3.505792 2.202225 1.102466 15 C 3.827023 2.875275 2.993622 3.559575 3.865704 16 C 2.615420 2.125304 2.768962 3.156025 2.940103 17 C 2.987412 2.897530 3.139965 2.805583 2.207660 18 C 4.235871 3.802943 3.521482 3.030581 2.960730 19 O 4.619156 3.790842 3.459625 3.503233 3.869763 20 O 4.555807 3.404925 3.516999 4.408213 4.926484 21 O 5.215786 4.863797 4.364923 3.553737 3.498271 22 H 2.464930 2.237036 3.351585 3.933235 3.549522 23 H 3.218456 3.562076 3.968355 3.434279 2.377133 6 7 8 9 10 6 C 0.000000 7 H 3.016678 0.000000 8 H 3.381844 1.799912 0.000000 9 H 3.501069 2.290562 2.904766 0.000000 10 H 3.821279 2.899026 2.262948 1.798781 0.000000 11 H 3.398138 4.216781 4.159977 2.553309 2.491042 12 H 2.171405 4.541595 4.918276 3.850166 4.303665 13 H 1.099681 3.855038 4.300975 4.533335 4.917724 14 H 2.163868 2.572549 2.492083 4.221457 4.159863 15 C 4.246823 4.638391 3.363156 3.991287 2.411534 16 C 2.988120 4.251360 3.330658 3.822309 2.777461 17 C 2.660509 3.871557 2.805623 4.239905 3.296474 18 C 3.868795 4.047348 2.450749 4.607892 3.289518 19 O 4.647216 4.533881 2.888743 4.484481 2.813165 20 O 5.218007 5.399414 4.224681 4.303464 2.711979 21 O 4.613259 4.378091 2.732663 5.371914 4.129509 22 H 3.154269 4.956838 4.298652 4.262491 3.495015 23 H 2.589244 4.372656 3.542825 5.006174 4.299241 11 12 13 14 15 11 H 0.000000 12 H 2.507976 0.000000 13 H 4.312239 2.508590 0.000000 14 H 4.903811 4.308424 2.503010 0.000000 15 C 3.021285 4.517722 5.151061 4.582066 0.000000 16 C 2.560945 3.249749 3.786871 3.720392 1.489518 17 C 3.675903 3.774074 3.310240 2.642269 2.331396 18 C 4.505680 5.128403 4.582098 3.134589 2.278846 19 O 4.193086 5.465201 5.511571 4.298017 1.407284 20 O 3.160230 5.128251 6.161257 5.717046 1.229726 21 O 5.633849 6.149787 5.217817 3.305467 3.394546 22 H 2.379483 2.723906 3.795285 4.380637 2.261299 23 H 4.383294 3.842514 2.869303 2.512394 3.348541 16 17 18 19 20 16 C 0.000000 17 C 1.409125 0.000000 18 C 2.327780 1.487659 0.000000 19 O 2.358968 2.361243 1.410781 0.000000 20 O 2.507438 3.547558 3.418778 2.246894 0.000000 21 O 3.529351 2.499146 1.212312 2.222637 4.438477 22 H 1.089063 2.234554 3.357132 3.354606 2.947464 23 H 2.233777 1.092593 2.253031 3.343495 4.545888 21 22 23 21 O 0.000000 22 H 4.542157 0.000000 23 H 2.943275 2.698582 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 -2.303726 -0.737314 -0.689448 2 6 0 -1.366255 -1.362390 0.129060 3 6 0 -0.982783 -0.747780 1.431657 4 6 0 -1.034617 0.771377 1.430645 5 6 0 -1.469338 1.351751 0.130128 6 6 0 -2.350376 0.658822 -0.691930 7 1 0 -1.744518 1.132461 2.225080 8 1 0 -0.022010 1.178808 1.704983 9 1 0 -1.669403 -1.156868 2.223035 10 1 0 0.054166 -1.082840 1.713681 11 1 0 -1.220183 -2.453947 0.070089 12 1 0 -2.876169 -1.314552 -1.429722 13 1 0 -2.965415 1.192450 -1.431028 14 1 0 -1.379710 2.447200 0.044167 15 6 0 1.476190 -1.125202 -0.233508 16 6 0 0.289527 -0.700350 -1.027231 17 6 0 0.286300 0.708674 -1.043733 18 6 0 1.460680 1.153556 -0.246212 19 8 0 2.162840 0.019264 0.212762 20 8 0 1.930563 -2.213454 0.115032 21 8 0 1.917963 2.224932 0.089566 22 1 0 -0.173076 -1.356413 -1.763193 23 1 0 -0.128224 1.340905 -1.832538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2318568 0.8548962 0.6562910 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 469.0263956173 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001163 0.001056 0.000960 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) = -0.470303684701E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 0.000448229 -0.000788211 0.001706231 2 6 0.005122208 0.001746162 0.011211105 3 6 0.001798460 0.000325112 -0.001343615 4 6 0.000051901 0.000712442 -0.001985738 5 6 0.001563238 0.001655552 0.003562884 6 6 -0.000834865 0.001827985 0.000320741 7 1 -0.000154730 -0.000820724 0.000623572 8 1 -0.000140484 0.000741877 0.000604284 9 1 -0.001002933 0.000495848 0.000674811 10 1 0.000728710 -0.000347796 0.000963475 11 1 -0.000264701 -0.000519027 -0.001826155 12 1 -0.000096584 -0.000040528 0.000313391 13 1 -0.000143842 -0.000151314 -0.000221065 14 1 0.000276377 -0.000529846 -0.002109928 15 6 0.015009670 -0.009771829 0.001911184 16 6 -0.003393900 0.002309433 -0.003325536 17 6 -0.001371417 -0.004183144 -0.001890281 18 6 -0.000218842 -0.013602179 0.006559333 19 8 0.002528371 -0.004584699 0.000655744 20 8 -0.016172715 0.012261961 0.000302777 21 8 -0.001996865 0.016714990 -0.004857109 22 1 -0.002143912 -0.003984706 -0.010212968 23 1 0.000408625 0.000532643 -0.001637136 ------------------------------------------------------------------- Cartesian Forces: Max 0.016714990 RMS 0.004937926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020192568 RMS 0.002239738 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05927 0.00394 0.00640 0.00767 0.00941 Eigenvalues --- 0.01178 0.01352 0.01630 0.01932 0.02047 Eigenvalues --- 0.02266 0.02485 0.02789 0.03360 0.03584 Eigenvalues --- 0.03817 0.04026 0.04096 0.04256 0.04452 Eigenvalues --- 0.04638 0.04772 0.05351 0.06584 0.07695 Eigenvalues --- 0.08322 0.08795 0.09290 0.10543 0.11091 Eigenvalues --- 0.11236 0.11277 0.12267 0.12379 0.15072 Eigenvalues --- 0.15407 0.16603 0.18009 0.19784 0.27622 Eigenvalues --- 0.31981 0.32656 0.35024 0.38065 0.38376 Eigenvalues --- 0.39047 0.39205 0.40016 0.40397 0.40824 Eigenvalues --- 0.41532 0.41668 0.42444 0.44544 0.46105 Eigenvalues --- 0.49348 0.51313 0.54075 0.60057 0.64093 Eigenvalues --- 0.69369 0.70107 0.795981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D83 D94 1 0.57384 0.33338 0.22069 0.17959 -0.17336 D55 D93 D46 D56 D80 1 0.17020 -0.16303 -0.16192 0.15646 0.15375 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04633 -0.11017 0.00507 -0.05927 2 R2 -0.03300 0.06767 0.00103 0.00394 3 R3 -0.00339 0.00541 0.00864 0.00640 4 R4 0.05064 -0.01257 -0.00354 0.00767 5 R5 -0.00045 -0.00215 0.00372 0.00941 6 R6 -0.11623 0.33338 -0.00257 0.01178 7 R7 0.26937 0.22069 -0.00359 0.01352 8 R8 0.04871 0.01417 -0.00117 0.01630 9 R9 -0.00268 0.01061 0.00043 0.01932 10 R10 -0.00207 0.00464 0.00066 0.02047 11 R11 0.04949 -0.02607 -0.00164 0.02266 12 R12 -0.00271 0.01178 -0.00069 0.02485 13 R13 -0.00204 0.00561 0.00006 0.02789 14 R14 0.04769 -0.13212 0.00339 0.03360 15 R15 -0.00041 0.00196 0.00145 0.03584 16 R16 -0.19354 0.57384 0.00035 0.03817 17 R17 -0.00340 0.00515 -0.00107 0.04026 18 R18 0.03920 0.02486 -0.00086 0.04096 19 R19 -0.00655 0.00086 0.00211 0.04256 20 R20 -0.07408 -0.00101 0.00007 0.04452 21 R21 0.04228 -0.12066 -0.00052 0.04638 22 R22 -0.00214 -0.01996 0.00011 0.04772 23 R23 0.04024 0.01606 -0.00156 0.05351 24 R24 0.00134 -0.03318 0.00102 0.06584 25 R25 -0.00644 0.00836 -0.00063 0.07695 26 R26 -0.07966 0.06965 0.00231 0.08322 27 A1 -0.01515 0.02485 -0.00008 0.08795 28 A2 0.00242 0.00979 0.00006 0.09290 29 A3 0.01483 -0.03614 0.00072 0.10543 30 A4 -0.04473 0.02346 -0.00020 0.11091 31 A5 -0.01451 0.00206 0.00081 0.11236 32 A6 0.07040 0.00845 -0.00031 0.11277 33 A7 0.08429 0.03079 0.00251 0.12267 34 A8 -0.01312 0.01440 -0.00072 0.12379 35 A9 0.07742 -0.06003 0.00004 0.15072 36 A10 0.05708 -0.09885 0.00039 0.15407 37 A11 0.01730 -0.04169 -0.00070 0.16603 38 A12 0.01725 -0.02622 -0.00131 0.18009 39 A13 -0.02769 0.00922 -0.00064 0.19784 40 A14 0.00355 -0.01714 -0.00057 0.27622 41 A15 0.00667 0.01264 -0.00162 0.31981 42 A16 0.00612 -0.02241 0.00210 0.32656 43 A17 0.01191 0.02065 -0.00071 0.35024 44 A18 0.00125 -0.00423 0.00038 0.38065 45 A19 -0.02892 0.00735 0.00057 0.38376 46 A20 0.00684 -0.02259 0.00017 0.39047 47 A21 0.01202 0.02834 -0.00029 0.39205 48 A22 0.00353 -0.02605 -0.00035 0.40016 49 A23 0.00744 0.01479 0.00013 0.40397 50 A24 0.00088 -0.00319 -0.00028 0.40824 51 A25 -0.04305 0.05796 -0.00019 0.41532 52 A26 -0.01027 0.00156 0.00089 0.41668 53 A27 0.09216 -0.12220 -0.00247 0.42444 54 A28 -0.01177 0.00672 -0.00004 0.44544 55 A29 0.07686 -0.04447 0.00475 0.46105 56 A30 -0.00429 -0.00133 0.00340 0.49348 57 A31 -0.01451 0.01336 -0.00036 0.51313 58 A32 0.01409 -0.03301 0.00147 0.54075 59 A33 0.00226 0.02189 0.00011 0.60057 60 A34 -0.00419 -0.00601 -0.00178 0.64093 61 A35 0.00113 0.00727 0.00349 0.69369 62 A36 0.00406 0.00008 0.02451 0.70107 63 A37 -0.02171 -0.02157 -0.00415 0.79598 64 A38 -0.00667 -0.01581 0.000001000.00000 65 A39 0.19246 -0.03347 0.000001000.00000 66 A40 -0.00587 0.01311 0.000001000.00000 67 A41 -0.02788 -0.01070 0.000001000.00000 68 A42 -0.04550 0.02831 0.000001000.00000 69 A43 0.00549 -0.01412 0.000001000.00000 70 A44 -0.03232 -0.00018 0.000001000.00000 71 A45 0.19272 -0.14058 0.000001000.00000 72 A46 -0.00954 0.01925 0.000001000.00000 73 A47 -0.05023 0.05751 0.000001000.00000 74 A48 -0.03094 0.00458 0.000001000.00000 75 A49 -0.00234 -0.00813 0.000001000.00000 76 A50 0.00980 0.00444 0.000001000.00000 77 A51 -0.00726 0.00380 0.000001000.00000 78 A52 0.02203 -0.01871 0.000001000.00000 79 A53 -0.17304 0.07026 0.000001000.00000 80 D1 0.17576 -0.09788 0.000001000.00000 81 D2 -0.00968 0.00625 0.000001000.00000 82 D3 0.05082 -0.03712 0.000001000.00000 83 D4 0.06741 -0.00621 0.000001000.00000 84 D5 0.19114 -0.11141 0.000001000.00000 85 D6 0.00570 -0.00728 0.000001000.00000 86 D7 0.06620 -0.05066 0.000001000.00000 87 D8 0.08279 -0.01974 0.000001000.00000 88 D9 -0.00076 -0.04182 0.000001000.00000 89 D10 0.01297 -0.02318 0.000001000.00000 90 D11 -0.01485 -0.03293 0.000001000.00000 91 D12 -0.00113 -0.01430 0.000001000.00000 92 D13 -0.16357 0.09990 0.000001000.00000 93 D14 -0.17153 0.06491 0.000001000.00000 94 D15 -0.16464 0.05724 0.000001000.00000 95 D16 0.01242 0.00420 0.000001000.00000 96 D17 0.00446 -0.03079 0.000001000.00000 97 D18 0.01135 -0.03847 0.000001000.00000 98 D19 -0.04396 0.07890 0.000001000.00000 99 D20 -0.05192 0.04391 0.000001000.00000 100 D21 -0.04503 0.03623 0.000001000.00000 101 D22 -0.03582 0.08977 0.000001000.00000 102 D23 -0.04378 0.05478 0.000001000.00000 103 D24 -0.03689 0.04711 0.000001000.00000 104 D25 -0.04092 -0.00277 0.000001000.00000 105 D26 -0.02120 -0.00082 0.000001000.00000 106 D27 -0.03067 -0.01984 0.000001000.00000 107 D28 -0.02289 -0.01865 0.000001000.00000 108 D29 -0.00317 -0.01670 0.000001000.00000 109 D30 -0.01264 -0.03572 0.000001000.00000 110 D31 -0.03512 -0.00628 0.000001000.00000 111 D32 -0.01540 -0.00433 0.000001000.00000 112 D33 -0.02487 -0.02335 0.000001000.00000 113 D34 0.00635 -0.00937 0.000001000.00000 114 D35 -0.02057 -0.03428 0.000001000.00000 115 D36 -0.03135 -0.00786 0.000001000.00000 116 D37 -0.00023 0.03349 0.000001000.00000 117 D38 -0.01058 -0.01152 0.000001000.00000 118 D39 0.00135 -0.01186 0.000001000.00000 119 D40 0.00990 0.06578 0.000001000.00000 120 D41 -0.00045 0.02077 0.000001000.00000 121 D42 0.01148 0.02043 0.000001000.00000 122 D43 -0.00196 0.07166 0.000001000.00000 123 D44 -0.01231 0.02665 0.000001000.00000 124 D45 -0.00039 0.02631 0.000001000.00000 125 D46 0.16427 -0.16192 0.000001000.00000 126 D47 -0.01504 0.01915 0.000001000.00000 127 D48 0.02616 -0.04653 0.000001000.00000 128 D49 0.17202 -0.11924 0.000001000.00000 129 D50 -0.00729 0.06183 0.000001000.00000 130 D51 0.03391 -0.00384 0.000001000.00000 131 D52 0.16515 -0.10903 0.000001000.00000 132 D53 -0.01416 0.07204 0.000001000.00000 133 D54 0.02704 0.00637 0.000001000.00000 134 D55 -0.17615 0.17020 0.000001000.00000 135 D56 -0.19098 0.15646 0.000001000.00000 136 D57 0.01125 -0.01851 0.000001000.00000 137 D58 -0.00358 -0.03225 0.000001000.00000 138 D59 -0.02812 0.00876 0.000001000.00000 139 D60 -0.04296 -0.00498 0.000001000.00000 140 D61 -0.01329 0.05323 0.000001000.00000 141 D62 0.00933 0.03754 0.000001000.00000 142 D63 -0.00614 0.06880 0.000001000.00000 143 D64 0.00617 0.01697 0.000001000.00000 144 D65 0.02879 0.00128 0.000001000.00000 145 D66 0.01332 0.03254 0.000001000.00000 146 D67 0.00018 0.02116 0.000001000.00000 147 D68 0.02280 0.00547 0.000001000.00000 148 D69 0.00732 0.03673 0.000001000.00000 149 D70 0.02082 -0.00904 0.000001000.00000 150 D71 0.00106 -0.03114 0.000001000.00000 151 D72 -0.19017 0.04678 0.000001000.00000 152 D73 0.05978 0.04290 0.000001000.00000 153 D74 0.04003 0.02081 0.000001000.00000 154 D75 -0.15121 0.09872 0.000001000.00000 155 D76 -0.00342 0.03892 0.000001000.00000 156 D77 -0.03463 -0.00292 0.000001000.00000 157 D78 0.00948 -0.01700 0.000001000.00000 158 D79 -0.02899 -0.01497 0.000001000.00000 159 D80 -0.22486 0.15375 0.000001000.00000 160 D81 0.04038 0.00884 0.000001000.00000 161 D82 0.00191 0.01087 0.000001000.00000 162 D83 -0.19397 0.17959 0.000001000.00000 163 D84 0.23711 -0.06185 0.000001000.00000 164 D85 0.19864 -0.05982 0.000001000.00000 165 D86 0.00277 0.10890 0.000001000.00000 166 D87 0.09113 -0.04515 0.000001000.00000 167 D88 -0.12830 0.04220 0.000001000.00000 168 D89 -0.01626 0.00478 0.000001000.00000 169 D90 -0.03695 -0.00555 0.000001000.00000 170 D91 -0.00417 0.01273 0.000001000.00000 171 D92 -0.02485 0.00240 0.000001000.00000 172 D93 0.18649 -0.16303 0.000001000.00000 173 D94 0.16581 -0.17336 0.000001000.00000 174 D95 0.00451 -0.03179 0.000001000.00000 175 D96 0.02080 -0.02370 0.000001000.00000 RFO step: Lambda0=4.311742549D-04 Lambda=-9.09587996D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.03367567 RMS(Int)= 0.00117809 Iteration 2 RMS(Cart)= 0.00107112 RMS(Int)= 0.00034240 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00034240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63176 0.00074 0.00000 0.00581 0.00584 2.63760 R2 2.63979 0.00155 0.00000 0.00102 0.00082 2.64062 R3 2.07775 0.00013 0.00000 -0.00057 -0.00057 2.07718 R4 2.81662 0.00142 0.00000 -0.00231 -0.00242 2.81420 R5 2.08411 0.00044 0.00000 -0.00070 -0.00070 2.08341 R6 4.01624 0.00431 0.00000 0.05750 0.05762 4.07387 R7 4.22739 0.00764 0.00000 0.21589 0.21552 4.44290 R8 2.87246 0.00057 0.00000 0.00271 0.00280 2.87526 R9 2.12548 0.00014 0.00000 0.00087 0.00087 2.12636 R10 2.12715 -0.00009 0.00000 -0.00301 -0.00301 2.12414 R11 2.81383 0.00002 0.00000 0.00295 0.00311 2.81694 R12 2.12581 0.00013 0.00000 0.00035 0.00035 2.12616 R13 2.12679 -0.00005 0.00000 -0.00239 -0.00239 2.12440 R14 2.62676 0.00007 0.00000 0.01310 0.01288 2.63964 R15 2.08336 -0.00019 0.00000 0.00000 0.00000 2.08336 R16 4.17187 0.00203 0.00000 -0.06282 -0.06272 4.10916 R17 2.07810 0.00011 0.00000 -0.00095 -0.00095 2.07714 R18 2.81478 -0.00160 0.00000 -0.00155 -0.00138 2.81340 R19 2.65938 -0.00232 0.00000 0.00285 0.00260 2.66198 R20 2.32385 -0.02019 0.00000 -0.04279 -0.04279 2.28106 R21 2.66286 -0.00120 0.00000 0.00352 0.00400 2.66686 R22 2.05803 0.00107 0.00000 0.00475 0.00522 2.06326 R23 2.81127 -0.00047 0.00000 -0.00131 -0.00127 2.81000 R24 2.06470 -0.00023 0.00000 0.00314 0.00314 2.06785 R25 2.66599 0.00267 0.00000 -0.00245 -0.00278 2.66321 R26 2.29094 0.01747 0.00000 0.03451 0.03451 2.32545 A1 2.06247 -0.00034 0.00000 -0.00263 -0.00256 2.05991 A2 2.10660 0.00028 0.00000 0.00194 0.00193 2.10854 A3 2.10148 0.00000 0.00000 0.00109 0.00103 2.10251 A4 2.09641 -0.00024 0.00000 -0.00226 -0.00234 2.09407 A5 2.09666 0.00024 0.00000 0.00326 0.00253 2.09919 A6 1.63571 0.00004 0.00000 -0.01825 -0.01812 1.61758 A7 1.43104 0.00058 0.00000 -0.00334 -0.00300 1.42804 A8 2.00510 0.00008 0.00000 0.01325 0.01346 2.01857 A9 1.71791 0.00008 0.00000 0.01977 0.01992 1.73783 A10 2.21544 -0.00051 0.00000 -0.00039 -0.00088 2.21456 A11 1.74775 -0.00031 0.00000 -0.03432 -0.03462 1.71313 A12 1.45732 -0.00018 0.00000 -0.02783 -0.02773 1.42959 A13 1.98533 -0.00017 0.00000 -0.00358 -0.00389 1.98143 A14 1.88375 -0.00005 0.00000 -0.00654 -0.00657 1.87718 A15 1.91052 0.00031 0.00000 0.00741 0.00745 1.91797 A16 1.92107 -0.00004 0.00000 -0.01162 -0.01165 1.90942 A17 1.90611 -0.00001 0.00000 0.01026 0.01036 1.91647 A18 1.85231 -0.00004 0.00000 0.00451 0.00453 1.85685 A19 1.98240 0.00023 0.00000 -0.00076 -0.00076 1.98164 A20 1.91968 -0.00017 0.00000 -0.00972 -0.00979 1.90989 A21 1.90812 0.00004 0.00000 0.00719 0.00717 1.91529 A22 1.88332 -0.00026 0.00000 -0.00692 -0.00700 1.87632 A23 1.91185 0.00009 0.00000 0.00635 0.00632 1.91817 A24 1.85401 0.00006 0.00000 0.00404 0.00409 1.85810 A25 2.10282 0.00007 0.00000 -0.01269 -0.01312 2.08970 A26 2.01712 0.00002 0.00000 0.00306 0.00354 2.02066 A27 1.68977 0.00037 0.00000 0.04437 0.04477 1.73455 A28 2.09526 0.00002 0.00000 0.00564 0.00552 2.10077 A29 1.61519 0.00006 0.00000 0.00660 0.00668 1.62187 A30 1.75517 -0.00071 0.00000 -0.04140 -0.04154 1.71362 A31 2.06690 0.00007 0.00000 -0.00523 -0.00545 2.06146 A32 2.10001 -0.00018 0.00000 0.00179 0.00187 2.10188 A33 2.10607 0.00007 0.00000 0.00137 0.00139 2.10746 A34 1.90259 0.00051 0.00000 0.00014 0.00041 1.90300 A35 2.34313 0.00128 0.00000 0.01863 0.01837 2.36150 A36 2.03703 -0.00178 0.00000 -0.01810 -0.01837 2.01866 A37 1.81513 -0.00148 0.00000 -0.05294 -0.05339 1.76174 A38 1.89238 -0.00047 0.00000 -0.00525 -0.00557 1.88681 A39 1.41930 0.00181 0.00000 0.08478 0.08519 1.50448 A40 1.86844 0.00039 0.00000 -0.00173 -0.00213 1.86632 A41 2.12549 -0.00057 0.00000 -0.00417 -0.00318 2.12231 A42 2.20617 0.00011 0.00000 -0.00962 -0.01100 2.19518 A43 1.86175 0.00062 0.00000 0.00318 0.00293 1.86468 A44 1.82928 -0.00209 0.00000 -0.06195 -0.06236 1.76692 A45 1.48430 0.00118 0.00000 0.06918 0.06936 1.55366 A46 1.86601 0.00041 0.00000 0.00139 0.00132 1.86733 A47 2.19930 0.00011 0.00000 -0.00632 -0.00746 2.19184 A48 2.11004 -0.00052 0.00000 -0.00476 -0.00377 2.10628 A49 1.90378 -0.00137 0.00000 -0.00036 -0.00021 1.90357 A50 2.36105 -0.00057 0.00000 -0.01661 -0.01670 2.34435 A51 2.01829 0.00194 0.00000 0.01706 0.01697 2.03526 A52 1.88373 0.00005 0.00000 0.00092 0.00075 1.88448 A53 1.22021 -0.00125 0.00000 -0.06511 -0.06489 1.15531 D1 0.57757 0.00036 0.00000 0.01407 0.01404 0.59161 D2 -3.01717 0.00058 0.00000 0.05328 0.05327 -2.96389 D3 -1.20227 0.00029 0.00000 0.00242 0.00213 -1.20014 D4 -1.66188 0.00067 0.00000 0.01727 0.01761 -1.64427 D5 -2.73342 0.00004 0.00000 0.01680 0.01683 -2.71659 D6 -0.04497 0.00026 0.00000 0.05601 0.05606 0.01109 D7 1.76993 -0.00003 0.00000 0.00515 0.00492 1.77485 D8 1.31031 0.00034 0.00000 0.01999 0.02040 1.33071 D9 -0.01034 -0.00010 0.00000 0.01502 0.01523 0.00488 D10 2.97929 -0.00037 0.00000 -0.00020 -0.00003 2.97926 D11 -2.98306 0.00019 0.00000 0.01221 0.01236 -2.97070 D12 0.00658 -0.00008 0.00000 -0.00301 -0.00290 0.00368 D13 -0.55238 -0.00043 0.00000 -0.01474 -0.01479 -0.56717 D14 1.58461 -0.00062 0.00000 -0.03673 -0.03678 1.54783 D15 -2.68985 -0.00053 0.00000 -0.03107 -0.03112 -2.72097 D16 3.01978 -0.00069 0.00000 -0.04978 -0.04979 2.96999 D17 -1.12641 -0.00088 0.00000 -0.07176 -0.07179 -1.19820 D18 0.88231 -0.00079 0.00000 -0.06610 -0.06612 0.81619 D19 1.18089 -0.00040 0.00000 -0.02477 -0.02464 1.15625 D20 -2.96530 -0.00059 0.00000 -0.04675 -0.04664 -3.01194 D21 -0.95659 -0.00050 0.00000 -0.04110 -0.04097 -0.99756 D22 1.25522 -0.00019 0.00000 -0.02203 -0.02202 1.23320 D23 -2.89097 -0.00038 0.00000 -0.04401 -0.04401 -2.93499 D24 -0.88225 -0.00029 0.00000 -0.03836 -0.03835 -0.92060 D25 3.02598 -0.00056 0.00000 -0.02613 -0.02543 3.00055 D26 1.04187 -0.00010 0.00000 0.00307 0.00317 1.04504 D27 -1.15003 -0.00074 0.00000 -0.01198 -0.01260 -1.16263 D28 0.91075 -0.00033 0.00000 -0.02321 -0.02227 0.88849 D29 -1.07335 0.00012 0.00000 0.00599 0.00633 -1.06702 D30 3.01793 -0.00052 0.00000 -0.00906 -0.00944 3.00849 D31 -1.13648 -0.00036 0.00000 -0.03370 -0.03253 -1.16901 D32 -3.12059 0.00009 0.00000 -0.00450 -0.00392 -3.12451 D33 0.97070 -0.00055 0.00000 -0.01955 -0.01970 0.95100 D34 1.97397 -0.00058 0.00000 -0.01645 -0.01677 1.95720 D35 -0.15324 -0.00058 0.00000 -0.01076 -0.01110 -0.16435 D36 -2.18428 -0.00042 0.00000 -0.00578 -0.00654 -2.19082 D37 0.00795 0.00009 0.00000 -0.01143 -0.01139 -0.00344 D38 2.12067 -0.00021 0.00000 -0.02796 -0.02791 2.09275 D39 -2.13312 -0.00021 0.00000 -0.02447 -0.02446 -2.15758 D40 -2.10835 0.00029 0.00000 0.00808 0.00809 -2.10026 D41 0.00436 -0.00001 0.00000 -0.00844 -0.00843 -0.00407 D42 2.03376 -0.00001 0.00000 -0.00495 -0.00498 2.02878 D43 2.14785 0.00037 0.00000 0.00331 0.00333 2.15118 D44 -2.02262 0.00006 0.00000 -0.01321 -0.01319 -2.03581 D45 0.00678 0.00006 0.00000 -0.00972 -0.00974 -0.00296 D46 0.53571 0.00034 0.00000 0.03779 0.03768 0.57339 D47 -2.99340 0.00064 0.00000 0.02837 0.02826 -2.96514 D48 -1.15763 0.00004 0.00000 0.00551 0.00565 -1.15198 D49 -1.59727 0.00060 0.00000 0.05565 0.05554 -1.54173 D50 1.15680 0.00090 0.00000 0.04623 0.04613 1.20292 D51 2.99258 0.00029 0.00000 0.02336 0.02351 3.01609 D52 2.67473 0.00062 0.00000 0.05130 0.05123 2.72595 D53 -0.85439 0.00092 0.00000 0.04188 0.04181 -0.81258 D54 0.98139 0.00032 0.00000 0.01902 0.01920 1.00059 D55 -0.55950 -0.00034 0.00000 -0.03999 -0.03993 -0.59943 D56 2.73459 -0.00005 0.00000 -0.02476 -0.02466 2.70993 D57 2.98686 -0.00066 0.00000 -0.02933 -0.02937 2.95748 D58 -0.00223 -0.00036 0.00000 -0.01410 -0.01411 -0.01634 D59 1.17606 0.00014 0.00000 0.01406 0.01423 1.19029 D60 -1.81303 0.00043 0.00000 0.02929 0.02949 -1.78354 D61 1.09619 -0.00018 0.00000 -0.01627 -0.01605 1.08013 D62 -0.87885 0.00001 0.00000 0.00803 0.00768 -0.87117 D63 -2.98506 0.00037 0.00000 -0.00128 -0.00013 -2.98519 D64 -1.01761 -0.00030 0.00000 -0.01000 -0.01028 -1.02789 D65 -2.99265 -0.00011 0.00000 0.01431 0.01345 -2.97920 D66 1.18432 0.00024 0.00000 0.00500 0.00564 1.18997 D67 -3.13311 -0.00022 0.00000 -0.01060 -0.01094 3.13913 D68 1.17504 -0.00003 0.00000 0.01370 0.01279 1.18783 D69 -0.93118 0.00032 0.00000 0.00439 0.00498 -0.92619 D70 -2.00044 0.00091 0.00000 0.04205 0.04163 -1.95881 D71 0.00072 -0.00012 0.00000 0.01149 0.01159 0.01231 D72 2.74046 -0.00022 0.00000 -0.02620 -0.02657 2.71389 D73 1.10715 0.00151 0.00000 0.06750 0.06734 1.17449 D74 3.10832 0.00048 0.00000 0.03695 0.03730 -3.13756 D75 -0.43513 0.00039 0.00000 -0.00075 -0.00085 -0.43599 D76 0.01175 0.00016 0.00000 -0.01937 -0.01960 -0.00786 D77 -3.10259 -0.00039 0.00000 -0.04051 -0.04040 3.14020 D78 -0.01332 0.00021 0.00000 0.00479 0.00490 -0.00842 D79 1.93644 -0.00170 0.00000 -0.06351 -0.06375 1.87269 D80 -1.69048 -0.00183 0.00000 -0.08469 -0.08451 -1.77499 D81 -1.96195 0.00194 0.00000 0.06897 0.06936 -1.89259 D82 -0.01219 0.00003 0.00000 0.00067 0.00072 -0.01147 D83 2.64407 -0.00009 0.00000 -0.02050 -0.02004 2.62403 D84 1.60550 0.00224 0.00000 0.10716 0.10710 1.71260 D85 -2.72792 0.00033 0.00000 0.03886 0.03845 -2.68947 D86 -0.07166 0.00020 0.00000 0.01768 0.01769 -0.05397 D87 1.76531 -0.00064 0.00000 -0.01117 -0.01102 1.75428 D88 -1.85947 -0.00073 0.00000 -0.05426 -0.05404 -1.91351 D89 1.99189 -0.00001 0.00000 -0.03586 -0.03552 1.95637 D90 -1.13631 -0.00038 0.00000 -0.04454 -0.04419 -1.18051 D91 0.01986 0.00004 0.00000 -0.01260 -0.01279 0.00708 D92 -3.10833 -0.00033 0.00000 -0.02128 -0.02146 -3.12979 D93 -2.66639 -0.00004 0.00000 0.00791 0.00809 -2.65831 D94 0.48859 -0.00040 0.00000 -0.00076 -0.00059 0.48800 D95 -0.01939 -0.00012 0.00000 0.01982 0.02006 0.00067 D96 3.11175 0.00015 0.00000 0.02633 0.02674 3.13849 Item Value Threshold Converged? Maximum Force 0.020193 0.000450 NO RMS Force 0.002240 0.000300 NO Maximum Displacement 0.165976 0.001800 NO RMS Displacement 0.034163 0.001200 NO Predicted change in Energy=-4.624045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607893 1.163122 0.403236 2 6 0 -0.262921 1.140958 0.030809 3 6 0 0.598011 2.330227 0.280174 4 6 0 -0.149450 3.652012 0.184204 5 6 0 -1.594903 3.496027 -0.145050 6 6 0 -2.293509 2.377548 0.315502 7 1 0 -0.083048 4.191870 1.169106 8 1 0 0.346966 4.314544 -0.576329 9 1 0 1.035573 2.222258 1.311193 10 1 0 1.465833 2.330692 -0.434223 11 1 0 0.268506 0.180914 -0.075939 12 1 0 -2.151746 0.229389 0.604745 13 1 0 -3.383804 2.412320 0.450552 14 1 0 -2.132893 4.425545 -0.394033 15 6 0 0.632274 1.677906 -2.613526 16 6 0 -0.728806 1.465484 -2.048876 17 6 0 -1.415349 2.693626 -2.158068 18 6 0 -0.472963 3.664931 -2.774190 19 8 0 0.751208 3.016959 -3.034374 20 8 0 1.611027 0.990227 -2.775361 21 8 0 -0.542977 4.854644 -3.080767 22 1 0 -1.190233 0.476243 -2.024875 23 1 0 -2.496472 2.810026 -2.280639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395759 0.000000 3 C 2.498658 1.489210 0.000000 4 C 2.893027 2.518293 1.521521 0.000000 5 C 2.396504 2.711356 2.519678 1.490662 0.000000 6 C 1.397354 2.394472 2.892124 2.497697 1.396838 7 H 3.476352 3.261309 2.172500 1.125117 2.120592 8 H 3.835686 3.288195 2.175807 1.124183 2.151006 9 H 2.988992 2.120065 1.125219 2.172230 3.265354 10 H 3.392986 2.149491 1.124046 2.176575 3.287816 11 H 2.171454 1.102494 2.203392 3.505836 3.803556 12 H 1.099199 2.174401 3.475634 3.987530 3.397527 13 H 2.171773 3.395948 3.986305 3.474022 2.174702 14 H 3.399215 3.803392 3.507527 2.206072 1.102465 15 C 3.792652 2.842921 2.966513 3.512190 3.789361 16 C 2.622417 2.155797 2.816505 3.178554 2.915095 17 C 2.989949 2.920626 3.182877 2.829707 2.174472 18 C 4.200375 3.779230 3.501080 2.976058 2.863504 19 O 4.562810 3.734058 3.388407 3.402018 3.752590 20 O 4.527120 3.377720 3.486846 4.352402 4.845158 21 O 5.186488 4.853020 4.355509 3.501603 3.401591 22 H 2.557727 2.351084 3.456635 4.006091 3.580027 23 H 3.271857 3.621786 4.045219 3.506124 2.417471 6 7 8 9 10 6 C 0.000000 7 H 2.984383 0.000000 8 H 3.394028 1.801806 0.000000 9 H 3.478262 2.269554 2.900790 0.000000 10 H 3.833659 2.904081 2.282045 1.800933 0.000000 11 H 3.397403 4.214439 4.164546 2.584494 2.486665 12 H 2.172175 4.505471 4.932240 3.824866 4.310662 13 H 1.099177 3.818129 4.311796 4.506410 4.930363 14 H 2.173368 2.588411 2.489026 4.219176 4.164235 15 C 4.198680 4.597826 3.344164 3.982761 2.422872 16 C 2.978329 4.266801 3.382724 3.869859 2.858694 17 C 2.643790 3.884565 2.869674 4.273755 3.377066 18 C 3.810242 3.997409 2.434106 4.587738 3.318820 19 O 4.571742 4.443607 2.808759 4.426778 2.782523 20 O 5.169478 5.355299 4.181468 4.306851 2.701638 21 O 4.553572 4.325763 2.712179 5.358227 4.172511 22 H 3.210848 5.023271 4.381075 4.374029 3.608856 23 H 2.639732 4.431123 3.640520 5.071693 4.397598 11 12 13 14 15 11 H 0.000000 12 H 2.514617 0.000000 13 H 4.312278 2.511361 0.000000 14 H 4.887206 4.313425 2.516183 0.000000 15 C 2.968613 4.495135 5.104589 4.485734 0.000000 16 C 2.556801 3.254903 3.767314 3.670412 1.488789 17 C 3.672105 3.774637 3.280069 2.574146 2.330642 18 C 4.468636 5.102790 4.521172 2.999841 2.279392 19 O 4.126559 5.425945 5.441381 4.156146 1.408659 20 O 3.121575 5.114925 6.113690 5.611512 1.207084 21 O 5.615269 6.128958 5.148346 3.151269 3.419239 22 H 2.452242 2.810756 3.832479 4.375527 2.260981 23 H 4.406590 3.886382 2.899127 2.510254 3.343884 16 17 18 19 20 16 C 0.000000 17 C 1.411240 0.000000 18 C 2.330044 1.486987 0.000000 19 O 2.359814 2.359327 1.409311 0.000000 20 O 2.495690 3.527261 3.390731 2.216759 0.000000 21 O 3.547638 2.506472 1.230573 2.248145 4.434719 22 H 1.091828 2.232757 3.353159 3.353135 2.945245 23 H 2.232968 1.094257 2.251454 3.340413 4.519730 21 22 23 21 O 0.000000 22 H 4.550191 0.000000 23 H 2.938845 2.686673 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 -2.309066 -0.699605 -0.674047 2 6 0 -1.379196 -1.350713 0.138076 3 6 0 -0.980897 -0.751103 1.441753 4 6 0 -0.985806 0.770403 1.437272 5 6 0 -1.383797 1.360619 0.127569 6 6 0 -2.313447 0.697739 -0.677102 7 1 0 -1.711317 1.144591 2.211549 8 1 0 0.027124 1.154221 1.738013 9 1 0 -1.701017 -1.124918 2.221373 10 1 0 0.034821 -1.127808 1.741566 11 1 0 -1.227140 -2.438852 0.046833 12 1 0 -2.907950 -1.260392 -1.405548 13 1 0 -2.918726 1.250943 -1.409081 14 1 0 -1.234766 2.448307 0.026808 15 6 0 1.431517 -1.149271 -0.238104 16 6 0 0.282490 -0.706947 -1.075111 17 6 0 0.298978 0.704173 -1.083082 18 6 0 1.446763 1.130069 -0.239084 19 8 0 2.105589 -0.014250 0.253498 20 8 0 1.885911 -2.214835 0.101233 21 8 0 1.907371 2.219831 0.099397 22 1 0 -0.134931 -1.344815 -1.856758 23 1 0 -0.062296 1.340580 -1.896634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235352 0.8727062 0.6698860 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 470.0970968540 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.002015 -0.000319 0.006757 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.493541929615E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 0.000279714 0.002482969 0.000867815 2 6 -0.000020290 0.000130813 0.001790271 3 6 -0.000096618 0.000191328 -0.000296220 4 6 -0.000806460 -0.000136873 -0.001442844 5 6 -0.000222415 -0.001749155 0.001024166 6 6 0.001982870 0.000529377 -0.001057031 7 1 -0.000006042 -0.000034070 0.000349929 8 1 0.000041489 0.000465737 0.000150612 9 1 -0.000046481 0.000108984 0.000383645 10 1 0.000508730 0.000003997 0.000213124 11 1 -0.000012469 -0.000079775 -0.000206838 12 1 0.000025787 -0.000043467 0.000135349 13 1 -0.000075953 0.000043645 -0.000044361 14 1 0.000114234 -0.000388964 -0.000439452 15 6 -0.022128393 0.013330202 0.005237999 16 6 -0.001428303 0.000543014 0.000665023 17 6 -0.001576723 -0.000953647 0.001418961 18 6 -0.000903959 0.018531015 -0.004320752 19 8 -0.003189429 0.007026143 -0.000532764 20 8 0.023625266 -0.018687271 -0.003812657 21 8 0.002625013 -0.020837733 0.004581371 22 1 0.000137956 -0.000987979 -0.004561411 23 1 0.001172478 0.000511710 -0.000103935 ------------------------------------------------------------------- Cartesian Forces: Max 0.023625266 RMS 0.006087517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030313700 RMS 0.002885986 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06232 0.00355 0.00454 0.00748 0.00931 Eigenvalues --- 0.01170 0.01357 0.01637 0.01935 0.02043 Eigenvalues --- 0.02268 0.02482 0.02782 0.03357 0.03579 Eigenvalues --- 0.03811 0.04027 0.04090 0.04235 0.04442 Eigenvalues --- 0.04626 0.04762 0.05335 0.06569 0.07683 Eigenvalues --- 0.08286 0.08791 0.09288 0.10523 0.11079 Eigenvalues --- 0.11229 0.11257 0.12320 0.12417 0.15025 Eigenvalues --- 0.15350 0.16503 0.17981 0.19743 0.27531 Eigenvalues --- 0.31911 0.32575 0.35008 0.38039 0.38380 Eigenvalues --- 0.39046 0.39205 0.39996 0.40389 0.40818 Eigenvalues --- 0.41528 0.41647 0.42445 0.44522 0.46328 Eigenvalues --- 0.49354 0.51281 0.54044 0.60045 0.64063 Eigenvalues --- 0.69370 0.74402 0.799191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D83 D55 D80 1 0.58126 0.31069 0.17669 0.17607 0.17099 D46 D94 D93 D56 A45 1 -0.16701 -0.16665 -0.15915 0.15846 -0.15802 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05173 -0.10913 -0.00226 -0.06232 2 R2 -0.03609 0.06648 0.00339 0.00355 3 R3 -0.00543 0.00532 0.00383 0.00454 4 R4 0.05045 -0.01038 -0.00056 0.00748 5 R5 -0.00234 -0.00179 0.00114 0.00931 6 R6 -0.15948 0.31069 -0.00088 0.01170 7 R7 0.21003 0.15427 -0.00133 0.01357 8 R8 0.04681 0.01245 -0.00049 0.01637 9 R9 -0.00627 0.00977 0.00013 0.01935 10 R10 -0.00522 0.00504 0.00028 0.02043 11 R11 0.05021 -0.02751 -0.00060 0.02268 12 R12 -0.00626 0.01106 -0.00032 0.02482 13 R13 -0.00525 0.00618 0.00024 0.02782 14 R14 0.05263 -0.13020 0.00130 0.03357 15 R15 -0.00234 0.00188 0.00064 0.03579 16 R16 -0.22365 0.58126 0.00004 0.03811 17 R17 -0.00542 0.00516 -0.00031 0.04027 18 R18 0.03752 0.02591 -0.00051 0.04090 19 R19 -0.00758 -0.00087 0.00100 0.04235 20 R20 -0.06530 -0.01877 0.00003 0.04442 21 R21 0.04737 -0.11808 -0.00044 0.04626 22 R22 -0.00097 -0.02321 0.00030 0.04762 23 R23 0.03841 0.01432 -0.00063 0.05335 24 R24 -0.00015 -0.03225 0.00041 0.06569 25 R25 -0.00732 0.00954 -0.00028 0.07683 26 R26 -0.07715 0.08153 0.00089 0.08286 27 A1 -0.01625 0.02446 -0.00002 0.08791 28 A2 0.00275 0.00935 -0.00012 0.09288 29 A3 0.01661 -0.03552 -0.00002 0.10523 30 A4 -0.04748 0.02472 -0.00013 0.11079 31 A5 -0.01179 -0.00079 0.00014 0.11229 32 A6 0.07450 0.01335 -0.00049 0.11257 33 A7 0.08697 0.02772 -0.00139 0.12320 34 A8 -0.01116 0.00726 0.00285 0.12417 35 A9 0.07579 -0.06471 -0.00019 0.15025 36 A10 0.05660 -0.09267 -0.00059 0.15350 37 A11 0.02502 -0.02793 -0.00111 0.16503 38 A12 0.02499 -0.01660 -0.00015 0.17981 39 A13 -0.02858 0.01234 0.00009 0.19743 40 A14 0.00419 -0.01556 -0.00020 0.27531 41 A15 0.00618 0.00902 0.00300 0.31911 42 A16 0.00691 -0.01858 0.00194 0.32575 43 A17 0.01150 0.01528 0.00049 0.35008 44 A18 0.00150 -0.00451 0.00058 0.38039 45 A19 -0.02849 0.00747 -0.00166 0.38380 46 A20 0.00702 -0.01897 -0.00018 0.39046 47 A21 0.01143 0.02480 -0.00005 0.39205 48 A22 0.00414 -0.02311 0.00021 0.39996 49 A23 0.00619 0.01145 -0.00007 0.40389 50 A24 0.00136 -0.00365 0.00004 0.40818 51 A25 -0.04818 0.06383 0.00023 0.41528 52 A26 -0.00996 0.00012 0.00127 0.41647 53 A27 0.08778 -0.13408 0.00089 0.42445 54 A28 -0.01211 0.00374 -0.00115 0.44522 55 A29 0.07936 -0.04607 -0.00682 0.46328 56 A30 0.00693 0.01168 -0.00156 0.49354 57 A31 -0.01525 0.01619 0.00166 0.51281 58 A32 0.01605 -0.03359 -0.00027 0.54044 59 A33 0.00240 0.02051 -0.00217 0.60045 60 A34 -0.00446 -0.00624 0.00222 0.64063 61 A35 -0.00519 0.00990 -0.00077 0.69370 62 A36 0.00986 -0.00339 -0.03373 0.74402 63 A37 -0.00884 -0.00513 0.01357 0.79919 64 A38 -0.00486 -0.01314 0.000001000.00000 65 A39 0.18633 -0.05917 0.000001000.00000 66 A40 -0.00658 0.01293 0.000001000.00000 67 A41 -0.02943 -0.00742 0.000001000.00000 68 A42 -0.05394 0.03234 0.000001000.00000 69 A43 0.00677 -0.01303 0.000001000.00000 70 A44 -0.01736 0.01758 0.000001000.00000 71 A45 0.18415 -0.15802 0.000001000.00000 72 A46 -0.00986 0.01910 0.000001000.00000 73 A47 -0.05746 0.06197 0.000001000.00000 74 A48 -0.03043 0.00406 0.000001000.00000 75 A49 -0.00290 -0.00793 0.000001000.00000 76 A50 0.00591 0.00239 0.000001000.00000 77 A51 -0.00295 0.00557 0.000001000.00000 78 A52 0.02383 -0.01751 0.000001000.00000 79 A53 -0.16784 0.08526 0.000001000.00000 80 D1 0.17668 -0.09845 0.000001000.00000 81 D2 -0.02060 -0.01057 0.000001000.00000 82 D3 0.05174 -0.03529 0.000001000.00000 83 D4 0.06842 -0.01245 0.000001000.00000 84 D5 0.19921 -0.11345 0.000001000.00000 85 D6 0.00194 -0.02557 0.000001000.00000 86 D7 0.07428 -0.05029 0.000001000.00000 87 D8 0.09095 -0.02744 0.000001000.00000 88 D9 -0.00101 -0.04653 0.000001000.00000 89 D10 0.02056 -0.02359 0.000001000.00000 90 D11 -0.02210 -0.03602 0.000001000.00000 91 D12 -0.00053 -0.01308 0.000001000.00000 92 D13 -0.16457 0.10114 0.000001000.00000 93 D14 -0.17102 0.07462 0.000001000.00000 94 D15 -0.16371 0.06542 0.000001000.00000 95 D16 0.02358 0.01925 0.000001000.00000 96 D17 0.01714 -0.00727 0.000001000.00000 97 D18 0.02445 -0.01647 0.000001000.00000 98 D19 -0.04252 0.08389 0.000001000.00000 99 D20 -0.04897 0.05738 0.000001000.00000 100 D21 -0.04166 0.04817 0.000001000.00000 101 D22 -0.03650 0.09303 0.000001000.00000 102 D23 -0.04295 0.06652 0.000001000.00000 103 D24 -0.03564 0.05731 0.000001000.00000 104 D25 -0.03395 0.00517 0.000001000.00000 105 D26 -0.02120 -0.00244 0.000001000.00000 106 D27 -0.02965 -0.01360 0.000001000.00000 107 D28 -0.01381 -0.01310 0.000001000.00000 108 D29 -0.00105 -0.02071 0.000001000.00000 109 D30 -0.00951 -0.03187 0.000001000.00000 110 D31 -0.02786 0.00303 0.000001000.00000 111 D32 -0.01511 -0.00458 0.000001000.00000 112 D33 -0.02357 -0.01574 0.000001000.00000 113 D34 0.00779 -0.00312 0.000001000.00000 114 D35 -0.01670 -0.02975 0.000001000.00000 115 D36 -0.03355 -0.00682 0.000001000.00000 116 D37 0.00035 0.03592 0.000001000.00000 117 D38 -0.00822 -0.00205 0.000001000.00000 118 D39 0.00403 -0.00320 0.000001000.00000 119 D40 0.00897 0.06076 0.000001000.00000 120 D41 0.00041 0.02279 0.000001000.00000 121 D42 0.01266 0.02164 0.000001000.00000 122 D43 -0.00340 0.06818 0.000001000.00000 123 D44 -0.01196 0.03021 0.000001000.00000 124 D45 0.00028 0.02907 0.000001000.00000 125 D46 0.16241 -0.16701 0.000001000.00000 126 D47 -0.02417 0.01067 0.000001000.00000 127 D48 0.02815 -0.04806 0.000001000.00000 128 D49 0.16868 -0.13163 0.000001000.00000 129 D50 -0.01790 0.04605 0.000001000.00000 130 D51 0.03441 -0.01268 0.000001000.00000 131 D52 0.16155 -0.12053 0.000001000.00000 132 D53 -0.02503 0.05715 0.000001000.00000 133 D54 0.02728 -0.00159 0.000001000.00000 134 D55 -0.17424 0.17607 0.000001000.00000 135 D56 -0.19723 0.15846 0.000001000.00000 136 D57 0.02103 -0.00991 0.000001000.00000 137 D58 -0.00196 -0.02752 0.000001000.00000 138 D59 -0.03325 0.00377 0.000001000.00000 139 D60 -0.05625 -0.01384 0.000001000.00000 140 D61 -0.01166 0.05571 0.000001000.00000 141 D62 0.00393 0.03200 0.000001000.00000 142 D63 -0.00400 0.06113 0.000001000.00000 143 D64 0.00622 0.02167 0.000001000.00000 144 D65 0.02181 -0.00204 0.000001000.00000 145 D66 0.01388 0.02708 0.000001000.00000 146 D67 0.00176 0.02532 0.000001000.00000 147 D68 0.01735 0.00160 0.000001000.00000 148 D69 0.00942 0.03073 0.000001000.00000 149 D70 0.01080 -0.02202 0.000001000.00000 150 D71 -0.00042 -0.03420 0.000001000.00000 151 D72 -0.19978 0.05344 0.000001000.00000 152 D73 0.04434 0.02189 0.000001000.00000 153 D74 0.03312 0.00972 0.000001000.00000 154 D75 -0.16624 0.09736 0.000001000.00000 155 D76 -0.00208 0.04563 0.000001000.00000 156 D77 -0.02819 0.01128 0.000001000.00000 157 D78 0.00836 -0.01832 0.000001000.00000 158 D79 -0.01245 0.00396 0.000001000.00000 159 D80 -0.21224 0.17099 0.000001000.00000 160 D81 0.02338 -0.01262 0.000001000.00000 161 D82 0.00257 0.00966 0.000001000.00000 162 D83 -0.19722 0.17669 0.000001000.00000 163 D84 0.22470 -0.09175 0.000001000.00000 164 D85 0.20389 -0.06947 0.000001000.00000 165 D86 0.00410 0.09756 0.000001000.00000 166 D87 0.10253 -0.04266 0.000001000.00000 167 D88 -0.12201 0.05421 0.000001000.00000 168 D89 -0.00679 0.01718 0.000001000.00000 169 D90 -0.02416 0.00969 0.000001000.00000 170 D91 -0.00384 0.01792 0.000001000.00000 171 D92 -0.02120 0.01043 0.000001000.00000 172 D93 0.19399 -0.15915 0.000001000.00000 173 D94 0.17663 -0.16665 0.000001000.00000 174 D95 0.00361 -0.03926 0.000001000.00000 175 D96 0.01753 -0.03326 0.000001000.00000 RFO step: Lambda0=8.185396947D-05 Lambda=-5.22483248D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.02831403 RMS(Int)= 0.00162575 Iteration 2 RMS(Cart)= 0.00167141 RMS(Int)= 0.00027773 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00027772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63760 -0.00064 0.00000 -0.01276 -0.01291 2.62469 R2 2.64062 -0.00122 0.00000 0.00419 0.00387 2.64449 R3 2.07718 0.00005 0.00000 0.00066 0.00066 2.07785 R4 2.81420 0.00036 0.00000 -0.00336 -0.00337 2.81083 R5 2.08341 0.00008 0.00000 -0.00091 -0.00091 2.08251 R6 4.07387 0.00032 0.00000 0.09057 0.09089 4.16475 R7 4.44290 0.00237 0.00000 0.22508 0.22461 4.66752 R8 2.87526 -0.00012 0.00000 0.00304 0.00300 2.87826 R9 2.12636 0.00032 0.00000 0.00338 0.00338 2.12973 R10 2.12414 0.00026 0.00000 -0.00094 -0.00094 2.12320 R11 2.81694 -0.00088 0.00000 -0.00232 -0.00234 2.81460 R12 2.12616 0.00029 0.00000 0.00326 0.00326 2.12942 R13 2.12440 0.00019 0.00000 -0.00162 -0.00162 2.12278 R14 2.63964 -0.00227 0.00000 -0.01155 -0.01169 2.62795 R15 2.08336 -0.00028 0.00000 0.00037 0.00037 2.08372 R16 4.10916 -0.00101 0.00000 0.00672 0.00697 4.11613 R17 2.07714 0.00007 0.00000 0.00037 0.00037 2.07752 R18 2.81340 -0.00009 0.00000 -0.00202 -0.00188 2.81153 R19 2.66198 0.00462 0.00000 0.00224 0.00202 2.66400 R20 2.28106 0.03031 0.00000 0.05783 0.05783 2.33889 R21 2.66686 -0.00038 0.00000 -0.00892 -0.00827 2.65859 R22 2.06326 -0.00025 0.00000 0.00080 0.00113 2.06438 R23 2.81000 -0.00037 0.00000 0.00616 0.00620 2.81620 R24 2.06785 -0.00109 0.00000 -0.00486 -0.00486 2.06298 R25 2.66321 -0.00281 0.00000 -0.00005 -0.00033 2.66288 R26 2.32545 -0.02144 0.00000 -0.03437 -0.03437 2.29108 A1 2.05991 0.00021 0.00000 0.00271 0.00272 2.06264 A2 2.10854 -0.00015 0.00000 0.00120 0.00119 2.10973 A3 2.10251 -0.00008 0.00000 -0.00319 -0.00322 2.09929 A4 2.09407 -0.00056 0.00000 -0.00217 -0.00217 2.09190 A5 2.09919 0.00044 0.00000 0.00809 0.00720 2.10639 A6 1.61758 0.00015 0.00000 -0.01423 -0.01400 1.60358 A7 1.42804 0.00056 0.00000 0.00702 0.00691 1.43494 A8 2.01857 0.00007 0.00000 0.01324 0.01286 2.03142 A9 1.73783 0.00010 0.00000 0.00910 0.00911 1.74693 A10 2.21456 -0.00022 0.00000 -0.01587 -0.01598 2.19858 A11 1.71313 -0.00011 0.00000 -0.04311 -0.04321 1.66991 A12 1.42959 -0.00002 0.00000 -0.03600 -0.03591 1.39368 A13 1.98143 -0.00032 0.00000 -0.00157 -0.00163 1.97981 A14 1.87718 0.00016 0.00000 -0.00874 -0.00890 1.86828 A15 1.91797 0.00018 0.00000 0.00899 0.00888 1.92685 A16 1.90942 -0.00005 0.00000 -0.01605 -0.01614 1.89328 A17 1.91647 0.00016 0.00000 0.01542 0.01534 1.93181 A18 1.85685 -0.00013 0.00000 0.00136 0.00149 1.85834 A19 1.98164 -0.00001 0.00000 -0.00127 -0.00136 1.98029 A20 1.90989 -0.00007 0.00000 -0.01413 -0.01428 1.89561 A21 1.91529 0.00014 0.00000 0.01343 0.01336 1.92865 A22 1.87632 -0.00015 0.00000 -0.01217 -0.01229 1.86402 A23 1.91817 0.00014 0.00000 0.01247 0.01235 1.93052 A24 1.85810 -0.00006 0.00000 0.00103 0.00117 1.85927 A25 2.08970 0.00018 0.00000 -0.00345 -0.00348 2.08622 A26 2.02066 -0.00018 0.00000 0.00208 0.00231 2.02297 A27 1.73455 0.00003 0.00000 0.02513 0.02521 1.75976 A28 2.10077 0.00003 0.00000 0.00556 0.00528 2.10606 A29 1.62187 0.00007 0.00000 0.00140 0.00147 1.62334 A30 1.71362 -0.00017 0.00000 -0.03694 -0.03698 1.67664 A31 2.06146 0.00040 0.00000 -0.00243 -0.00243 2.05903 A32 2.10188 -0.00016 0.00000 -0.00224 -0.00227 2.09961 A33 2.10746 -0.00022 0.00000 0.00299 0.00295 2.11041 A34 1.90300 -0.00178 0.00000 0.00137 0.00154 1.90454 A35 2.36150 -0.00101 0.00000 -0.01915 -0.01934 2.34217 A36 2.01866 0.00279 0.00000 0.01793 0.01774 2.03639 A37 1.76174 -0.00057 0.00000 -0.05494 -0.05518 1.70656 A38 1.88681 -0.00076 0.00000 -0.00750 -0.00791 1.87890 A39 1.50448 0.00116 0.00000 0.07655 0.07672 1.58120 A40 1.86632 0.00079 0.00000 0.00237 0.00201 1.86833 A41 2.12231 -0.00065 0.00000 -0.01150 -0.01043 2.11188 A42 2.19518 -0.00018 0.00000 -0.00269 -0.00379 2.19139 A43 1.86468 0.00060 0.00000 0.00063 0.00071 1.86539 A44 1.76692 -0.00067 0.00000 -0.05691 -0.05731 1.70961 A45 1.55366 0.00009 0.00000 0.03527 0.03488 1.58854 A46 1.86733 0.00001 0.00000 -0.00082 -0.00103 1.86629 A47 2.19184 0.00006 0.00000 0.01217 0.01182 2.20366 A48 2.10628 -0.00012 0.00000 -0.00428 -0.00390 2.10238 A49 1.90357 0.00086 0.00000 0.00046 0.00054 1.90411 A50 2.34435 0.00141 0.00000 0.01281 0.01274 2.35709 A51 2.03526 -0.00227 0.00000 -0.01323 -0.01330 2.02196 A52 1.88448 0.00011 0.00000 -0.00346 -0.00371 1.88077 A53 1.15531 -0.00086 0.00000 -0.05292 -0.05304 1.10227 D1 0.59161 0.00025 0.00000 0.00130 0.00134 0.59296 D2 -2.96389 0.00011 0.00000 0.05731 0.05744 -2.90645 D3 -1.20014 0.00015 0.00000 -0.00038 -0.00052 -1.20066 D4 -1.64427 0.00031 0.00000 0.01634 0.01658 -1.62770 D5 -2.71659 0.00007 0.00000 0.00581 0.00582 -2.71077 D6 0.01109 -0.00006 0.00000 0.06183 0.06192 0.07301 D7 1.77485 -0.00003 0.00000 0.00413 0.00396 1.77880 D8 1.33071 0.00013 0.00000 0.02086 0.02105 1.35176 D9 0.00488 -0.00027 0.00000 0.00766 0.00769 0.01257 D10 2.97926 -0.00023 0.00000 -0.00331 -0.00330 2.97596 D11 -2.97070 -0.00009 0.00000 0.00273 0.00280 -2.96790 D12 0.00368 -0.00005 0.00000 -0.00824 -0.00819 -0.00451 D13 -0.56717 -0.00003 0.00000 -0.00268 -0.00270 -0.56987 D14 1.54783 -0.00018 0.00000 -0.03004 -0.03002 1.51781 D15 -2.72097 -0.00015 0.00000 -0.02854 -0.02857 -2.74954 D16 2.96999 0.00001 0.00000 -0.05525 -0.05535 2.91464 D17 -1.19820 -0.00014 0.00000 -0.08260 -0.08267 -1.28087 D18 0.81619 -0.00011 0.00000 -0.08111 -0.08122 0.73497 D19 1.15625 0.00006 0.00000 -0.01454 -0.01429 1.14195 D20 -3.01194 -0.00009 0.00000 -0.04189 -0.04161 -3.05356 D21 -0.99756 -0.00006 0.00000 -0.04040 -0.04016 -1.03772 D22 1.23320 0.00012 0.00000 -0.00654 -0.00673 1.22647 D23 -2.93499 -0.00003 0.00000 -0.03389 -0.03405 -2.96904 D24 -0.92060 0.00000 0.00000 -0.03240 -0.03260 -0.95320 D25 3.00055 -0.00026 0.00000 -0.02584 -0.02518 2.97536 D26 1.04504 -0.00063 0.00000 -0.00223 -0.00230 1.04275 D27 -1.16263 -0.00074 0.00000 -0.02554 -0.02603 -1.18866 D28 0.88849 0.00027 0.00000 -0.02183 -0.02116 0.86732 D29 -1.06702 -0.00011 0.00000 0.00178 0.00172 -1.06529 D30 3.00849 -0.00021 0.00000 -0.02154 -0.02201 2.98649 D31 -1.16901 0.00020 0.00000 -0.02646 -0.02537 -1.19438 D32 -3.12451 -0.00017 0.00000 -0.00285 -0.00248 -3.12699 D33 0.95100 -0.00027 0.00000 -0.02616 -0.02621 0.92479 D34 1.95720 -0.00057 0.00000 -0.02631 -0.02668 1.93052 D35 -0.16435 -0.00023 0.00000 -0.02445 -0.02470 -0.18905 D36 -2.19082 -0.00025 0.00000 -0.01033 -0.01137 -2.20219 D37 -0.00344 0.00021 0.00000 -0.00251 -0.00251 -0.00595 D38 2.09275 -0.00004 0.00000 -0.02887 -0.02882 2.06394 D39 -2.15758 -0.00007 0.00000 -0.02807 -0.02812 -2.18570 D40 -2.10026 0.00025 0.00000 0.02103 0.02096 -2.07931 D41 -0.00407 0.00000 0.00000 -0.00533 -0.00535 -0.00942 D42 2.02878 -0.00003 0.00000 -0.00453 -0.00465 2.02413 D43 2.15118 0.00034 0.00000 0.01983 0.01987 2.17104 D44 -2.03581 0.00009 0.00000 -0.00653 -0.00644 -2.04225 D45 -0.00296 0.00005 0.00000 -0.00574 -0.00574 -0.00870 D46 0.57339 -0.00004 0.00000 0.01119 0.01124 0.58462 D47 -2.96514 0.00005 0.00000 0.02352 0.02344 -2.94170 D48 -1.15198 -0.00018 0.00000 -0.00474 -0.00482 -1.15679 D49 -1.54173 0.00016 0.00000 0.03834 0.03836 -1.50337 D50 1.20292 0.00025 0.00000 0.05066 0.05056 1.25349 D51 3.01609 0.00002 0.00000 0.02240 0.02231 3.03840 D52 2.72595 0.00025 0.00000 0.03731 0.03741 2.76336 D53 -0.81258 0.00034 0.00000 0.04963 0.04961 -0.76296 D54 1.00059 0.00011 0.00000 0.02137 0.02136 1.02195 D55 -0.59943 -0.00005 0.00000 -0.01430 -0.01436 -0.61379 D56 2.70993 -0.00010 0.00000 -0.00276 -0.00277 2.70716 D57 2.95748 -0.00010 0.00000 -0.02627 -0.02635 2.93113 D58 -0.01634 -0.00014 0.00000 -0.01473 -0.01476 -0.03110 D59 1.19029 0.00005 0.00000 0.01520 0.01525 1.20554 D60 -1.78354 0.00001 0.00000 0.02674 0.02684 -1.75669 D61 1.08013 0.00027 0.00000 -0.00782 -0.00763 1.07250 D62 -0.87117 0.00033 0.00000 0.01595 0.01565 -0.85552 D63 -2.98519 0.00049 0.00000 0.01820 0.01859 -2.96660 D64 -1.02789 0.00006 0.00000 -0.00856 -0.00860 -1.03649 D65 -2.97920 0.00012 0.00000 0.01521 0.01468 -2.96451 D66 1.18997 0.00029 0.00000 0.01746 0.01763 1.20759 D67 3.13913 0.00004 0.00000 -0.00908 -0.00918 3.12995 D68 1.18783 0.00010 0.00000 0.01468 0.01410 1.20193 D69 -0.92619 0.00027 0.00000 0.01693 0.01704 -0.90915 D70 -1.95881 0.00065 0.00000 0.04446 0.04435 -1.91446 D71 0.01231 -0.00015 0.00000 0.01437 0.01445 0.02676 D72 2.71389 -0.00023 0.00000 -0.01019 -0.01044 2.70345 D73 1.17449 0.00079 0.00000 0.06773 0.06755 1.24205 D74 -3.13756 -0.00001 0.00000 0.03764 0.03765 -3.09991 D75 -0.43599 -0.00010 0.00000 0.01307 0.01276 -0.42323 D76 -0.00786 0.00003 0.00000 -0.02912 -0.02925 -0.03711 D77 3.14020 -0.00006 0.00000 -0.04709 -0.04768 3.09252 D78 -0.00842 0.00006 0.00000 0.00509 0.00516 -0.00326 D79 1.87269 -0.00044 0.00000 -0.05903 -0.05916 1.81353 D80 -1.77499 -0.00056 0.00000 -0.04708 -0.04715 -1.82214 D81 -1.89259 0.00068 0.00000 0.06959 0.06984 -1.82275 D82 -0.01147 0.00018 0.00000 0.00547 0.00551 -0.00596 D83 2.62403 0.00006 0.00000 0.01742 0.01752 2.64155 D84 1.71260 0.00091 0.00000 0.09824 0.09822 1.81083 D85 -2.68947 0.00041 0.00000 0.03412 0.03390 -2.65557 D86 -0.05397 0.00029 0.00000 0.04607 0.04591 -0.00806 D87 1.75428 0.00001 0.00000 -0.01814 -0.01858 1.73570 D88 -1.91351 0.00012 0.00000 -0.04690 -0.04731 -1.96082 D89 1.95637 0.00021 0.00000 -0.04638 -0.04576 1.91061 D90 -1.18051 0.00014 0.00000 -0.05980 -0.05936 -1.23987 D91 0.00708 -0.00018 0.00000 -0.02359 -0.02375 -0.01667 D92 -3.12979 -0.00025 0.00000 -0.03701 -0.03736 3.11603 D93 -2.65831 -0.00013 0.00000 -0.04052 -0.04035 -2.69866 D94 0.48800 -0.00019 0.00000 -0.05393 -0.05396 0.43404 D95 0.00067 0.00009 0.00000 0.03258 0.03269 0.03336 D96 3.13849 0.00016 0.00000 0.04338 0.04345 -3.10125 Item Value Threshold Converged? Maximum Force 0.030314 0.000450 NO RMS Force 0.002886 0.000300 NO Maximum Displacement 0.186763 0.001800 NO RMS Displacement 0.029190 0.001200 NO Predicted change in Energy=-2.947061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586632 1.172574 0.417858 2 6 0 -0.249471 1.144168 0.043276 3 6 0 0.611125 2.334145 0.279430 4 6 0 -0.138515 3.655385 0.168862 5 6 0 -1.581670 3.492530 -0.161535 6 6 0 -2.274651 2.387240 0.320148 7 1 0 -0.089603 4.181000 1.164408 8 1 0 0.363480 4.331574 -0.574529 9 1 0 1.021519 2.242752 1.325071 10 1 0 1.496209 2.320916 -0.412533 11 1 0 0.271681 0.185189 -0.109031 12 1 0 -2.131518 0.242707 0.635709 13 1 0 -3.365084 2.419540 0.456303 14 1 0 -2.118222 4.413576 -0.443748 15 6 0 0.616586 1.686317 -2.586222 16 6 0 -0.762055 1.453091 -2.077799 17 6 0 -1.450470 2.676034 -2.176607 18 6 0 -0.492435 3.669108 -2.739519 19 8 0 0.752028 3.041959 -2.948471 20 8 0 1.606895 0.963862 -2.757158 21 8 0 -0.552787 4.839963 -3.048284 22 1 0 -1.218481 0.461649 -2.123706 23 1 0 -2.525495 2.802194 -2.318652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388927 0.000000 3 C 2.489688 1.487427 0.000000 4 C 2.885029 2.516802 1.523109 0.000000 5 C 2.391217 2.707675 2.518860 1.489423 0.000000 6 C 1.399404 2.392329 2.886552 2.488806 1.390650 7 H 3.442246 3.241117 2.164504 1.126843 2.111488 8 H 3.842792 3.304081 2.186389 1.123326 2.158278 9 H 2.961549 2.113126 1.127005 2.162876 3.247851 10 H 3.392956 2.154042 1.123548 2.188870 3.302880 11 H 2.169302 1.102016 2.210008 3.505388 3.791592 12 H 1.099550 2.169264 3.467439 3.979494 3.391058 13 H 2.172393 3.391785 3.981057 3.467085 2.171081 14 H 3.395445 3.797163 3.506616 2.206668 1.102660 15 C 3.760665 2.821036 2.937972 3.469567 3.738160 16 C 2.643279 2.203891 2.866777 3.207240 2.916016 17 C 3.001696 2.952439 3.224776 2.860345 2.178162 18 C 4.171208 3.765408 3.480521 2.929868 2.804213 19 O 4.505120 3.681734 3.307597 3.299564 3.662809 20 O 4.508093 3.364675 3.477082 4.341928 4.826838 21 O 5.150993 4.827903 4.325217 3.453242 3.347760 22 H 2.664676 2.469945 3.553697 4.077026 3.628810 23 H 3.320484 3.675328 4.099694 3.551526 2.453676 6 7 8 9 10 6 C 0.000000 7 H 2.950387 0.000000 8 H 3.397148 1.803290 0.000000 9 H 3.448983 2.239913 2.899082 0.000000 10 H 3.841953 2.908857 2.313454 1.802971 0.000000 11 H 3.393675 4.209355 4.173443 2.617722 2.480506 12 H 2.172346 4.467559 4.940498 3.796978 4.310239 13 H 1.099375 3.785885 4.315167 4.475298 4.939308 14 H 2.171185 2.599145 2.486498 4.207039 4.176639 15 C 4.159030 4.559536 3.332921 3.971373 2.429276 16 C 2.985085 4.290173 3.436905 3.922273 2.937004 17 C 2.645082 3.908869 2.932214 4.308157 3.452678 18 C 3.765772 3.957897 2.420461 4.565899 3.344726 19 O 4.502589 4.349888 2.729410 4.355975 2.739470 20 O 5.153854 5.348528 4.201361 4.317732 2.711293 21 O 4.508548 4.289003 2.686535 5.324489 4.182245 22 H 3.285699 5.091132 4.458573 4.481517 3.708710 23 H 2.682979 4.468376 3.705016 5.115760 4.476497 11 12 13 14 15 11 H 0.000000 12 H 2.516607 0.000000 13 H 4.305576 2.508480 0.000000 14 H 4.868565 4.308312 2.518121 0.000000 15 C 2.916988 4.474028 5.064412 4.416708 0.000000 16 C 2.559733 3.271633 3.759183 3.643321 1.487796 17 C 3.666740 3.780744 3.265539 2.543175 2.328100 18 C 4.431820 5.081237 4.475132 2.909979 2.277035 19 O 4.056388 5.384885 5.378707 4.048864 1.409729 20 O 3.066220 5.099739 6.096384 5.579327 1.237688 21 O 5.566496 6.099095 5.103880 3.068550 3.395058 22 H 2.521097 2.914780 3.885574 4.387427 2.254153 23 H 4.422141 3.928669 2.924331 2.505532 3.345063 16 17 18 19 20 16 C 0.000000 17 C 1.406865 0.000000 18 C 2.328368 1.490267 0.000000 19 O 2.361148 2.362345 1.409136 0.000000 20 O 2.512528 3.551909 3.424303 2.255191 0.000000 21 O 3.529382 2.499649 1.212387 2.223808 4.446700 22 H 1.092424 2.227133 3.345768 3.349798 2.938747 23 H 2.233341 1.091682 2.249889 3.346089 4.544051 21 22 23 21 O 0.000000 22 H 4.524116 0.000000 23 H 2.928556 2.687831 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 -2.300112 -0.695436 -0.657281 2 6 0 -1.376150 -1.352251 0.145220 3 6 0 -0.967802 -0.755530 1.445073 4 6 0 -0.957834 0.767518 1.435910 5 6 0 -1.351111 1.355233 0.125069 6 6 0 -2.293863 0.703942 -0.662932 7 1 0 -1.704043 1.136592 2.195339 8 1 0 0.045438 1.156373 1.758554 9 1 0 -1.712183 -1.103206 2.216538 10 1 0 0.032096 -1.157037 1.763439 11 1 0 -1.190901 -2.431569 0.021958 12 1 0 -2.912633 -1.250071 -1.382682 13 1 0 -2.897935 1.258334 -1.395306 14 1 0 -1.171551 2.436940 0.008766 15 6 0 1.410680 -1.137854 -0.236691 16 6 0 0.301509 -0.696606 -1.124711 17 6 0 0.310111 0.710230 -1.127410 18 6 0 1.421817 1.139150 -0.232405 19 8 0 2.045614 -0.003084 0.307819 20 8 0 1.868636 -2.240637 0.088911 21 8 0 1.886698 2.205987 0.107632 22 1 0 -0.052822 -1.331281 -1.940203 23 1 0 -0.026523 1.356422 -1.940358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2132142 0.8860191 0.6798730 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 470.6891699424 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001510 0.000822 0.000812 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494544102933E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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 0.000414915 -0.002001756 0.001029721 2 6 -0.000221543 -0.002309495 0.000625913 3 6 0.000007245 0.000628992 0.000352082 4 6 0.000068875 -0.000644968 -0.000003993 5 6 -0.001995916 0.002811995 0.003298551 6 6 -0.001155146 0.001569223 -0.001390874 7 1 0.000274270 0.000759862 -0.000427738 8 1 0.000122149 -0.000539059 -0.000120033 9 1 0.000751908 -0.000533168 -0.000400986 10 1 -0.000391904 0.000667790 -0.000308874 11 1 0.000574432 0.000067365 0.001200518 12 1 -0.000255119 -0.000063873 -0.000561662 13 1 -0.000102577 -0.000110405 -0.000154512 14 1 0.000095285 0.000015534 0.000623477 15 6 0.025126513 -0.018852512 -0.004350749 16 6 -0.000996000 0.002832454 -0.005300836 17 6 0.003918120 -0.002947619 -0.002790536 18 6 -0.001113239 -0.014525135 0.004423894 19 8 0.003145787 -0.006859483 -0.000078822 20 8 -0.027503664 0.022484966 0.004796585 21 8 -0.001693703 0.017393003 -0.004157512 22 1 0.001298879 -0.000235415 0.001984942 23 1 -0.000369567 0.000391704 0.001711442 ------------------------------------------------------------------- Cartesian Forces: Max 0.027503664 RMS 0.006622207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035793673 RMS 0.003104910 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 --- -0.06710 0.00237 0.00436 0.00741 0.00942 Eigenvalues --- 0.01168 0.01365 0.01640 0.01938 0.02041 Eigenvalues --- 0.02263 0.02479 0.02768 0.03353 0.03578 Eigenvalues --- 0.03807 0.04021 0.04081 0.04212 0.04434 Eigenvalues --- 0.04610 0.04748 0.05324 0.06563 0.07671 Eigenvalues --- 0.08249 0.08788 0.09285 0.10494 0.11069 Eigenvalues --- 0.11220 0.11240 0.12288 0.12469 0.14980 Eigenvalues --- 0.15291 0.16389 0.17944 0.19695 0.27416 Eigenvalues --- 0.31734 0.32520 0.34988 0.38006 0.38373 Eigenvalues --- 0.39046 0.39204 0.39969 0.40381 0.40811 Eigenvalues --- 0.41520 0.41622 0.42429 0.44490 0.46461 Eigenvalues --- 0.49351 0.51248 0.53995 0.60046 0.64011 Eigenvalues --- 0.69358 0.77383 0.825731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D94 D83 1 0.56072 0.34464 0.25938 -0.18970 0.17896 D93 D55 D46 D56 D80 1 -0.17449 0.16075 -0.15338 0.14990 0.14193 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05555 -0.11015 0.00609 -0.06710 2 R2 -0.03793 0.06733 -0.00051 0.00237 3 R3 -0.00638 0.00518 0.00027 0.00436 4 R4 0.05064 -0.01107 -0.00022 0.00741 5 R5 -0.00301 -0.00243 -0.00023 0.00942 6 R6 -0.18627 0.34464 -0.00007 0.01168 7 R7 0.16299 0.25938 0.00011 0.01365 8 R8 0.04572 0.01309 0.00020 0.01640 9 R9 -0.00814 0.01073 -0.00036 0.01938 10 R10 -0.00648 0.00381 0.00031 0.02041 11 R11 0.05121 -0.02773 -0.00010 0.02263 12 R12 -0.00811 0.01191 -0.00014 0.02479 13 R13 -0.00643 0.00491 0.00007 0.02768 14 R14 0.05702 -0.12798 -0.00004 0.03353 15 R15 -0.00318 0.00189 -0.00010 0.03578 16 R16 -0.23878 0.56072 0.00005 0.03807 17 R17 -0.00633 0.00491 0.00023 0.04021 18 R18 0.03724 0.02596 -0.00028 0.04081 19 R19 -0.00785 -0.00183 0.00046 0.04212 20 R20 -0.07043 -0.03086 -0.00004 0.04434 21 R21 0.05065 -0.11738 -0.00049 0.04610 22 R22 0.00125 -0.02481 0.00002 0.04748 23 R23 0.03678 0.01517 0.00031 0.05324 24 R24 -0.00007 -0.03190 -0.00072 0.06563 25 R25 -0.00757 0.00970 0.00034 0.07671 26 R26 -0.07122 0.08637 0.00129 0.08249 27 A1 -0.01780 0.02418 0.00012 0.08788 28 A2 0.00310 0.01004 -0.00009 0.09285 29 A3 0.01806 -0.03538 0.00011 0.10494 30 A4 -0.04712 0.02272 -0.00019 0.11069 31 A5 -0.00802 0.00143 0.00014 0.11220 32 A6 0.07724 0.00557 -0.00020 0.11240 33 A7 0.08762 0.02735 0.00060 0.12288 34 A8 -0.00898 0.01073 -0.00251 0.12469 35 A9 0.07558 -0.05869 0.00033 0.14980 36 A10 0.05723 -0.09458 -0.00071 0.15291 37 A11 0.03152 -0.04877 -0.00093 0.16389 38 A12 0.03238 -0.03597 -0.00080 0.17944 39 A13 -0.02923 0.01248 -0.00064 0.19695 40 A14 0.00521 -0.02028 -0.00103 0.27416 41 A15 0.00543 0.01235 -0.00173 0.31734 42 A16 0.00881 -0.02637 -0.00235 0.32520 43 A17 0.01006 0.02123 -0.00035 0.34988 44 A18 0.00151 -0.00288 0.00045 0.38006 45 A19 -0.02808 0.00630 0.00036 0.38373 46 A20 0.00824 -0.02549 0.00011 0.39046 47 A21 0.01005 0.02966 -0.00021 0.39204 48 A22 0.00548 -0.02849 -0.00007 0.39969 49 A23 0.00448 0.01649 -0.00020 0.40381 50 A24 0.00157 -0.00228 -0.00025 0.40811 51 A25 -0.05013 0.06014 0.00017 0.41520 52 A26 -0.00896 -0.00011 -0.00014 0.41622 53 A27 0.08498 -0.11739 -0.00124 0.42429 54 A28 -0.01119 0.00463 -0.00057 0.44490 55 A29 0.08027 -0.04327 0.00444 0.46461 56 A30 0.01455 -0.00595 0.00248 0.49351 57 A31 -0.01529 0.01515 -0.00158 0.51248 58 A32 0.01728 -0.03382 -0.00086 0.53995 59 A33 0.00209 0.02095 0.00257 0.60046 60 A34 -0.00477 -0.00518 -0.00147 0.64011 61 A35 -0.00494 0.00875 0.00115 0.69358 62 A36 0.00938 -0.00417 0.01841 0.77383 63 A37 0.00226 -0.03231 -0.03531 0.82573 64 A38 -0.00405 -0.01508 0.000001000.00000 65 A39 0.17889 -0.02091 0.000001000.00000 66 A40 -0.00755 0.01285 0.000001000.00000 67 A41 -0.02812 -0.01227 0.000001000.00000 68 A42 -0.06067 0.03173 0.000001000.00000 69 A43 0.00744 -0.01097 0.000001000.00000 70 A44 -0.00588 -0.01092 0.000001000.00000 71 A45 0.17744 -0.13575 0.000001000.00000 72 A46 -0.00921 0.01832 0.000001000.00000 73 A47 -0.06225 0.06679 0.000001000.00000 74 A48 -0.02586 -0.00251 0.000001000.00000 75 A49 -0.00364 -0.00718 0.000001000.00000 76 A50 0.00248 0.00247 0.000001000.00000 77 A51 0.00106 0.00461 0.000001000.00000 78 A52 0.02523 -0.01780 0.000001000.00000 79 A53 -0.16105 0.05413 0.000001000.00000 80 D1 0.17799 -0.09398 0.000001000.00000 81 D2 -0.03086 0.02080 0.000001000.00000 82 D3 0.05165 -0.03266 0.000001000.00000 83 D4 0.06868 -0.00498 0.000001000.00000 84 D5 0.20306 -0.10533 0.000001000.00000 85 D6 -0.00579 0.00945 0.000001000.00000 86 D7 0.07672 -0.04402 0.000001000.00000 87 D8 0.09375 -0.01634 0.000001000.00000 88 D9 -0.00139 -0.04078 0.000001000.00000 89 D10 0.02426 -0.02418 0.000001000.00000 90 D11 -0.02488 -0.03383 0.000001000.00000 91 D12 0.00077 -0.01723 0.000001000.00000 92 D13 -0.16575 0.09568 0.000001000.00000 93 D14 -0.16880 0.05671 0.000001000.00000 94 D15 -0.16128 0.04836 0.000001000.00000 95 D16 0.03377 -0.01232 0.000001000.00000 96 D17 0.03073 -0.05128 0.000001000.00000 97 D18 0.03824 -0.05963 0.000001000.00000 98 D19 -0.04102 0.07268 0.000001000.00000 99 D20 -0.04406 0.03372 0.000001000.00000 100 D21 -0.03655 0.02536 0.000001000.00000 101 D22 -0.03691 0.08375 0.000001000.00000 102 D23 -0.03996 0.04478 0.000001000.00000 103 D24 -0.03244 0.03643 0.000001000.00000 104 D25 -0.02816 -0.00657 0.000001000.00000 105 D26 -0.01979 -0.00381 0.000001000.00000 106 D27 -0.02668 -0.02559 0.000001000.00000 107 D28 -0.00823 -0.02268 0.000001000.00000 108 D29 0.00014 -0.01991 0.000001000.00000 109 D30 -0.00675 -0.04169 0.000001000.00000 110 D31 -0.02267 -0.00916 0.000001000.00000 111 D32 -0.01430 -0.00640 0.000001000.00000 112 D33 -0.02119 -0.02818 0.000001000.00000 113 D34 0.01007 -0.01692 0.000001000.00000 114 D35 -0.01363 -0.03988 0.000001000.00000 115 D36 -0.03406 -0.01361 0.000001000.00000 116 D37 0.00057 0.03242 0.000001000.00000 117 D38 -0.00439 -0.01669 0.000001000.00000 118 D39 0.00799 -0.01768 0.000001000.00000 119 D40 0.00617 0.06800 0.000001000.00000 120 D41 0.00120 0.01889 0.000001000.00000 121 D42 0.01358 0.01790 0.000001000.00000 122 D43 -0.00649 0.07507 0.000001000.00000 123 D44 -0.01145 0.02596 0.000001000.00000 124 D45 0.00093 0.02497 0.000001000.00000 125 D46 0.16194 -0.15338 0.000001000.00000 126 D47 -0.03012 0.02187 0.000001000.00000 127 D48 0.02972 -0.04826 0.000001000.00000 128 D49 0.16472 -0.10634 0.000001000.00000 129 D50 -0.02734 0.06890 0.000001000.00000 130 D51 0.03251 -0.00122 0.000001000.00000 131 D52 0.15748 -0.09614 0.000001000.00000 132 D53 -0.03457 0.07910 0.000001000.00000 133 D54 0.02527 0.00898 0.000001000.00000 134 D55 -0.17374 0.16075 0.000001000.00000 135 D56 -0.20116 0.14990 0.000001000.00000 136 D57 0.02769 -0.02274 0.000001000.00000 137 D58 0.00027 -0.03359 0.000001000.00000 138 D59 -0.03657 0.00988 0.000001000.00000 139 D60 -0.06399 -0.00097 0.000001000.00000 140 D61 -0.01032 0.04872 0.000001000.00000 141 D62 -0.00014 0.03597 0.000001000.00000 142 D63 -0.00407 0.06322 0.000001000.00000 143 D64 0.00616 0.01818 0.000001000.00000 144 D65 0.01634 0.00542 0.000001000.00000 145 D66 0.01241 0.03267 0.000001000.00000 146 D67 0.00312 0.02099 0.000001000.00000 147 D68 0.01330 0.00824 0.000001000.00000 148 D69 0.00937 0.03549 0.000001000.00000 149 D70 0.00274 0.00086 0.000001000.00000 150 D71 -0.00277 -0.02435 0.000001000.00000 151 D72 -0.20476 0.04789 0.000001000.00000 152 D73 0.03201 0.05402 0.000001000.00000 153 D74 0.02650 0.02882 0.000001000.00000 154 D75 -0.17549 0.10106 0.000001000.00000 155 D76 0.00147 0.02719 0.000001000.00000 156 D77 -0.02213 -0.01534 0.000001000.00000 157 D78 0.00731 -0.01535 0.000001000.00000 158 D79 0.00007 -0.02468 0.000001000.00000 159 D80 -0.20503 0.14193 0.000001000.00000 160 D81 0.00945 0.02167 0.000001000.00000 161 D82 0.00221 0.01235 0.000001000.00000 162 D83 -0.20289 0.17896 0.000001000.00000 163 D84 0.21109 -0.03941 0.000001000.00000 164 D85 0.20385 -0.04874 0.000001000.00000 165 D86 -0.00125 0.11788 0.000001000.00000 166 D87 0.10882 -0.05199 0.000001000.00000 167 D88 -0.11538 0.02567 0.000001000.00000 168 D89 0.00245 -0.00754 0.000001000.00000 169 D90 -0.01238 -0.02276 0.000001000.00000 170 D91 -0.00093 0.00359 0.000001000.00000 171 D92 -0.01577 -0.01162 0.000001000.00000 172 D93 0.20260 -0.17449 0.000001000.00000 173 D94 0.18777 -0.18970 0.000001000.00000 174 D95 -0.00011 -0.01930 0.000001000.00000 175 D96 0.01152 -0.00736 0.000001000.00000 RFO step: Lambda0=5.477857501D-04 Lambda=-2.25929569D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00947337 RMS(Int)= 0.00012040 Iteration 2 RMS(Cart)= 0.00011196 RMS(Int)= 0.00004200 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62469 0.00087 0.00000 0.01010 0.01008 2.63477 R2 2.64449 0.00240 0.00000 -0.00236 -0.00240 2.64209 R3 2.07785 0.00007 0.00000 -0.00051 -0.00051 2.07734 R4 2.81083 0.00092 0.00000 0.00261 0.00263 2.81346 R5 2.08251 0.00005 0.00000 -0.00021 -0.00021 2.08230 R6 4.16475 0.00168 0.00000 -0.03694 -0.03695 4.12780 R7 4.66752 -0.00010 0.00000 -0.07031 -0.07030 4.59722 R8 2.87826 0.00034 0.00000 -0.00147 -0.00147 2.87679 R9 2.12973 -0.00005 0.00000 -0.00156 -0.00156 2.12817 R10 2.12320 -0.00013 0.00000 0.00011 0.00011 2.12331 R11 2.81460 0.00040 0.00000 0.00297 0.00296 2.81757 R12 2.12942 -0.00001 0.00000 -0.00162 -0.00162 2.12780 R13 2.12278 -0.00019 0.00000 0.00043 0.00043 2.12320 R14 2.62795 0.00025 0.00000 0.00967 0.00965 2.63760 R15 2.08372 -0.00019 0.00000 -0.00078 -0.00078 2.08295 R16 4.11613 0.00252 0.00000 -0.03690 -0.03687 4.07926 R17 2.07752 0.00008 0.00000 -0.00027 -0.00027 2.07725 R18 2.81153 -0.00162 0.00000 -0.00090 -0.00090 2.81063 R19 2.66400 -0.00435 0.00000 0.00112 0.00106 2.66506 R20 2.33889 -0.03579 0.00000 -0.03599 -0.03599 2.30290 R21 2.65859 -0.00123 0.00000 0.00405 0.00415 2.66274 R22 2.06438 -0.00011 0.00000 0.00076 0.00074 2.06512 R23 2.81620 -0.00005 0.00000 -0.00338 -0.00335 2.81285 R24 2.06298 0.00019 0.00000 0.00381 0.00381 2.06679 R25 2.66288 0.00292 0.00000 0.00047 0.00044 2.66332 R26 2.29108 0.01794 0.00000 0.01304 0.01304 2.30412 A1 2.06264 -0.00035 0.00000 -0.00151 -0.00151 2.06113 A2 2.10973 0.00022 0.00000 -0.00105 -0.00105 2.10868 A3 2.09929 0.00010 0.00000 0.00222 0.00222 2.10151 A4 2.09190 -0.00004 0.00000 -0.00216 -0.00218 2.08972 A5 2.10639 0.00011 0.00000 0.00099 0.00086 2.10725 A6 1.60358 0.00004 0.00000 0.00346 0.00346 1.60704 A7 1.43494 0.00011 0.00000 0.00052 0.00053 1.43547 A8 2.03142 -0.00004 0.00000 -0.00584 -0.00592 2.02551 A9 1.74693 -0.00041 0.00000 -0.00042 -0.00042 1.74651 A10 2.19858 -0.00042 0.00000 0.00727 0.00728 2.20586 A11 1.66991 0.00031 0.00000 0.01742 0.01744 1.68735 A12 1.39368 0.00029 0.00000 0.01277 0.01275 1.40644 A13 1.97981 0.00030 0.00000 0.00090 0.00091 1.98071 A14 1.86828 -0.00008 0.00000 0.00427 0.00422 1.87250 A15 1.92685 0.00004 0.00000 -0.00267 -0.00269 1.92416 A16 1.89328 0.00016 0.00000 0.00767 0.00765 1.90093 A17 1.93181 -0.00039 0.00000 -0.00781 -0.00784 1.92397 A18 1.85834 -0.00004 0.00000 -0.00183 -0.00180 1.85654 A19 1.98029 0.00024 0.00000 0.00037 0.00035 1.98063 A20 1.89561 0.00018 0.00000 0.00750 0.00747 1.90308 A21 1.92865 -0.00035 0.00000 -0.00717 -0.00718 1.92147 A22 1.86402 -0.00004 0.00000 0.00656 0.00654 1.87056 A23 1.93052 0.00006 0.00000 -0.00455 -0.00458 1.92594 A24 1.85927 -0.00010 0.00000 -0.00207 -0.00204 1.85723 A25 2.08622 0.00024 0.00000 -0.00331 -0.00332 2.08290 A26 2.02297 0.00006 0.00000 -0.00151 -0.00154 2.02143 A27 1.75976 -0.00070 0.00000 -0.00121 -0.00121 1.75855 A28 2.10606 -0.00012 0.00000 -0.00095 -0.00104 2.10502 A29 1.62334 -0.00033 0.00000 0.00151 0.00153 1.62487 A30 1.67664 0.00055 0.00000 0.01457 0.01457 1.69122 A31 2.05903 0.00006 0.00000 0.00027 0.00028 2.05931 A32 2.09961 -0.00010 0.00000 0.00197 0.00196 2.10157 A33 2.11041 0.00005 0.00000 -0.00162 -0.00163 2.10878 A34 1.90454 0.00141 0.00000 -0.00176 -0.00177 1.90277 A35 2.34217 0.00150 0.00000 0.01258 0.01256 2.35472 A36 2.03639 -0.00291 0.00000 -0.01069 -0.01071 2.02568 A37 1.70656 0.00021 0.00000 0.01798 0.01789 1.72445 A38 1.87890 0.00002 0.00000 -0.00071 -0.00067 1.87823 A39 1.58120 -0.00085 0.00000 -0.02037 -0.02032 1.56088 A40 1.86833 0.00000 0.00000 -0.00057 -0.00055 1.86778 A41 2.11188 -0.00036 0.00000 -0.00554 -0.00544 2.10644 A42 2.19139 0.00069 0.00000 0.00888 0.00876 2.20015 A43 1.86539 0.00055 0.00000 0.00627 0.00624 1.87163 A44 1.70961 0.00033 0.00000 0.01957 0.01950 1.72911 A45 1.58854 -0.00108 0.00000 -0.00084 -0.00080 1.58774 A46 1.86629 0.00011 0.00000 0.00175 0.00164 1.86793 A47 2.20366 0.00013 0.00000 -0.01055 -0.01060 2.19305 A48 2.10238 -0.00009 0.00000 -0.00270 -0.00284 2.09954 A49 1.90411 -0.00135 0.00000 -0.00198 -0.00191 1.90219 A50 2.35709 -0.00034 0.00000 -0.00344 -0.00348 2.35362 A51 2.02196 0.00169 0.00000 0.00545 0.00541 2.02737 A52 1.88077 -0.00016 0.00000 0.00297 0.00294 1.88371 A53 1.10227 0.00086 0.00000 0.01266 0.01258 1.11486 D1 0.59296 -0.00034 0.00000 0.00476 0.00476 0.59772 D2 -2.90645 -0.00028 0.00000 -0.01902 -0.01904 -2.92549 D3 -1.20066 0.00011 0.00000 0.00353 0.00356 -1.19710 D4 -1.62770 0.00010 0.00000 -0.00359 -0.00359 -1.63129 D5 -2.71077 -0.00054 0.00000 0.00258 0.00258 -2.70819 D6 0.07301 -0.00048 0.00000 -0.02120 -0.02122 0.05179 D7 1.77880 -0.00008 0.00000 0.00135 0.00138 1.78018 D8 1.35176 -0.00009 0.00000 -0.00577 -0.00577 1.34599 D9 0.01257 -0.00027 0.00000 -0.00128 -0.00129 0.01128 D10 2.97596 -0.00017 0.00000 0.00242 0.00241 2.97837 D11 -2.96790 -0.00009 0.00000 0.00119 0.00119 -2.96670 D12 -0.00451 0.00001 0.00000 0.00490 0.00490 0.00039 D13 -0.56987 0.00026 0.00000 -0.00254 -0.00254 -0.57240 D14 1.51781 0.00058 0.00000 0.01041 0.01042 1.52824 D15 -2.74954 0.00051 0.00000 0.00924 0.00925 -2.74029 D16 2.91464 0.00017 0.00000 0.01892 0.01887 2.93351 D17 -1.28087 0.00050 0.00000 0.03186 0.03183 -1.24904 D18 0.73497 0.00042 0.00000 0.03070 0.03066 0.76563 D19 1.14195 0.00004 0.00000 0.00074 0.00072 1.14268 D20 -3.05356 0.00037 0.00000 0.01368 0.01369 -3.03987 D21 -1.03772 0.00030 0.00000 0.01252 0.01251 -1.02521 D22 1.22647 0.00005 0.00000 0.00181 0.00182 1.22828 D23 -2.96904 0.00038 0.00000 0.01476 0.01478 -2.95426 D24 -0.95320 0.00030 0.00000 0.01359 0.01360 -0.93960 D25 2.97536 0.00033 0.00000 0.00708 0.00715 2.98251 D26 1.04275 0.00024 0.00000 0.00084 0.00084 1.04359 D27 -1.18866 -0.00016 0.00000 -0.00020 -0.00025 -1.18891 D28 0.86732 0.00042 0.00000 0.00857 0.00866 0.87598 D29 -1.06529 0.00034 0.00000 0.00233 0.00235 -1.06294 D30 2.98649 -0.00006 0.00000 0.00129 0.00126 2.98775 D31 -1.19438 0.00047 0.00000 0.01027 0.01038 -1.18400 D32 -3.12699 0.00038 0.00000 0.00403 0.00407 -3.12292 D33 0.92479 -0.00002 0.00000 0.00299 0.00297 0.92776 D34 1.93052 -0.00013 0.00000 0.00028 0.00024 1.93076 D35 -0.18905 -0.00003 0.00000 0.00055 0.00051 -0.18854 D36 -2.20219 -0.00013 0.00000 -0.00241 -0.00252 -2.20472 D37 -0.00595 0.00009 0.00000 -0.00345 -0.00346 -0.00941 D38 2.06394 0.00032 0.00000 0.01010 0.01011 2.07405 D39 -2.18570 0.00010 0.00000 0.00797 0.00796 -2.17774 D40 -2.07931 -0.00011 0.00000 -0.01455 -0.01458 -2.09388 D41 -0.00942 0.00012 0.00000 -0.00100 -0.00101 -0.01042 D42 2.02413 -0.00009 0.00000 -0.00313 -0.00316 2.02097 D43 2.17104 0.00007 0.00000 -0.01247 -0.01247 2.15857 D44 -2.04225 0.00030 0.00000 0.00108 0.00110 -2.04115 D45 -0.00870 0.00009 0.00000 -0.00105 -0.00106 -0.00976 D46 0.58462 -0.00043 0.00000 0.00690 0.00690 0.59153 D47 -2.94170 0.00003 0.00000 -0.00888 -0.00888 -2.95058 D48 -1.15679 0.00031 0.00000 0.00680 0.00679 -1.15000 D49 -1.50337 -0.00078 0.00000 -0.00705 -0.00705 -1.51042 D50 1.25349 -0.00032 0.00000 -0.02282 -0.02283 1.23066 D51 3.03840 -0.00004 0.00000 -0.00714 -0.00716 3.03123 D52 2.76336 -0.00067 0.00000 -0.00594 -0.00593 2.75744 D53 -0.76296 -0.00021 0.00000 -0.02172 -0.02171 -0.78467 D54 1.02195 0.00008 0.00000 -0.00603 -0.00604 1.01591 D55 -0.61379 0.00065 0.00000 -0.00440 -0.00441 -0.61820 D56 2.70716 0.00056 0.00000 -0.00851 -0.00851 2.69865 D57 2.93113 0.00012 0.00000 0.01230 0.01229 2.94342 D58 -0.03110 0.00003 0.00000 0.00819 0.00818 -0.02291 D59 1.20554 -0.00031 0.00000 -0.00556 -0.00556 1.19997 D60 -1.75669 -0.00041 0.00000 -0.00967 -0.00967 -1.76636 D61 1.07250 0.00001 0.00000 -0.00049 -0.00045 1.07205 D62 -0.85552 -0.00038 0.00000 -0.01138 -0.01146 -0.86698 D63 -2.96660 -0.00014 0.00000 -0.01054 -0.01056 -2.97716 D64 -1.03649 -0.00003 0.00000 0.00276 0.00280 -1.03369 D65 -2.96451 -0.00043 0.00000 -0.00814 -0.00820 -2.97271 D66 1.20759 -0.00018 0.00000 -0.00730 -0.00731 1.20029 D67 3.12995 0.00007 0.00000 0.00165 0.00169 3.13163 D68 1.20193 -0.00032 0.00000 -0.00925 -0.00932 1.19261 D69 -0.90915 -0.00007 0.00000 -0.00841 -0.00843 -0.91758 D70 -1.91446 -0.00043 0.00000 -0.01484 -0.01491 -1.92937 D71 0.02676 -0.00033 0.00000 -0.00889 -0.00887 0.01789 D72 2.70345 0.00052 0.00000 -0.00075 -0.00077 2.70268 D73 1.24205 -0.00054 0.00000 -0.02542 -0.02550 1.21655 D74 -3.09991 -0.00044 0.00000 -0.01947 -0.01946 -3.11938 D75 -0.42323 0.00040 0.00000 -0.01133 -0.01136 -0.43459 D76 -0.03711 0.00031 0.00000 0.01052 0.01051 -0.02660 D77 3.09252 0.00044 0.00000 0.01921 0.01907 3.11159 D78 -0.00326 -0.00013 0.00000 -0.00170 -0.00173 -0.00499 D79 1.81353 0.00050 0.00000 0.02326 0.02321 1.83674 D80 -1.82214 0.00079 0.00000 -0.00055 -0.00052 -1.82267 D81 -1.82275 -0.00037 0.00000 -0.02136 -0.02134 -1.84409 D82 -0.00596 0.00026 0.00000 0.00360 0.00360 -0.00236 D83 2.64155 0.00055 0.00000 -0.02020 -0.02013 2.62142 D84 1.81083 -0.00089 0.00000 -0.02487 -0.02494 1.78589 D85 -2.65557 -0.00026 0.00000 0.00009 0.00000 -2.65557 D86 -0.00806 0.00003 0.00000 -0.02372 -0.02373 -0.03179 D87 1.73570 -0.00032 0.00000 0.00801 0.00805 1.74376 D88 -1.96082 0.00042 0.00000 0.01403 0.01410 -1.94672 D89 1.91061 0.00072 0.00000 0.01736 0.01744 1.92805 D90 -1.23987 0.00067 0.00000 0.02116 0.02121 -1.21866 D91 -0.01667 -0.00003 0.00000 0.00277 0.00276 -0.01391 D92 3.11603 -0.00008 0.00000 0.00656 0.00653 3.12256 D93 -2.69866 -0.00038 0.00000 0.02769 0.02771 -2.67095 D94 0.43404 -0.00043 0.00000 0.03149 0.03148 0.46552 D95 0.03336 -0.00019 0.00000 -0.00826 -0.00826 0.02511 D96 -3.10125 -0.00014 0.00000 -0.01120 -0.01119 -3.11244 Item Value Threshold Converged? Maximum Force 0.035794 0.000450 NO RMS Force 0.003105 0.000300 NO Maximum Displacement 0.053137 0.001800 NO RMS Displacement 0.009455 0.001200 NO Predicted change in Energy=-8.751262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595358 1.169766 0.413169 2 6 0 -0.252972 1.141312 0.037465 3 6 0 0.607486 2.331522 0.281571 4 6 0 -0.140466 3.653114 0.174546 5 6 0 -1.583225 3.493349 -0.166006 6 6 0 -2.280843 2.384394 0.315337 7 1 0 -0.089702 4.185189 1.165588 8 1 0 0.365250 4.323475 -0.571934 9 1 0 1.027643 2.233023 1.321783 10 1 0 1.487290 2.325186 -0.417284 11 1 0 0.273713 0.182968 -0.098092 12 1 0 -2.139869 0.239322 0.628104 13 1 0 -3.370844 2.420804 0.452751 14 1 0 -2.117814 4.418401 -0.437011 15 6 0 0.619095 1.682142 -2.594060 16 6 0 -0.752660 1.456224 -2.065505 17 6 0 -1.438846 2.683154 -2.161629 18 6 0 -0.489367 3.668814 -2.746937 19 8 0 0.747841 3.033723 -2.975604 20 8 0 1.602551 0.982365 -2.762039 21 8 0 -0.554897 4.845986 -3.057789 22 1 0 -1.205264 0.461997 -2.095587 23 1 0 -2.516311 2.801241 -2.307566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394261 0.000000 3 C 2.493896 1.488817 0.000000 4 C 2.888022 2.518055 1.522332 0.000000 5 C 2.394708 2.709807 2.519798 1.490991 0.000000 6 C 1.398135 2.394729 2.889010 2.492125 1.395759 7 H 3.453391 3.250309 2.168788 1.125986 2.117167 8 H 3.841913 3.298444 2.180603 1.123551 2.156489 9 H 2.972580 2.116904 1.126177 2.167323 3.258615 10 H 3.395197 2.153338 1.123607 2.182486 3.294816 11 H 2.174531 1.101905 2.207222 3.505394 3.796242 12 H 1.099280 2.173205 3.470641 3.982123 3.395461 13 H 2.172329 3.395686 3.983012 3.468620 2.174578 14 H 3.398440 3.800273 3.506948 2.206710 1.102248 15 C 3.769583 2.824521 2.948064 3.482361 3.745148 16 C 2.633633 2.184340 2.850423 3.196707 2.906512 17 C 2.990723 2.935914 3.206299 2.843296 2.158651 18 C 4.177885 3.767897 3.487593 2.942286 2.808651 19 O 4.522024 3.696138 3.334963 3.331093 3.679534 20 O 4.510398 3.362358 3.474758 4.335268 4.815974 21 O 5.161851 4.836980 4.338778 3.470258 3.354027 22 H 2.635710 2.432743 3.525913 4.058390 3.613203 23 H 3.303372 3.657491 4.084407 3.539945 2.436379 6 7 8 9 10 6 C 0.000000 7 H 2.960893 0.000000 8 H 3.398396 1.801413 0.000000 9 H 3.461492 2.254730 2.897399 0.000000 10 H 3.839149 2.907232 2.296965 1.801145 0.000000 11 H 3.397492 4.212687 4.168537 2.605222 2.482690 12 H 2.172333 4.479056 4.939233 3.806464 4.312766 13 H 1.099232 3.793031 4.316079 4.487445 4.936351 14 H 2.174809 2.595370 2.488538 4.214633 4.168778 15 C 4.167419 4.571934 3.336175 3.975450 2.430148 16 C 2.977456 4.280972 3.420761 3.904692 2.913607 17 C 2.633169 3.891873 2.910764 4.291894 3.425369 18 C 3.773147 3.966639 2.426848 4.573544 3.337633 19 O 4.519386 4.379135 2.754535 4.380291 2.755687 20 O 5.149434 5.343038 4.182164 4.309556 2.704502 21 O 4.518440 4.299997 2.701696 5.339725 4.182969 22 H 3.265736 5.073647 4.438360 4.449812 3.679405 23 H 2.666238 4.457190 3.692291 5.104377 4.452933 11 12 13 14 15 11 H 0.000000 12 H 2.521094 0.000000 13 H 4.312091 2.510958 0.000000 14 H 4.875773 4.312733 2.520348 0.000000 15 C 2.932008 4.480620 5.074277 4.430648 0.000000 16 C 2.558386 3.265077 3.758578 3.645563 1.487320 17 C 3.666330 3.774436 3.261353 2.538974 2.328979 18 C 4.444074 5.086893 4.483128 2.923949 2.280115 19 O 4.078196 5.397617 5.393779 4.071089 1.410292 20 O 3.082444 5.104008 6.094148 5.572542 1.218643 21 O 5.584814 6.108953 5.112236 3.081236 3.406349 22 H 2.501043 2.888177 3.875653 4.385973 2.250670 23 H 4.418299 3.914499 2.914500 2.504593 3.341442 16 17 18 19 20 16 C 0.000000 17 C 1.409060 0.000000 18 C 2.330070 1.488496 0.000000 19 O 2.359722 2.359461 1.409367 0.000000 20 O 2.501344 3.535997 3.404902 2.232535 0.000000 21 O 3.537545 2.502461 1.219286 2.233423 4.435045 22 H 1.092814 2.234382 3.349692 3.347062 2.932365 23 H 2.231172 1.093697 2.248162 3.339912 4.525470 21 22 23 21 O 0.000000 22 H 4.535214 0.000000 23 H 2.931034 2.689952 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 -2.306074 -0.686212 -0.663778 2 6 0 -1.380507 -1.348954 0.141245 3 6 0 -0.975858 -0.753988 1.444645 4 6 0 -0.962639 0.768274 1.438679 5 6 0 -1.345253 1.360575 0.124966 6 6 0 -2.293519 0.711862 -0.667565 7 1 0 -1.700855 1.144988 2.200891 8 1 0 0.045544 1.146769 1.759106 9 1 0 -1.713100 -1.109644 2.218117 10 1 0 0.027818 -1.150127 1.758018 11 1 0 -1.211271 -2.432122 0.030332 12 1 0 -2.918613 -1.239099 -1.390089 13 1 0 -2.896300 1.271752 -1.396598 14 1 0 -1.169984 2.443459 0.017294 15 6 0 1.410973 -1.148622 -0.240106 16 6 0 0.289620 -0.701587 -1.108927 17 6 0 0.302755 0.707410 -1.106789 18 6 0 1.431005 1.131395 -0.233342 19 8 0 2.063502 -0.015243 0.287700 20 8 0 1.863938 -2.230189 0.091748 21 8 0 1.900752 2.204685 0.104361 22 1 0 -0.080314 -1.340199 -1.914882 23 1 0 -0.031486 1.349283 -1.926822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2180514 0.8836307 0.6781242 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 470.7380324457 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000048 -0.000462 0.001602 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503048753684E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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 0.000067732 0.001332370 0.000575951 2 6 -0.001421746 -0.000101425 -0.001262379 3 6 -0.000257829 0.000126777 0.000184848 4 6 -0.000562303 -0.000368158 -0.000674448 5 6 -0.000390882 -0.000178619 0.000919559 6 6 0.000936862 -0.000786675 -0.000793943 7 1 0.000050560 0.000256405 -0.000018274 8 1 -0.000006121 -0.000043591 -0.000210515 9 1 0.000303434 -0.000253309 -0.000002970 10 1 0.000001447 0.000216491 -0.000277074 11 1 0.000049877 -0.000159248 0.000824702 12 1 -0.000084824 -0.000040809 -0.000163960 13 1 -0.000031551 -0.000018631 -0.000038773 14 1 -0.000145888 0.000046597 0.000389391 15 6 -0.003067024 0.002149979 0.000618873 16 6 0.000924449 -0.000868936 0.000002286 17 6 -0.000975460 0.000152383 0.000096067 18 6 0.000477233 -0.002409564 0.000337384 19 8 0.000038936 0.000109633 -0.000404251 20 8 0.003459269 -0.002458376 -0.000411960 21 8 -0.000121790 0.002587235 -0.000521690 22 1 0.000291163 0.000368485 -0.000141564 23 1 0.000464456 0.000340984 0.000972740 ------------------------------------------------------------------- Cartesian Forces: Max 0.003459269 RMS 0.000942117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004260112 RMS 0.000432496 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06611 -0.00484 0.00422 0.00760 0.00952 Eigenvalues --- 0.01160 0.01384 0.01630 0.01929 0.02026 Eigenvalues --- 0.02275 0.02473 0.02768 0.03347 0.03581 Eigenvalues --- 0.03807 0.04018 0.04081 0.04206 0.04436 Eigenvalues --- 0.04601 0.04755 0.05326 0.06595 0.07678 Eigenvalues --- 0.08340 0.08789 0.09286 0.10502 0.11071 Eigenvalues --- 0.11221 0.11243 0.12303 0.12492 0.15018 Eigenvalues --- 0.15310 0.16394 0.18019 0.19769 0.27446 Eigenvalues --- 0.31809 0.32568 0.35001 0.38014 0.38382 Eigenvalues --- 0.39046 0.39205 0.39978 0.40385 0.40813 Eigenvalues --- 0.41524 0.41640 0.42435 0.44497 0.46487 Eigenvalues --- 0.49344 0.51297 0.54058 0.60102 0.64040 Eigenvalues --- 0.69432 0.77105 0.845551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D94 D93 1 0.55618 0.36286 0.28151 -0.18992 -0.17049 D83 D55 D56 D46 R21 1 0.17042 0.14892 0.14504 -0.14365 -0.12879 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05476 -0.10819 0.00014 -0.06611 2 R2 -0.03802 0.07540 -0.00149 -0.00484 3 R3 -0.00642 0.00415 0.00025 0.00422 4 R4 0.05042 -0.01420 0.00014 0.00760 5 R5 -0.00309 -0.00325 -0.00008 0.00952 6 R6 -0.18393 0.36286 -0.00003 0.01160 7 R7 0.17016 0.28151 0.00026 0.01384 8 R8 0.04588 0.01431 0.00036 0.01630 9 R9 -0.00814 0.00987 -0.00005 0.01929 10 R10 -0.00667 0.00204 0.00009 0.02026 11 R11 0.05083 -0.02300 0.00013 0.02275 12 R12 -0.00810 0.01059 -0.00010 0.02473 13 R13 -0.00665 0.00350 0.00022 0.02768 14 R14 0.05579 -0.12314 0.00025 0.03347 15 R15 -0.00318 0.00107 0.00015 0.03581 16 R16 -0.23649 0.55618 0.00005 0.03807 17 R17 -0.00640 0.00401 0.00016 0.04018 18 R18 0.03721 0.02676 -0.00002 0.04081 19 R19 -0.00833 -0.00062 0.00007 0.04206 20 R20 -0.06570 -0.05737 -0.00012 0.04436 21 R21 0.05085 -0.12879 -0.00015 0.04601 22 R22 0.00031 -0.02080 0.00020 0.04755 23 R23 0.03732 0.01267 0.00025 0.05326 24 R24 -0.00060 -0.02621 0.00023 0.06595 25 R25 -0.00782 0.00997 -0.00006 0.07678 26 R26 -0.07256 0.07001 -0.00038 0.08340 27 A1 -0.01741 0.02233 0.00002 0.08789 28 A2 0.00310 0.01230 -0.00007 0.09286 29 A3 0.01782 -0.03533 0.00019 0.10502 30 A4 -0.04790 0.02492 -0.00010 0.11071 31 A5 -0.01029 0.00390 0.00006 0.11221 32 A6 0.07753 -0.00341 -0.00013 0.11243 33 A7 0.08754 0.02041 -0.00003 0.12303 34 A8 -0.00964 0.01395 -0.00005 0.12492 35 A9 0.07543 -0.05523 0.00058 0.15018 36 A10 0.05734 -0.09390 0.00003 0.15310 37 A11 0.03010 -0.05844 -0.00078 0.16394 38 A12 0.03094 -0.04363 0.00077 0.18019 39 A13 -0.02944 0.01286 0.00086 0.19769 40 A14 0.00495 -0.02063 -0.00019 0.27446 41 A15 0.00556 0.01244 0.00015 0.31809 42 A16 0.00803 -0.02936 0.00037 0.32568 43 A17 0.01097 0.02345 0.00031 0.35001 44 A18 0.00175 -0.00177 0.00033 0.38014 45 A19 -0.02833 0.00728 -0.00039 0.38382 46 A20 0.00766 -0.02636 0.00001 0.39046 47 A21 0.01075 0.02869 0.00001 0.39205 48 A22 0.00486 -0.02887 0.00010 0.39978 49 A23 0.00498 0.01669 0.00013 0.40385 50 A24 0.00182 -0.00037 -0.00004 0.40813 51 A25 -0.05035 0.05502 0.00012 0.41524 52 A26 -0.00999 0.00342 0.00053 0.41640 53 A27 0.08485 -0.10622 -0.00007 0.42435 54 A28 -0.01252 0.00840 -0.00019 0.44497 55 A29 0.08055 -0.04177 -0.00021 0.46487 56 A30 0.01354 -0.01716 0.00054 0.49344 57 A31 -0.01565 0.01415 0.00073 0.51297 58 A32 0.01722 -0.03465 0.00094 0.54058 59 A33 0.00242 0.02166 -0.00075 0.60102 60 A34 -0.00452 -0.00647 0.00029 0.64040 61 A35 -0.00664 0.01239 -0.00136 0.69432 62 A36 0.01106 -0.00610 0.00205 0.77105 63 A37 0.00113 -0.04227 0.00424 0.84555 64 A38 -0.00408 -0.00881 0.000001000.00000 65 A39 0.18033 -0.01808 0.000001000.00000 66 A40 -0.00729 0.01108 0.000001000.00000 67 A41 -0.02787 -0.01188 0.000001000.00000 68 A42 -0.06033 0.03281 0.000001000.00000 69 A43 0.00709 -0.01510 0.000001000.00000 70 A44 -0.00736 -0.02378 0.000001000.00000 71 A45 0.17842 -0.11844 0.000001000.00000 72 A46 -0.01007 0.02522 0.000001000.00000 73 A47 -0.06234 0.06109 0.000001000.00000 74 A48 -0.02898 -0.00142 0.000001000.00000 75 A49 -0.00301 -0.01193 0.000001000.00000 76 A50 0.00244 0.00634 0.000001000.00000 77 A51 0.00051 0.00551 0.000001000.00000 78 A52 0.02490 -0.01739 0.000001000.00000 79 A53 -0.16269 0.05402 0.000001000.00000 80 D1 0.17752 -0.09580 0.000001000.00000 81 D2 -0.02932 0.03631 0.000001000.00000 82 D3 0.05170 -0.03367 0.000001000.00000 83 D4 0.06862 -0.00404 0.000001000.00000 84 D5 0.20328 -0.10397 0.000001000.00000 85 D6 -0.00356 0.02813 0.000001000.00000 86 D7 0.07746 -0.04185 0.000001000.00000 87 D8 0.09438 -0.01222 0.000001000.00000 88 D9 -0.00142 -0.03145 0.000001000.00000 89 D10 0.02426 -0.02173 0.000001000.00000 90 D11 -0.02565 -0.02794 0.000001000.00000 91 D12 0.00004 -0.01822 0.000001000.00000 92 D13 -0.16544 0.09473 0.000001000.00000 93 D14 -0.17011 0.05173 0.000001000.00000 94 D15 -0.16238 0.04462 0.000001000.00000 95 D16 0.03165 -0.02909 0.000001000.00000 96 D17 0.02698 -0.07209 0.000001000.00000 97 D18 0.03471 -0.07920 0.000001000.00000 98 D19 -0.04096 0.06394 0.000001000.00000 99 D20 -0.04563 0.02094 0.000001000.00000 100 D21 -0.03791 0.01383 0.000001000.00000 101 D22 -0.03714 0.07536 0.000001000.00000 102 D23 -0.04181 0.03236 0.000001000.00000 103 D24 -0.03408 0.02525 0.000001000.00000 104 D25 -0.02945 -0.00713 0.000001000.00000 105 D26 -0.02079 0.00027 0.000001000.00000 106 D27 -0.02615 -0.02580 0.000001000.00000 107 D28 -0.00910 -0.02378 0.000001000.00000 108 D29 -0.00044 -0.01638 0.000001000.00000 109 D30 -0.00580 -0.04245 0.000001000.00000 110 D31 -0.02414 -0.01036 0.000001000.00000 111 D32 -0.01548 -0.00296 0.000001000.00000 112 D33 -0.02083 -0.02902 0.000001000.00000 113 D34 0.01123 -0.02047 0.000001000.00000 114 D35 -0.01264 -0.04090 0.000001000.00000 115 D36 -0.03301 -0.01043 0.000001000.00000 116 D37 0.00108 0.02832 0.000001000.00000 117 D38 -0.00562 -0.02178 0.000001000.00000 118 D39 0.00711 -0.02124 0.000001000.00000 119 D40 0.00807 0.06651 0.000001000.00000 120 D41 0.00137 0.01641 0.000001000.00000 121 D42 0.01410 0.01694 0.000001000.00000 122 D43 -0.00490 0.07246 0.000001000.00000 123 D44 -0.01160 0.02236 0.000001000.00000 124 D45 0.00113 0.02289 0.000001000.00000 125 D46 0.16110 -0.14365 0.000001000.00000 126 D47 -0.02926 0.03013 0.000001000.00000 127 D48 0.02920 -0.04609 0.000001000.00000 128 D49 0.16558 -0.09535 0.000001000.00000 129 D50 -0.02479 0.07843 0.000001000.00000 130 D51 0.03368 0.00220 0.000001000.00000 131 D52 0.15812 -0.08747 0.000001000.00000 132 D53 -0.03224 0.08632 0.000001000.00000 133 D54 0.02622 0.01009 0.000001000.00000 134 D55 -0.17306 0.14892 0.000001000.00000 135 D56 -0.20039 0.14504 0.000001000.00000 136 D57 0.02659 -0.03292 0.000001000.00000 137 D58 -0.00074 -0.03679 0.000001000.00000 138 D59 -0.03644 0.01136 0.000001000.00000 139 D60 -0.06377 0.00748 0.000001000.00000 140 D61 -0.01062 0.04404 0.000001000.00000 141 D62 0.00116 0.03040 0.000001000.00000 142 D63 -0.00346 0.05783 0.000001000.00000 143 D64 0.00612 0.01642 0.000001000.00000 144 D65 0.01790 0.00278 0.000001000.00000 145 D66 0.01328 0.03021 0.000001000.00000 146 D67 0.00292 0.01753 0.000001000.00000 147 D68 0.01471 0.00389 0.000001000.00000 148 D69 0.01009 0.03132 0.000001000.00000 149 D70 0.00449 0.00576 0.000001000.00000 150 D71 -0.00160 -0.01711 0.000001000.00000 151 D72 -0.20341 0.05522 0.000001000.00000 152 D73 0.03438 0.06059 0.000001000.00000 153 D74 0.02829 0.03772 0.000001000.00000 154 D75 -0.17352 0.11005 0.000001000.00000 155 D76 0.00038 0.01903 0.000001000.00000 156 D77 -0.02323 -0.02413 0.000001000.00000 157 D78 0.00773 -0.01523 0.000001000.00000 158 D79 -0.00177 -0.03775 0.000001000.00000 159 D80 -0.20391 0.12389 0.000001000.00000 160 D81 0.01113 0.03130 0.000001000.00000 161 D82 0.00163 0.00878 0.000001000.00000 162 D83 -0.20051 0.17042 0.000001000.00000 163 D84 0.21475 -0.03046 0.000001000.00000 164 D85 0.20525 -0.05298 0.000001000.00000 165 D86 0.00311 0.10866 0.000001000.00000 166 D87 0.10704 -0.06129 0.000001000.00000 167 D88 -0.11858 0.01617 0.000001000.00000 168 D89 0.00076 -0.01597 0.000001000.00000 169 D90 -0.01465 -0.03540 0.000001000.00000 170 D91 -0.00114 0.00238 0.000001000.00000 171 D92 -0.01654 -0.01704 0.000001000.00000 172 D93 0.20028 -0.17049 0.000001000.00000 173 D94 0.18487 -0.18992 0.000001000.00000 174 D95 0.00065 -0.01353 0.000001000.00000 175 D96 0.01281 0.00180 0.000001000.00000 RFO step: Lambda0=2.924162377D-07 Lambda=-5.26655206D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.04297924 RMS(Int)= 0.00129433 Iteration 2 RMS(Cart)= 0.00142272 RMS(Int)= 0.00045522 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00045522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63477 -0.00023 0.00000 -0.01350 -0.01344 2.62133 R2 2.64209 -0.00086 0.00000 -0.00053 -0.00069 2.64140 R3 2.07734 0.00004 0.00000 0.00156 0.00156 2.07890 R4 2.81346 -0.00002 0.00000 0.00416 0.00406 2.81752 R5 2.08230 0.00006 0.00000 0.00126 0.00126 2.08355 R6 4.12780 -0.00035 0.00000 -0.04650 -0.04654 4.08126 R7 4.59722 -0.00020 0.00000 -0.18317 -0.18337 4.41385 R8 2.87679 -0.00010 0.00000 -0.00258 -0.00227 2.87452 R9 2.12817 0.00013 0.00000 -0.00094 -0.00094 2.12722 R10 2.12331 0.00017 0.00000 0.00417 0.00417 2.12748 R11 2.81757 -0.00070 0.00000 -0.00644 -0.00609 2.81148 R12 2.12780 0.00011 0.00000 -0.00014 -0.00014 2.12767 R13 2.12320 0.00011 0.00000 0.00442 0.00442 2.12762 R14 2.63760 -0.00052 0.00000 -0.02105 -0.02126 2.61635 R15 2.08295 0.00001 0.00000 0.00066 0.00066 2.08361 R16 4.07926 -0.00031 0.00000 0.10246 0.10249 4.18175 R17 2.07725 0.00003 0.00000 0.00141 0.00141 2.07866 R18 2.81063 0.00022 0.00000 0.00360 0.00367 2.81429 R19 2.66506 0.00033 0.00000 -0.00122 -0.00157 2.66349 R20 2.30290 0.00426 0.00000 0.03984 0.03984 2.34274 R21 2.66274 0.00047 0.00000 -0.00255 -0.00230 2.66043 R22 2.06512 -0.00031 0.00000 -0.00479 -0.00454 2.06058 R23 2.81285 0.00049 0.00000 0.00153 0.00170 2.81455 R24 2.06679 -0.00055 0.00000 -0.00638 -0.00638 2.06040 R25 2.66332 0.00029 0.00000 0.00188 0.00158 2.66490 R26 2.30412 0.00264 0.00000 0.00767 0.00767 2.31179 A1 2.06113 0.00018 0.00000 0.00443 0.00442 2.06554 A2 2.10868 -0.00009 0.00000 -0.00290 -0.00293 2.10574 A3 2.10151 -0.00009 0.00000 -0.00435 -0.00445 2.09705 A4 2.08972 -0.00020 0.00000 0.01078 0.01039 2.10012 A5 2.10725 0.00007 0.00000 -0.01219 -0.01387 2.09338 A6 1.60704 0.00026 0.00000 0.02375 0.02406 1.63110 A7 1.43547 0.00031 0.00000 0.01226 0.01295 1.44842 A8 2.02551 0.00006 0.00000 -0.01976 -0.01946 2.00605 A9 1.74651 -0.00019 0.00000 -0.02371 -0.02375 1.72275 A10 2.20586 -0.00024 0.00000 -0.00599 -0.00661 2.19925 A11 1.68735 0.00009 0.00000 0.05716 0.05719 1.74453 A12 1.40644 0.00011 0.00000 0.04392 0.04400 1.45044 A13 1.98071 -0.00010 0.00000 0.00090 0.00041 1.98112 A14 1.87250 0.00005 0.00000 0.00868 0.00858 1.88108 A15 1.92416 0.00000 0.00000 -0.00411 -0.00410 1.92006 A16 1.90093 -0.00001 0.00000 0.02098 0.02098 1.92191 A17 1.92397 0.00009 0.00000 -0.01861 -0.01849 1.90549 A18 1.85654 -0.00003 0.00000 -0.00709 -0.00700 1.84954 A19 1.98063 0.00009 0.00000 0.00078 0.00082 1.98146 A20 1.90308 -0.00008 0.00000 0.01449 0.01430 1.91738 A21 1.92147 0.00009 0.00000 -0.00823 -0.00828 1.91319 A22 1.87056 -0.00008 0.00000 0.01096 0.01082 1.88138 A23 1.92594 -0.00003 0.00000 -0.01193 -0.01204 1.91390 A24 1.85723 0.00000 0.00000 -0.00549 -0.00537 1.85186 A25 2.08290 0.00010 0.00000 0.02473 0.02375 2.10665 A26 2.02143 -0.00008 0.00000 -0.00705 -0.00634 2.01509 A27 1.75855 -0.00036 0.00000 -0.05673 -0.05593 1.70262 A28 2.10502 0.00004 0.00000 -0.00856 -0.00860 2.09642 A29 1.62487 0.00004 0.00000 -0.01532 -0.01494 1.60993 A30 1.69122 0.00017 0.00000 0.04930 0.04899 1.74021 A31 2.05931 0.00017 0.00000 0.00326 0.00296 2.06227 A32 2.10157 -0.00008 0.00000 -0.00167 -0.00158 2.09998 A33 2.10878 -0.00006 0.00000 0.00167 0.00168 2.11047 A34 1.90277 -0.00014 0.00000 -0.00005 -0.00043 1.90235 A35 2.35472 0.00000 0.00000 -0.00708 -0.00696 2.34776 A36 2.02568 0.00014 0.00000 0.00719 0.00731 2.03299 A37 1.72445 0.00015 0.00000 0.06660 0.06623 1.79068 A38 1.87823 -0.00039 0.00000 -0.00824 -0.00836 1.86987 A39 1.56088 0.00014 0.00000 -0.07524 -0.07465 1.48623 A40 1.86778 0.00024 0.00000 0.00163 0.00129 1.86907 A41 2.10644 -0.00007 0.00000 -0.00932 -0.00788 2.09856 A42 2.20015 -0.00012 0.00000 0.02119 0.01964 2.21979 A43 1.87163 0.00022 0.00000 0.00521 0.00448 1.87611 A44 1.72911 0.00024 0.00000 0.07146 0.07097 1.80009 A45 1.58774 -0.00050 0.00000 -0.06662 -0.06628 1.52146 A46 1.86793 -0.00025 0.00000 -0.00111 -0.00166 1.86627 A47 2.19305 0.00014 0.00000 0.00385 0.00320 2.19625 A48 2.09954 0.00017 0.00000 -0.00202 -0.00077 2.09877 A49 1.90219 0.00005 0.00000 0.00164 0.00140 1.90359 A50 2.35362 -0.00006 0.00000 0.00063 0.00064 2.35425 A51 2.02737 0.00001 0.00000 -0.00217 -0.00216 2.02521 A52 1.88371 0.00010 0.00000 -0.00013 -0.00111 1.88260 A53 1.11486 -0.00008 0.00000 0.05675 0.05667 1.17153 D1 0.59772 -0.00007 0.00000 -0.02045 -0.02052 0.57720 D2 -2.92549 -0.00024 0.00000 -0.08854 -0.08835 -3.01384 D3 -1.19710 0.00003 0.00000 -0.00878 -0.00911 -1.20621 D4 -1.63129 0.00007 0.00000 -0.02383 -0.02379 -1.65508 D5 -2.70819 -0.00013 0.00000 -0.04026 -0.04020 -2.74839 D6 0.05179 -0.00030 0.00000 -0.10834 -0.10803 -0.05624 D7 1.78018 -0.00003 0.00000 -0.02858 -0.02879 1.75139 D8 1.34599 0.00001 0.00000 -0.04363 -0.04347 1.30252 D9 0.01128 -0.00022 0.00000 -0.02693 -0.02659 -0.01531 D10 2.97837 -0.00005 0.00000 -0.00587 -0.00560 2.97277 D11 -2.96670 -0.00015 0.00000 -0.00735 -0.00716 -2.97386 D12 0.00039 0.00001 0.00000 0.01371 0.01383 0.01422 D13 -0.57240 0.00015 0.00000 0.03203 0.03198 -0.54043 D14 1.52824 0.00011 0.00000 0.06480 0.06471 1.59295 D15 -2.74029 0.00010 0.00000 0.05909 0.05903 -2.68126 D16 2.93351 0.00031 0.00000 0.09581 0.09581 3.02932 D17 -1.24904 0.00027 0.00000 0.12858 0.12855 -1.12049 D18 0.76563 0.00026 0.00000 0.12287 0.12286 0.88849 D19 1.14268 0.00030 0.00000 0.04862 0.04860 1.19128 D20 -3.03987 0.00026 0.00000 0.08139 0.08134 -2.95853 D21 -1.02521 0.00025 0.00000 0.07567 0.07565 -0.94955 D22 1.22828 0.00025 0.00000 0.05492 0.05509 1.28338 D23 -2.95426 0.00021 0.00000 0.08769 0.08783 -2.86643 D24 -0.93960 0.00020 0.00000 0.08197 0.08214 -0.85745 D25 2.98251 -0.00009 0.00000 0.02379 0.02413 3.00664 D26 1.04359 -0.00029 0.00000 -0.00225 -0.00189 1.04170 D27 -1.18891 -0.00013 0.00000 0.00661 0.00552 -1.18339 D28 0.87598 0.00008 0.00000 0.01082 0.01183 0.88781 D29 -1.06294 -0.00012 0.00000 -0.01523 -0.01419 -1.07713 D30 2.98775 0.00004 0.00000 -0.00637 -0.00678 2.98097 D31 -1.18400 0.00004 0.00000 0.02171 0.02308 -1.16093 D32 -3.12292 -0.00017 0.00000 -0.00433 -0.00295 -3.12587 D33 0.92776 0.00000 0.00000 0.00452 0.00447 0.93223 D34 1.93076 0.00000 0.00000 0.01377 0.01322 1.94398 D35 -0.18854 0.00008 0.00000 -0.00780 -0.00816 -0.19670 D36 -2.20472 -0.00004 0.00000 -0.01440 -0.01518 -2.21990 D37 -0.00941 0.00014 0.00000 0.00279 0.00276 -0.00665 D38 2.07405 0.00005 0.00000 0.02718 0.02720 2.10125 D39 -2.17774 0.00005 0.00000 0.02429 0.02423 -2.15351 D40 -2.09388 0.00015 0.00000 -0.02328 -0.02334 -2.11722 D41 -0.01042 0.00005 0.00000 0.00111 0.00110 -0.00932 D42 2.02097 0.00005 0.00000 -0.00177 -0.00187 2.01910 D43 2.15857 0.00014 0.00000 -0.01640 -0.01637 2.14221 D44 -2.04115 0.00004 0.00000 0.00799 0.00807 -2.03308 D45 -0.00976 0.00005 0.00000 0.00510 0.00510 -0.00465 D46 0.59153 -0.00036 0.00000 -0.04433 -0.04465 0.54688 D47 -2.95058 -0.00020 0.00000 -0.02311 -0.02331 -2.97389 D48 -1.15000 -0.00022 0.00000 0.00084 0.00112 -1.14888 D49 -1.51042 -0.00026 0.00000 -0.07045 -0.07075 -1.58117 D50 1.23066 -0.00010 0.00000 -0.04923 -0.04941 1.18125 D51 3.03123 -0.00012 0.00000 -0.02527 -0.02498 3.00626 D52 2.75744 -0.00020 0.00000 -0.06387 -0.06409 2.69335 D53 -0.78467 -0.00003 0.00000 -0.04264 -0.04275 -0.82742 D54 1.01591 -0.00006 0.00000 -0.01869 -0.01831 0.99759 D55 -0.61820 0.00034 0.00000 0.05802 0.05819 -0.56001 D56 2.69865 0.00018 0.00000 0.03722 0.03741 2.73606 D57 2.94342 0.00020 0.00000 0.03489 0.03486 2.97828 D58 -0.02291 0.00004 0.00000 0.01409 0.01407 -0.00884 D59 1.19997 -0.00004 0.00000 -0.01222 -0.01202 1.18795 D60 -1.76636 -0.00020 0.00000 -0.03302 -0.03280 -1.79917 D61 1.07205 0.00021 0.00000 0.02063 0.02118 1.09323 D62 -0.86698 0.00031 0.00000 -0.00784 -0.00805 -0.87503 D63 -2.97716 0.00021 0.00000 -0.00095 0.00030 -2.97686 D64 -1.03369 0.00016 0.00000 0.00891 0.00853 -1.02516 D65 -2.97271 0.00026 0.00000 -0.01956 -0.02070 -2.99341 D66 1.20029 0.00016 0.00000 -0.01266 -0.01235 1.18794 D67 3.13163 0.00009 0.00000 0.01354 0.01328 -3.13828 D68 1.19261 0.00019 0.00000 -0.01493 -0.01595 1.17665 D69 -0.91758 0.00009 0.00000 -0.00804 -0.00760 -0.92518 D70 -1.92937 0.00009 0.00000 -0.06022 -0.06087 -1.99024 D71 0.01789 -0.00021 0.00000 -0.04269 -0.04260 -0.02470 D72 2.70268 -0.00015 0.00000 -0.00999 -0.01063 2.69205 D73 1.21655 0.00013 0.00000 -0.07991 -0.08026 1.13629 D74 -3.11938 -0.00017 0.00000 -0.06238 -0.06198 3.10182 D75 -0.43459 -0.00011 0.00000 -0.02968 -0.03002 -0.46461 D76 -0.02660 0.00018 0.00000 0.06629 0.06601 0.03942 D77 3.11159 0.00014 0.00000 0.08178 0.08142 -3.09017 D78 -0.00499 0.00001 0.00000 -0.00661 -0.00653 -0.01152 D79 1.83674 0.00027 0.00000 0.07523 0.07481 1.91155 D80 -1.82267 0.00042 0.00000 0.07571 0.07580 -1.74687 D81 -1.84409 -0.00010 0.00000 -0.07885 -0.07833 -1.92242 D82 -0.00236 0.00016 0.00000 0.00300 0.00301 0.00065 D83 2.62142 0.00031 0.00000 0.00347 0.00399 2.62541 D84 1.78589 -0.00019 0.00000 -0.10307 -0.10334 1.68254 D85 -2.65557 0.00007 0.00000 -0.02122 -0.02200 -2.67757 D86 -0.03179 0.00022 0.00000 -0.02074 -0.02102 -0.05281 D87 1.74376 0.00025 0.00000 0.03162 0.03244 1.77620 D88 -1.94672 0.00043 0.00000 0.06318 0.06405 -1.88267 D89 1.92805 0.00020 0.00000 0.07091 0.07099 1.99904 D90 -1.21866 0.00027 0.00000 0.09493 0.09507 -1.12359 D91 -0.01391 -0.00006 0.00000 0.03765 0.03751 0.02360 D92 3.12256 0.00001 0.00000 0.06168 0.06159 -3.09903 D93 -2.67095 -0.00020 0.00000 0.03514 0.03517 -2.63579 D94 0.46552 -0.00013 0.00000 0.05916 0.05925 0.52477 D95 0.02511 -0.00007 0.00000 -0.06434 -0.06415 -0.03905 D96 -3.11244 -0.00013 0.00000 -0.08332 -0.08315 3.08760 Item Value Threshold Converged? Maximum Force 0.004260 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.246608 0.001800 NO RMS Displacement 0.042891 0.001200 NO Predicted change in Energy=-1.661550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617529 1.166876 0.401798 2 6 0 -0.279961 1.144137 0.034960 3 6 0 0.586367 2.333969 0.273194 4 6 0 -0.163964 3.655177 0.200692 5 6 0 -1.612217 3.499875 -0.102467 6 6 0 -2.307126 2.380058 0.321776 7 1 0 -0.074304 4.200261 1.181775 8 1 0 0.315357 4.320254 -0.571029 9 1 0 1.063301 2.214639 1.285837 10 1 0 1.433339 2.348522 -0.468345 11 1 0 0.257049 0.183268 -0.028362 12 1 0 -2.166110 0.230167 0.580319 13 1 0 -3.399273 2.407508 0.449908 14 1 0 -2.152619 4.434714 -0.325550 15 6 0 0.641525 1.673682 -2.640072 16 6 0 -0.712915 1.468356 -2.055923 17 6 0 -1.395626 2.695776 -2.152684 18 6 0 -0.462978 3.661103 -2.798135 19 8 0 0.743945 2.999919 -3.106103 20 8 0 1.645399 0.959714 -2.779362 21 8 0 -0.513497 4.848755 -3.087110 22 1 0 -1.151950 0.470725 -2.024574 23 1 0 -2.473782 2.820017 -2.257269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387147 0.000000 3 C 2.497159 1.490966 0.000000 4 C 2.888761 2.519175 1.521133 0.000000 5 C 2.386879 2.709851 2.516789 1.487770 0.000000 6 C 1.397769 2.391477 2.894268 2.496744 1.384511 7 H 3.491609 3.270684 2.178314 1.125913 2.122497 8 H 3.824426 3.287756 2.175198 1.125890 2.146651 9 H 3.011010 2.124857 1.125678 2.181484 3.276830 10 H 3.385444 2.153893 1.125812 2.169410 3.276415 11 H 2.160224 1.102570 2.196566 3.504836 3.807825 12 H 1.100106 2.165714 3.477993 3.985398 3.385850 13 H 2.171656 3.390928 3.990233 3.476494 2.166091 14 H 3.390298 3.803250 3.503380 2.199854 1.102599 15 C 3.822715 2.878428 2.987664 3.555991 3.854059 16 C 2.636211 2.159712 2.803962 3.189960 2.958345 17 C 2.985323 2.904836 3.153424 2.824149 2.212888 18 C 4.218261 3.794079 3.506490 3.013703 2.934855 19 O 4.608902 3.789273 3.447893 3.491212 3.850102 20 O 4.561732 3.414884 3.511157 4.406818 4.922423 21 O 5.191107 4.850366 4.338835 3.515173 3.454671 22 H 2.566841 2.335707 3.431204 4.008574 3.616917 23 H 3.246025 3.588278 4.000500 3.474813 2.418196 6 7 8 9 10 6 C 0.000000 7 H 3.006365 0.000000 8 H 3.382141 1.799599 0.000000 9 H 3.509495 2.290780 2.905337 0.000000 10 H 3.823136 2.902555 2.268955 1.797778 0.000000 11 H 3.394626 4.208380 4.172834 2.550221 2.503112 12 H 2.169968 4.527587 4.920578 3.855512 4.306176 13 H 1.099980 3.847728 4.301091 4.544286 4.919432 14 H 2.159748 2.578059 2.482794 4.226990 4.151107 15 C 4.238638 4.637082 3.375154 3.985384 2.408064 16 C 3.004358 4.284136 3.375734 3.857361 2.810961 17 C 2.655835 3.889471 2.840426 4.254554 3.310683 18 C 3.843931 4.035027 2.449548 4.593540 3.278233 19 O 4.630726 4.527279 2.890255 4.473007 2.803097 20 O 5.220814 5.398994 4.235443 4.294126 2.704544 21 O 4.575158 4.340140 2.701291 5.342988 4.110872 22 H 3.238108 5.035021 4.368599 4.348263 3.554109 23 H 2.621605 4.414702 3.587954 5.042919 4.322980 11 12 13 14 15 11 H 0.000000 12 H 2.498878 0.000000 13 H 4.306353 2.505696 0.000000 14 H 4.895878 4.301046 2.503007 0.000000 15 C 3.031532 4.509708 5.139506 4.559336 0.000000 16 C 2.589070 3.254944 3.791796 3.723737 1.489260 17 C 3.681952 3.760608 3.297148 2.633507 2.330709 18 C 4.503934 5.107439 4.554461 3.093063 2.279199 19 O 4.200367 5.452491 5.492033 4.263824 1.409461 20 O 3.177796 5.132962 6.162224 5.702785 1.239724 21 O 5.631736 6.124746 5.176667 3.237956 3.408079 22 H 2.460238 2.805683 3.863244 4.427328 2.245550 23 H 4.402035 3.854075 2.890589 2.538095 3.341521 16 17 18 19 20 16 C 0.000000 17 C 1.407841 0.000000 18 C 2.328409 1.489394 0.000000 19 O 2.360298 2.362049 1.410203 0.000000 20 O 2.518675 3.557312 3.426822 2.254288 0.000000 21 O 3.539804 2.507313 1.223346 2.236004 4.458720 22 H 1.090413 2.242017 3.354339 3.340800 2.938363 23 H 2.228942 1.090319 2.245728 3.332665 4.549831 21 22 23 21 O 0.000000 22 H 4.550137 0.000000 23 H 2.940600 2.705654 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 -2.296560 -0.753177 -0.678342 2 6 0 -1.360454 -1.371277 0.137644 3 6 0 -0.968933 -0.753004 1.436654 4 6 0 -1.035384 0.766662 1.429847 5 6 0 -1.469243 1.336363 0.125751 6 6 0 -2.346160 0.643649 -0.691583 7 1 0 -1.757377 1.121443 2.217588 8 1 0 -0.031349 1.190211 1.712954 9 1 0 -1.648630 -1.166702 2.232906 10 1 0 0.071790 -1.076391 1.719091 11 1 0 -1.215161 -2.462697 0.079738 12 1 0 -2.861445 -1.333252 -1.423092 13 1 0 -2.959879 1.170470 -1.437079 14 1 0 -1.371173 2.430446 0.030410 15 6 0 1.482669 -1.115578 -0.231975 16 6 0 0.311885 -0.708101 -1.057277 17 6 0 0.282403 0.699398 -1.067097 18 6 0 1.436574 1.163100 -0.247850 19 8 0 2.155193 0.040525 0.212677 20 8 0 1.951549 -2.203179 0.134348 21 8 0 1.861121 2.254532 0.105860 22 1 0 -0.084175 -1.380899 -1.818512 23 1 0 -0.106288 1.324141 -1.871716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226668 0.8586769 0.6590402 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 468.7830385267 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.004768 0.000766 -0.014072 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.484525354804E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 -0.001051159 -0.004482262 -0.000232634 2 6 0.007289024 -0.000324529 0.010293392 3 6 0.000931561 0.000739831 -0.002080173 4 6 0.001406911 0.000479969 -0.001565346 5 6 0.000689955 0.006155413 0.003215600 6 6 -0.003226088 0.001247594 0.000908444 7 1 -0.000255649 -0.000949301 0.000183909 8 1 -0.000147245 0.000069921 0.000634350 9 1 -0.001317441 0.000610945 0.000226290 10 1 0.000119372 -0.000900029 0.000796157 11 1 0.000048026 -0.000466552 -0.002649699 12 1 -0.000008177 0.000047127 0.000640267 13 1 -0.000004674 -0.000192516 -0.000355686 14 1 0.000186098 -0.000234584 -0.001920692 15 6 0.029858495 -0.018553684 -0.002547295 16 6 -0.001530131 0.003312667 -0.004155338 17 6 0.001860809 -0.005712691 -0.006776596 18 6 -0.000655401 0.006371551 0.002022379 19 8 0.001982323 -0.003875743 0.002116252 20 8 -0.032906041 0.024168543 0.003035669 21 8 0.000022377 -0.007213492 0.000548013 22 1 -0.001867925 -0.001366720 -0.003340267 23 1 -0.001425019 0.001068543 0.001003005 ------------------------------------------------------------------- Cartesian Forces: Max 0.032906041 RMS 0.007062406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040905825 RMS 0.003278078 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 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06584 -0.00172 0.00518 0.00813 0.01070 Eigenvalues --- 0.01206 0.01447 0.01674 0.01933 0.02015 Eigenvalues --- 0.02285 0.02480 0.02824 0.03110 0.03567 Eigenvalues --- 0.03811 0.04023 0.04091 0.04230 0.04457 Eigenvalues --- 0.04621 0.04769 0.05338 0.06615 0.07687 Eigenvalues --- 0.08390 0.08796 0.09288 0.10553 0.11075 Eigenvalues --- 0.11218 0.11266 0.12347 0.12554 0.15129 Eigenvalues --- 0.15378 0.16498 0.18052 0.19819 0.27550 Eigenvalues --- 0.31985 0.32634 0.34978 0.38049 0.38391 Eigenvalues --- 0.39047 0.39205 0.40006 0.40393 0.40827 Eigenvalues --- 0.41531 0.41664 0.42470 0.44533 0.46547 Eigenvalues --- 0.49387 0.51394 0.54094 0.60425 0.64113 Eigenvalues --- 0.69568 0.78389 0.903821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D94 R7 D83 1 0.57139 0.34018 -0.19122 0.19041 0.18088 D93 D55 D46 D80 D56 1 -0.17370 0.16600 -0.16095 0.16009 0.15467 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05043 -0.10665 0.00614 -0.06584 2 R2 -0.03567 0.07656 0.00061 -0.00172 3 R3 -0.00463 0.00422 0.00025 0.00518 4 R4 0.05051 -0.01425 0.00024 0.00813 5 R5 -0.00146 -0.00205 -0.00082 0.01070 6 R6 -0.14092 0.34018 0.00310 0.01206 7 R7 0.23160 0.19041 0.00368 0.01447 8 R8 0.04716 0.01442 -0.00271 0.01674 9 R9 -0.00473 0.00887 0.00078 0.01933 10 R10 -0.00399 0.00303 0.00001 0.02015 11 R11 0.04958 -0.02200 0.00079 0.02285 12 R12 -0.00478 0.00986 -0.00002 0.02480 13 R13 -0.00399 0.00409 -0.00067 0.02824 14 R14 0.05114 -0.12194 0.00096 0.03110 15 R15 -0.00148 0.00115 -0.00008 0.03567 16 R16 -0.21403 0.57139 0.00007 0.03811 17 R17 -0.00460 0.00404 -0.00057 0.04023 18 R18 0.03834 0.02741 -0.00002 0.04091 19 R19 -0.00773 -0.00294 -0.00007 0.04230 20 R20 -0.07342 -0.06188 0.00039 0.04457 21 R21 0.04726 -0.13366 0.00047 0.04621 22 R22 -0.00043 -0.02064 0.00015 0.04769 23 R23 0.03894 0.01325 -0.00100 0.05338 24 R24 0.00110 -0.02609 -0.00039 0.06615 25 R25 -0.00731 0.01084 -0.00004 0.07687 26 R26 -0.07803 0.05047 0.00156 0.08390 27 A1 -0.01490 0.02158 0.00026 0.08796 28 A2 0.00228 0.01293 0.00007 0.09288 29 A3 0.01568 -0.03511 -0.00087 0.10553 30 A4 -0.04590 0.02338 0.00040 0.11075 31 A5 -0.01485 0.00706 -0.00006 0.11218 32 A6 0.07162 0.00598 -0.00016 0.11266 33 A7 0.08303 0.02560 -0.00019 0.12347 34 A8 -0.01257 0.01256 -0.00039 0.12554 35 A9 0.07712 -0.06492 -0.00192 0.15129 36 A10 0.05716 -0.09765 0.00043 0.15378 37 A11 0.01976 -0.04202 -0.00108 0.16498 38 A12 0.02222 -0.02794 -0.00121 0.18052 39 A13 -0.02683 0.01253 -0.00133 0.19819 40 A14 0.00399 -0.01663 -0.00138 0.27550 41 A15 0.00508 0.00888 -0.00115 0.31985 42 A16 0.00529 -0.02266 -0.00082 0.32634 43 A17 0.01223 0.02017 -0.00099 0.34978 44 A18 0.00206 -0.00404 -0.00066 0.38049 45 A19 -0.02841 0.00933 0.00065 0.38391 46 A20 0.00693 -0.02245 -0.00002 0.39047 47 A21 0.01119 0.02495 -0.00010 0.39205 48 A22 0.00315 -0.02475 -0.00051 0.40006 49 A23 0.00737 0.01315 -0.00012 0.40393 50 A24 0.00159 -0.00188 0.00074 0.40827 51 A25 -0.04477 0.05164 0.00047 0.41531 52 A26 -0.00922 0.00299 -0.00126 0.41664 53 A27 0.09032 -0.12164 0.00051 0.42470 54 A28 -0.01153 0.00810 0.00050 0.44533 55 A29 0.07783 -0.04293 0.00199 0.46547 56 A30 0.00130 0.00167 0.00015 0.49387 57 A31 -0.01452 0.01621 -0.00309 0.51394 58 A32 0.01501 -0.03496 -0.00187 0.54094 59 A33 0.00184 0.02073 0.00634 0.60425 60 A34 -0.00386 -0.00720 -0.00134 0.64113 61 A35 -0.00193 0.00828 0.00495 0.69568 62 A36 0.00618 -0.00060 -0.00475 0.78389 63 A37 -0.01406 -0.02057 -0.04098 0.90382 64 A38 -0.00554 -0.00683 0.000001000.00000 65 A39 0.18778 -0.05409 0.000001000.00000 66 A40 -0.00678 0.01261 0.000001000.00000 67 A41 -0.02764 -0.00963 0.000001000.00000 68 A42 -0.05212 0.03558 0.000001000.00000 69 A43 0.00665 -0.01506 0.000001000.00000 70 A44 -0.02473 -0.00272 0.000001000.00000 71 A45 0.18826 -0.14492 0.000001000.00000 72 A46 -0.01016 0.02400 0.000001000.00000 73 A47 -0.05660 0.06272 0.000001000.00000 74 A48 -0.03107 0.00299 0.000001000.00000 75 A49 -0.00211 -0.01167 0.000001000.00000 76 A50 0.00712 0.01432 0.000001000.00000 77 A51 -0.00472 -0.00240 0.000001000.00000 78 A52 0.02321 -0.01886 0.000001000.00000 79 A53 -0.16846 0.08444 0.000001000.00000 80 D1 0.17720 -0.10063 0.000001000.00000 81 D2 -0.01211 0.01170 0.000001000.00000 82 D3 0.05153 -0.03248 0.000001000.00000 83 D4 0.06895 -0.00730 0.000001000.00000 84 D5 0.19764 -0.10808 0.000001000.00000 85 D6 0.00832 0.00424 0.000001000.00000 86 D7 0.07196 -0.03993 0.000001000.00000 87 D8 0.08938 -0.01475 0.000001000.00000 88 D9 0.00020 -0.03601 0.000001000.00000 89 D10 0.01727 -0.01967 0.000001000.00000 90 D11 -0.01869 -0.03379 0.000001000.00000 91 D12 -0.00161 -0.01745 0.000001000.00000 92 D13 -0.16588 0.09803 0.000001000.00000 93 D14 -0.17384 0.06550 0.000001000.00000 94 D15 -0.16653 0.05619 0.000001000.00000 95 D16 0.01447 -0.00744 0.000001000.00000 96 D17 0.00651 -0.03996 0.000001000.00000 97 D18 0.01382 -0.04928 0.000001000.00000 98 D19 -0.04486 0.07087 0.000001000.00000 99 D20 -0.05281 0.03834 0.000001000.00000 100 D21 -0.04550 0.02902 0.000001000.00000 101 D22 -0.04010 0.07934 0.000001000.00000 102 D23 -0.04805 0.04681 0.000001000.00000 103 D24 -0.04075 0.03750 0.000001000.00000 104 D25 -0.03696 0.00069 0.000001000.00000 105 D26 -0.02138 -0.00200 0.000001000.00000 106 D27 -0.02646 -0.02113 0.000001000.00000 107 D28 -0.01807 -0.01390 0.000001000.00000 108 D29 -0.00249 -0.01659 0.000001000.00000 109 D30 -0.00757 -0.03572 0.000001000.00000 110 D31 -0.03145 0.00198 0.000001000.00000 111 D32 -0.01587 -0.00071 0.000001000.00000 112 D33 -0.02095 -0.01984 0.000001000.00000 113 D34 0.00955 -0.01306 0.000001000.00000 114 D35 -0.01524 -0.03177 0.000001000.00000 115 D36 -0.02861 -0.00524 0.000001000.00000 116 D37 0.00160 0.03299 0.000001000.00000 117 D38 -0.00866 -0.00868 0.000001000.00000 118 D39 0.00372 -0.00944 0.000001000.00000 119 D40 0.01107 0.06228 0.000001000.00000 120 D41 0.00081 0.02060 0.000001000.00000 121 D42 0.01319 0.01984 0.000001000.00000 122 D43 -0.00145 0.06832 0.000001000.00000 123 D44 -0.01171 0.02664 0.000001000.00000 124 D45 0.00067 0.02588 0.000001000.00000 125 D46 0.16499 -0.16095 0.000001000.00000 126 D47 -0.01982 0.01518 0.000001000.00000 127 D48 0.02680 -0.04616 0.000001000.00000 128 D49 0.17240 -0.12087 0.000001000.00000 129 D50 -0.01241 0.05527 0.000001000.00000 130 D51 0.03421 -0.00607 0.000001000.00000 131 D52 0.16496 -0.11202 0.000001000.00000 132 D53 -0.01985 0.06411 0.000001000.00000 133 D54 0.02676 0.00278 0.000001000.00000 134 D55 -0.17786 0.16600 0.000001000.00000 135 D56 -0.19624 0.15467 0.000001000.00000 136 D57 0.01547 -0.01780 0.000001000.00000 137 D58 -0.00291 -0.02913 0.000001000.00000 138 D59 -0.03103 0.00476 0.000001000.00000 139 D60 -0.04941 -0.00657 0.000001000.00000 140 D61 -0.01390 0.04727 0.000001000.00000 141 D62 0.00576 0.02746 0.000001000.00000 142 D63 -0.00576 0.05962 0.000001000.00000 143 D64 0.00623 0.01787 0.000001000.00000 144 D65 0.02589 -0.00193 0.000001000.00000 145 D66 0.01437 0.03022 0.000001000.00000 146 D67 0.00048 0.01890 0.000001000.00000 147 D68 0.02014 -0.00091 0.000001000.00000 148 D69 0.00862 0.03125 0.000001000.00000 149 D70 0.01808 -0.01023 0.000001000.00000 150 D71 0.00343 -0.02192 0.000001000.00000 151 D72 -0.18899 0.06818 0.000001000.00000 152 D73 0.05261 0.03205 0.000001000.00000 153 D74 0.03796 0.02037 0.000001000.00000 154 D75 -0.15446 0.11047 0.000001000.00000 155 D76 -0.00587 0.02639 0.000001000.00000 156 D77 -0.03332 -0.00740 0.000001000.00000 157 D78 0.00939 -0.01392 0.000001000.00000 158 D79 -0.02035 -0.01291 0.000001000.00000 159 D80 -0.21746 0.16009 0.000001000.00000 160 D81 0.03069 0.00687 0.000001000.00000 161 D82 0.00095 0.00789 0.000001000.00000 162 D83 -0.19617 0.18088 0.000001000.00000 163 D84 0.23151 -0.07635 0.000001000.00000 164 D85 0.20177 -0.07533 0.000001000.00000 165 D86 0.00465 0.09766 0.000001000.00000 166 D87 0.09125 -0.05541 0.000001000.00000 167 D88 -0.12944 0.04475 0.000001000.00000 168 D89 -0.01219 -0.00031 0.000001000.00000 169 D90 -0.03276 -0.01784 0.000001000.00000 170 D91 -0.00503 0.00841 0.000001000.00000 171 D92 -0.02560 -0.00911 0.000001000.00000 172 D93 0.18841 -0.17370 0.000001000.00000 173 D94 0.16784 -0.19122 0.000001000.00000 174 D95 0.00643 -0.02143 0.000001000.00000 175 D96 0.02278 -0.00739 0.000001000.00000 RFO step: Lambda0=5.680818850D-04 Lambda=-4.13649130D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.03890454 RMS(Int)= 0.00164306 Iteration 2 RMS(Cart)= 0.00157934 RMS(Int)= 0.00057330 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00057330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62133 0.00267 0.00000 0.00353 0.00340 2.62473 R2 2.64140 0.00404 0.00000 0.00485 0.00442 2.64582 R3 2.07890 0.00007 0.00000 -0.00018 -0.00018 2.07872 R4 2.81752 0.00036 0.00000 -0.00352 -0.00387 2.81365 R5 2.08355 0.00058 0.00000 -0.00110 -0.00110 2.08245 R6 4.08126 0.00335 0.00000 0.06613 0.06654 4.14780 R7 4.41385 0.00376 0.00000 0.21957 0.21883 4.63268 R8 2.87452 0.00075 0.00000 -0.00035 -0.00063 2.87390 R9 2.12722 -0.00042 0.00000 -0.00169 -0.00169 2.12553 R10 2.12748 -0.00045 0.00000 -0.00220 -0.00220 2.12528 R11 2.81148 0.00106 0.00000 0.00181 0.00194 2.81342 R12 2.12767 -0.00032 0.00000 -0.00183 -0.00183 2.12583 R13 2.12762 -0.00046 0.00000 -0.00191 -0.00191 2.12571 R14 2.61635 0.00315 0.00000 0.01921 0.01894 2.63528 R15 2.08361 0.00010 0.00000 -0.00048 -0.00048 2.08313 R16 4.18175 0.00245 0.00000 -0.05152 -0.05120 4.13055 R17 2.07866 -0.00004 0.00000 -0.00208 -0.00208 2.07658 R18 2.81429 -0.00192 0.00000 0.00270 0.00286 2.81715 R19 2.66349 -0.00474 0.00000 -0.00180 -0.00195 2.66155 R20 2.34274 -0.04091 0.00000 -0.05161 -0.05161 2.29113 R21 2.66043 -0.00250 0.00000 -0.00087 0.00002 2.66045 R22 2.06058 0.00094 0.00000 -0.00135 -0.00032 2.06026 R23 2.81455 -0.00162 0.00000 0.00397 0.00391 2.81846 R24 2.06040 0.00143 0.00000 0.00573 0.00573 2.06613 R25 2.66490 -0.00019 0.00000 -0.00485 -0.00498 2.65992 R26 2.31179 -0.00713 0.00000 -0.04578 -0.04578 2.26601 A1 2.06554 -0.00089 0.00000 0.00342 0.00297 2.06851 A2 2.10574 0.00062 0.00000 -0.00072 -0.00059 2.10515 A3 2.09705 0.00026 0.00000 -0.00574 -0.00556 2.09150 A4 2.10012 0.00038 0.00000 0.02009 0.01991 2.12003 A5 2.09338 -0.00008 0.00000 -0.02086 -0.02102 2.07236 A6 1.63110 -0.00025 0.00000 -0.02109 -0.02034 1.61076 A7 1.44842 -0.00020 0.00000 0.00546 0.00545 1.45387 A8 2.00605 0.00016 0.00000 0.01161 0.01160 2.01765 A9 1.72275 -0.00069 0.00000 -0.01749 -0.01724 1.70551 A10 2.19925 -0.00089 0.00000 -0.04426 -0.04470 2.15455 A11 1.74453 -0.00012 0.00000 0.01387 0.01307 1.75760 A12 1.45044 -0.00002 0.00000 0.00377 0.00487 1.45531 A13 1.98112 0.00070 0.00000 -0.00147 -0.00325 1.97788 A14 1.88108 -0.00033 0.00000 0.00576 0.00624 1.88732 A15 1.92006 -0.00035 0.00000 0.00821 0.00876 1.92882 A16 1.92191 -0.00018 0.00000 0.00716 0.00794 1.92985 A17 1.90549 -0.00015 0.00000 -0.00812 -0.00779 1.89770 A18 1.84954 0.00027 0.00000 -0.01205 -0.01235 1.83720 A19 1.98146 0.00043 0.00000 0.00663 0.00524 1.98670 A20 1.91738 -0.00014 0.00000 -0.00276 -0.00216 1.91522 A21 1.91319 -0.00028 0.00000 -0.00271 -0.00247 1.91072 A22 1.88138 -0.00017 0.00000 -0.00770 -0.00726 1.87412 A23 1.91390 -0.00005 0.00000 -0.00590 -0.00548 1.90842 A24 1.85186 0.00019 0.00000 0.01287 0.01265 1.86452 A25 2.10665 -0.00022 0.00000 -0.01518 -0.01515 2.09150 A26 2.01509 0.00042 0.00000 0.00299 0.00315 2.01824 A27 1.70262 -0.00041 0.00000 0.03177 0.03149 1.73411 A28 2.09642 0.00010 0.00000 0.00954 0.00935 2.10577 A29 1.60993 -0.00029 0.00000 -0.01265 -0.01246 1.59747 A30 1.74021 -0.00013 0.00000 -0.01218 -0.01200 1.72821 A31 2.06227 -0.00022 0.00000 -0.00440 -0.00497 2.05730 A32 2.09998 -0.00003 0.00000 0.00089 0.00114 2.10112 A33 2.11047 0.00019 0.00000 0.00168 0.00192 2.11239 A34 1.90235 0.00172 0.00000 -0.00033 -0.00076 1.90159 A35 2.34776 0.00061 0.00000 0.00669 0.00691 2.35467 A36 2.03299 -0.00232 0.00000 -0.00638 -0.00618 2.02681 A37 1.79068 -0.00096 0.00000 -0.00811 -0.00719 1.78350 A38 1.86987 0.00058 0.00000 -0.03120 -0.03223 1.83764 A39 1.48623 0.00023 0.00000 0.08509 0.08531 1.57154 A40 1.86907 -0.00058 0.00000 -0.00037 -0.00127 1.86781 A41 2.09856 0.00041 0.00000 -0.04032 -0.04124 2.05732 A42 2.21979 0.00024 0.00000 0.01492 0.01514 2.23494 A43 1.87611 0.00069 0.00000 0.03389 0.03424 1.91035 A44 1.80009 -0.00180 0.00000 -0.04096 -0.04047 1.75962 A45 1.52146 0.00006 0.00000 0.04572 0.04565 1.56711 A46 1.86627 -0.00018 0.00000 -0.00286 -0.00307 1.86320 A47 2.19625 0.00055 0.00000 -0.01438 -0.01575 2.18050 A48 2.09877 0.00012 0.00000 -0.00636 -0.00626 2.09251 A49 1.90359 0.00008 0.00000 0.00145 0.00061 1.90420 A50 2.35425 0.00018 0.00000 0.01223 0.01249 2.36674 A51 2.02521 -0.00025 0.00000 -0.01409 -0.01380 2.01141 A52 1.88260 -0.00102 0.00000 -0.00143 -0.00261 1.87998 A53 1.17153 -0.00003 0.00000 -0.06240 -0.06234 1.10918 D1 0.57720 -0.00047 0.00000 -0.04293 -0.04320 0.53399 D2 -3.01384 0.00074 0.00000 -0.01253 -0.01293 -3.02677 D3 -1.20621 0.00043 0.00000 -0.01329 -0.01368 -1.21989 D4 -1.65508 0.00061 0.00000 0.00049 0.00108 -1.65400 D5 -2.74839 -0.00051 0.00000 -0.06220 -0.06241 -2.81080 D6 -0.05624 0.00070 0.00000 -0.03180 -0.03214 -0.08838 D7 1.75139 0.00039 0.00000 -0.03256 -0.03289 1.71850 D8 1.30252 0.00058 0.00000 -0.01878 -0.01813 1.28439 D9 -0.01531 0.00027 0.00000 0.01532 0.01529 -0.00003 D10 2.97277 -0.00015 0.00000 0.00210 0.00215 2.97492 D11 -2.97386 0.00027 0.00000 0.03395 0.03381 -2.94005 D12 0.01422 -0.00015 0.00000 0.02073 0.02067 0.03489 D13 -0.54043 -0.00004 0.00000 0.08415 0.08409 -0.45634 D14 1.59295 -0.00004 0.00000 0.09642 0.09657 1.68952 D15 -2.68126 -0.00009 0.00000 0.08961 0.08999 -2.59127 D16 3.02932 -0.00113 0.00000 0.06333 0.06280 3.09212 D17 -1.12049 -0.00113 0.00000 0.07560 0.07528 -1.04521 D18 0.88849 -0.00118 0.00000 0.06879 0.06870 0.95719 D19 1.19128 -0.00067 0.00000 0.05337 0.05377 1.24505 D20 -2.95853 -0.00067 0.00000 0.06564 0.06625 -2.89228 D21 -0.94955 -0.00072 0.00000 0.05883 0.05967 -0.88988 D22 1.28338 -0.00070 0.00000 0.07522 0.07382 1.35720 D23 -2.86643 -0.00070 0.00000 0.08749 0.08630 -2.78013 D24 -0.85745 -0.00075 0.00000 0.08068 0.07972 -0.77773 D25 3.00664 -0.00034 0.00000 -0.01358 -0.01382 2.99282 D26 1.04170 0.00050 0.00000 0.00184 0.00193 1.04363 D27 -1.18339 0.00010 0.00000 -0.03738 -0.03724 -1.22063 D28 0.88781 -0.00056 0.00000 -0.02674 -0.02751 0.86030 D29 -1.07713 0.00028 0.00000 -0.01131 -0.01176 -1.08889 D30 2.98097 -0.00012 0.00000 -0.05053 -0.05093 2.93004 D31 -1.16093 -0.00050 0.00000 -0.03772 -0.03820 -1.19913 D32 -3.12587 0.00034 0.00000 -0.02230 -0.02245 3.13486 D33 0.93223 -0.00006 0.00000 -0.06152 -0.06163 0.87060 D34 1.94398 0.00000 0.00000 -0.04049 -0.04003 1.90394 D35 -0.19670 -0.00004 0.00000 -0.05627 -0.05534 -0.25203 D36 -2.21990 -0.00003 0.00000 -0.06399 -0.06382 -2.28372 D37 -0.00665 -0.00009 0.00000 -0.09331 -0.09335 -0.09999 D38 2.10125 -0.00011 0.00000 -0.10070 -0.10068 2.00057 D39 -2.15351 -0.00012 0.00000 -0.08829 -0.08806 -2.24157 D40 -2.11722 -0.00002 0.00000 -0.10493 -0.10497 -2.22219 D41 -0.00932 -0.00004 0.00000 -0.11232 -0.11231 -0.12163 D42 2.01910 -0.00005 0.00000 -0.09992 -0.09969 1.91942 D43 2.14221 -0.00016 0.00000 -0.08977 -0.09006 2.05214 D44 -2.03308 -0.00018 0.00000 -0.09715 -0.09740 -2.13048 D45 -0.00465 -0.00019 0.00000 -0.08475 -0.08478 -0.08943 D46 0.54688 -0.00006 0.00000 0.06745 0.06762 0.61450 D47 -2.97389 0.00083 0.00000 0.06237 0.06263 -2.91125 D48 -1.14888 0.00058 0.00000 0.06601 0.06659 -1.08229 D49 -1.58117 -0.00004 0.00000 0.07214 0.07215 -1.50902 D50 1.18125 0.00084 0.00000 0.06706 0.06716 1.24841 D51 3.00626 0.00060 0.00000 0.07070 0.07111 3.07737 D52 2.69335 -0.00015 0.00000 0.06419 0.06399 2.75733 D53 -0.82742 0.00073 0.00000 0.05911 0.05900 -0.76842 D54 0.99759 0.00048 0.00000 0.06275 0.06295 1.06054 D55 -0.56001 0.00025 0.00000 -0.02325 -0.02305 -0.58305 D56 2.73606 0.00069 0.00000 -0.00987 -0.00974 2.72632 D57 2.97828 -0.00074 0.00000 -0.01619 -0.01611 2.96217 D58 -0.00884 -0.00030 0.00000 -0.00282 -0.00280 -0.01164 D59 1.18795 -0.00044 0.00000 0.00405 0.00400 1.19195 D60 -1.79917 0.00001 0.00000 0.01743 0.01731 -1.78186 D61 1.09323 -0.00091 0.00000 -0.02504 -0.02604 1.06719 D62 -0.87503 -0.00019 0.00000 -0.01689 -0.01702 -0.89204 D63 -2.97686 -0.00019 0.00000 -0.01811 -0.01732 -2.99418 D64 -1.02516 -0.00059 0.00000 -0.01136 -0.01221 -1.03737 D65 -2.99341 0.00014 0.00000 -0.00321 -0.00319 -2.99661 D66 1.18794 0.00014 0.00000 -0.00444 -0.00349 1.18445 D67 -3.13828 -0.00060 0.00000 -0.01650 -0.01747 3.12744 D68 1.17665 0.00012 0.00000 -0.00835 -0.00845 1.16820 D69 -0.92518 0.00012 0.00000 -0.00958 -0.00875 -0.93393 D70 -1.99024 0.00044 0.00000 -0.00702 -0.00627 -1.99651 D71 -0.02470 0.00047 0.00000 -0.04523 -0.04534 -0.07004 D72 2.69205 0.00064 0.00000 -0.09312 -0.09152 2.60053 D73 1.13629 0.00046 0.00000 -0.00843 -0.00827 1.12802 D74 3.10182 0.00048 0.00000 -0.04664 -0.04734 3.05448 D75 -0.46461 0.00066 0.00000 -0.09453 -0.09352 -0.55813 D76 0.03942 -0.00037 0.00000 0.07676 0.07690 0.11632 D77 -3.09017 -0.00040 0.00000 0.07776 0.07836 -3.01181 D78 -0.01152 0.00032 0.00000 0.00691 0.00736 -0.00416 D79 1.91155 -0.00150 0.00000 -0.02604 -0.02527 1.88628 D80 -1.74687 -0.00055 0.00000 -0.07323 -0.07246 -1.81933 D81 -1.92242 0.00141 0.00000 0.02983 0.02961 -1.89281 D82 0.00065 -0.00042 0.00000 -0.00311 -0.00302 -0.00237 D83 2.62541 0.00054 0.00000 -0.05030 -0.05021 2.57520 D84 1.68254 0.00119 0.00000 0.10012 0.10075 1.78329 D85 -2.67757 -0.00064 0.00000 0.06718 0.06812 -2.60945 D86 -0.05281 0.00032 0.00000 0.01999 0.02093 -0.03188 D87 1.77620 -0.00097 0.00000 0.03837 0.03614 1.81234 D88 -1.88267 -0.00095 0.00000 -0.02836 -0.03021 -1.91288 D89 1.99904 0.00011 0.00000 0.06951 0.07019 2.06923 D90 -1.12359 -0.00024 0.00000 0.09880 0.09910 -1.02449 D91 0.02360 0.00018 0.00000 0.05052 0.05057 0.07417 D92 -3.09903 -0.00017 0.00000 0.07981 0.07948 -3.01955 D93 -2.63579 -0.00087 0.00000 0.09748 0.09834 -2.53744 D94 0.52477 -0.00122 0.00000 0.12676 0.12726 0.65202 D95 -0.03905 0.00014 0.00000 -0.07881 -0.07894 -0.11799 D96 3.08760 0.00042 0.00000 -0.10161 -0.10102 2.98658 Item Value Threshold Converged? Maximum Force 0.040906 0.000450 NO RMS Force 0.003278 0.000300 NO Maximum Displacement 0.233680 0.001800 NO RMS Displacement 0.039163 0.001200 NO Predicted change in Energy=-2.457937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.619372 1.181719 0.412521 2 6 0 -0.274103 1.154923 0.067988 3 6 0 0.598953 2.347086 0.250754 4 6 0 -0.163231 3.662641 0.215729 5 6 0 -1.604337 3.513926 -0.127228 6 6 0 -2.310603 2.395296 0.313874 7 1 0 -0.107170 4.161033 1.222685 8 1 0 0.324931 4.359437 -0.520155 9 1 0 1.146785 2.233558 1.226525 10 1 0 1.400615 2.373072 -0.537598 11 1 0 0.245995 0.183844 0.038332 12 1 0 -2.175995 0.246152 0.570338 13 1 0 -3.403406 2.423216 0.425842 14 1 0 -2.132463 4.447075 -0.383125 15 6 0 0.632179 1.661901 -2.641847 16 6 0 -0.723163 1.442031 -2.061239 17 6 0 -1.406859 2.670566 -2.134076 18 6 0 -0.468873 3.648275 -2.757562 19 8 0 0.710578 2.978978 -3.134631 20 8 0 1.632765 0.987400 -2.759422 21 8 0 -0.474683 4.829572 -2.963452 22 1 0 -1.141368 0.436343 -2.109485 23 1 0 -2.484742 2.779430 -2.281497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388946 0.000000 3 C 2.511018 1.488920 0.000000 4 C 2.883409 2.514513 1.520801 0.000000 5 C 2.393897 2.715240 2.521680 1.488799 0.000000 6 C 1.400107 2.397148 2.910639 2.495397 1.394531 7 H 3.437940 3.224576 2.175698 1.124943 2.117196 8 H 3.840324 3.312652 2.172313 1.124878 2.142744 9 H 3.069298 2.127107 1.124784 2.186350 3.322748 10 H 3.382656 2.157614 1.124649 2.162430 3.240322 11 H 2.148340 1.101987 2.202117 3.507274 3.813212 12 H 1.100010 2.166891 3.495196 3.981127 3.389947 13 H 2.173539 3.395463 4.006910 3.475494 2.175359 14 H 3.399833 3.807266 3.503197 2.202689 1.102347 15 C 3.824816 2.901995 2.972830 3.577901 3.841264 16 C 2.643943 2.194924 2.812903 3.229430 2.968099 17 C 2.957529 2.903342 3.132943 2.837676 2.185793 18 C 4.178154 3.773390 3.447217 2.988994 2.868098 19 O 4.608805 3.814910 3.445660 3.529284 3.832685 20 O 4.547018 3.414447 3.461021 4.385663 4.877561 21 O 5.100425 4.767904 4.200780 3.400871 3.324336 22 H 2.672936 2.451508 3.500054 4.095409 3.689878 23 H 3.249504 3.611929 4.013525 3.522161 2.440384 6 7 8 9 10 6 C 0.000000 7 H 2.966291 0.000000 8 H 3.391090 1.806534 0.000000 9 H 3.579472 2.299473 2.871532 0.000000 10 H 3.807708 2.927254 2.258993 1.787742 0.000000 11 H 3.391554 4.164787 4.213516 2.534670 2.541173 12 H 2.168574 4.475699 4.935881 3.926987 4.306211 13 H 1.098879 3.810530 4.306316 4.623992 4.899934 14 H 2.174245 2.600435 2.462771 4.271311 4.099755 15 C 4.234869 4.661212 3.445675 3.944098 2.350345 16 C 3.011617 4.307734 3.461893 3.864273 2.774663 17 C 2.623925 3.895963 2.907941 4.243314 3.243325 18 C 3.794159 4.029407 2.478280 4.526005 3.170074 19 O 4.621732 4.588264 2.981590 4.445853 2.754606 20 O 5.193984 5.381123 4.253867 4.204385 2.628779 21 O 4.476289 4.255086 2.613448 5.188868 3.928856 22 H 3.328254 5.103551 4.479584 4.426577 3.561379 23 H 2.629417 4.454320 3.673283 5.078600 4.278120 11 12 13 14 15 11 H 0.000000 12 H 2.480514 0.000000 13 H 4.299196 2.503403 0.000000 14 H 4.899983 4.307986 2.523040 0.000000 15 C 3.084988 4.495367 5.126038 4.527942 0.000000 16 C 2.632584 3.235127 3.785762 3.719205 1.490772 17 C 3.692570 3.712575 3.255850 2.597751 2.330861 18 C 4.508918 5.056049 4.499591 3.007252 2.274068 19 O 4.253975 5.433916 5.469068 4.220068 1.408429 20 O 3.224323 5.113062 6.129477 5.638535 1.212414 21 O 5.577892 6.032402 5.084809 3.090732 3.370862 22 H 2.569368 2.878903 3.936034 4.477562 2.220556 23 H 4.424432 3.826982 2.881062 2.551266 3.330753 16 17 18 19 20 16 C 0.000000 17 C 1.407852 0.000000 18 C 2.327454 1.491465 0.000000 19 O 2.360083 2.362153 1.407567 0.000000 20 O 2.498909 3.530357 3.390743 2.226565 0.000000 21 O 3.514423 2.493616 1.199120 2.204279 4.386941 22 H 1.090243 2.250077 3.344960 3.308416 2.902050 23 H 2.222681 1.093350 2.246165 3.313265 4.515932 21 22 23 21 O 0.000000 22 H 4.524841 0.000000 23 H 2.951013 2.706344 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 -2.272179 -0.815134 -0.656138 2 6 0 -1.334666 -1.401319 0.184473 3 6 0 -0.908191 -0.744774 1.450944 4 6 0 -1.056462 0.768546 1.424255 5 6 0 -1.468289 1.309305 0.099680 6 6 0 -2.345761 0.582214 -0.704123 7 1 0 -1.832688 1.087426 2.173445 8 1 0 -0.086967 1.245948 1.736533 9 1 0 -1.508727 -1.185945 2.293477 10 1 0 0.162009 -0.998703 1.685527 11 1 0 -1.197384 -2.494003 0.144849 12 1 0 -2.806721 -1.417338 -1.405563 13 1 0 -2.960856 1.080578 -1.466243 14 1 0 -1.367119 2.400179 -0.022502 15 6 0 1.519587 -1.082004 -0.231284 16 6 0 0.337780 -0.734561 -1.070936 17 6 0 0.247523 0.670203 -1.094149 18 6 0 1.373972 1.187154 -0.264485 19 8 0 2.169967 0.105440 0.156859 20 8 0 2.004389 -2.114852 0.178767 21 8 0 1.716205 2.262451 0.141100 22 1 0 0.038166 -1.440105 -1.846222 23 1 0 -0.124097 1.259860 -1.936537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2329108 0.8680662 0.6709374 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 470.1805158867 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.007016 -0.000837 -0.014486 Ang= 1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.469388730032E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308816 0.001060747 -0.001874630 2 6 0.001464087 -0.002805904 0.004616366 3 6 -0.000666761 0.000620499 -0.000940707 4 6 0.000312330 0.000578055 -0.001571363 5 6 -0.003117583 -0.004286568 0.004815674 6 6 0.002952441 0.004507839 -0.002342716 7 1 0.000290167 -0.000027418 0.000312127 8 1 0.000465060 0.000677139 0.000853279 9 1 -0.001970293 0.000963783 0.001377499 10 1 0.000908979 -0.001827768 0.000165795 11 1 0.001507361 -0.000119381 -0.003715865 12 1 0.000543474 0.000057773 0.002011830 13 1 -0.000145707 0.000125231 -0.000301748 14 1 -0.000128167 -0.000727643 -0.000841895 15 6 -0.012267943 0.008752898 0.002123058 16 6 0.000893265 0.002345190 -0.002246363 17 6 -0.000892403 -0.004969592 -0.008369876 18 6 -0.000784617 -0.040410138 0.010453225 19 8 0.004907925 -0.003645390 0.002993939 20 8 0.014004377 -0.011149624 -0.003248432 21 8 -0.004587883 0.049051954 -0.009946053 22 1 -0.003292985 -0.000300708 0.003044031 23 1 -0.000086309 0.001529027 0.002632826 ------------------------------------------------------------------- Cartesian Forces: Max 0.049051954 RMS 0.008660298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050052882 RMS 0.004165376 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 --- -0.06516 -0.00235 0.00734 0.00814 0.01063 Eigenvalues --- 0.01112 0.01455 0.01661 0.01929 0.02027 Eigenvalues --- 0.02312 0.02479 0.02806 0.03111 0.03566 Eigenvalues --- 0.03808 0.04019 0.04084 0.04213 0.04448 Eigenvalues --- 0.04613 0.04756 0.05324 0.06606 0.07684 Eigenvalues --- 0.08370 0.08795 0.09288 0.10529 0.11039 Eigenvalues --- 0.11190 0.11252 0.12313 0.12564 0.15117 Eigenvalues --- 0.15425 0.16437 0.18025 0.19779 0.27424 Eigenvalues --- 0.31720 0.32526 0.34793 0.38015 0.38392 Eigenvalues --- 0.39047 0.39204 0.39989 0.40388 0.40821 Eigenvalues --- 0.41525 0.41645 0.42482 0.44521 0.46493 Eigenvalues --- 0.49357 0.51380 0.54112 0.60589 0.64086 Eigenvalues --- 0.69629 0.80112 0.915151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D94 D83 1 0.57211 0.34444 0.20704 -0.18173 0.17445 D93 D55 D46 D56 D80 1 -0.16749 0.16502 -0.15675 0.15395 0.15261 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05489 -0.10909 0.00380 -0.06516 2 R2 -0.03926 0.07695 -0.00097 -0.00235 3 R3 -0.00589 0.00422 0.00266 0.00734 4 R4 0.05163 -0.01501 0.00034 0.00814 5 R5 -0.00249 -0.00236 0.00440 0.01063 6 R6 -0.16927 0.34444 -0.00202 0.01112 7 R7 0.18008 0.20704 0.00047 0.01455 8 R8 0.04581 0.01452 -0.00039 0.01661 9 R9 -0.00666 0.00873 0.00067 0.01929 10 R10 -0.00581 0.00280 -0.00116 0.02027 11 R11 0.04864 -0.02141 -0.00133 0.02312 12 R12 -0.00670 0.00968 -0.00026 0.02479 13 R13 -0.00585 0.00396 -0.00100 0.02806 14 R14 0.05107 -0.11839 -0.00034 0.03111 15 R15 -0.00258 0.00111 0.00043 0.03566 16 R16 -0.23154 0.57211 -0.00057 0.03808 17 R17 -0.00564 0.00381 -0.00062 0.04019 18 R18 0.03733 0.02760 0.00028 0.04084 19 R19 -0.00886 -0.00302 -0.00043 0.04213 20 R20 -0.06574 -0.06645 0.00035 0.04448 21 R21 0.05327 -0.13455 0.00033 0.04613 22 R22 0.00253 -0.02433 0.00132 0.04756 23 R23 0.03749 0.01407 -0.00092 0.05324 24 R24 -0.00013 -0.02584 0.00024 0.06606 25 R25 -0.00781 0.01025 -0.00169 0.07684 26 R26 -0.06983 0.04108 0.00014 0.08370 27 A1 -0.01360 0.01987 0.00032 0.08795 28 A2 0.00193 0.01380 -0.00010 0.09288 29 A3 0.01624 -0.03471 -0.00144 0.10529 30 A4 -0.04537 0.02451 -0.00015 0.11039 31 A5 -0.01263 0.00408 0.00012 0.11190 32 A6 0.07451 0.00606 0.00025 0.11252 33 A7 0.08214 0.02540 -0.00019 0.12313 34 A8 -0.01310 0.01222 -0.00216 0.12564 35 A9 0.07832 -0.06768 0.00146 0.15117 36 A10 0.05988 -0.09914 -0.00299 0.15425 37 A11 0.02054 -0.03970 0.00217 0.16437 38 A12 0.02757 -0.02772 0.00008 0.18025 39 A13 -0.02517 0.01199 -0.00179 0.19779 40 A14 0.00363 -0.01686 0.00133 0.27424 41 A15 0.00264 0.01107 0.00191 0.31720 42 A16 0.00348 -0.02102 -0.00360 0.32526 43 A17 0.01327 0.01855 -0.00198 0.34793 44 A18 0.00424 -0.00533 0.00112 0.38015 45 A19 -0.02941 0.01112 0.00123 0.38392 46 A20 0.00780 -0.02368 -0.00018 0.39047 47 A21 0.01059 0.02525 0.00026 0.39204 48 A22 0.00355 -0.02488 0.00174 0.39989 49 A23 0.00834 0.01128 -0.00120 0.40388 50 A24 0.00070 -0.00075 0.00012 0.40821 51 A25 -0.04576 0.05225 -0.00140 0.41525 52 A26 -0.01020 0.00377 0.00244 0.41645 53 A27 0.08686 -0.12126 -0.00397 0.42482 54 A28 -0.01287 0.00813 -0.00263 0.44521 55 A29 0.08092 -0.04402 0.00476 0.46493 56 A30 0.00767 0.00105 0.00203 0.49357 57 A31 -0.01524 0.01748 0.00321 0.51380 58 A32 0.01661 -0.03575 0.00595 0.54112 59 A33 0.00185 0.02044 -0.01111 0.60589 60 A34 -0.00275 -0.00825 0.00431 0.64086 61 A35 -0.00571 0.00924 -0.00668 0.69629 62 A36 0.00885 -0.00044 0.04483 0.80112 63 A37 -0.00612 -0.02012 0.02497 0.91515 64 A38 -0.00181 -0.01055 0.000001000.00000 65 A39 0.17920 -0.04913 0.000001000.00000 66 A40 -0.00804 0.01275 0.000001000.00000 67 A41 -0.02833 -0.01133 0.000001000.00000 68 A42 -0.06211 0.04087 0.000001000.00000 69 A43 0.00474 -0.01139 0.000001000.00000 70 A44 -0.01373 -0.00476 0.000001000.00000 71 A45 0.18313 -0.14560 0.000001000.00000 72 A46 -0.01025 0.02319 0.000001000.00000 73 A47 -0.06494 0.06905 0.000001000.00000 74 A48 -0.03290 0.00443 0.000001000.00000 75 A49 -0.00165 -0.01207 0.000001000.00000 76 A50 0.00234 0.01720 0.000001000.00000 77 A51 0.00015 -0.00462 0.000001000.00000 78 A52 0.02493 -0.02000 0.000001000.00000 79 A53 -0.16045 0.07716 0.000001000.00000 80 D1 0.18528 -0.10520 0.000001000.00000 81 D2 -0.01153 0.00886 0.000001000.00000 82 D3 0.05272 -0.03275 0.000001000.00000 83 D4 0.07132 -0.00952 0.000001000.00000 84 D5 0.21257 -0.11501 0.000001000.00000 85 D6 0.01576 -0.00095 0.000001000.00000 86 D7 0.08001 -0.04256 0.000001000.00000 87 D8 0.09861 -0.01933 0.000001000.00000 88 D9 0.00063 -0.03674 0.000001000.00000 89 D10 0.02221 -0.02016 0.000001000.00000 90 D11 -0.02477 -0.03274 0.000001000.00000 91 D12 -0.00318 -0.01616 0.000001000.00000 92 D13 -0.17916 0.10627 0.000001000.00000 93 D14 -0.18893 0.07520 0.000001000.00000 94 D15 -0.18042 0.06525 0.000001000.00000 95 D16 0.01145 -0.00247 0.000001000.00000 96 D17 0.00168 -0.03355 0.000001000.00000 97 D18 0.01019 -0.04350 0.000001000.00000 98 D19 -0.05042 0.07583 0.000001000.00000 99 D20 -0.06019 0.04475 0.000001000.00000 100 D21 -0.05168 0.03480 0.000001000.00000 101 D22 -0.05127 0.08446 0.000001000.00000 102 D23 -0.06104 0.05338 0.000001000.00000 103 D24 -0.05252 0.04344 0.000001000.00000 104 D25 -0.03425 0.00061 0.000001000.00000 105 D26 -0.02254 -0.00207 0.000001000.00000 106 D27 -0.02000 -0.02555 0.000001000.00000 107 D28 -0.01226 -0.01649 0.000001000.00000 108 D29 -0.00054 -0.01917 0.000001000.00000 109 D30 0.00199 -0.04265 0.000001000.00000 110 D31 -0.02614 0.00014 0.000001000.00000 111 D32 -0.01442 -0.00254 0.000001000.00000 112 D33 -0.01189 -0.02602 0.000001000.00000 113 D34 0.01538 -0.01764 0.000001000.00000 114 D35 -0.00507 -0.03664 0.000001000.00000 115 D36 -0.01978 -0.01296 0.000001000.00000 116 D37 0.01309 0.02539 0.000001000.00000 117 D38 0.00345 -0.01617 0.000001000.00000 118 D39 0.01498 -0.01609 0.000001000.00000 119 D40 0.02358 0.05429 0.000001000.00000 120 D41 0.01394 0.01274 0.000001000.00000 121 D42 0.02547 0.01282 0.000001000.00000 122 D43 0.00896 0.06162 0.000001000.00000 123 D44 -0.00068 0.02007 0.000001000.00000 124 D45 0.01085 0.02015 0.000001000.00000 125 D46 0.15909 -0.15675 0.000001000.00000 126 D47 -0.02994 0.01837 0.000001000.00000 127 D48 0.02273 -0.04477 0.000001000.00000 128 D49 0.16551 -0.11616 0.000001000.00000 129 D50 -0.02352 0.05896 0.000001000.00000 130 D51 0.02915 -0.00418 0.000001000.00000 131 D52 0.15848 -0.10767 0.000001000.00000 132 D53 -0.03055 0.06745 0.000001000.00000 133 D54 0.02211 0.00431 0.000001000.00000 134 D55 -0.17696 0.16502 0.000001000.00000 135 D56 -0.20015 0.15395 0.000001000.00000 136 D57 0.02159 -0.01872 0.000001000.00000 137 D58 -0.00161 -0.02978 0.000001000.00000 138 D59 -0.03487 0.00571 0.000001000.00000 139 D60 -0.05806 -0.00535 0.000001000.00000 140 D61 -0.01239 0.04693 0.000001000.00000 141 D62 0.00371 0.02722 0.000001000.00000 142 D63 -0.00131 0.05515 0.000001000.00000 143 D64 0.00645 0.01825 0.000001000.00000 144 D65 0.02255 -0.00147 0.000001000.00000 145 D66 0.01752 0.02647 0.000001000.00000 146 D67 0.00224 0.01871 0.000001000.00000 147 D68 0.01834 -0.00100 0.000001000.00000 148 D69 0.01332 0.02694 0.000001000.00000 149 D70 0.01720 -0.01267 0.000001000.00000 150 D71 0.00995 -0.02808 0.000001000.00000 151 D72 -0.18028 0.05894 0.000001000.00000 152 D73 0.04804 0.03077 0.000001000.00000 153 D74 0.04079 0.01535 0.000001000.00000 154 D75 -0.14945 0.10238 0.000001000.00000 155 D76 -0.01501 0.03380 0.000001000.00000 156 D77 -0.03920 -0.00059 0.000001000.00000 157 D78 0.00884 -0.01353 0.000001000.00000 158 D79 -0.00967 -0.01300 0.000001000.00000 159 D80 -0.20419 0.15261 0.000001000.00000 160 D81 0.01953 0.00830 0.000001000.00000 161 D82 0.00102 0.00884 0.000001000.00000 162 D83 -0.19350 0.17445 0.000001000.00000 163 D84 0.22076 -0.07037 0.000001000.00000 164 D85 0.20225 -0.06984 0.000001000.00000 165 D86 0.00773 0.09578 0.000001000.00000 166 D87 0.08698 -0.05117 0.000001000.00000 167 D88 -0.12923 0.04313 0.000001000.00000 168 D89 -0.01573 0.00618 0.000001000.00000 169 D90 -0.03957 -0.00807 0.000001000.00000 170 D91 -0.01168 0.01267 0.000001000.00000 171 D92 -0.03552 -0.00157 0.000001000.00000 172 D93 0.18398 -0.16749 0.000001000.00000 173 D94 0.16014 -0.18173 0.000001000.00000 174 D95 0.01557 -0.02806 0.000001000.00000 175 D96 0.03408 -0.01631 0.000001000.00000 RFO step: Lambda0=2.212239048D-04 Lambda=-6.34923441D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06577120 RMS(Int)= 0.00287498 Iteration 2 RMS(Cart)= 0.00318656 RMS(Int)= 0.00072762 Iteration 3 RMS(Cart)= 0.00000592 RMS(Int)= 0.00072759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62473 -0.00063 0.00000 0.01840 0.01885 2.64357 R2 2.64582 -0.00003 0.00000 -0.00870 -0.00855 2.63727 R3 2.07872 -0.00004 0.00000 0.00084 0.00084 2.07955 R4 2.81365 -0.00071 0.00000 -0.00081 -0.00043 2.81322 R5 2.08245 0.00092 0.00000 0.00322 0.00322 2.08567 R6 4.14780 0.00067 0.00000 0.02116 0.02084 4.16865 R7 4.63268 0.00026 0.00000 0.18370 0.18362 4.81630 R8 2.87390 0.00084 0.00000 0.00442 0.00458 2.87848 R9 2.12553 0.00014 0.00000 0.00151 0.00151 2.12705 R10 2.12528 0.00049 0.00000 0.00040 0.00040 2.12568 R11 2.81342 0.00135 0.00000 0.00287 0.00266 2.81608 R12 2.12583 0.00028 0.00000 0.00362 0.00362 2.12946 R13 2.12571 0.00006 0.00000 -0.00039 -0.00039 2.12532 R14 2.63528 -0.00554 0.00000 -0.01244 -0.01275 2.62254 R15 2.08313 -0.00036 0.00000 0.00030 0.00030 2.08343 R16 4.13055 0.00181 0.00000 -0.03587 -0.03592 4.09463 R17 2.07658 0.00012 0.00000 0.00210 0.00210 2.07868 R18 2.81715 0.00115 0.00000 -0.00067 -0.00061 2.81654 R19 2.66155 0.00124 0.00000 0.00741 0.00723 2.66877 R20 2.29113 0.01808 0.00000 0.04016 0.04016 2.33129 R21 2.66045 0.00004 0.00000 0.00876 0.00867 2.66913 R22 2.06026 0.00143 0.00000 0.00859 0.00914 2.06940 R23 2.81846 0.00104 0.00000 -0.01313 -0.01300 2.80546 R24 2.06613 -0.00012 0.00000 -0.00241 -0.00241 2.06372 R25 2.65992 0.00656 0.00000 0.00610 0.00585 2.66576 R26 2.26601 0.05005 0.00000 0.09769 0.09769 2.36370 A1 2.06851 0.00007 0.00000 0.00716 0.00676 2.07528 A2 2.10515 -0.00013 0.00000 -0.00810 -0.00789 2.09726 A3 2.09150 0.00011 0.00000 0.00350 0.00365 2.09515 A4 2.12003 -0.00081 0.00000 -0.00775 -0.00869 2.11133 A5 2.07236 0.00099 0.00000 0.00677 0.00650 2.07886 A6 1.61076 -0.00025 0.00000 -0.01140 -0.01155 1.59921 A7 1.45387 -0.00036 0.00000 -0.02066 -0.01946 1.43441 A8 2.01765 0.00007 0.00000 0.01544 0.01599 2.03364 A9 1.70551 0.00008 0.00000 0.00056 0.00057 1.70608 A10 2.15455 0.00049 0.00000 -0.01119 -0.01297 2.14159 A11 1.75760 -0.00050 0.00000 -0.02609 -0.02597 1.73163 A12 1.45531 -0.00036 0.00000 -0.00003 0.00016 1.45546 A13 1.97788 0.00025 0.00000 -0.00538 -0.00810 1.96977 A14 1.88732 -0.00001 0.00000 0.02126 0.02215 1.90947 A15 1.92882 -0.00085 0.00000 -0.00027 0.00050 1.92932 A16 1.92985 -0.00067 0.00000 -0.01058 -0.00951 1.92035 A17 1.89770 0.00084 0.00000 0.01137 0.01208 1.90978 A18 1.83720 0.00044 0.00000 -0.01750 -0.01795 1.81924 A19 1.98670 -0.00077 0.00000 -0.00338 -0.00731 1.97938 A20 1.91522 -0.00011 0.00000 -0.01388 -0.01328 1.90194 A21 1.91072 0.00035 0.00000 0.01634 0.01739 1.92811 A22 1.87412 0.00030 0.00000 -0.02701 -0.02629 1.84782 A23 1.90842 0.00066 0.00000 0.00999 0.01122 1.91964 A24 1.86452 -0.00042 0.00000 0.01869 0.01833 1.88285 A25 2.09150 0.00012 0.00000 -0.03174 -0.03358 2.05792 A26 2.01824 0.00039 0.00000 0.00638 0.00788 2.02612 A27 1.73411 0.00019 0.00000 0.05489 0.05516 1.78927 A28 2.10577 -0.00048 0.00000 0.01736 0.01757 2.12335 A29 1.59747 0.00032 0.00000 0.01292 0.01376 1.61123 A30 1.72821 -0.00063 0.00000 -0.04762 -0.04772 1.68049 A31 2.05730 0.00109 0.00000 -0.00395 -0.00509 2.05221 A32 2.10112 -0.00038 0.00000 0.00243 0.00308 2.10421 A33 2.11239 -0.00070 0.00000 0.00075 0.00124 2.11363 A34 1.90159 -0.00075 0.00000 0.00395 0.00385 1.90544 A35 2.35467 -0.00030 0.00000 -0.00363 -0.00360 2.35107 A36 2.02681 0.00105 0.00000 -0.00043 -0.00038 2.02644 A37 1.78350 -0.00064 0.00000 -0.04787 -0.04892 1.73458 A38 1.83764 0.00076 0.00000 -0.00796 -0.00815 1.82949 A39 1.57154 -0.00053 0.00000 0.08724 0.08844 1.65998 A40 1.86781 0.00076 0.00000 -0.00844 -0.00927 1.85854 A41 2.05732 0.00059 0.00000 0.02523 0.02554 2.08286 A42 2.23494 -0.00116 0.00000 -0.03856 -0.03899 2.19594 A43 1.91035 -0.00104 0.00000 0.00743 0.00612 1.91648 A44 1.75962 -0.00118 0.00000 -0.06952 -0.06923 1.69038 A45 1.56711 0.00010 0.00000 0.01026 0.01069 1.57780 A46 1.86320 0.00197 0.00000 0.01085 0.01040 1.87359 A47 2.18050 -0.00006 0.00000 0.00596 0.00601 2.18651 A48 2.09251 -0.00087 0.00000 0.00926 0.00877 2.10128 A49 1.90420 -0.00294 0.00000 -0.00438 -0.00439 1.89981 A50 2.36674 -0.00234 0.00000 -0.02872 -0.02873 2.33801 A51 2.01141 0.00528 0.00000 0.03343 0.03341 2.04483 A52 1.87998 0.00110 0.00000 0.00040 -0.00009 1.87990 A53 1.10918 0.00021 0.00000 -0.06959 -0.06981 1.03938 D1 0.53399 0.00018 0.00000 0.00328 0.00279 0.53678 D2 -3.02677 0.00091 0.00000 0.04646 0.04611 -2.98066 D3 -1.21989 0.00037 0.00000 0.01099 0.01056 -1.20933 D4 -1.65400 0.00006 0.00000 0.03283 0.03321 -1.62079 D5 -2.81080 0.00050 0.00000 0.01802 0.01781 -2.79299 D6 -0.08838 0.00123 0.00000 0.06121 0.06114 -0.02724 D7 1.71850 0.00069 0.00000 0.02574 0.02558 1.74409 D8 1.28439 0.00038 0.00000 0.04757 0.04824 1.33263 D9 -0.00003 -0.00019 0.00000 -0.01538 -0.01491 -0.01494 D10 2.97492 -0.00015 0.00000 -0.02044 -0.01986 2.95505 D11 -2.94005 -0.00048 0.00000 -0.02861 -0.02853 -2.96859 D12 0.03489 -0.00044 0.00000 -0.03367 -0.03349 0.00140 D13 -0.45634 0.00028 0.00000 0.08681 0.08647 -0.36987 D14 1.68952 -0.00042 0.00000 0.08512 0.08488 1.77440 D15 -2.59127 -0.00035 0.00000 0.07606 0.07617 -2.51509 D16 3.09212 -0.00065 0.00000 0.04664 0.04616 3.13828 D17 -1.04521 -0.00134 0.00000 0.04494 0.04457 -1.00064 D18 0.95719 -0.00128 0.00000 0.03588 0.03587 0.99305 D19 1.24505 -0.00014 0.00000 0.07189 0.07126 1.31631 D20 -2.89228 -0.00084 0.00000 0.07019 0.06967 -2.82261 D21 -0.88988 -0.00077 0.00000 0.06113 0.06096 -0.82892 D22 1.35720 -0.00052 0.00000 0.04178 0.04193 1.39913 D23 -2.78013 -0.00121 0.00000 0.04008 0.04033 -2.73979 D24 -0.77773 -0.00115 0.00000 0.03102 0.03163 -0.74610 D25 2.99282 -0.00034 0.00000 -0.00353 -0.00287 2.98995 D26 1.04363 -0.00118 0.00000 0.02659 0.02726 1.07088 D27 -1.22063 0.00006 0.00000 0.03827 0.03731 -1.18332 D28 0.86030 0.00052 0.00000 0.00640 0.00799 0.86829 D29 -1.08889 -0.00032 0.00000 0.03652 0.03812 -1.05077 D30 2.93004 0.00092 0.00000 0.04820 0.04817 2.97821 D31 -1.19913 0.00055 0.00000 -0.00333 -0.00242 -1.20155 D32 3.13486 -0.00029 0.00000 0.02678 0.02771 -3.12061 D33 0.87060 0.00095 0.00000 0.03846 0.03776 0.90837 D34 1.90394 -0.00008 0.00000 0.03206 0.03173 1.93568 D35 -0.25203 0.00103 0.00000 0.05971 0.05931 -0.19272 D36 -2.28372 0.00108 0.00000 0.04319 0.04245 -2.24126 D37 -0.09999 0.00022 0.00000 -0.14556 -0.14537 -0.24537 D38 2.00057 0.00001 0.00000 -0.19255 -0.19263 1.80794 D39 -2.24157 -0.00036 0.00000 -0.16846 -0.16804 -2.40961 D40 -2.22219 0.00054 0.00000 -0.16156 -0.16136 -2.38355 D41 -0.12163 0.00033 0.00000 -0.20855 -0.20862 -0.33025 D42 1.91942 -0.00004 0.00000 -0.18446 -0.18403 1.73539 D43 2.05214 -0.00009 0.00000 -0.14122 -0.14143 1.91071 D44 -2.13048 -0.00030 0.00000 -0.18821 -0.18869 -2.31917 D45 -0.08943 -0.00067 0.00000 -0.16412 -0.16410 -0.25353 D46 0.61450 -0.00004 0.00000 0.14461 0.14415 0.75864 D47 -2.91125 -0.00005 0.00000 0.12725 0.12735 -2.78391 D48 -1.08229 -0.00056 0.00000 0.10410 0.10493 -0.97736 D49 -1.50902 0.00038 0.00000 0.18359 0.18313 -1.32590 D50 1.24841 0.00037 0.00000 0.16624 0.16633 1.41474 D51 3.07737 -0.00014 0.00000 0.14308 0.14391 -3.06190 D52 2.75733 0.00038 0.00000 0.17097 0.17016 2.92749 D53 -0.76842 0.00037 0.00000 0.15362 0.15336 -0.61506 D54 1.06054 -0.00014 0.00000 0.13046 0.13094 1.19148 D55 -0.58305 -0.00007 0.00000 -0.05715 -0.05627 -0.63932 D56 2.72632 -0.00014 0.00000 -0.05222 -0.05147 2.67485 D57 2.96217 -0.00025 0.00000 -0.03572 -0.03545 2.92672 D58 -0.01164 -0.00033 0.00000 -0.03080 -0.03065 -0.04229 D59 1.19195 0.00037 0.00000 0.00964 0.00969 1.20165 D60 -1.78186 0.00029 0.00000 0.01457 0.01450 -1.76736 D61 1.06719 0.00025 0.00000 0.00944 0.00887 1.07606 D62 -0.89204 -0.00105 0.00000 0.02668 0.02637 -0.86568 D63 -2.99418 -0.00005 0.00000 0.02245 0.02200 -2.97218 D64 -1.03737 0.00003 0.00000 0.03214 0.03185 -1.00552 D65 -2.99661 -0.00126 0.00000 0.04937 0.04935 -2.94726 D66 1.18445 -0.00027 0.00000 0.04515 0.04498 1.22943 D67 3.12744 0.00053 0.00000 0.01790 0.01738 -3.13836 D68 1.16820 -0.00076 0.00000 0.03514 0.03488 1.20308 D69 -0.93393 0.00024 0.00000 0.03091 0.03051 -0.90342 D70 -1.99651 0.00032 0.00000 0.08881 0.08810 -1.90841 D71 -0.07004 0.00116 0.00000 0.05766 0.05743 -0.01261 D72 2.60053 0.00113 0.00000 0.00682 0.00572 2.60625 D73 1.12802 0.00023 0.00000 0.08037 0.08020 1.20822 D74 3.05448 0.00108 0.00000 0.04923 0.04953 3.10402 D75 -0.55813 0.00104 0.00000 -0.00161 -0.00218 -0.56031 D76 0.11632 -0.00116 0.00000 -0.03542 -0.03557 0.08074 D77 -3.01181 -0.00108 0.00000 -0.02872 -0.02927 -3.04109 D78 -0.00416 0.00002 0.00000 -0.04327 -0.04383 -0.04798 D79 1.88628 -0.00086 0.00000 -0.11459 -0.11558 1.77070 D80 -1.81933 0.00075 0.00000 -0.06617 -0.06651 -1.88584 D81 -1.89281 0.00012 0.00000 0.01670 0.01700 -1.87581 D82 -0.00237 -0.00075 0.00000 -0.05462 -0.05476 -0.05713 D83 2.57520 0.00085 0.00000 -0.00620 -0.00568 2.56952 D84 1.78329 -0.00057 0.00000 0.05003 0.04904 1.83233 D85 -2.60945 -0.00144 0.00000 -0.02128 -0.02272 -2.63217 D86 -0.03188 0.00017 0.00000 0.02714 0.02636 -0.00553 D87 1.81234 -0.00094 0.00000 -0.00367 -0.00119 1.81115 D88 -1.91288 -0.00023 0.00000 -0.05138 -0.04909 -1.96197 D89 2.06923 -0.00105 0.00000 0.01773 0.01684 2.08607 D90 -1.02449 -0.00140 0.00000 0.00703 0.00660 -1.01789 D91 0.07417 -0.00010 0.00000 0.03477 0.03496 0.10912 D92 -3.01955 -0.00044 0.00000 0.02406 0.02471 -2.99484 D93 -2.53744 -0.00185 0.00000 -0.00940 -0.01013 -2.54758 D94 0.65202 -0.00220 0.00000 -0.02011 -0.02038 0.63165 D95 -0.11799 0.00081 0.00000 0.00178 0.00175 -0.11624 D96 2.98658 0.00090 0.00000 0.00839 0.00833 2.99491 Item Value Threshold Converged? Maximum Force 0.050053 0.000450 NO RMS Force 0.004165 0.000300 NO Maximum Displacement 0.253442 0.001800 NO RMS Displacement 0.066175 0.001200 NO Predicted change in Energy=-4.760779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596610 1.211041 0.430918 2 6 0 -0.246950 1.175109 0.064724 3 6 0 0.614148 2.382653 0.193398 4 6 0 -0.186134 3.677868 0.240073 5 6 0 -1.606233 3.511872 -0.180028 6 6 0 -2.300168 2.408865 0.297237 7 1 0 -0.220697 4.049059 1.303480 8 1 0 0.309944 4.469559 -0.386039 9 1 0 1.252255 2.290331 1.116024 10 1 0 1.355030 2.430985 -0.651626 11 1 0 0.272079 0.202012 0.022014 12 1 0 -2.135914 0.276521 0.647295 13 1 0 -3.394400 2.430130 0.407634 14 1 0 -2.127328 4.428997 -0.500744 15 6 0 0.612618 1.602302 -2.625722 16 6 0 -0.755318 1.398331 -2.070214 17 6 0 -1.413048 2.645297 -2.156559 18 6 0 -0.433000 3.627058 -2.685369 19 8 0 0.747260 2.943804 -3.046088 20 8 0 1.607656 0.886781 -2.766653 21 8 0 -0.440283 4.869500 -2.829691 22 1 0 -1.230153 0.415708 -2.160666 23 1 0 -2.482321 2.783689 -2.330128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398919 0.000000 3 C 2.513273 1.488693 0.000000 4 C 2.847999 2.509631 1.523224 0.000000 5 C 2.380582 2.714408 2.518863 1.490208 0.000000 6 C 1.395581 2.406641 2.916283 2.466329 1.387786 7 H 3.272438 3.129663 2.169367 1.126859 2.099780 8 H 3.862681 3.371456 2.187112 1.124670 2.152055 9 H 3.122542 2.143960 1.125585 2.182089 3.367917 10 H 3.372291 2.157943 1.124859 2.173714 3.187444 11 H 2.162717 1.103692 2.213952 3.512704 3.811044 12 H 1.100452 2.171414 3.493516 3.941654 3.381201 13 H 2.172272 3.405746 4.014549 3.446432 2.170956 14 H 3.391887 3.800443 3.490709 2.209353 1.102506 15 C 3.791678 2.856545 2.925130 3.627500 3.814600 16 C 2.645471 2.205953 2.822812 3.295100 2.960391 17 C 2.964089 2.907806 3.114611 2.883638 2.166783 18 C 4.111250 3.689130 3.306412 2.936279 2.768841 19 O 4.537154 3.714012 3.290422 3.494128 3.751790 20 O 4.538384 3.396968 3.462166 4.477528 4.889869 21 O 5.035174 4.697183 4.054047 3.302730 3.197391 22 H 2.735536 2.548674 3.579377 4.182728 3.694671 23 H 3.298648 3.649620 4.014615 3.560613 2.433251 6 7 8 9 10 6 C 0.000000 7 H 2.833190 0.000000 8 H 3.394998 1.820130 0.000000 9 H 3.647488 2.301706 2.809479 0.000000 10 H 3.776414 2.987226 2.306192 1.776213 0.000000 11 H 3.400354 4.084698 4.287178 2.553171 2.568053 12 H 2.167120 4.281435 4.963020 3.969235 4.302976 13 H 1.099992 3.673672 4.302482 4.702421 4.866119 14 H 2.178895 2.652324 2.440307 4.313863 4.017666 15 C 4.204587 4.703154 3.650884 3.857872 2.266042 16 C 3.002094 4.323655 3.661102 3.870158 2.744510 17 C 2.619923 3.919709 3.071054 4.235521 3.158007 18 C 3.723741 4.016724 2.559041 4.367780 2.960363 19 O 4.555304 4.590999 3.097585 4.243256 2.523057 20 O 5.193770 5.468900 4.493070 4.143844 2.630917 21 O 4.392217 4.219531 2.587321 5.008538 3.730076 22 H 3.340493 5.120601 4.685606 4.518103 3.608561 23 H 2.660210 4.463094 3.797155 5.105528 4.203217 11 12 13 14 15 11 H 0.000000 12 H 2.488968 0.000000 13 H 4.307701 2.505845 0.000000 14 H 4.888542 4.308263 2.534974 0.000000 15 C 3.014513 4.474903 5.093401 4.473594 0.000000 16 C 2.619952 3.247978 3.764186 3.678395 1.490450 17 C 3.681777 3.741020 3.247636 2.536436 2.326214 18 C 4.422443 5.023213 4.446256 2.878618 2.279586 19 O 4.142037 5.391490 5.417139 4.116774 1.412255 20 O 3.166913 5.103114 6.121976 5.624211 1.233666 21 O 5.515898 6.005002 5.015735 2.909322 3.438718 22 H 2.658282 2.953713 3.916379 4.434722 2.240555 23 H 4.447961 3.907805 2.907272 2.485901 3.325914 16 17 18 19 20 16 C 0.000000 17 C 1.412441 0.000000 18 C 2.334423 1.484584 0.000000 19 O 2.366126 2.355270 1.410662 0.000000 20 O 2.516019 3.548132 3.417602 2.247156 0.000000 21 O 3.567220 2.519217 1.250817 2.272749 4.478848 22 H 1.095079 2.237082 3.350155 3.329475 2.939777 23 H 2.229196 1.092074 2.244368 3.311862 4.529540 21 22 23 21 O 0.000000 22 H 4.572499 0.000000 23 H 2.961433 2.684023 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 -2.202708 -0.972519 -0.574341 2 6 0 -1.204038 -1.460189 0.275252 3 6 0 -0.779507 -0.692729 1.478160 4 6 0 -1.124409 0.788154 1.387393 5 6 0 -1.501376 1.225155 0.013477 6 6 0 -2.351540 0.407660 -0.717874 7 1 0 -2.023582 0.995228 2.034248 8 1 0 -0.272289 1.414667 1.769828 9 1 0 -1.252102 -1.143103 2.395090 10 1 0 0.325849 -0.809436 1.651001 11 1 0 -0.980267 -2.540958 0.275942 12 1 0 -2.737172 -1.657483 -1.249743 13 1 0 -3.002058 0.821474 -1.502454 14 1 0 -1.419289 2.305355 -0.191335 15 6 0 1.572935 -1.020032 -0.229257 16 6 0 0.383699 -0.771571 -1.092638 17 6 0 0.221572 0.630013 -1.157934 18 6 0 1.252067 1.236334 -0.277909 19 8 0 2.108283 0.217662 0.190243 20 8 0 2.143899 -2.029211 0.192039 21 8 0 1.470722 2.398326 0.130146 22 1 0 0.141136 -1.482571 -1.889406 23 1 0 -0.163639 1.180962 -2.018570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2127313 0.8902074 0.6812436 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 470.6512593230 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999308 0.017568 -0.001285 -0.032749 Ang= 4.26 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) = -0.445908691715E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-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 0.007713312 -0.004432248 -0.001170961 2 6 -0.007849433 -0.002346600 0.000743088 3 6 0.000217865 0.002147050 -0.000466516 4 6 0.001396626 -0.000030537 -0.000961588 5 6 0.002026330 0.005284921 -0.000419932 6 6 -0.005419288 -0.004232743 -0.000193019 7 1 0.002044105 0.001532832 -0.000705554 8 1 0.000510086 -0.001323133 0.001135256 9 1 -0.003364188 -0.000367809 0.001723547 10 1 0.000753745 -0.000399136 0.000525143 11 1 0.000606027 0.001772892 -0.002036412 12 1 0.000551865 0.000335927 0.001098780 13 1 0.000143956 -0.000402758 -0.000250363 14 1 -0.000326441 -0.000173281 0.000912039 15 6 0.018919487 -0.015201989 -0.002035111 16 6 0.001494803 0.003670643 -0.004484872 17 6 0.000270778 -0.001084491 -0.000946180 18 6 0.001741368 0.052061835 -0.008150963 19 8 -0.001501690 0.004716089 0.004083441 20 8 -0.022976528 0.016884923 0.001098373 21 8 0.002883262 -0.060935500 0.003597824 22 1 0.001057608 0.001767824 0.005267194 23 1 -0.000893656 0.000755289 0.001636786 ------------------------------------------------------------------- Cartesian Forces: Max 0.060935500 RMS 0.010973358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060959396 RMS 0.005273717 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 --- -0.06517 -0.00490 0.00695 0.00810 0.01043 Eigenvalues --- 0.01112 0.01476 0.01690 0.01927 0.02024 Eigenvalues --- 0.02303 0.02479 0.02797 0.03123 0.03562 Eigenvalues --- 0.03816 0.04018 0.04078 0.04196 0.04440 Eigenvalues --- 0.04602 0.04748 0.05319 0.06609 0.07678 Eigenvalues --- 0.08324 0.08795 0.09282 0.10525 0.11051 Eigenvalues --- 0.11189 0.11236 0.12269 0.12596 0.14993 Eigenvalues --- 0.15452 0.16320 0.17956 0.19610 0.27336 Eigenvalues --- 0.31447 0.32527 0.34799 0.37943 0.38387 Eigenvalues --- 0.39047 0.39203 0.39958 0.40378 0.40814 Eigenvalues --- 0.41517 0.41636 0.42502 0.44503 0.46508 Eigenvalues --- 0.49230 0.51286 0.54213 0.60653 0.64010 Eigenvalues --- 0.69654 0.82253 0.927101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D94 D83 1 0.57223 0.34526 0.20810 -0.18044 0.17408 D93 D55 D46 D80 D56 1 -0.16629 0.16267 -0.15680 0.15379 0.15215 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05510 -0.10790 -0.00003 -0.06517 2 R2 -0.03801 0.07585 -0.00184 -0.00490 3 R3 -0.00658 0.00428 0.00525 0.00695 4 R4 0.05326 -0.01652 0.00037 0.00810 5 R5 -0.00340 -0.00214 -0.00029 0.01043 6 R6 -0.18384 0.34526 0.00019 0.01112 7 R7 0.14219 0.20810 -0.00181 0.01476 8 R8 0.04551 0.01458 0.00190 0.01690 9 R9 -0.00779 0.00878 0.00049 0.01927 10 R10 -0.00678 0.00281 -0.00013 0.02024 11 R11 0.04700 -0.02001 -0.00062 0.02303 12 R12 -0.00810 0.00971 -0.00049 0.02479 13 R13 -0.00673 0.00425 0.00048 0.02797 14 R14 0.05473 -0.11966 -0.00254 0.03123 15 R15 -0.00313 0.00120 0.00127 0.03562 16 R16 -0.23652 0.57223 0.00126 0.03816 17 R17 -0.00646 0.00394 0.00036 0.04018 18 R18 0.03710 0.02774 0.00002 0.04078 19 R19 -0.00923 -0.00352 -0.00011 0.04196 20 R20 -0.06951 -0.06401 0.00051 0.04440 21 R21 0.05211 -0.13242 0.00015 0.04602 22 R22 0.00425 -0.02684 0.00240 0.04748 23 R23 0.03815 0.01377 0.00071 0.05319 24 R24 -0.00015 -0.02595 -0.00218 0.06609 25 R25 -0.00872 0.01013 0.00101 0.07678 26 R26 -0.08028 0.04709 0.00143 0.08324 27 A1 -0.01619 0.02169 0.00174 0.08795 28 A2 0.00387 0.01264 -0.00082 0.09282 29 A3 0.01663 -0.03545 0.00166 0.10525 30 A4 -0.04292 0.02304 0.00057 0.11051 31 A5 -0.00997 0.00187 0.00018 0.11189 32 A6 0.07557 0.00621 0.00049 0.11236 33 A7 0.08669 0.02430 0.00086 0.12269 34 A8 -0.01346 0.01155 0.00183 0.12596 35 A9 0.08074 -0.06892 0.00006 0.14993 36 A10 0.06017 -0.09606 0.00337 0.15452 37 A11 0.02355 -0.03738 -0.00215 0.16320 38 A12 0.02893 -0.02877 -0.00096 0.17956 39 A13 -0.02317 0.01252 -0.00158 0.19610 40 A14 0.00135 -0.01722 0.00045 0.27336 41 A15 0.00121 0.01124 -0.00112 0.31447 42 A16 0.00363 -0.02086 0.00399 0.32527 43 A17 0.01246 0.01811 0.00153 0.34799 44 A18 0.00704 -0.00553 -0.00513 0.37943 45 A19 -0.03048 0.01592 -0.00038 0.38387 46 A20 0.00970 -0.02564 -0.00114 0.39047 47 A21 0.00873 0.02386 0.00022 0.39203 48 A22 0.00615 -0.02646 -0.00073 0.39958 49 A23 0.00868 0.00838 0.00072 0.40378 50 A24 -0.00173 0.00051 0.00003 0.40814 51 A25 -0.04987 0.05899 -0.00149 0.41517 52 A26 -0.01038 0.00166 -0.00340 0.41636 53 A27 0.08341 -0.12345 0.00519 0.42502 54 A28 -0.01366 0.00779 0.00413 0.44503 55 A29 0.08282 -0.04780 -0.00426 0.46508 56 A30 0.01384 0.00291 -0.00569 0.49230 57 A31 -0.01652 0.01929 -0.00493 0.51286 58 A32 0.01802 -0.03675 -0.01349 0.54213 59 A33 0.00220 0.01965 -0.01161 0.60653 60 A34 -0.00340 -0.00758 -0.00633 0.64010 61 A35 -0.00630 0.00888 0.00632 0.69654 62 A36 0.01030 -0.00051 -0.04762 0.82253 63 A37 -0.00019 -0.01844 -0.04391 0.92710 64 A38 0.00155 -0.01181 0.000001000.00000 65 A39 0.17163 -0.05064 0.000001000.00000 66 A40 -0.00790 0.01266 0.000001000.00000 67 A41 -0.03438 -0.00874 0.000001000.00000 68 A42 -0.06459 0.04243 0.000001000.00000 69 A43 0.00189 -0.00869 0.000001000.00000 70 A44 -0.00232 -0.00649 0.000001000.00000 71 A45 0.17974 -0.14485 0.000001000.00000 72 A46 -0.00968 0.02278 0.000001000.00000 73 A47 -0.06561 0.06770 0.000001000.00000 74 A48 -0.02574 -0.00346 0.000001000.00000 75 A49 -0.00245 -0.01124 0.000001000.00000 76 A50 0.00485 0.01541 0.000001000.00000 77 A51 -0.00178 -0.00376 0.000001000.00000 78 A52 0.02575 -0.01989 0.000001000.00000 79 A53 -0.15136 0.07510 0.000001000.00000 80 D1 0.18696 -0.10573 0.000001000.00000 81 D2 -0.01759 0.00755 0.000001000.00000 82 D3 0.05153 -0.03174 0.000001000.00000 83 D4 0.07086 -0.01215 0.000001000.00000 84 D5 0.21462 -0.11633 0.000001000.00000 85 D6 0.01007 -0.00306 0.000001000.00000 86 D7 0.07919 -0.04235 0.000001000.00000 87 D8 0.09853 -0.02276 0.000001000.00000 88 D9 0.00440 -0.03814 0.000001000.00000 89 D10 0.02846 -0.02186 0.000001000.00000 90 D11 -0.02182 -0.03285 0.000001000.00000 91 D12 0.00223 -0.01657 0.000001000.00000 92 D13 -0.19085 0.10515 0.000001000.00000 93 D14 -0.20122 0.07441 0.000001000.00000 94 D15 -0.19131 0.06419 0.000001000.00000 95 D16 0.00771 -0.00324 0.000001000.00000 96 D17 -0.00266 -0.03398 0.000001000.00000 97 D18 0.00725 -0.04420 0.000001000.00000 98 D19 -0.06015 0.07454 0.000001000.00000 99 D20 -0.07052 0.04380 0.000001000.00000 100 D21 -0.06061 0.03358 0.000001000.00000 101 D22 -0.05812 0.08586 0.000001000.00000 102 D23 -0.06849 0.05512 0.000001000.00000 103 D24 -0.05858 0.04490 0.000001000.00000 104 D25 -0.03215 0.00051 0.000001000.00000 105 D26 -0.02406 -0.00352 0.000001000.00000 106 D27 -0.02549 -0.02473 0.000001000.00000 107 D28 -0.01138 -0.01594 0.000001000.00000 108 D29 -0.00329 -0.01997 0.000001000.00000 109 D30 -0.00473 -0.04117 0.000001000.00000 110 D31 -0.02400 -0.00102 0.000001000.00000 111 D32 -0.01591 -0.00505 0.000001000.00000 112 D33 -0.01734 -0.02626 0.000001000.00000 113 D34 0.00953 -0.01722 0.000001000.00000 114 D35 -0.01099 -0.03853 0.000001000.00000 115 D36 -0.02610 -0.01398 0.000001000.00000 116 D37 0.03382 0.02646 0.000001000.00000 117 D38 0.02927 -0.01401 0.000001000.00000 118 D39 0.03825 -0.01489 0.000001000.00000 119 D40 0.04567 0.05519 0.000001000.00000 120 D41 0.04111 0.01472 0.000001000.00000 121 D42 0.05009 0.01385 0.000001000.00000 122 D43 0.02833 0.06318 0.000001000.00000 123 D44 0.02378 0.02271 0.000001000.00000 124 D45 0.03275 0.02183 0.000001000.00000 125 D46 0.14079 -0.15680 0.000001000.00000 126 D47 -0.04770 0.01649 0.000001000.00000 127 D48 0.01130 -0.04829 0.000001000.00000 128 D49 0.14221 -0.11695 0.000001000.00000 129 D50 -0.04628 0.05635 0.000001000.00000 130 D51 0.01271 -0.00844 0.000001000.00000 131 D52 0.13657 -0.10726 0.000001000.00000 132 D53 -0.05192 0.06603 0.000001000.00000 133 D54 0.00707 0.00125 0.000001000.00000 134 D55 -0.16961 0.16267 0.000001000.00000 135 D56 -0.19543 0.15215 0.000001000.00000 136 D57 0.02982 -0.02026 0.000001000.00000 137 D58 0.00400 -0.03078 0.000001000.00000 138 D59 -0.03688 0.00536 0.000001000.00000 139 D60 -0.06270 -0.00516 0.000001000.00000 140 D61 -0.01286 0.04689 0.000001000.00000 141 D62 -0.00175 0.02707 0.000001000.00000 142 D63 -0.00142 0.05193 0.000001000.00000 143 D64 0.00173 0.01997 0.000001000.00000 144 D65 0.01284 0.00015 0.000001000.00000 145 D66 0.01317 0.02500 0.000001000.00000 146 D67 0.00106 0.01917 0.000001000.00000 147 D68 0.01217 -0.00065 0.000001000.00000 148 D69 0.01250 0.02421 0.000001000.00000 149 D70 0.00423 -0.01302 0.000001000.00000 150 D71 0.00367 -0.02908 0.000001000.00000 151 D72 -0.18871 0.06043 0.000001000.00000 152 D73 0.03666 0.02921 0.000001000.00000 153 D74 0.03609 0.01315 0.000001000.00000 154 D75 -0.15628 0.10266 0.000001000.00000 155 D76 -0.01261 0.03664 0.000001000.00000 156 D77 -0.03805 0.00304 0.000001000.00000 157 D78 0.01212 -0.01057 0.000001000.00000 158 D79 0.00589 -0.01130 0.000001000.00000 159 D80 -0.19486 0.15379 0.000001000.00000 160 D81 0.01452 0.00972 0.000001000.00000 161 D82 0.00829 0.00898 0.000001000.00000 162 D83 -0.19246 0.17408 0.000001000.00000 163 D84 0.20954 -0.06649 0.000001000.00000 164 D85 0.20330 -0.06723 0.000001000.00000 165 D86 0.00255 0.09787 0.000001000.00000 166 D87 0.09497 -0.05400 0.000001000.00000 167 D88 -0.11685 0.03996 0.000001000.00000 168 D89 -0.01865 0.00782 0.000001000.00000 169 D90 -0.04014 -0.00633 0.000001000.00000 170 D91 -0.01721 0.01372 0.000001000.00000 171 D92 -0.03870 -0.00043 0.000001000.00000 172 D93 0.18620 -0.16629 0.000001000.00000 173 D94 0.16470 -0.18044 0.000001000.00000 174 D95 0.01716 -0.02891 0.000001000.00000 175 D96 0.03471 -0.01695 0.000001000.00000 RFO step: Lambda0=1.679195758D-08 Lambda=-9.30728569D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07314447 RMS(Int)= 0.00311168 Iteration 2 RMS(Cart)= 0.00354865 RMS(Int)= 0.00065624 Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00065620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64357 -0.00614 0.00000 -0.02057 -0.02017 2.62340 R2 2.63727 0.00229 0.00000 0.01002 0.01032 2.64758 R3 2.07955 -0.00034 0.00000 -0.00129 -0.00129 2.07827 R4 2.81322 0.00012 0.00000 -0.00432 -0.00430 2.80892 R5 2.08567 -0.00120 0.00000 -0.00487 -0.00487 2.08081 R6 4.16865 0.00092 0.00000 0.02051 0.01955 4.18820 R7 4.81630 -0.00291 0.00000 -0.01524 -0.01511 4.80119 R8 2.87848 -0.00178 0.00000 -0.00286 -0.00278 2.87569 R9 2.12705 -0.00046 0.00000 0.00009 0.00009 2.12714 R10 2.12568 0.00008 0.00000 -0.00205 -0.00205 2.12362 R11 2.81608 0.00232 0.00000 0.00584 0.00594 2.82203 R12 2.12946 -0.00022 0.00000 0.00102 0.00102 2.13047 R13 2.12532 -0.00134 0.00000 -0.00608 -0.00608 2.11924 R14 2.62254 0.00635 0.00000 0.01559 0.01545 2.63799 R15 2.08343 -0.00026 0.00000 -0.00170 -0.00170 2.08173 R16 4.09463 0.00138 0.00000 -0.01093 -0.01075 4.08387 R17 2.07868 -0.00018 0.00000 -0.00245 -0.00245 2.07624 R18 2.81654 -0.00202 0.00000 -0.00299 -0.00325 2.81329 R19 2.66877 -0.00246 0.00000 0.00032 0.00012 2.66889 R20 2.33129 -0.02845 0.00000 -0.04368 -0.04368 2.28762 R21 2.66913 -0.00215 0.00000 -0.01446 -0.01477 2.65436 R22 2.06940 -0.00075 0.00000 -0.01245 -0.01171 2.05769 R23 2.80546 0.00014 0.00000 0.00801 0.00830 2.81376 R24 2.06372 0.00071 0.00000 0.00097 0.00097 2.06469 R25 2.66576 -0.00719 0.00000 -0.00652 -0.00638 2.65938 R26 2.36370 -0.06096 0.00000 -0.11552 -0.11552 2.24818 A1 2.07528 0.00048 0.00000 -0.00095 -0.00164 2.07364 A2 2.09726 -0.00038 0.00000 0.00474 0.00498 2.10224 A3 2.09515 -0.00007 0.00000 0.00073 0.00079 2.09594 A4 2.11133 0.00111 0.00000 0.00351 0.00271 2.11404 A5 2.07886 -0.00052 0.00000 0.02133 0.02115 2.10001 A6 1.59921 -0.00015 0.00000 -0.00504 -0.00522 1.59399 A7 1.43441 -0.00064 0.00000 -0.03873 -0.03825 1.39616 A8 2.03364 -0.00059 0.00000 -0.00727 -0.00750 2.02614 A9 1.70608 0.00039 0.00000 -0.01399 -0.01400 1.69208 A10 2.14159 0.00057 0.00000 -0.00767 -0.00941 2.13218 A11 1.73163 -0.00015 0.00000 -0.02866 -0.02880 1.70283 A12 1.45546 -0.00010 0.00000 0.00804 0.00927 1.46473 A13 1.96977 0.00200 0.00000 0.00206 -0.00028 1.96950 A14 1.90947 -0.00160 0.00000 -0.00439 -0.00364 1.90583 A15 1.92932 -0.00042 0.00000 0.00244 0.00293 1.93226 A16 1.92035 -0.00034 0.00000 -0.01621 -0.01552 1.90483 A17 1.90978 -0.00081 0.00000 0.00948 0.01023 1.92001 A18 1.81924 0.00107 0.00000 0.00676 0.00643 1.82568 A19 1.97938 -0.00174 0.00000 -0.01827 -0.02068 1.95870 A20 1.90194 0.00008 0.00000 -0.01628 -0.01620 1.88575 A21 1.92811 -0.00011 0.00000 0.01832 0.01920 1.94731 A22 1.84782 0.00127 0.00000 -0.01046 -0.01050 1.83733 A23 1.91964 0.00152 0.00000 0.01762 0.01859 1.93822 A24 1.88285 -0.00098 0.00000 0.00853 0.00836 1.89121 A25 2.05792 -0.00036 0.00000 -0.01979 -0.02063 2.03730 A26 2.02612 0.00005 0.00000 0.01346 0.01405 2.04017 A27 1.78927 0.00136 0.00000 0.02247 0.02259 1.81186 A28 2.12335 0.00042 0.00000 0.00434 0.00468 2.12802 A29 1.61123 -0.00167 0.00000 0.01120 0.01087 1.62210 A30 1.68049 0.00013 0.00000 -0.02846 -0.02815 1.65234 A31 2.05221 -0.00152 0.00000 -0.00428 -0.00535 2.04686 A32 2.10421 0.00045 0.00000 0.00323 0.00361 2.10781 A33 2.11363 0.00110 0.00000 0.00467 0.00504 2.11867 A34 1.90544 0.00159 0.00000 -0.00067 -0.00263 1.90282 A35 2.35107 0.00055 0.00000 0.00668 0.00749 2.35856 A36 2.02644 -0.00212 0.00000 -0.00546 -0.00464 2.02180 A37 1.73458 0.00147 0.00000 -0.02368 -0.02268 1.71190 A38 1.82949 0.00064 0.00000 0.00694 0.00559 1.83508 A39 1.65998 -0.00188 0.00000 -0.01539 -0.01507 1.64491 A40 1.85854 -0.00073 0.00000 0.00613 0.00507 1.86361 A41 2.08286 -0.00024 0.00000 0.02260 0.02227 2.10513 A42 2.19594 0.00100 0.00000 -0.01017 -0.00918 2.18676 A43 1.91648 -0.00028 0.00000 -0.00806 -0.00961 1.90686 A44 1.69038 0.00220 0.00000 0.02111 0.02216 1.71254 A45 1.57780 -0.00066 0.00000 -0.02878 -0.02802 1.54978 A46 1.87359 -0.00199 0.00000 -0.00241 -0.00299 1.87061 A47 2.18651 0.00085 0.00000 0.01520 0.01548 2.20199 A48 2.10128 0.00066 0.00000 -0.00292 -0.00283 2.09845 A49 1.89981 0.00275 0.00000 0.00233 0.00118 1.90099 A50 2.33801 0.00293 0.00000 0.03152 0.03176 2.36977 A51 2.04483 -0.00567 0.00000 -0.03265 -0.03240 2.01243 A52 1.87990 -0.00144 0.00000 0.00374 0.00161 1.88151 A53 1.03938 0.00169 0.00000 0.01609 0.01568 1.05506 D1 0.53678 0.00049 0.00000 0.01931 0.01919 0.55597 D2 -2.98066 0.00032 0.00000 0.07128 0.07212 -2.90854 D3 -1.20933 -0.00002 0.00000 0.03836 0.03849 -1.17084 D4 -1.62079 -0.00004 0.00000 0.05199 0.05331 -1.56748 D5 -2.79299 0.00069 0.00000 0.04648 0.04604 -2.74695 D6 -0.02724 0.00052 0.00000 0.09845 0.09897 0.07173 D7 1.74409 0.00018 0.00000 0.06553 0.06534 1.80943 D8 1.33263 0.00015 0.00000 0.07916 0.08016 1.41279 D9 -0.01494 -0.00034 0.00000 -0.05741 -0.05703 -0.07196 D10 2.95505 -0.00003 0.00000 -0.03350 -0.03369 2.92136 D11 -2.96859 -0.00050 0.00000 -0.08499 -0.08425 -3.05283 D12 0.00140 -0.00019 0.00000 -0.06108 -0.06091 -0.05951 D13 -0.36987 -0.00088 0.00000 0.07470 0.07487 -0.29500 D14 1.77440 -0.00110 0.00000 0.05205 0.05220 1.82659 D15 -2.51509 -0.00096 0.00000 0.05905 0.05949 -2.45560 D16 3.13828 -0.00072 0.00000 0.01819 0.01825 -3.12666 D17 -1.00064 -0.00094 0.00000 -0.00446 -0.00442 -1.00506 D18 0.99305 -0.00079 0.00000 0.00254 0.00287 0.99593 D19 1.31631 -0.00059 0.00000 0.06078 0.06055 1.37686 D20 -2.82261 -0.00082 0.00000 0.03813 0.03788 -2.78473 D21 -0.82892 -0.00067 0.00000 0.04513 0.04518 -0.78374 D22 1.39913 -0.00050 0.00000 0.01749 0.01710 1.41623 D23 -2.73979 -0.00072 0.00000 -0.00515 -0.00557 -2.74536 D24 -0.74610 -0.00057 0.00000 0.00185 0.00173 -0.74437 D25 2.98995 0.00150 0.00000 0.07118 0.07052 3.06047 D26 1.07088 0.00160 0.00000 0.07082 0.07137 1.14225 D27 -1.18332 0.00108 0.00000 0.08595 0.08569 -1.09763 D28 0.86829 0.00036 0.00000 0.07014 0.07018 0.93847 D29 -1.05077 0.00046 0.00000 0.06978 0.07103 -0.97974 D30 2.97821 -0.00006 0.00000 0.08491 0.08535 3.06356 D31 -1.20155 0.00091 0.00000 0.08832 0.08773 -1.11382 D32 -3.12061 0.00102 0.00000 0.08796 0.08858 -3.03204 D33 0.90837 0.00049 0.00000 0.10309 0.10290 1.01127 D34 1.93568 0.00091 0.00000 0.07754 0.07774 2.01341 D35 -0.19272 -0.00013 0.00000 0.10110 0.10118 -0.09154 D36 -2.24126 0.00053 0.00000 0.10608 0.10600 -2.13526 D37 -0.24537 0.00004 0.00000 -0.12484 -0.12451 -0.36987 D38 1.80794 0.00061 0.00000 -0.16004 -0.15990 1.64804 D39 -2.40961 -0.00060 0.00000 -0.14870 -0.14836 -2.55797 D40 -2.38355 0.00095 0.00000 -0.10874 -0.10848 -2.49203 D41 -0.33025 0.00153 0.00000 -0.14394 -0.14387 -0.47412 D42 1.73539 0.00032 0.00000 -0.13260 -0.13233 1.60306 D43 1.91071 0.00030 0.00000 -0.11323 -0.11324 1.79747 D44 -2.31917 0.00088 0.00000 -0.14843 -0.14864 -2.46781 D45 -0.25353 -0.00033 0.00000 -0.13708 -0.13709 -0.39062 D46 0.75864 -0.00089 0.00000 0.09122 0.09065 0.84929 D47 -2.78391 -0.00052 0.00000 0.08739 0.08712 -2.69679 D48 -0.97736 0.00040 0.00000 0.07138 0.07190 -0.90547 D49 -1.32590 -0.00083 0.00000 0.12854 0.12815 -1.19774 D50 1.41474 -0.00047 0.00000 0.12472 0.12462 1.53936 D51 -3.06190 0.00046 0.00000 0.10870 0.10940 -2.95250 D52 2.92749 -0.00113 0.00000 0.11548 0.11486 3.04235 D53 -0.61506 -0.00077 0.00000 0.11165 0.11133 -0.50373 D54 1.19148 0.00016 0.00000 0.09564 0.09611 1.28759 D55 -0.63932 0.00030 0.00000 0.00306 0.00285 -0.63647 D56 2.67485 0.00007 0.00000 -0.02083 -0.02048 2.65437 D57 2.92672 0.00002 0.00000 0.00537 0.00474 2.93146 D58 -0.04229 -0.00021 0.00000 -0.01852 -0.01859 -0.06088 D59 1.20165 0.00086 0.00000 0.03138 0.03057 1.23222 D60 -1.76736 0.00063 0.00000 0.00749 0.00724 -1.76012 D61 1.07606 -0.00080 0.00000 0.05857 0.05750 1.13356 D62 -0.86568 0.00051 0.00000 0.05424 0.05389 -0.81179 D63 -2.97218 -0.00024 0.00000 0.05965 0.05937 -2.91280 D64 -1.00552 -0.00019 0.00000 0.07218 0.07174 -0.93378 D65 -2.94726 0.00111 0.00000 0.06785 0.06813 -2.87913 D66 1.22943 0.00036 0.00000 0.07327 0.07361 1.30304 D67 -3.13836 -0.00037 0.00000 0.06938 0.06869 -3.06967 D68 1.20308 0.00093 0.00000 0.06505 0.06508 1.26817 D69 -0.90342 0.00018 0.00000 0.07047 0.07057 -0.83285 D70 -1.90841 -0.00082 0.00000 0.09552 0.09673 -1.81167 D71 -0.01261 0.00021 0.00000 0.09598 0.09576 0.08315 D72 2.60625 0.00058 0.00000 0.12170 0.12266 2.72891 D73 1.20822 -0.00018 0.00000 0.12476 0.12557 1.33379 D74 3.10402 0.00085 0.00000 0.12521 0.12460 -3.05457 D75 -0.56031 0.00123 0.00000 0.15094 0.15150 -0.40881 D76 0.08074 -0.00098 0.00000 -0.11395 -0.11350 -0.03275 D77 -3.04109 -0.00152 0.00000 -0.13727 -0.13629 3.10580 D78 -0.04798 0.00088 0.00000 -0.08045 -0.08049 -0.12847 D79 1.77070 0.00238 0.00000 -0.06080 -0.06057 1.71013 D80 -1.88584 0.00152 0.00000 -0.04351 -0.04319 -1.92903 D81 -1.87581 -0.00072 0.00000 -0.05916 -0.05939 -1.93520 D82 -0.05713 0.00078 0.00000 -0.03950 -0.03948 -0.09660 D83 2.56952 -0.00008 0.00000 -0.02222 -0.02210 2.54742 D84 1.83233 -0.00058 0.00000 -0.10031 -0.10044 1.73189 D85 -2.63217 0.00091 0.00000 -0.08066 -0.08053 -2.71270 D86 -0.00553 0.00006 0.00000 -0.06337 -0.06315 -0.06868 D87 1.81115 0.00053 0.00000 -0.03175 -0.03103 1.78013 D88 -1.96197 0.00031 0.00000 0.00761 0.00843 -1.95354 D89 2.08607 -0.00113 0.00000 -0.03001 -0.03141 2.05466 D90 -1.01789 -0.00111 0.00000 -0.07078 -0.07218 -1.09007 D91 0.10912 -0.00117 0.00000 -0.02892 -0.02892 0.08021 D92 -2.99484 -0.00115 0.00000 -0.06969 -0.06969 -3.06453 D93 -2.54758 -0.00049 0.00000 -0.05158 -0.05153 -2.59911 D94 0.63165 -0.00047 0.00000 -0.09236 -0.09230 0.53934 D95 -0.11624 0.00133 0.00000 0.08896 0.08876 -0.02748 D96 2.99491 0.00149 0.00000 0.12337 0.12163 3.11654 Item Value Threshold Converged? Maximum Force 0.060959 0.000450 NO RMS Force 0.005274 0.000300 NO Maximum Displacement 0.304733 0.001800 NO RMS Displacement 0.073270 0.001200 NO Predicted change in Energy=-7.650404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557323 1.206842 0.449334 2 6 0 -0.223740 1.202661 0.063640 3 6 0 0.605076 2.433500 0.150450 4 6 0 -0.228972 3.698865 0.288086 5 6 0 -1.630292 3.506623 -0.190924 6 6 0 -2.305571 2.379128 0.279682 7 1 0 -0.320697 3.939000 1.385787 8 1 0 0.256096 4.570265 -0.224781 9 1 0 1.298901 2.351011 1.032977 10 1 0 1.286750 2.517146 -0.739039 11 1 0 0.327013 0.253092 -0.022656 12 1 0 -2.057220 0.270465 0.737074 13 1 0 -3.399939 2.366334 0.376274 14 1 0 -2.166428 4.404804 -0.536410 15 6 0 0.583826 1.539174 -2.636536 16 6 0 -0.786697 1.408402 -2.070075 17 6 0 -1.389203 2.673283 -2.170253 18 6 0 -0.351281 3.616392 -2.670565 19 8 0 0.819761 2.892819 -2.963064 20 8 0 1.492662 0.774120 -2.869238 21 8 0 -0.289453 4.787145 -2.872730 22 1 0 -1.313326 0.456045 -2.106709 23 1 0 -2.447512 2.870355 -2.357055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388244 0.000000 3 C 2.503994 1.486417 0.000000 4 C 2.828549 2.506279 1.521752 0.000000 5 C 2.388356 2.711352 2.502998 1.493354 0.000000 6 C 1.401039 2.400994 2.914022 2.460495 1.395964 7 H 3.141794 3.040563 2.156303 1.127398 2.094757 8 H 3.880146 3.413823 2.197351 1.121455 2.165858 9 H 3.131737 2.139336 1.125634 2.169324 3.378394 10 H 3.349310 2.157254 1.123773 2.179187 3.128678 11 H 2.164055 1.101116 2.204872 3.504144 3.800634 12 H 1.099771 2.164291 3.480039 3.911267 3.393548 13 H 2.178301 3.397075 4.011939 3.440704 2.180280 14 H 3.401421 3.793128 3.469734 2.220784 1.101605 15 C 3.770617 2.838371 2.927039 3.725361 3.841119 16 C 2.642330 2.216300 2.813998 3.334396 2.940305 17 C 3.006817 2.917415 3.069252 2.905406 2.161093 18 C 4.122406 3.649416 3.204993 2.962326 2.792229 19 O 4.487483 3.620284 3.154525 3.509918 3.750237 20 O 4.527977 3.425121 3.558070 4.635391 4.938905 21 O 5.046005 4.634124 3.934392 3.343466 3.260317 22 H 2.675179 2.540678 3.561651 4.174535 3.616175 23 H 3.381646 3.685937 3.974508 3.550369 2.401002 6 7 8 9 10 6 C 0.000000 7 H 2.756155 0.000000 8 H 3.408475 1.823490 0.000000 9 H 3.682454 2.295491 2.755809 0.000000 10 H 3.736524 3.020007 2.354146 1.779829 0.000000 11 H 3.397342 3.998644 4.322484 2.541691 2.561297 12 H 2.171946 4.110291 4.976433 3.959771 4.290527 13 H 1.098697 3.601961 4.311052 4.744533 4.819930 14 H 2.188317 2.705280 2.448084 4.323141 3.940654 15 C 4.190282 4.770368 3.887349 3.825668 2.247449 16 C 2.961527 4.308603 3.806561 3.855796 2.701879 17 C 2.632193 3.922903 3.176541 4.194097 3.038664 18 C 3.748871 4.069276 2.694558 4.247413 2.760848 19 O 4.532877 4.616020 3.260328 4.060969 2.303366 20 O 5.188288 5.604460 4.788838 4.213243 2.760125 21 O 4.449828 4.342268 2.712249 4.869514 3.491410 22 H 3.221438 5.031283 4.788689 4.502472 3.588740 23 H 2.685858 4.435562 3.840024 5.079139 4.085027 11 12 13 14 15 11 H 0.000000 12 H 2.502411 0.000000 13 H 4.302918 2.515102 0.000000 14 H 4.870103 4.327407 2.551451 0.000000 15 C 2.924436 4.468332 5.062766 4.492912 0.000000 16 C 2.601348 3.284694 3.705576 3.637886 1.488728 17 C 3.662635 3.830449 3.259153 2.504334 2.323030 18 C 4.333970 5.071239 4.487782 2.910493 2.278249 19 O 3.982079 5.370734 5.406869 4.134256 1.412318 20 O 3.119814 5.085354 6.083260 5.657994 1.210554 21 O 5.390787 6.046163 5.107981 3.021193 3.371605 22 H 2.659921 2.945322 3.764088 4.334319 2.247904 23 H 4.471853 4.060221 2.938068 2.397559 3.322523 16 17 18 19 20 16 C 0.000000 17 C 1.404626 0.000000 18 C 2.329248 1.488976 0.000000 19 O 2.362547 2.357173 1.407285 0.000000 20 O 2.497290 3.521441 3.393834 2.224968 0.000000 21 O 3.508192 2.484217 1.189687 2.197041 4.390936 22 H 1.088882 2.219446 3.351307 3.349817 2.925098 23 H 2.231137 1.092589 2.247008 3.323074 4.492383 21 22 23 21 O 0.000000 22 H 4.515920 0.000000 23 H 2.932102 2.679168 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 -2.163759 -1.087386 -0.493019 2 6 0 -1.147128 -1.447979 0.380854 3 6 0 -0.743750 -0.556731 1.499960 4 6 0 -1.238510 0.871715 1.325367 5 6 0 -1.557707 1.188875 -0.098581 6 6 0 -2.355076 0.269902 -0.782982 7 1 0 -2.215740 0.972874 1.878372 8 1 0 -0.513492 1.614092 1.750675 9 1 0 -1.145700 -0.970986 2.466336 10 1 0 0.372320 -0.563762 1.631127 11 1 0 -0.829078 -2.499171 0.460197 12 1 0 -2.706328 -1.854959 -1.063935 13 1 0 -3.001703 0.581211 -1.614905 14 1 0 -1.500626 2.247419 -0.398180 15 6 0 1.594737 -1.003250 -0.202878 16 6 0 0.398702 -0.783513 -1.061672 17 6 0 0.226762 0.606380 -1.169419 18 6 0 1.228613 1.244342 -0.271451 19 8 0 2.051934 0.243699 0.277466 20 8 0 2.230150 -1.970573 0.152058 21 8 0 1.482102 2.355399 0.070092 22 1 0 0.119471 -1.512662 -1.820643 23 1 0 -0.149928 1.143634 -2.043040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378840 0.8841164 0.6836752 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.9284241518 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999676 0.022134 0.003542 -0.012033 Ang= 2.92 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) = -0.436235924734E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-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 -0.002203980 -0.001459129 0.001470164 2 6 -0.000046758 -0.001966409 -0.001244969 3 6 0.003623082 0.004048775 0.001728710 4 6 -0.003053751 -0.002516990 -0.001072614 5 6 -0.003118912 -0.001032675 0.004287559 6 6 0.001802790 0.003109536 -0.001102839 7 1 0.002465907 0.003386001 -0.000418998 8 1 0.000626021 -0.002218429 -0.000377589 9 1 -0.002073843 -0.000975288 0.001655309 10 1 0.001448650 0.000652338 0.001643685 11 1 0.000637039 -0.000472075 0.000190254 12 1 -0.000514968 -0.000283858 -0.001040051 13 1 0.000185900 -0.000490498 -0.000729811 14 1 -0.000304655 -0.000148375 0.002323084 15 6 -0.012938562 0.011452659 0.003966441 16 6 -0.000334827 0.002813989 -0.007457884 17 6 -0.001360794 -0.000091515 0.000312347 18 6 -0.004204863 -0.061175617 0.008222286 19 8 0.003652203 -0.007858373 -0.001447020 20 8 0.015845786 -0.014853082 -0.003853490 21 8 -0.000025218 0.072758988 -0.011667739 22 1 0.000471047 -0.002561395 0.003546090 23 1 -0.000577295 -0.000118578 0.001067076 ------------------------------------------------------------------- Cartesian Forces: Max 0.072758988 RMS 0.012261787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073582405 RMS 0.005981163 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 --- -0.06566 -0.00409 0.00517 0.00812 0.01087 Eigenvalues --- 0.01141 0.01463 0.01684 0.01925 0.02026 Eigenvalues --- 0.02308 0.02479 0.02811 0.03103 0.03550 Eigenvalues --- 0.03811 0.04009 0.04072 0.04190 0.04437 Eigenvalues --- 0.04605 0.04746 0.05323 0.06606 0.07679 Eigenvalues --- 0.08307 0.08786 0.09269 0.10518 0.11091 Eigenvalues --- 0.11214 0.11248 0.12260 0.12539 0.14881 Eigenvalues --- 0.15383 0.16312 0.17897 0.19475 0.27424 Eigenvalues --- 0.31548 0.32577 0.34959 0.37836 0.38385 Eigenvalues --- 0.39046 0.39202 0.39945 0.40373 0.40814 Eigenvalues --- 0.41514 0.41633 0.42517 0.44475 0.46502 Eigenvalues --- 0.49037 0.51158 0.54221 0.60765 0.63859 Eigenvalues --- 0.69644 0.84951 0.947091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D94 D83 1 0.56764 0.34658 0.20553 -0.18838 0.17169 D93 D55 D80 D56 A45 1 -0.16877 0.16041 0.15014 0.14763 -0.14446 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05435 -0.10593 0.00531 -0.06566 2 R2 -0.03691 0.07568 0.00044 -0.00409 3 R3 -0.00547 0.00422 0.00375 0.00517 4 R4 0.05420 -0.01814 -0.00027 0.00812 5 R5 -0.00198 -0.00228 0.00136 0.01087 6 R6 -0.16570 0.34658 -0.00227 0.01141 7 R7 0.16835 0.20553 -0.00135 0.01463 8 R8 0.04741 0.01494 0.00231 0.01684 9 R9 -0.00622 0.00888 0.00048 0.01925 10 R10 -0.00504 0.00251 0.00024 0.02026 11 R11 0.04528 -0.01744 0.00054 0.02308 12 R12 -0.00659 0.00998 0.00025 0.02479 13 R13 -0.00457 0.00380 0.00170 0.02811 14 R14 0.05093 -0.12051 -0.00148 0.03103 15 R15 -0.00210 0.00105 0.00066 0.03550 16 R16 -0.22076 0.56764 0.00061 0.03811 17 R17 -0.00524 0.00383 -0.00028 0.04009 18 R18 0.03804 0.02771 -0.00006 0.04072 19 R19 -0.00839 -0.00299 0.00013 0.04190 20 R20 -0.06630 -0.06363 -0.00020 0.04437 21 R21 0.04956 -0.13225 -0.00125 0.04605 22 R22 0.00501 -0.02698 0.00058 0.04746 23 R23 0.03790 0.01320 0.00122 0.05323 24 R24 0.00023 -0.02580 -0.00107 0.06606 25 R25 -0.00736 0.00987 0.00006 0.07679 26 R26 -0.06917 0.04882 0.00007 0.08307 27 A1 -0.01669 0.02328 0.00134 0.08786 28 A2 0.00346 0.01205 -0.00103 0.09269 29 A3 0.01617 -0.03597 0.00122 0.10518 30 A4 -0.03918 0.02122 -0.00015 0.11091 31 A5 -0.00844 0.00220 0.00048 0.11214 32 A6 0.07363 0.00504 0.00063 0.11248 33 A7 0.09135 0.01996 0.00204 0.12260 34 A8 -0.00888 0.00901 -0.00062 0.12539 35 A9 0.08226 -0.07031 -0.00066 0.14881 36 A10 0.06000 -0.09581 -0.00304 0.15383 37 A11 0.02366 -0.03970 -0.00028 0.16312 38 A12 0.02264 -0.02870 -0.00262 0.17897 39 A13 -0.02315 0.01108 0.00076 0.19475 40 A14 0.00211 -0.01676 0.00606 0.27424 41 A15 0.00120 0.01131 -0.00065 0.31548 42 A16 0.00485 -0.02243 -0.00172 0.32577 43 A17 0.01181 0.01960 -0.00055 0.34959 44 A18 0.00545 -0.00502 0.00120 0.37836 45 A19 -0.02890 0.01791 0.00131 0.38385 46 A20 0.01108 -0.02875 -0.00049 0.39046 47 A21 0.00746 0.02386 -0.00086 0.39202 48 A22 0.00617 -0.02983 0.00030 0.39945 49 A23 0.00775 0.00898 -0.00024 0.40373 50 A24 -0.00270 0.00276 -0.00138 0.40814 51 A25 -0.05024 0.05916 -0.00041 0.41514 52 A26 -0.01078 0.00126 -0.00079 0.41633 53 A27 0.08461 -0.12086 -0.00309 0.42517 54 A28 -0.01223 0.00842 -0.00103 0.44475 55 A29 0.08220 -0.04936 0.00239 0.46502 56 A30 0.01070 0.00185 0.00414 0.49037 57 A31 -0.01628 0.01777 0.00128 0.51158 58 A32 0.01712 -0.03605 0.00522 0.54221 59 A33 0.00174 0.02040 0.01436 0.60765 60 A34 -0.00357 -0.00641 0.00145 0.63859 61 A35 -0.00528 0.00801 -0.00203 0.69644 62 A36 0.00876 -0.00172 0.05231 0.84951 63 A37 -0.00496 -0.01954 0.05574 0.94709 64 A38 0.00030 -0.01168 0.000001000.00000 65 A39 0.17636 -0.05278 0.000001000.00000 66 A40 -0.00755 0.01243 0.000001000.00000 67 A41 -0.03215 -0.00777 0.000001000.00000 68 A42 -0.06048 0.04056 0.000001000.00000 69 A43 0.00209 -0.00922 0.000001000.00000 70 A44 -0.01025 -0.00555 0.000001000.00000 71 A45 0.18297 -0.14446 0.000001000.00000 72 A46 -0.00911 0.02397 0.000001000.00000 73 A47 -0.06304 0.06494 0.000001000.00000 74 A48 -0.02351 -0.00532 0.000001000.00000 75 A49 -0.00283 -0.01114 0.000001000.00000 76 A50 0.00346 0.01599 0.000001000.00000 77 A51 -0.00067 -0.00489 0.000001000.00000 78 A52 0.02420 -0.01821 0.000001000.00000 79 A53 -0.15474 0.07737 0.000001000.00000 80 D1 0.18284 -0.10373 0.000001000.00000 81 D2 -0.02488 0.01618 0.000001000.00000 82 D3 0.04561 -0.02679 0.000001000.00000 83 D4 0.06364 -0.00619 0.000001000.00000 84 D5 0.20502 -0.11157 0.000001000.00000 85 D6 -0.00269 0.00835 0.000001000.00000 86 D7 0.06780 -0.03462 0.000001000.00000 87 D8 0.08583 -0.01402 0.000001000.00000 88 D9 0.01074 -0.04583 0.000001000.00000 89 D10 0.03013 -0.02807 0.000001000.00000 90 D11 -0.01018 -0.04256 0.000001000.00000 91 D12 0.00921 -0.02479 0.000001000.00000 92 D13 -0.19379 0.11401 0.000001000.00000 93 D14 -0.20157 0.08096 0.000001000.00000 94 D15 -0.19313 0.07155 0.000001000.00000 95 D16 0.00519 0.00025 0.000001000.00000 96 D17 -0.00259 -0.03280 0.000001000.00000 97 D18 0.00585 -0.04221 0.000001000.00000 98 D19 -0.06297 0.08033 0.000001000.00000 99 D20 -0.07075 0.04727 0.000001000.00000 100 D21 -0.06231 0.03786 0.000001000.00000 101 D22 -0.05471 0.08974 0.000001000.00000 102 D23 -0.06249 0.05669 0.000001000.00000 103 D24 -0.05404 0.04728 0.000001000.00000 104 D25 -0.04045 0.01026 0.000001000.00000 105 D26 -0.03080 0.00655 0.000001000.00000 106 D27 -0.03671 -0.01238 0.000001000.00000 107 D28 -0.02077 -0.00483 0.000001000.00000 108 D29 -0.01112 -0.00854 0.000001000.00000 109 D30 -0.01703 -0.02747 0.000001000.00000 110 D31 -0.03409 0.00912 0.000001000.00000 111 D32 -0.02444 0.00541 0.000001000.00000 112 D33 -0.03035 -0.01352 0.000001000.00000 113 D34 -0.00205 -0.00569 0.000001000.00000 114 D35 -0.02254 -0.02751 0.000001000.00000 115 D36 -0.03879 -0.00022 0.000001000.00000 116 D37 0.04326 0.01163 0.000001000.00000 117 D38 0.04141 -0.03216 0.000001000.00000 118 D39 0.04953 -0.03284 0.000001000.00000 119 D40 0.05258 0.04148 0.000001000.00000 120 D41 0.05072 -0.00232 0.000001000.00000 121 D42 0.05884 -0.00300 0.000001000.00000 122 D43 0.03695 0.04927 0.000001000.00000 123 D44 0.03509 0.00548 0.000001000.00000 124 D45 0.04321 0.00480 0.000001000.00000 125 D46 0.13267 -0.14433 0.000001000.00000 126 D47 -0.05086 0.02741 0.000001000.00000 127 D48 0.00646 -0.03943 0.000001000.00000 128 D49 0.13066 -0.10125 0.000001000.00000 129 D50 -0.05287 0.07049 0.000001000.00000 130 D51 0.00445 0.00365 0.000001000.00000 131 D52 0.12642 -0.09199 0.000001000.00000 132 D53 -0.05711 0.07975 0.000001000.00000 133 D54 0.00021 0.01292 0.000001000.00000 134 D55 -0.16719 0.16041 0.000001000.00000 135 D56 -0.18808 0.14763 0.000001000.00000 136 D57 0.02655 -0.01972 0.000001000.00000 137 D58 0.00566 -0.03250 0.000001000.00000 138 D59 -0.03671 0.00831 0.000001000.00000 139 D60 -0.05760 -0.00447 0.000001000.00000 140 D61 -0.01782 0.05428 0.000001000.00000 141 D62 -0.00400 0.03302 0.000001000.00000 142 D63 -0.00762 0.06084 0.000001000.00000 143 D64 -0.00668 0.03065 0.000001000.00000 144 D65 0.00714 0.00939 0.000001000.00000 145 D66 0.00353 0.03721 0.000001000.00000 146 D67 -0.00617 0.02832 0.000001000.00000 147 D68 0.00765 0.00706 0.000001000.00000 148 D69 0.00404 0.03488 0.000001000.00000 149 D70 -0.00373 -0.00039 0.000001000.00000 150 D71 -0.00712 -0.01696 0.000001000.00000 151 D72 -0.20219 0.07645 0.000001000.00000 152 D73 0.02825 0.04475 0.000001000.00000 153 D74 0.02487 0.02817 0.000001000.00000 154 D75 -0.17020 0.12158 0.000001000.00000 155 D76 -0.00030 0.02446 0.000001000.00000 156 D77 -0.02540 -0.01089 0.000001000.00000 157 D78 0.01826 -0.01775 0.000001000.00000 158 D79 0.00340 -0.01718 0.000001000.00000 159 D80 -0.19657 0.15014 0.000001000.00000 160 D81 0.02626 0.00380 0.000001000.00000 161 D82 0.01140 0.00437 0.000001000.00000 162 D83 -0.18857 0.17169 0.000001000.00000 163 D84 0.22160 -0.07702 0.000001000.00000 164 D85 0.20673 -0.07646 0.000001000.00000 165 D86 0.00676 0.09087 0.000001000.00000 166 D87 0.09714 -0.05738 0.000001000.00000 167 D88 -0.11815 0.04198 0.000001000.00000 168 D89 -0.01580 0.00460 0.000001000.00000 169 D90 -0.03333 -0.01501 0.000001000.00000 170 D91 -0.01138 0.00993 0.000001000.00000 171 D92 -0.02891 -0.00968 0.000001000.00000 172 D93 0.18820 -0.16877 0.000001000.00000 173 D94 0.17067 -0.18838 0.000001000.00000 174 D95 0.00654 -0.01850 0.000001000.00000 175 D96 0.02006 -0.00342 0.000001000.00000 RFO step: Lambda0=4.273046283D-04 Lambda=-9.13567001D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07588769 RMS(Int)= 0.00305239 Iteration 2 RMS(Cart)= 0.00356403 RMS(Int)= 0.00090012 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00090009 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62340 0.00180 0.00000 0.03396 0.03335 2.65675 R2 2.64758 0.00004 0.00000 -0.01186 -0.01202 2.63556 R3 2.07827 0.00020 0.00000 -0.00034 -0.00034 2.07792 R4 2.80892 0.00348 0.00000 0.00683 0.00684 2.81576 R5 2.08081 0.00071 0.00000 0.00237 0.00237 2.08318 R6 4.18820 0.00318 0.00000 -0.06076 -0.06248 4.12572 R7 4.80119 0.00022 0.00000 -0.16309 -0.16329 4.63790 R8 2.87569 -0.00009 0.00000 -0.00297 -0.00295 2.87274 R9 2.12714 0.00009 0.00000 -0.00026 -0.00026 2.12688 R10 2.12362 -0.00037 0.00000 -0.00255 -0.00255 2.12108 R11 2.82203 0.00120 0.00000 0.00350 0.00379 2.82582 R12 2.13047 0.00011 0.00000 0.00185 0.00185 2.13232 R13 2.11924 -0.00128 0.00000 -0.00223 -0.00223 2.11701 R14 2.63799 -0.00267 0.00000 0.01063 0.01100 2.64899 R15 2.08173 -0.00070 0.00000 -0.00201 -0.00201 2.07972 R16 4.08387 0.00417 0.00000 -0.07360 -0.07210 4.01177 R17 2.07624 -0.00024 0.00000 0.00013 0.00013 2.07636 R18 2.81329 0.00105 0.00000 -0.01201 -0.01226 2.80103 R19 2.66889 0.00026 0.00000 0.00544 0.00514 2.67404 R20 2.28762 0.02202 0.00000 0.03931 0.03931 2.32693 R21 2.65436 0.00365 0.00000 0.02257 0.02271 2.67707 R22 2.05769 0.00111 0.00000 0.00868 0.00974 2.06743 R23 2.81376 0.00432 0.00000 -0.00555 -0.00521 2.80855 R24 2.06469 0.00036 0.00000 0.00589 0.00589 2.07058 R25 2.65938 0.00888 0.00000 0.00766 0.00773 2.66712 R26 2.24818 0.07358 0.00000 0.11539 0.11539 2.36357 A1 2.07364 -0.00056 0.00000 -0.01428 -0.01592 2.05772 A2 2.10224 0.00040 0.00000 0.00205 0.00293 2.10517 A3 2.09594 0.00018 0.00000 0.01323 0.01390 2.10984 A4 2.11404 -0.00030 0.00000 0.00173 0.00228 2.11632 A5 2.10001 -0.00004 0.00000 0.01503 0.01537 2.11537 A6 1.59399 -0.00091 0.00000 -0.00725 -0.00745 1.58654 A7 1.39616 -0.00093 0.00000 -0.05455 -0.05507 1.34108 A8 2.02614 0.00015 0.00000 -0.01672 -0.01736 2.00878 A9 1.69208 0.00175 0.00000 0.01272 0.01265 1.70473 A10 2.13218 0.00206 0.00000 0.03677 0.03445 2.16662 A11 1.70283 -0.00018 0.00000 -0.00454 -0.00492 1.69792 A12 1.46473 -0.00044 0.00000 0.02646 0.02899 1.49372 A13 1.96950 -0.00121 0.00000 -0.01597 -0.01699 1.95251 A14 1.90583 -0.00017 0.00000 0.00162 0.00185 1.90768 A15 1.93226 0.00079 0.00000 -0.00164 -0.00130 1.93096 A16 1.90483 0.00070 0.00000 0.00090 0.00186 1.90669 A17 1.92001 0.00003 0.00000 0.00554 0.00511 1.92512 A18 1.82568 -0.00005 0.00000 0.01169 0.01149 1.83717 A19 1.95870 0.00112 0.00000 -0.00780 -0.00998 1.94872 A20 1.88575 -0.00005 0.00000 0.00209 0.00310 1.88885 A21 1.94731 -0.00149 0.00000 -0.00609 -0.00575 1.94157 A22 1.83733 0.00011 0.00000 0.00881 0.00941 1.84673 A23 1.93822 0.00095 0.00000 0.01507 0.01580 1.95402 A24 1.89121 -0.00063 0.00000 -0.01189 -0.01231 1.87890 A25 2.03730 0.00006 0.00000 -0.01045 -0.01075 2.02655 A26 2.04017 0.00037 0.00000 0.00921 0.00933 2.04950 A27 1.81186 0.00099 0.00000 0.00430 0.00349 1.81535 A28 2.12802 -0.00055 0.00000 -0.01256 -0.01294 2.11508 A29 1.62210 -0.00062 0.00000 0.01806 0.01809 1.64019 A30 1.65234 -0.00010 0.00000 0.00954 0.01031 1.66265 A31 2.04686 0.00119 0.00000 -0.00046 -0.00085 2.04601 A32 2.10781 -0.00081 0.00000 0.00296 0.00314 2.11095 A33 2.11867 -0.00037 0.00000 -0.00258 -0.00244 2.11623 A34 1.90282 -0.00037 0.00000 -0.00601 -0.00774 1.89508 A35 2.35856 -0.00121 0.00000 -0.00853 -0.00798 2.35058 A36 2.02180 0.00158 0.00000 0.01443 0.01501 2.03681 A37 1.71190 0.00134 0.00000 0.00483 0.00581 1.71771 A38 1.83508 -0.00023 0.00000 -0.00424 -0.00673 1.82834 A39 1.64491 -0.00179 0.00000 -0.06281 -0.06155 1.58336 A40 1.86361 0.00160 0.00000 0.00446 0.00402 1.86762 A41 2.10513 -0.00186 0.00000 0.01493 0.01322 2.11835 A42 2.18676 0.00069 0.00000 0.01718 0.01691 2.20368 A43 1.90686 -0.00098 0.00000 -0.00735 -0.01044 1.89642 A44 1.71254 0.00251 0.00000 0.08456 0.08610 1.79864 A45 1.54978 -0.00075 0.00000 -0.00922 -0.00773 1.54205 A46 1.87061 0.00037 0.00000 -0.00606 -0.00692 1.86369 A47 2.20199 0.00016 0.00000 -0.00205 -0.00213 2.19986 A48 2.09845 -0.00084 0.00000 -0.02302 -0.02399 2.07446 A49 1.90099 -0.00344 0.00000 0.00037 -0.00056 1.90043 A50 2.36977 -0.00270 0.00000 -0.02383 -0.02382 2.34595 A51 2.01243 0.00614 0.00000 0.02334 0.02334 2.03577 A52 1.88151 0.00193 0.00000 0.00422 0.00252 1.88402 A53 1.05506 0.00149 0.00000 0.04255 0.04118 1.09624 D1 0.55597 0.00026 0.00000 0.04330 0.04324 0.59921 D2 -2.90854 -0.00044 0.00000 0.04040 0.04116 -2.86737 D3 -1.17084 -0.00120 0.00000 0.03262 0.03270 -1.13814 D4 -1.56748 -0.00155 0.00000 0.03239 0.03464 -1.53284 D5 -2.74695 0.00043 0.00000 0.05158 0.05103 -2.69591 D6 0.07173 -0.00027 0.00000 0.04868 0.04895 0.12069 D7 1.80943 -0.00103 0.00000 0.04090 0.04049 1.84992 D8 1.41279 -0.00138 0.00000 0.04067 0.04243 1.45522 D9 -0.07196 0.00008 0.00000 -0.06091 -0.06049 -0.13245 D10 2.92136 0.00018 0.00000 -0.06175 -0.06186 2.85950 D11 -3.05283 -0.00011 0.00000 -0.06811 -0.06725 -3.12008 D12 -0.05951 -0.00001 0.00000 -0.06895 -0.06862 -0.12813 D13 -0.29500 -0.00066 0.00000 0.03212 0.03198 -0.26302 D14 1.82659 -0.00070 0.00000 0.02375 0.02442 1.85101 D15 -2.45560 -0.00041 0.00000 0.03786 0.03864 -2.41696 D16 -3.12666 0.00004 0.00000 0.02945 0.02840 -3.09826 D17 -1.00506 0.00000 0.00000 0.02108 0.02083 -0.98423 D18 0.99593 0.00029 0.00000 0.03519 0.03505 1.03098 D19 1.37686 -0.00071 0.00000 0.03173 0.03146 1.40832 D20 -2.78473 -0.00075 0.00000 0.02337 0.02389 -2.76084 D21 -0.78374 -0.00046 0.00000 0.03748 0.03811 -0.74563 D22 1.41623 -0.00072 0.00000 -0.01581 -0.01860 1.39763 D23 -2.74536 -0.00076 0.00000 -0.02418 -0.02616 -2.77153 D24 -0.74437 -0.00047 0.00000 -0.01007 -0.01195 -0.75632 D25 3.06047 0.00196 0.00000 0.09868 0.09812 -3.12460 D26 1.14225 -0.00014 0.00000 0.09335 0.09357 1.23583 D27 -1.09763 -0.00009 0.00000 0.10145 0.10027 -0.99736 D28 0.93847 0.00223 0.00000 0.09677 0.09573 1.03420 D29 -0.97974 0.00013 0.00000 0.09144 0.09118 -0.88856 D30 3.06356 0.00018 0.00000 0.09954 0.09788 -3.12174 D31 -1.11382 0.00174 0.00000 0.11221 0.11197 -1.00186 D32 -3.03204 -0.00036 0.00000 0.10688 0.10742 -2.92461 D33 1.01127 -0.00031 0.00000 0.11498 0.11412 1.12539 D34 2.01341 -0.00049 0.00000 0.08891 0.08780 2.10122 D35 -0.09154 0.00011 0.00000 0.11488 0.11531 0.02377 D36 -2.13526 -0.00020 0.00000 0.11024 0.10846 -2.02680 D37 -0.36987 0.00097 0.00000 -0.08033 -0.08020 -0.45008 D38 1.64804 0.00170 0.00000 -0.07269 -0.07248 1.57556 D39 -2.55797 0.00001 0.00000 -0.08957 -0.08898 -2.64695 D40 -2.49203 0.00149 0.00000 -0.07239 -0.07264 -2.56468 D41 -0.47412 0.00222 0.00000 -0.06475 -0.06492 -0.53905 D42 1.60306 0.00054 0.00000 -0.08163 -0.08142 1.52164 D43 1.79747 0.00115 0.00000 -0.08987 -0.09031 1.70716 D44 -2.46781 0.00187 0.00000 -0.08223 -0.08258 -2.55039 D45 -0.39062 0.00019 0.00000 -0.09911 -0.09908 -0.48971 D46 0.84929 -0.00039 0.00000 0.06825 0.06877 0.91807 D47 -2.69679 -0.00083 0.00000 0.03120 0.03169 -2.66510 D48 -0.90547 -0.00024 0.00000 0.04829 0.04943 -0.85604 D49 -1.19774 -0.00098 0.00000 0.06450 0.06465 -1.13309 D50 1.53936 -0.00142 0.00000 0.02745 0.02756 1.56692 D51 -2.95250 -0.00083 0.00000 0.04454 0.04531 -2.90720 D52 3.04235 -0.00077 0.00000 0.06595 0.06571 3.10807 D53 -0.50373 -0.00121 0.00000 0.02890 0.02863 -0.47510 D54 1.28759 -0.00062 0.00000 0.04599 0.04637 1.33396 D55 -0.63647 0.00023 0.00000 0.01065 0.01078 -0.62570 D56 2.65437 0.00017 0.00000 0.01099 0.01164 2.66601 D57 2.93146 0.00045 0.00000 0.04428 0.04382 2.97528 D58 -0.06088 0.00039 0.00000 0.04462 0.04469 -0.01619 D59 1.23222 0.00103 0.00000 0.02316 0.02216 1.25437 D60 -1.76012 0.00098 0.00000 0.02350 0.02302 -1.73710 D61 1.13356 -0.00033 0.00000 0.08585 0.08524 1.21880 D62 -0.81179 -0.00153 0.00000 0.05816 0.05796 -0.75383 D63 -2.91280 -0.00072 0.00000 0.07785 0.07726 -2.83555 D64 -0.93378 -0.00039 0.00000 0.09041 0.09015 -0.84364 D65 -2.87913 -0.00160 0.00000 0.06272 0.06286 -2.81627 D66 1.30304 -0.00079 0.00000 0.08242 0.08216 1.38520 D67 -3.06967 0.00026 0.00000 0.09968 0.09940 -2.97027 D68 1.26817 -0.00095 0.00000 0.07199 0.07211 1.34028 D69 -0.83285 -0.00013 0.00000 0.09169 0.09141 -0.74144 D70 -1.81167 -0.00164 0.00000 0.08214 0.08371 -1.72797 D71 0.08315 -0.00099 0.00000 0.08047 0.07963 0.16278 D72 2.72891 0.00010 0.00000 0.15005 0.15021 2.87912 D73 1.33379 -0.00075 0.00000 0.12169 0.12314 1.45693 D74 -3.05457 -0.00010 0.00000 0.12002 0.11906 -2.93551 D75 -0.40881 0.00099 0.00000 0.18960 0.18964 -0.21917 D76 -0.03275 0.00078 0.00000 -0.10445 -0.10343 -0.13618 D77 3.10580 0.00008 0.00000 -0.13550 -0.13486 2.97094 D78 -0.12847 0.00006 0.00000 -0.11053 -0.11067 -0.23914 D79 1.71013 0.00268 0.00000 -0.02006 -0.02001 1.69012 D80 -1.92903 0.00180 0.00000 -0.09091 -0.09061 -2.01964 D81 -1.93520 -0.00190 0.00000 -0.11583 -0.11593 -2.05113 D82 -0.09660 0.00072 0.00000 -0.02536 -0.02527 -0.12187 D83 2.54742 -0.00016 0.00000 -0.09621 -0.09587 2.45155 D84 1.73189 -0.00215 0.00000 -0.18849 -0.18934 1.54255 D85 -2.71270 0.00047 0.00000 -0.09802 -0.09868 -2.81138 D86 -0.06868 -0.00041 0.00000 -0.16887 -0.16928 -0.23796 D87 1.78013 0.00010 0.00000 -0.03028 -0.02923 1.75090 D88 -1.95354 0.00146 0.00000 0.04896 0.05160 -1.90195 D89 2.05466 -0.00047 0.00000 -0.01479 -0.01623 2.03843 D90 -1.09007 -0.00042 0.00000 -0.06470 -0.06543 -1.15551 D91 0.08021 -0.00051 0.00000 -0.03865 -0.03823 0.04198 D92 -3.06453 -0.00046 0.00000 -0.08856 -0.08743 3.13123 D93 -2.59911 -0.00001 0.00000 0.02041 0.01938 -2.57973 D94 0.53934 0.00005 0.00000 -0.02950 -0.02983 0.50952 D95 -0.02748 -0.00022 0.00000 0.08824 0.08752 0.06004 D96 3.11654 -0.00025 0.00000 0.12683 0.12692 -3.03972 Item Value Threshold Converged? Maximum Force 0.073582 0.000450 NO RMS Force 0.005981 0.000300 NO Maximum Displacement 0.323538 0.001800 NO RMS Displacement 0.076001 0.001200 NO Predicted change in Energy=-6.330974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537266 1.194405 0.455678 2 6 0 -0.193805 1.235407 0.043411 3 6 0 0.603843 2.490904 0.131085 4 6 0 -0.279934 3.709760 0.341576 5 6 0 -1.659887 3.489267 -0.190598 6 6 0 -2.316171 2.333985 0.256193 7 1 0 -0.400682 3.870556 1.451890 8 1 0 0.191531 4.631705 -0.085918 9 1 0 1.333038 2.409554 0.984551 10 1 0 1.236578 2.622464 -0.786618 11 1 0 0.398268 0.312054 -0.066525 12 1 0 -1.993144 0.249835 0.785917 13 1 0 -3.412640 2.285102 0.307640 14 1 0 -2.224928 4.375463 -0.517048 15 6 0 0.542755 1.457625 -2.661972 16 6 0 -0.804229 1.423011 -2.044339 17 6 0 -1.340981 2.729983 -2.147293 18 6 0 -0.255820 3.599416 -2.672039 19 8 0 0.882961 2.805439 -2.926532 20 8 0 1.359195 0.602911 -3.007119 21 8 0 -0.169720 4.812936 -2.962438 22 1 0 -1.375421 0.492479 -1.975324 23 1 0 -2.381111 2.983211 -2.380907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405892 0.000000 3 C 2.524008 1.490035 0.000000 4 C 2.814412 2.493742 1.520190 0.000000 5 C 2.387278 2.698896 2.494931 1.495359 0.000000 6 C 1.394679 2.399289 2.926902 2.458925 1.401787 7 H 3.073442 2.995100 2.158017 1.128376 2.104458 8 H 3.885498 3.420534 2.190918 1.120273 2.178043 9 H 3.161477 2.143739 1.125499 2.169247 3.391807 10 H 3.358104 2.158443 1.122427 2.180560 3.081574 11 H 2.190327 1.102369 2.197430 3.488684 3.787622 12 H 1.099588 2.181808 3.492211 3.886336 3.399788 13 H 2.174526 3.395964 4.025626 3.441606 2.184123 14 H 3.396794 3.781472 3.460287 2.227868 1.100539 15 C 3.757061 2.812649 2.978685 3.843205 3.884184 16 C 2.615280 2.183235 2.802773 3.346147 2.904810 17 C 3.028529 2.889456 3.005080 2.877543 2.122939 18 C 4.148349 3.600841 3.134537 3.015731 2.853259 19 O 4.460076 3.527746 3.086399 3.584781 3.797240 20 O 4.553055 3.481033 3.739438 4.853145 5.037727 21 O 5.162118 4.672732 3.944631 3.485061 3.414059 22 H 2.535482 2.454272 3.513993 4.113273 3.499558 23 H 3.458051 3.703572 3.932228 3.514930 2.360871 6 7 8 9 10 6 C 0.000000 7 H 2.731271 0.000000 8 H 3.418352 1.815190 0.000000 9 H 3.721954 2.314890 2.717885 0.000000 10 H 3.713853 3.041262 2.370686 1.786526 0.000000 11 H 3.400078 3.950550 4.324639 2.525483 2.561112 12 H 2.174542 4.011119 4.973297 3.970809 4.305037 13 H 1.098763 3.590942 4.318736 4.795326 4.788156 14 H 2.184917 2.731212 2.467956 4.333442 3.889434 15 C 4.178175 4.861704 4.102949 3.850694 2.314128 16 C 2.899706 4.286834 3.888788 3.836060 2.680568 17 C 2.623844 3.890911 3.195999 4.130557 2.916644 18 C 3.797487 4.135370 2.820242 4.160636 2.595476 19 O 4.537230 4.685380 3.447087 3.956749 2.176639 20 O 5.210963 5.801502 5.111559 4.381560 3.004039 21 O 4.594784 4.519702 2.904774 4.859346 3.392643 22 H 3.042339 4.909920 4.812316 4.446548 3.573849 23 H 2.716617 4.404522 3.821386 5.044828 3.969832 11 12 13 14 15 11 H 0.000000 12 H 2.539563 0.000000 13 H 4.307661 2.527060 0.000000 14 H 4.857512 4.332695 2.541727 0.000000 15 C 2.840696 4.447187 5.014824 4.557910 0.000000 16 C 2.567484 3.286367 3.616465 3.614966 1.482239 17 C 3.633314 3.896174 3.242898 2.479247 2.330719 18 C 4.245384 5.118149 4.535573 3.020533 2.285846 19 O 3.825119 5.346529 5.402111 4.234332 1.415039 20 O 3.107261 5.074442 6.048785 5.768756 1.231356 21 O 5.382087 6.180366 5.253559 3.224158 3.443255 22 H 2.611904 2.839878 3.546221 4.233887 2.254416 23 H 4.496264 4.201266 2.963055 2.331680 3.309894 16 17 18 19 20 16 C 0.000000 17 C 1.416644 0.000000 18 C 2.330558 1.486219 0.000000 19 O 2.352867 2.357716 1.411378 0.000000 20 O 2.505975 3.543260 3.420467 2.254867 0.000000 21 O 3.568907 2.524877 1.250749 2.267039 4.479273 22 H 1.094035 2.244367 3.375200 3.369699 2.924880 23 H 2.243671 1.095705 2.231890 3.314133 4.477484 21 22 23 21 O 0.000000 22 H 4.592870 0.000000 23 H 2.928536 2.716552 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 -2.131592 -1.185743 -0.425837 2 6 0 -1.090750 -1.410148 0.492217 3 6 0 -0.748897 -0.402191 1.534984 4 6 0 -1.371592 0.952603 1.238732 5 6 0 -1.620513 1.137447 -0.224131 6 6 0 -2.348884 0.121973 -0.859187 7 1 0 -2.386564 0.989538 1.730359 8 1 0 -0.756032 1.784715 1.667320 9 1 0 -1.110908 -0.765793 2.536726 10 1 0 0.364246 -0.304406 1.640780 11 1 0 -0.701147 -2.424669 0.677078 12 1 0 -2.655756 -2.030498 -0.895663 13 1 0 -2.953443 0.327872 -1.753275 14 1 0 -1.621428 2.167355 -0.612040 15 6 0 1.613058 -1.013915 -0.173677 16 6 0 0.393909 -0.809614 -0.991582 17 6 0 0.218606 0.589131 -1.131799 18 6 0 1.230765 1.238150 -0.258210 19 8 0 2.024861 0.237718 0.342236 20 8 0 2.320001 -1.984495 0.099167 21 8 0 1.533957 2.424121 -0.001458 22 1 0 0.035550 -1.579088 -1.681801 23 1 0 -0.109727 1.110076 -2.038101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2270648 0.8693533 0.6681161 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 470.0248611926 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999653 0.024378 0.004653 -0.008834 Ang= 3.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.411444293755E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 0.004863108 0.001713833 -0.000965137 2 6 -0.004538101 -0.001042347 -0.006624621 3 6 -0.000769861 0.001389076 0.005259005 4 6 -0.002393074 -0.000518179 0.000163173 5 6 0.002024381 0.000512496 -0.006000095 6 6 0.001179793 -0.003684581 0.002865728 7 1 0.001792707 0.002645225 -0.000630446 8 1 -0.000405190 -0.001639985 -0.001974895 9 1 -0.001734132 -0.000894292 0.001095761 10 1 0.002218932 0.000763191 0.002531394 11 1 -0.001709176 -0.001026285 0.002388309 12 1 0.000051759 -0.000158880 -0.002264860 13 1 0.000286243 0.000164447 0.001127014 14 1 -0.000049760 0.001099187 0.002297069 15 6 0.012670711 -0.013376569 -0.006731345 16 6 0.000591774 -0.002507520 0.004709507 17 6 -0.003619047 0.004912083 0.006701641 18 6 0.006248053 0.050401111 -0.018033296 19 8 -0.001746769 0.002858737 -0.006343703 20 8 -0.014123255 0.019069715 0.008550646 21 8 -0.001411216 -0.060192382 0.015711730 22 1 0.000459857 0.001497608 -0.003643373 23 1 0.000112263 -0.001985687 -0.000189208 ------------------------------------------------------------------- Cartesian Forces: Max 0.060192382 RMS 0.010920970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062145781 RMS 0.005258896 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06771 -0.00076 0.00442 0.00853 0.01075 Eigenvalues --- 0.01150 0.01457 0.01669 0.01927 0.02027 Eigenvalues --- 0.02308 0.02491 0.02823 0.03106 0.03553 Eigenvalues --- 0.03814 0.04009 0.04077 0.04199 0.04433 Eigenvalues --- 0.04611 0.04759 0.05332 0.06611 0.07686 Eigenvalues --- 0.08326 0.08776 0.09266 0.10516 0.11097 Eigenvalues --- 0.11213 0.11243 0.12239 0.12444 0.14817 Eigenvalues --- 0.15246 0.16338 0.17856 0.19410 0.27503 Eigenvalues --- 0.31754 0.32620 0.34975 0.37736 0.38383 Eigenvalues --- 0.39045 0.39201 0.39941 0.40372 0.40815 Eigenvalues --- 0.41516 0.41644 0.42535 0.44437 0.46410 Eigenvalues --- 0.48828 0.51069 0.54338 0.60777 0.63786 Eigenvalues --- 0.69619 0.86253 0.975521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D83 D94 1 0.56632 0.34854 0.22180 0.18296 -0.18084 D93 D80 D55 D46 D56 1 -0.16844 0.16175 0.15521 -0.15053 0.14210 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04791 -0.10239 -0.00527 -0.06771 2 R2 -0.03361 0.07555 0.00319 -0.00076 3 R3 -0.00434 0.00435 0.00219 0.00442 4 R4 0.05387 -0.01985 -0.00183 0.00853 5 R5 -0.00124 -0.00218 0.00190 0.01075 6 R6 -0.13728 0.34854 -0.00367 0.01150 7 R7 0.21370 0.22180 -0.00061 0.01457 8 R8 0.04985 0.01559 0.00106 0.01669 9 R9 -0.00436 0.00898 -0.00025 0.01927 10 R10 -0.00310 0.00296 -0.00007 0.02027 11 R11 0.04428 -0.01539 0.00059 0.02308 12 R12 -0.00484 0.00985 0.00179 0.02491 13 R13 -0.00274 0.00423 0.00001 0.02823 14 R14 0.04740 -0.12326 0.00023 0.03106 15 R15 -0.00096 0.00114 -0.00099 0.03553 16 R16 -0.19914 0.56632 0.00145 0.03814 17 R17 -0.00419 0.00388 -0.00083 0.04009 18 R18 0.03973 0.02898 0.00059 0.04077 19 R19 -0.00894 -0.00171 -0.00066 0.04199 20 R20 -0.07248 -0.06044 -0.00061 0.04433 21 R21 0.04370 -0.13267 -0.00213 0.04611 22 R22 0.00205 -0.02335 -0.00071 0.04759 23 R23 0.03995 0.01060 0.00112 0.05332 24 R24 0.00032 -0.02572 -0.00121 0.06611 25 R25 -0.00780 0.00997 0.00103 0.07686 26 R26 -0.08316 0.05653 0.00274 0.08326 27 A1 -0.01511 0.02724 0.00085 0.08776 28 A2 0.00322 0.01030 -0.00022 0.09266 29 A3 0.01432 -0.03829 0.00217 0.10516 30 A4 -0.03919 0.02049 -0.00010 0.11097 31 A5 -0.00851 -0.00065 0.00063 0.11213 32 A6 0.07256 0.00501 -0.00045 0.11243 33 A7 0.09592 0.02892 0.00099 0.12239 34 A8 -0.00704 0.01220 -0.00057 0.12444 35 A9 0.08122 -0.07161 -0.00036 0.14817 36 A10 0.05790 -0.10035 0.00135 0.15246 37 A11 0.02067 -0.03836 -0.00105 0.16338 38 A12 0.01360 -0.03362 0.00002 0.17856 39 A13 -0.02295 0.01194 0.00194 0.19410 40 A14 0.00306 -0.01646 0.00375 0.27503 41 A15 0.00182 0.01139 -0.00088 0.31754 42 A16 0.00381 -0.02311 0.00478 0.32620 43 A17 0.01277 0.02029 0.00144 0.34975 44 A18 0.00317 -0.00616 -0.00082 0.37736 45 A19 -0.02864 0.02311 -0.00185 0.38383 46 A20 0.01021 -0.02921 0.00013 0.39045 47 A21 0.00922 0.02159 -0.00030 0.39201 48 A22 0.00406 -0.03199 0.00072 0.39941 49 A23 0.00743 0.00656 0.00153 0.40372 50 A24 -0.00134 0.00484 -0.00005 0.40815 51 A25 -0.05260 0.06304 0.00243 0.41516 52 A26 -0.01239 0.00121 -0.00372 0.41644 53 A27 0.08720 -0.11744 0.00400 0.42535 54 A28 -0.01192 0.01209 0.00074 0.44437 55 A29 0.08193 -0.05505 -0.00264 0.46410 56 A30 0.00323 0.00095 0.00085 0.48828 57 A31 -0.01665 0.01521 -0.00188 0.51069 58 A32 0.01656 -0.03451 -0.01167 0.54338 59 A33 0.00240 0.02148 -0.00943 0.60777 60 A34 -0.00304 -0.00474 -0.01036 0.63786 61 A35 -0.00259 0.00593 0.00362 0.69619 62 A36 0.00462 -0.00241 -0.03015 0.86253 63 A37 -0.01305 -0.01911 -0.05820 0.97552 64 A38 -0.00052 -0.00958 0.000001000.00000 65 A39 0.18252 -0.04325 0.000001000.00000 66 A40 -0.00588 0.01006 0.000001000.00000 67 A41 -0.02703 -0.01276 0.000001000.00000 68 A42 -0.05319 0.03593 0.000001000.00000 69 A43 0.00335 -0.00876 0.000001000.00000 70 A44 -0.02330 -0.02204 0.000001000.00000 71 A45 0.18674 -0.13816 0.000001000.00000 72 A46 -0.01020 0.02869 0.000001000.00000 73 A47 -0.06280 0.06336 0.000001000.00000 74 A48 -0.03092 0.00728 0.000001000.00000 75 A49 -0.00139 -0.01323 0.000001000.00000 76 A50 0.00772 0.01687 0.000001000.00000 77 A51 -0.00692 -0.00411 0.000001000.00000 78 A52 0.02250 -0.01608 0.000001000.00000 79 A53 -0.15893 0.07242 0.000001000.00000 80 D1 0.17756 -0.10847 0.000001000.00000 81 D2 -0.02616 0.01224 0.000001000.00000 82 D3 0.04184 -0.02980 0.000001000.00000 83 D4 0.05902 -0.00926 0.000001000.00000 84 D5 0.19652 -0.11736 0.000001000.00000 85 D6 -0.00720 0.00335 0.000001000.00000 86 D7 0.06080 -0.03868 0.000001000.00000 87 D8 0.07798 -0.01815 0.000001000.00000 88 D9 0.01469 -0.03821 0.000001000.00000 89 D10 0.03194 -0.02005 0.000001000.00000 90 D11 -0.00328 -0.03380 0.000001000.00000 91 D12 0.01397 -0.01564 0.000001000.00000 92 D13 -0.18864 0.10783 0.000001000.00000 93 D14 -0.19672 0.07531 0.000001000.00000 94 D15 -0.19005 0.06472 0.000001000.00000 95 D16 0.00319 -0.00356 0.000001000.00000 96 D17 -0.00489 -0.03608 0.000001000.00000 97 D18 0.00178 -0.04667 0.000001000.00000 98 D19 -0.05963 0.07314 0.000001000.00000 99 D20 -0.06770 0.04063 0.000001000.00000 100 D21 -0.06104 0.03004 0.000001000.00000 101 D22 -0.04611 0.09558 0.000001000.00000 102 D23 -0.05419 0.06307 0.000001000.00000 103 D24 -0.04752 0.05247 0.000001000.00000 104 D25 -0.04859 -0.00193 0.000001000.00000 105 D26 -0.03783 -0.00381 0.000001000.00000 106 D27 -0.04422 -0.02482 0.000001000.00000 107 D28 -0.02931 -0.01627 0.000001000.00000 108 D29 -0.01855 -0.01814 0.000001000.00000 109 D30 -0.02494 -0.03915 0.000001000.00000 110 D31 -0.04360 -0.00552 0.000001000.00000 111 D32 -0.03284 -0.00739 0.000001000.00000 112 D33 -0.03924 -0.02840 0.000001000.00000 113 D34 -0.00851 -0.01566 0.000001000.00000 114 D35 -0.02920 -0.04827 0.000001000.00000 115 D36 -0.04572 -0.01236 0.000001000.00000 116 D37 0.04350 0.02218 0.000001000.00000 117 D38 0.03853 -0.02129 0.000001000.00000 118 D39 0.04853 -0.02086 0.000001000.00000 119 D40 0.05199 0.05084 0.000001000.00000 120 D41 0.04702 0.00737 0.000001000.00000 121 D42 0.05703 0.00780 0.000001000.00000 122 D43 0.03883 0.06014 0.000001000.00000 123 D44 0.03386 0.01667 0.000001000.00000 124 D45 0.04386 0.01710 0.000001000.00000 125 D46 0.13082 -0.15053 0.000001000.00000 126 D47 -0.04534 0.02446 0.000001000.00000 127 D48 0.00562 -0.04378 0.000001000.00000 128 D49 0.13124 -0.10866 0.000001000.00000 129 D50 -0.04492 0.06633 0.000001000.00000 130 D51 0.00604 -0.00191 0.000001000.00000 131 D52 0.12653 -0.09880 0.000001000.00000 132 D53 -0.04962 0.07619 0.000001000.00000 133 D54 0.00134 0.00795 0.000001000.00000 134 D55 -0.16530 0.15521 0.000001000.00000 135 D56 -0.18389 0.14210 0.000001000.00000 136 D57 0.01866 -0.02460 0.000001000.00000 137 D58 0.00007 -0.03772 0.000001000.00000 138 D59 -0.03425 0.00660 0.000001000.00000 139 D60 -0.05283 -0.00652 0.000001000.00000 140 D61 -0.02373 0.04186 0.000001000.00000 141 D62 -0.00271 0.02325 0.000001000.00000 142 D63 -0.01520 0.05237 0.000001000.00000 143 D64 -0.01314 0.01811 0.000001000.00000 144 D65 0.00787 -0.00050 0.000001000.00000 145 D66 -0.00462 0.02862 0.000001000.00000 146 D67 -0.01393 0.01407 0.000001000.00000 147 D68 0.00708 -0.00455 0.000001000.00000 148 D69 -0.00541 0.02458 0.000001000.00000 149 D70 -0.00556 -0.01014 0.000001000.00000 150 D71 -0.01248 -0.02497 0.000001000.00000 151 D72 -0.20888 0.05609 0.000001000.00000 152 D73 0.02530 0.02753 0.000001000.00000 153 D74 0.01838 0.01271 0.000001000.00000 154 D75 -0.17802 0.09376 0.000001000.00000 155 D76 0.00756 0.03596 0.000001000.00000 156 D77 -0.01716 0.00624 0.000001000.00000 157 D78 0.02452 0.00198 0.000001000.00000 158 D79 -0.00553 -0.01363 0.000001000.00000 159 D80 -0.19591 0.16175 0.000001000.00000 160 D81 0.04114 0.02319 0.000001000.00000 161 D82 0.01109 0.00758 0.000001000.00000 162 D83 -0.17930 0.18296 0.000001000.00000 163 D84 0.24079 -0.04714 0.000001000.00000 164 D85 0.21074 -0.06276 0.000001000.00000 165 D86 0.02035 0.11262 0.000001000.00000 166 D87 0.09482 -0.05100 0.000001000.00000 167 D88 -0.12758 0.03635 0.000001000.00000 168 D89 -0.01535 0.00475 0.000001000.00000 169 D90 -0.03024 -0.00765 0.000001000.00000 170 D91 -0.00493 0.01291 0.000001000.00000 171 D92 -0.01982 0.00051 0.000001000.00000 172 D93 0.18218 -0.16844 0.000001000.00000 173 D94 0.16730 -0.18084 0.000001000.00000 174 D95 -0.00148 -0.02753 0.000001000.00000 175 D96 0.00994 -0.01840 0.000001000.00000 RFO step: Lambda0=4.083398203D-04 Lambda=-8.62800445D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10241604 RMS(Int)= 0.00488009 Iteration 2 RMS(Cart)= 0.00596869 RMS(Int)= 0.00131992 Iteration 3 RMS(Cart)= 0.00001409 RMS(Int)= 0.00131987 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65675 -0.00594 0.00000 -0.01437 -0.01416 2.64259 R2 2.63556 -0.00183 0.00000 0.00129 0.00142 2.63698 R3 2.07792 -0.00057 0.00000 0.00019 0.00019 2.07811 R4 2.81576 0.00144 0.00000 -0.00018 -0.00036 2.81540 R5 2.08318 -0.00030 0.00000 0.00017 0.00017 2.08334 R6 4.12572 0.00111 0.00000 0.01476 0.01205 4.13776 R7 4.63790 -0.00069 0.00000 0.05777 0.05800 4.69590 R8 2.87274 -0.00100 0.00000 0.00127 0.00147 2.87422 R9 2.12688 -0.00023 0.00000 -0.00012 -0.00012 2.12676 R10 2.12108 -0.00073 0.00000 0.00188 0.00188 2.12296 R11 2.82582 -0.00102 0.00000 -0.00519 -0.00469 2.82113 R12 2.13232 -0.00044 0.00000 -0.00231 -0.00231 2.13001 R13 2.11701 -0.00077 0.00000 0.00343 0.00343 2.12044 R14 2.64899 0.00228 0.00000 -0.00310 -0.00323 2.64576 R15 2.07972 0.00023 0.00000 0.00181 0.00181 2.08152 R16 4.01177 -0.00096 0.00000 0.02407 0.02533 4.03711 R17 2.07636 -0.00024 0.00000 0.00018 0.00018 2.07655 R18 2.80103 0.00074 0.00000 0.00719 0.00699 2.80802 R19 2.67404 -0.00230 0.00000 -0.00458 -0.00469 2.66934 R20 2.32693 -0.02500 0.00000 -0.01165 -0.01165 2.31528 R21 2.67707 -0.00035 0.00000 -0.00327 -0.00359 2.67348 R22 2.06743 -0.00201 0.00000 -0.00246 -0.00062 2.06681 R23 2.80855 0.00102 0.00000 0.00144 0.00163 2.81018 R24 2.07058 -0.00053 0.00000 -0.00244 -0.00244 2.06814 R25 2.66712 -0.00552 0.00000 -0.00332 -0.00320 2.66392 R26 2.36357 -0.06215 0.00000 -0.03636 -0.03636 2.32721 A1 2.05772 0.00123 0.00000 0.01009 0.00835 2.06607 A2 2.10517 -0.00094 0.00000 -0.00311 -0.00215 2.10302 A3 2.10984 -0.00026 0.00000 -0.00730 -0.00661 2.10322 A4 2.11632 -0.00029 0.00000 -0.00310 -0.00372 2.11260 A5 2.11537 -0.00065 0.00000 -0.01372 -0.01338 2.10199 A6 1.58654 -0.00099 0.00000 0.01289 0.01216 1.59870 A7 1.34108 -0.00062 0.00000 0.06433 0.06466 1.40575 A8 2.00878 0.00047 0.00000 0.00837 0.00859 2.01738 A9 1.70473 0.00218 0.00000 0.00636 0.00606 1.71079 A10 2.16662 0.00178 0.00000 0.00076 -0.00348 2.16315 A11 1.69792 0.00037 0.00000 0.00699 0.00710 1.70502 A12 1.49372 0.00012 0.00000 -0.04591 -0.04347 1.45025 A13 1.95251 0.00015 0.00000 0.02033 0.01585 1.96836 A14 1.90768 -0.00031 0.00000 -0.01142 -0.00989 1.89779 A15 1.93096 0.00057 0.00000 -0.00364 -0.00251 1.92845 A16 1.90669 0.00089 0.00000 -0.00100 0.00115 1.90784 A17 1.92512 -0.00106 0.00000 -0.00720 -0.00644 1.91868 A18 1.83717 -0.00025 0.00000 0.00159 0.00077 1.83794 A19 1.94872 -0.00015 0.00000 0.02623 0.02116 1.96988 A20 1.88885 0.00020 0.00000 0.00276 0.00445 1.89329 A21 1.94157 -0.00027 0.00000 -0.01051 -0.00936 1.93221 A22 1.84673 0.00018 0.00000 0.00334 0.00422 1.85095 A23 1.95402 0.00032 0.00000 -0.02069 -0.01867 1.93535 A24 1.87890 -0.00027 0.00000 -0.00057 -0.00133 1.87757 A25 2.02655 -0.00118 0.00000 0.02385 0.02262 2.04917 A26 2.04950 -0.00050 0.00000 -0.01692 -0.01612 2.03338 A27 1.81535 0.00264 0.00000 -0.01045 -0.01119 1.80417 A28 2.11508 0.00112 0.00000 0.00173 0.00209 2.11718 A29 1.64019 -0.00146 0.00000 -0.01431 -0.01489 1.62530 A30 1.66265 0.00021 0.00000 0.00559 0.00673 1.66938 A31 2.04601 -0.00031 0.00000 0.00579 0.00383 2.04984 A32 2.11095 0.00000 0.00000 -0.00350 -0.00257 2.10838 A33 2.11623 0.00025 0.00000 -0.00331 -0.00243 2.11380 A34 1.89508 0.00264 0.00000 0.00765 0.00637 1.90145 A35 2.35058 0.00130 0.00000 0.00093 0.00131 2.35189 A36 2.03681 -0.00397 0.00000 -0.00737 -0.00698 2.02983 A37 1.71771 0.00218 0.00000 0.01016 0.01193 1.72965 A38 1.82834 -0.00039 0.00000 0.01978 0.01589 1.84423 A39 1.58336 -0.00042 0.00000 0.02484 0.02596 1.60932 A40 1.86762 -0.00125 0.00000 -0.00015 -0.00105 1.86657 A41 2.11835 0.00014 0.00000 -0.02488 -0.02624 2.09212 A42 2.20368 0.00060 0.00000 -0.00143 -0.00047 2.20321 A43 1.89642 0.00027 0.00000 0.00860 0.00373 1.90015 A44 1.79864 0.00290 0.00000 -0.06716 -0.06509 1.73355 A45 1.54205 -0.00040 0.00000 0.02228 0.02456 1.56661 A46 1.86369 -0.00260 0.00000 0.00252 0.00221 1.86590 A47 2.19986 0.00034 0.00000 -0.00567 -0.00526 2.19460 A48 2.07446 0.00100 0.00000 0.02050 0.02024 2.09471 A49 1.90043 0.00413 0.00000 0.00332 0.00265 1.90309 A50 2.34595 0.00072 0.00000 0.00340 0.00336 2.34931 A51 2.03577 -0.00483 0.00000 -0.00498 -0.00501 2.03077 A52 1.88402 -0.00260 0.00000 0.00139 0.00034 1.88436 A53 1.09624 0.00082 0.00000 -0.01789 -0.01935 1.07689 D1 0.59921 0.00066 0.00000 -0.02186 -0.02240 0.57681 D2 -2.86737 -0.00101 0.00000 -0.05155 -0.05064 -2.91802 D3 -1.13814 -0.00126 0.00000 -0.03694 -0.03656 -1.17470 D4 -1.53284 -0.00104 0.00000 -0.05909 -0.05597 -1.58881 D5 -2.69591 0.00082 0.00000 -0.02481 -0.02597 -2.72189 D6 0.12069 -0.00085 0.00000 -0.05451 -0.05421 0.06647 D7 1.84992 -0.00110 0.00000 -0.03990 -0.04013 1.80979 D8 1.45522 -0.00088 0.00000 -0.06204 -0.05954 1.39568 D9 -0.13245 0.00121 0.00000 0.07712 0.07769 -0.05477 D10 2.85950 0.00080 0.00000 0.06925 0.06903 2.92853 D11 -3.12008 0.00111 0.00000 0.07969 0.08085 -3.03924 D12 -0.12813 0.00070 0.00000 0.07182 0.07219 -0.05594 D13 -0.26302 -0.00208 0.00000 -0.10569 -0.10582 -0.36883 D14 1.85101 -0.00107 0.00000 -0.10147 -0.10084 1.75017 D15 -2.41696 -0.00123 0.00000 -0.10828 -0.10702 -2.52399 D16 -3.09826 -0.00031 0.00000 -0.07394 -0.07513 3.10980 D17 -0.98423 0.00070 0.00000 -0.06972 -0.07015 -1.05438 D18 1.03098 0.00053 0.00000 -0.07653 -0.07634 0.95464 D19 1.40832 -0.00195 0.00000 -0.08703 -0.08838 1.31994 D20 -2.76084 -0.00094 0.00000 -0.08282 -0.08340 -2.84424 D21 -0.74563 -0.00110 0.00000 -0.08962 -0.08958 -0.83521 D22 1.39763 -0.00196 0.00000 -0.01856 -0.02088 1.37675 D23 -2.77153 -0.00095 0.00000 -0.01435 -0.01590 -2.78743 D24 -0.75632 -0.00112 0.00000 -0.02115 -0.02209 -0.77840 D25 -3.12460 -0.00052 0.00000 -0.10754 -0.10795 3.05064 D26 1.23583 0.00018 0.00000 -0.11581 -0.11518 1.12065 D27 -0.99736 -0.00023 0.00000 -0.12722 -0.12814 -1.12549 D28 1.03420 -0.00028 0.00000 -0.10721 -0.10697 0.92722 D29 -0.88856 0.00042 0.00000 -0.11548 -0.11420 -1.00276 D30 -3.12174 0.00001 0.00000 -0.12689 -0.12716 3.03428 D31 -1.00186 -0.00131 0.00000 -0.11869 -0.11874 -1.12060 D32 -2.92461 -0.00061 0.00000 -0.12696 -0.12597 -3.05058 D33 1.12539 -0.00101 0.00000 -0.13837 -0.13893 0.98646 D34 2.10122 -0.00052 0.00000 -0.11409 -0.11404 1.98718 D35 0.02377 0.00004 0.00000 -0.15196 -0.15196 -0.12819 D36 -2.02680 -0.00110 0.00000 -0.12927 -0.13097 -2.15777 D37 -0.45008 0.00131 0.00000 0.16408 0.16480 -0.28528 D38 1.57556 0.00157 0.00000 0.18450 0.18494 1.76050 D39 -2.64695 0.00121 0.00000 0.17940 0.18061 -2.46633 D40 -2.56468 0.00100 0.00000 0.16590 0.16610 -2.39857 D41 -0.53905 0.00125 0.00000 0.18632 0.18625 -0.35280 D42 1.52164 0.00089 0.00000 0.18122 0.18192 1.70356 D43 1.70716 0.00138 0.00000 0.16860 0.16812 1.87528 D44 -2.55039 0.00164 0.00000 0.18902 0.18826 -2.36213 D45 -0.48971 0.00128 0.00000 0.18392 0.18394 -0.30577 D46 0.91807 -0.00049 0.00000 -0.12151 -0.12131 0.79676 D47 -2.66510 -0.00144 0.00000 -0.10145 -0.10087 -2.76597 D48 -0.85604 0.00019 0.00000 -0.10750 -0.10543 -0.96147 D49 -1.13309 -0.00075 0.00000 -0.14061 -0.14075 -1.27385 D50 1.56692 -0.00171 0.00000 -0.12055 -0.12031 1.44661 D51 -2.90720 -0.00008 0.00000 -0.12659 -0.12487 -3.03207 D52 3.10807 -0.00071 0.00000 -0.13109 -0.13196 2.97610 D53 -0.47510 -0.00167 0.00000 -0.11103 -0.11152 -0.58662 D54 1.33396 -0.00004 0.00000 -0.11707 -0.11609 1.21788 D55 -0.62570 -0.00174 0.00000 -0.01146 -0.01128 -0.63698 D56 2.66601 -0.00131 0.00000 -0.00355 -0.00259 2.66343 D57 2.97528 -0.00028 0.00000 -0.02759 -0.02820 2.94708 D58 -0.01619 0.00016 0.00000 -0.01968 -0.01951 -0.03570 D59 1.25437 0.00020 0.00000 -0.02555 -0.02719 1.22718 D60 -1.73710 0.00064 0.00000 -0.01764 -0.01850 -1.75560 D61 1.21880 -0.00111 0.00000 -0.09820 -0.09974 1.11907 D62 -0.75383 0.00036 0.00000 -0.07318 -0.07432 -0.82815 D63 -2.83555 -0.00085 0.00000 -0.09337 -0.09427 -2.92982 D64 -0.84364 0.00004 0.00000 -0.11650 -0.11656 -0.96019 D65 -2.81627 0.00151 0.00000 -0.09148 -0.09114 -2.90741 D66 1.38520 0.00030 0.00000 -0.11167 -0.11110 1.27410 D67 -2.97027 -0.00090 0.00000 -0.11686 -0.11732 -3.08759 D68 1.34028 0.00057 0.00000 -0.09184 -0.09191 1.24837 D69 -0.74144 -0.00064 0.00000 -0.11203 -0.11186 -0.85330 D70 -1.72797 -0.00177 0.00000 -0.10898 -0.10625 -1.83422 D71 0.16278 -0.00170 0.00000 -0.08394 -0.08490 0.07788 D72 2.87912 -0.00267 0.00000 -0.13963 -0.13837 2.74075 D73 1.45693 -0.00085 0.00000 -0.14585 -0.14371 1.31322 D74 -2.93551 -0.00078 0.00000 -0.12082 -0.12236 -3.05786 D75 -0.21917 -0.00175 0.00000 -0.17651 -0.17582 -0.39499 D76 -0.13618 0.00166 0.00000 0.08587 0.08716 -0.04902 D77 2.97094 0.00105 0.00000 0.11537 0.11699 3.08794 D78 -0.23914 0.00112 0.00000 0.13905 0.13913 -0.10001 D79 1.69012 0.00333 0.00000 0.06708 0.06746 1.75758 D80 -2.01964 0.00127 0.00000 0.10514 0.10593 -1.91371 D81 -2.05113 -0.00070 0.00000 0.12040 0.12020 -1.93093 D82 -0.12187 0.00151 0.00000 0.04843 0.04853 -0.07334 D83 2.45155 -0.00055 0.00000 0.08649 0.08700 2.53855 D84 1.54255 0.00051 0.00000 0.18698 0.18621 1.72876 D85 -2.81138 0.00272 0.00000 0.11501 0.11455 -2.69684 D86 -0.23796 0.00067 0.00000 0.15307 0.15301 -0.08495 D87 1.75090 0.00232 0.00000 0.02434 0.02604 1.77694 D88 -1.90195 0.00066 0.00000 -0.04409 -0.04064 -1.94259 D89 2.03843 0.00028 0.00000 -0.01530 -0.01845 2.01999 D90 -1.15551 0.00056 0.00000 0.02841 0.02600 -1.12951 D91 0.04198 -0.00027 0.00000 0.00341 0.00388 0.04586 D92 3.13123 0.00001 0.00000 0.04713 0.04832 -3.10364 D93 -2.57973 0.00176 0.00000 -0.02188 -0.02258 -2.60231 D94 0.50952 0.00204 0.00000 0.02183 0.02186 0.53138 D95 0.06004 -0.00095 0.00000 -0.05589 -0.05699 0.00305 D96 -3.03972 -0.00131 0.00000 -0.09105 -0.09254 -3.13226 Item Value Threshold Converged? Maximum Force 0.062146 0.000450 NO RMS Force 0.005259 0.000300 NO Maximum Displacement 0.413038 0.001800 NO RMS Displacement 0.102125 0.001200 NO Predicted change in Energy=-7.471508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.577121 1.195567 0.437240 2 6 0 -0.232564 1.188763 0.053009 3 6 0 0.611225 2.409196 0.187941 4 6 0 -0.209841 3.687148 0.265653 5 6 0 -1.618648 3.500221 -0.191511 6 6 0 -2.305630 2.375404 0.280776 7 1 0 -0.272157 4.006658 1.344776 8 1 0 0.289300 4.514726 -0.304488 9 1 0 1.239490 2.313411 1.116764 10 1 0 1.344528 2.476111 -0.660509 11 1 0 0.317195 0.237587 -0.038868 12 1 0 -2.083668 0.259019 0.712195 13 1 0 -3.400193 2.377919 0.377824 14 1 0 -2.156359 4.407093 -0.510477 15 6 0 0.591500 1.567131 -2.632043 16 6 0 -0.770724 1.421114 -2.056680 17 6 0 -1.397250 2.685817 -2.154086 18 6 0 -0.383390 3.630303 -2.693943 19 8 0 0.804223 2.922348 -2.968862 20 8 0 1.515668 0.797841 -2.866996 21 8 0 -0.371143 4.836245 -2.943277 22 1 0 -1.270497 0.448552 -2.080026 23 1 0 -2.461514 2.859299 -2.341142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398397 0.000000 3 C 2.514737 1.489846 0.000000 4 C 2.847257 2.507521 1.520970 0.000000 5 C 2.389243 2.706263 2.511305 1.492876 0.000000 6 C 1.395429 2.399500 2.918527 2.472495 1.400076 7 H 3.229364 3.100123 2.161138 1.127154 2.104684 8 H 3.879498 3.385583 2.186179 1.122091 2.163850 9 H 3.105580 2.136201 1.125435 2.170738 3.359919 10 H 3.373555 2.157218 1.123422 2.177257 3.170043 11 H 2.175508 1.102457 2.203130 3.502852 3.796784 12 H 1.099688 2.173830 3.487198 3.932264 3.396811 13 H 2.173725 3.399040 4.016031 3.450364 2.181194 14 H 3.398174 3.791590 3.484093 2.215769 1.101495 15 C 3.776437 2.834033 2.943088 3.678758 3.818087 16 C 2.630739 2.189610 2.815033 3.292831 2.918993 17 C 2.994690 2.910143 3.097673 2.875368 2.136345 18 C 4.142130 3.678262 3.284147 2.965226 2.793735 19 O 4.500456 3.634824 3.204056 3.474958 3.730673 20 O 4.543292 3.425720 3.570311 4.597713 4.927983 21 O 5.112418 4.722399 4.081683 3.412283 3.303550 22 H 2.643610 2.484965 3.539586 4.137113 3.605604 23 H 3.357017 3.672992 4.005069 3.542704 2.396272 6 7 8 9 10 6 C 0.000000 7 H 2.815688 0.000000 8 H 3.413633 1.814783 0.000000 9 H 3.642883 2.281261 2.787222 0.000000 10 H 3.770916 2.996233 2.322974 1.787793 0.000000 11 H 3.398771 4.058042 4.285470 2.548561 2.540244 12 H 2.171285 4.210289 4.977516 3.927796 4.307243 13 H 1.098860 3.656829 4.317853 4.698602 4.857999 14 H 2.185435 2.674422 2.456677 4.308505 4.000926 15 C 4.187026 4.744711 3.767910 3.876903 2.297877 16 C 2.954710 4.301571 3.710022 3.861076 2.745287 17 C 2.617263 3.905443 3.100059 4.217765 3.129232 18 C 3.757491 4.057742 2.635187 4.346198 2.907356 19 O 4.531058 4.576220 3.146379 4.153625 2.412374 20 O 5.196103 5.588546 4.678211 4.271249 2.777492 21 O 4.493606 4.368685 2.739118 5.044082 3.704698 22 H 3.218329 5.038459 4.703112 4.471823 3.600608 23 H 2.670751 4.437985 3.802023 5.094364 4.178195 11 12 13 14 15 11 H 0.000000 12 H 2.515690 0.000000 13 H 4.309713 2.516899 0.000000 14 H 4.870900 4.325128 2.540424 0.000000 15 C 2.927027 4.477903 5.064612 4.485215 0.000000 16 C 2.579897 3.277340 3.708962 3.636867 1.485940 17 C 3.661598 3.817865 3.243016 2.498096 2.331315 18 C 4.364719 5.085104 4.483896 2.917935 2.282745 19 O 4.003749 5.383625 5.401280 4.124703 1.412555 20 O 3.122264 5.104523 6.098458 5.662478 1.225192 21 O 5.482432 6.102968 5.123302 3.047898 3.422083 22 H 2.594532 2.914390 3.781413 4.349515 2.241200 23 H 4.460388 4.028287 2.916440 2.416635 3.327945 16 17 18 19 20 16 C 0.000000 17 C 1.414743 0.000000 18 C 2.331663 1.487082 0.000000 19 O 2.359287 2.359299 1.409683 0.000000 20 O 2.504529 3.543697 3.414559 2.242779 0.000000 21 O 3.550893 2.509991 1.231508 2.246140 4.458092 22 H 1.093707 2.242076 3.359672 3.348755 2.916169 23 H 2.237871 1.094415 2.244441 3.326116 4.510444 21 22 23 21 O 0.000000 22 H 4.561347 0.000000 23 H 2.939478 2.701555 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 -2.207993 -0.994144 -0.548435 2 6 0 -1.204042 -1.429588 0.322188 3 6 0 -0.801201 -0.611912 1.500647 4 6 0 -1.178175 0.854532 1.356491 5 6 0 -1.504387 1.234080 -0.049996 6 6 0 -2.344535 0.376703 -0.770599 7 1 0 -2.114246 1.043287 1.955337 8 1 0 -0.371273 1.514328 1.772025 9 1 0 -1.294782 -1.034481 2.419569 10 1 0 0.302633 -0.707103 1.686568 11 1 0 -0.924849 -2.495279 0.364239 12 1 0 -2.772791 -1.716938 -1.154970 13 1 0 -2.976099 0.754306 -1.586710 14 1 0 -1.426924 2.303782 -0.301047 15 6 0 1.552974 -1.047229 -0.211115 16 6 0 0.363331 -0.770277 -1.057321 17 6 0 0.233670 0.636150 -1.138854 18 6 0 1.281472 1.218805 -0.259061 19 8 0 2.057104 0.175258 0.285561 20 8 0 2.157379 -2.059348 0.122659 21 8 0 1.597986 2.363168 0.067838 22 1 0 0.056197 -1.493028 -1.818566 23 1 0 -0.124301 1.195786 -2.008572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195258 0.8822027 0.6769026 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 470.6359329430 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998959 -0.036826 -0.004576 0.026536 Ang= -5.23 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) = -0.478098477346E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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 0.001205124 0.001045975 0.000956538 2 6 -0.001785133 -0.000603224 -0.005922687 3 6 -0.000554335 0.000710018 0.001707058 4 6 -0.001753152 -0.000347366 -0.000042387 5 6 0.000172196 -0.001544754 -0.002842881 6 6 0.001349633 -0.001344682 0.000535078 7 1 0.001325256 0.002049102 -0.000553567 8 1 -0.000107841 -0.001136347 -0.000763346 9 1 -0.001482007 -0.000562233 0.000944863 10 1 0.001196839 0.000014771 0.000637910 11 1 -0.000509842 -0.000148955 0.000608167 12 1 -0.000016246 -0.000050340 -0.000876749 13 1 0.000118396 -0.000030877 0.000138630 14 1 -0.000437768 0.000412787 0.001817509 15 6 0.006354200 -0.004607502 -0.001386026 16 6 0.000651060 -0.000845069 0.000880838 17 6 -0.000645175 0.001623946 0.004340696 18 6 0.001683607 0.019098314 -0.006779772 19 8 -0.000596631 0.000664716 -0.001080175 20 8 -0.007402297 0.007591904 0.002081392 21 8 0.000862182 -0.022768632 0.004641641 22 1 -0.000078537 0.001452697 0.000915424 23 1 0.000450471 -0.000674247 0.000041846 ------------------------------------------------------------------- Cartesian Forces: Max 0.022768632 RMS 0.004249231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023227129 RMS 0.002027032 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 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07102 -0.00507 0.00354 0.00839 0.01061 Eigenvalues --- 0.01142 0.01439 0.01630 0.01927 0.02027 Eigenvalues --- 0.02309 0.02492 0.02805 0.03104 0.03560 Eigenvalues --- 0.03816 0.04018 0.04082 0.04204 0.04443 Eigenvalues --- 0.04604 0.04754 0.05318 0.06604 0.07687 Eigenvalues --- 0.08344 0.08781 0.09276 0.10529 0.11093 Eigenvalues --- 0.11225 0.11244 0.12275 0.12535 0.14960 Eigenvalues --- 0.15394 0.16374 0.17968 0.19602 0.27464 Eigenvalues --- 0.31684 0.32644 0.35006 0.37928 0.38402 Eigenvalues --- 0.39046 0.39203 0.39964 0.40382 0.40818 Eigenvalues --- 0.41527 0.41665 0.42582 0.44504 0.46551 Eigenvalues --- 0.49190 0.51274 0.54460 0.61100 0.64066 Eigenvalues --- 0.69673 0.86757 0.999291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D83 D94 1 0.56345 0.35120 0.24980 0.17978 -0.17290 D93 D80 D55 A45 D56 1 -0.16419 0.15316 0.15243 -0.13753 0.13718 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05345 -0.10350 -0.00350 -0.07102 2 R2 -0.03685 0.07620 -0.00351 -0.00507 3 R3 -0.00599 0.00450 0.00196 0.00354 4 R4 0.05296 -0.01675 -0.00081 0.00839 5 R5 -0.00274 -0.00216 0.00117 0.01061 6 R6 -0.17219 0.35120 -0.00162 0.01142 7 R7 0.16866 0.24980 0.00051 0.01439 8 R8 0.04711 0.01477 0.00076 0.01630 9 R9 -0.00708 0.00897 -0.00010 0.01927 10 R10 -0.00581 0.00285 -0.00007 0.02027 11 R11 0.04665 -0.01826 0.00007 0.02309 12 R12 -0.00746 0.00988 0.00050 0.02492 13 R13 -0.00551 0.00418 0.00015 0.02805 14 R14 0.05174 -0.11812 -0.00008 0.03104 15 R15 -0.00254 0.00096 0.00009 0.03560 16 R16 -0.22439 0.56345 0.00033 0.03816 17 R17 -0.00580 0.00380 0.00006 0.04018 18 R18 0.03808 0.02739 -0.00034 0.04082 19 R19 -0.00903 -0.00133 -0.00023 0.04204 20 R20 -0.06822 -0.05529 -0.00054 0.04443 21 R21 0.04912 -0.13105 -0.00091 0.04604 22 R22 0.00231 -0.02291 0.00003 0.04754 23 R23 0.03812 0.00979 0.00108 0.05318 24 R24 -0.00046 -0.02503 -0.00067 0.06604 25 R25 -0.00819 0.01180 0.00017 0.07687 26 R26 -0.07650 0.06689 0.00048 0.08344 27 A1 -0.01626 0.02419 0.00066 0.08781 28 A2 0.00333 0.01194 -0.00027 0.09276 29 A3 0.01601 -0.03691 0.00091 0.10529 30 A4 -0.04377 0.02387 -0.00036 0.11093 31 A5 -0.00981 0.00142 0.00002 0.11225 32 A6 0.07521 0.00367 0.00000 0.11244 33 A7 0.09046 0.02664 0.00063 0.12275 34 A8 -0.00844 0.01083 -0.00029 0.12535 35 A9 0.08010 -0.07229 0.00050 0.14960 36 A10 0.05908 -0.10525 0.00066 0.15394 37 A11 0.02559 -0.03896 -0.00033 0.16374 38 A12 0.02513 -0.02976 0.00056 0.17968 39 A13 -0.02432 0.01224 0.00036 0.19602 40 A14 0.00271 -0.01384 0.00055 0.27464 41 A15 0.00228 0.01193 0.00028 0.31684 42 A16 0.00506 -0.02291 0.00149 0.32644 43 A17 0.01197 0.01933 0.00031 0.35006 44 A18 0.00426 -0.00919 -0.00018 0.37928 45 A19 -0.02943 0.01542 -0.00131 0.38402 46 A20 0.01013 -0.02832 -0.00038 0.39046 47 A21 0.00918 0.02574 0.00005 0.39203 48 A22 0.00565 -0.03223 0.00057 0.39964 49 A23 0.00676 0.00817 0.00020 0.40382 50 A24 -0.00111 0.00719 0.00013 0.40818 51 A25 -0.05130 0.05659 0.00039 0.41527 52 A26 -0.01159 0.00333 -0.00110 0.41665 53 A27 0.08302 -0.11253 0.00242 0.42582 54 A28 -0.01318 0.01221 -0.00039 0.44504 55 A29 0.08203 -0.05053 -0.00102 0.46551 56 A30 0.01239 -0.00603 -0.00030 0.49190 57 A31 -0.01610 0.01615 -0.00040 0.51274 58 A32 0.01712 -0.03426 -0.00332 0.54460 59 A33 0.00211 0.02072 -0.00406 0.61100 60 A34 -0.00363 -0.00762 -0.00321 0.64066 61 A35 -0.00558 0.00683 -0.00005 0.69673 62 A36 0.00908 0.00065 0.00816 0.86757 63 A37 -0.00276 -0.02417 -0.02367 0.99929 64 A38 -0.00046 -0.01125 0.000001000.00000 65 A39 0.17706 -0.03009 0.000001000.00000 66 A40 -0.00753 0.01232 0.000001000.00000 67 A41 -0.02982 -0.01160 0.000001000.00000 68 A42 -0.06138 0.03252 0.000001000.00000 69 A43 0.00335 -0.00798 0.000001000.00000 70 A44 -0.00928 -0.02694 0.000001000.00000 71 A45 0.18126 -0.13753 0.000001000.00000 72 A46 -0.00967 0.02607 0.000001000.00000 73 A47 -0.06413 0.06546 0.000001000.00000 74 A48 -0.02820 0.00370 0.000001000.00000 75 A49 -0.00265 -0.01305 0.000001000.00000 76 A50 0.00406 0.01717 0.000001000.00000 77 A51 -0.00151 -0.00417 0.000001000.00000 78 A52 0.02421 -0.01634 0.000001000.00000 79 A53 -0.15667 0.06100 0.000001000.00000 80 D1 0.18126 -0.11017 0.000001000.00000 81 D2 -0.02704 0.01231 0.000001000.00000 82 D3 0.04677 -0.03077 0.000001000.00000 83 D4 0.06472 -0.00670 0.000001000.00000 84 D5 0.20475 -0.11914 0.000001000.00000 85 D6 -0.00355 0.00335 0.000001000.00000 86 D7 0.07026 -0.03974 0.000001000.00000 87 D8 0.08821 -0.01567 0.000001000.00000 88 D9 0.00883 -0.03696 0.000001000.00000 89 D10 0.03092 -0.01650 0.000001000.00000 90 D11 -0.01348 -0.03255 0.000001000.00000 91 D12 0.00861 -0.01209 0.000001000.00000 92 D13 -0.18847 0.11965 0.000001000.00000 93 D14 -0.19607 0.08897 0.000001000.00000 94 D15 -0.18815 0.07659 0.000001000.00000 95 D16 0.01010 0.00477 0.000001000.00000 96 D17 0.00251 -0.02592 0.000001000.00000 97 D18 0.01042 -0.03830 0.000001000.00000 98 D19 -0.05868 0.08407 0.000001000.00000 99 D20 -0.06628 0.05339 0.000001000.00000 100 D21 -0.05836 0.04101 0.000001000.00000 101 D22 -0.05244 0.09920 0.000001000.00000 102 D23 -0.06003 0.06852 0.000001000.00000 103 D24 -0.05212 0.05614 0.000001000.00000 104 D25 -0.03938 -0.00526 0.000001000.00000 105 D26 -0.03017 -0.00669 0.000001000.00000 106 D27 -0.03321 -0.02680 0.000001000.00000 107 D28 -0.01820 -0.02155 0.000001000.00000 108 D29 -0.00899 -0.02299 0.000001000.00000 109 D30 -0.01203 -0.04309 0.000001000.00000 110 D31 -0.03332 -0.00761 0.000001000.00000 111 D32 -0.02411 -0.00904 0.000001000.00000 112 D33 -0.02715 -0.02915 0.000001000.00000 113 D34 0.00298 -0.01866 0.000001000.00000 114 D35 -0.01806 -0.04375 0.000001000.00000 115 D36 -0.03676 -0.01565 0.000001000.00000 116 D37 0.03610 0.00618 0.000001000.00000 117 D38 0.03219 -0.04283 0.000001000.00000 118 D39 0.04226 -0.03633 0.000001000.00000 119 D40 0.04521 0.03173 0.000001000.00000 120 D41 0.04130 -0.01728 0.000001000.00000 121 D42 0.05137 -0.01078 0.000001000.00000 122 D43 0.03057 0.04493 0.000001000.00000 123 D44 0.02666 -0.00408 0.000001000.00000 124 D45 0.03673 0.00242 0.000001000.00000 125 D46 0.13646 -0.13646 0.000001000.00000 126 D47 -0.04778 0.03815 0.000001000.00000 127 D48 0.00983 -0.03178 0.000001000.00000 128 D49 0.13692 -0.08995 0.000001000.00000 129 D50 -0.04732 0.08465 0.000001000.00000 130 D51 0.01029 0.01472 0.000001000.00000 131 D52 0.13155 -0.08430 0.000001000.00000 132 D53 -0.05268 0.09030 0.000001000.00000 133 D54 0.00493 0.02037 0.000001000.00000 134 D55 -0.16785 0.15243 0.000001000.00000 135 D56 -0.19145 0.13718 0.000001000.00000 136 D57 0.02596 -0.02952 0.000001000.00000 137 D58 0.00236 -0.04477 0.000001000.00000 138 D59 -0.03783 0.00729 0.000001000.00000 139 D60 -0.06143 -0.00796 0.000001000.00000 140 D61 -0.01679 0.03654 0.000001000.00000 141 D62 -0.00317 0.02195 0.000001000.00000 142 D63 -0.00769 0.04651 0.000001000.00000 143 D64 -0.00413 0.01456 0.000001000.00000 144 D65 0.00950 -0.00003 0.000001000.00000 145 D66 0.00498 0.02453 0.000001000.00000 146 D67 -0.00467 0.01055 0.000001000.00000 147 D68 0.00895 -0.00404 0.000001000.00000 148 D69 0.00443 0.02052 0.000001000.00000 149 D70 -0.00412 -0.00790 0.000001000.00000 150 D71 -0.00776 -0.02582 0.000001000.00000 151 D72 -0.20386 0.04489 0.000001000.00000 152 D73 0.02588 0.02447 0.000001000.00000 153 D74 0.02224 0.00654 0.000001000.00000 154 D75 -0.17387 0.07726 0.000001000.00000 155 D76 0.00228 0.04226 0.000001000.00000 156 D77 -0.02152 0.01665 0.000001000.00000 157 D78 0.01693 -0.00320 0.000001000.00000 158 D79 0.00347 -0.02551 0.000001000.00000 159 D80 -0.19496 0.15316 0.000001000.00000 160 D81 0.02297 0.02343 0.000001000.00000 161 D82 0.00951 0.00111 0.000001000.00000 162 D83 -0.18892 0.17978 0.000001000.00000 163 D84 0.22249 -0.03687 0.000001000.00000 164 D85 0.20902 -0.05919 0.000001000.00000 165 D86 0.01060 0.11948 0.000001000.00000 166 D87 0.09734 -0.04788 0.000001000.00000 167 D88 -0.12126 0.02790 0.000001000.00000 168 D89 -0.01071 0.01265 0.000001000.00000 169 D90 -0.02728 0.00395 0.000001000.00000 170 D91 -0.00766 0.02411 0.000001000.00000 171 D92 -0.02423 0.01540 0.000001000.00000 172 D93 0.19064 -0.16419 0.000001000.00000 173 D94 0.17407 -0.17290 0.000001000.00000 174 D95 0.00304 -0.03914 0.000001000.00000 175 D96 0.01617 -0.03234 0.000001000.00000 RFO step: Lambda0=1.718693945D-04 Lambda=-7.21368421D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.971 Iteration 1 RMS(Cart)= 0.04972802 RMS(Int)= 0.00176679 Iteration 2 RMS(Cart)= 0.00183442 RMS(Int)= 0.00060778 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00060778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64259 -0.00172 0.00000 -0.01739 -0.01734 2.62525 R2 2.63698 -0.00134 0.00000 0.00713 0.00667 2.64365 R3 2.07811 -0.00017 0.00000 -0.00037 -0.00037 2.07773 R4 2.81540 -0.00016 0.00000 -0.00456 -0.00444 2.81096 R5 2.08334 -0.00018 0.00000 -0.00127 -0.00127 2.08208 R6 4.13776 -0.00112 0.00000 0.00174 0.00148 4.13925 R7 4.69590 -0.00174 0.00000 -0.18435 -0.18460 4.51130 R8 2.87422 -0.00027 0.00000 0.00256 0.00270 2.87692 R9 2.12676 0.00000 0.00000 0.00130 0.00130 2.12807 R10 2.12296 0.00030 0.00000 0.00121 0.00121 2.12417 R11 2.82113 -0.00063 0.00000 -0.00429 -0.00429 2.81683 R12 2.13001 -0.00002 0.00000 -0.00021 -0.00021 2.12980 R13 2.12044 -0.00050 0.00000 0.00146 0.00146 2.12191 R14 2.64576 -0.00002 0.00000 -0.02816 -0.02864 2.61712 R15 2.08152 0.00003 0.00000 0.00137 0.00137 2.08289 R16 4.03711 -0.00117 0.00000 0.09611 0.09625 4.13336 R17 2.07655 -0.00011 0.00000 0.00131 0.00131 2.07786 R18 2.80802 0.00000 0.00000 0.00648 0.00690 2.81492 R19 2.66934 -0.00152 0.00000 -0.00637 -0.00651 2.66283 R20 2.31528 -0.01075 0.00000 -0.03043 -0.03043 2.28484 R21 2.67348 -0.00115 0.00000 -0.02235 -0.02159 2.65189 R22 2.06681 -0.00058 0.00000 -0.01558 -0.01445 2.05236 R23 2.81018 0.00092 0.00000 0.01008 0.00990 2.82007 R24 2.06814 -0.00055 0.00000 -0.00610 -0.00610 2.06204 R25 2.66392 -0.00249 0.00000 -0.00409 -0.00462 2.65930 R26 2.32721 -0.02323 0.00000 -0.05132 -0.05132 2.27589 A1 2.06607 0.00027 0.00000 -0.00160 -0.00188 2.06419 A2 2.10302 -0.00026 0.00000 0.00354 0.00371 2.10673 A3 2.10322 -0.00004 0.00000 -0.00370 -0.00363 2.09960 A4 2.11260 -0.00020 0.00000 -0.00914 -0.00936 2.10324 A5 2.10199 -0.00021 0.00000 0.00020 0.00007 2.10206 A6 1.59870 -0.00008 0.00000 0.01034 0.01085 1.60955 A7 1.40575 -0.00013 0.00000 -0.01040 -0.00967 1.39608 A8 2.01738 0.00020 0.00000 0.00297 0.00318 2.02056 A9 1.71079 0.00055 0.00000 0.01102 0.01098 1.72177 A10 2.16315 0.00061 0.00000 0.03038 0.02871 2.19186 A11 1.70502 0.00013 0.00000 -0.00429 -0.00485 1.70017 A12 1.45025 0.00005 0.00000 -0.00138 -0.00069 1.44956 A13 1.96836 0.00010 0.00000 0.01355 0.01133 1.97969 A14 1.89779 -0.00031 0.00000 -0.02014 -0.01930 1.87848 A15 1.92845 -0.00006 0.00000 -0.00515 -0.00468 1.92377 A16 1.90784 0.00027 0.00000 -0.00404 -0.00318 1.90466 A17 1.91868 -0.00015 0.00000 -0.00052 0.00008 1.91876 A18 1.83794 0.00015 0.00000 0.01615 0.01573 1.85367 A19 1.96988 -0.00032 0.00000 0.00837 0.00565 1.97554 A20 1.89329 0.00028 0.00000 0.00920 0.00996 1.90325 A21 1.93221 -0.00021 0.00000 -0.00777 -0.00718 1.92503 A22 1.85095 0.00030 0.00000 0.01495 0.01533 1.86628 A23 1.93535 0.00037 0.00000 -0.00268 -0.00160 1.93375 A24 1.87757 -0.00041 0.00000 -0.02238 -0.02271 1.85485 A25 2.04917 -0.00019 0.00000 0.02956 0.02862 2.07780 A26 2.03338 -0.00025 0.00000 -0.00685 -0.00558 2.02780 A27 1.80417 0.00045 0.00000 -0.06560 -0.06544 1.73872 A28 2.11718 0.00021 0.00000 -0.01608 -0.01647 2.10071 A29 1.62530 -0.00030 0.00000 0.00278 0.00340 1.62869 A30 1.66938 0.00041 0.00000 0.04460 0.04466 1.71405 A31 2.04984 0.00007 0.00000 0.01234 0.01150 2.06134 A32 2.10838 -0.00011 0.00000 -0.01202 -0.01154 2.09683 A33 2.11380 0.00001 0.00000 -0.00153 -0.00119 2.11261 A34 1.90145 0.00120 0.00000 0.00419 0.00440 1.90585 A35 2.35189 0.00058 0.00000 0.00513 0.00468 2.35657 A36 2.02983 -0.00178 0.00000 -0.00950 -0.00992 2.01992 A37 1.72965 0.00067 0.00000 0.00280 0.00341 1.73306 A38 1.84423 -0.00010 0.00000 0.01031 0.00987 1.85410 A39 1.60932 -0.00025 0.00000 -0.09810 -0.09704 1.51228 A40 1.86657 -0.00046 0.00000 -0.00050 -0.00151 1.86506 A41 2.09212 0.00035 0.00000 0.03013 0.02752 2.11964 A42 2.20321 0.00000 0.00000 0.01998 0.01840 2.22161 A43 1.90015 0.00024 0.00000 -0.01139 -0.01241 1.88774 A44 1.73355 0.00141 0.00000 0.07021 0.07066 1.80421 A45 1.56661 -0.00033 0.00000 -0.04400 -0.04362 1.52299 A46 1.86590 -0.00100 0.00000 0.00262 0.00225 1.86815 A47 2.19460 -0.00006 0.00000 0.00657 0.00622 2.20082 A48 2.09471 0.00049 0.00000 -0.01285 -0.01221 2.08249 A49 1.90309 0.00139 0.00000 0.00095 0.00041 1.90349 A50 2.34931 0.00054 0.00000 0.00712 0.00724 2.35655 A51 2.03077 -0.00192 0.00000 -0.00823 -0.00810 2.02267 A52 1.88436 -0.00106 0.00000 -0.00533 -0.00593 1.87843 A53 1.07689 0.00020 0.00000 0.08072 0.08100 1.15789 D1 0.57681 0.00038 0.00000 0.01953 0.01905 0.59586 D2 -2.91802 -0.00026 0.00000 0.00024 0.00002 -2.91799 D3 -1.17470 -0.00019 0.00000 0.00147 0.00091 -1.17379 D4 -1.58881 -0.00022 0.00000 -0.00821 -0.00710 -1.59592 D5 -2.72189 0.00023 0.00000 0.00658 0.00625 -2.71564 D6 0.06647 -0.00042 0.00000 -0.01271 -0.01278 0.05370 D7 1.80979 -0.00034 0.00000 -0.01148 -0.01189 1.79790 D8 1.39568 -0.00037 0.00000 -0.02115 -0.01990 1.37577 D9 -0.05477 0.00022 0.00000 -0.01423 -0.01379 -0.06856 D10 2.92853 0.00003 0.00000 -0.02277 -0.02232 2.90621 D11 -3.03924 0.00039 0.00000 -0.00196 -0.00173 -3.04097 D12 -0.05594 0.00021 0.00000 -0.01049 -0.01026 -0.06620 D13 -0.36883 -0.00079 0.00000 -0.07421 -0.07440 -0.44324 D14 1.75017 -0.00060 0.00000 -0.08454 -0.08459 1.66558 D15 -2.52399 -0.00062 0.00000 -0.07950 -0.07922 -2.60321 D16 3.10980 -0.00010 0.00000 -0.05542 -0.05577 3.05403 D17 -1.05438 0.00009 0.00000 -0.06575 -0.06596 -1.12034 D18 0.95464 0.00007 0.00000 -0.06070 -0.06059 0.89405 D19 1.31994 -0.00058 0.00000 -0.05703 -0.05684 1.26310 D20 -2.84424 -0.00039 0.00000 -0.06736 -0.06703 -2.91126 D21 -0.83521 -0.00042 0.00000 -0.06232 -0.06166 -0.89687 D22 1.37675 -0.00069 0.00000 -0.07391 -0.07481 1.30194 D23 -2.78743 -0.00049 0.00000 -0.08424 -0.08500 -2.87242 D24 -0.77840 -0.00052 0.00000 -0.07919 -0.07963 -0.85803 D25 3.05064 -0.00029 0.00000 0.02123 0.02115 3.07178 D26 1.12065 -0.00001 0.00000 0.01791 0.01875 1.13940 D27 -1.12549 0.00011 0.00000 0.03190 0.03169 -1.09380 D28 0.92722 -0.00014 0.00000 0.02732 0.02718 0.95440 D29 -1.00276 0.00014 0.00000 0.02399 0.02478 -0.97798 D30 3.03428 0.00026 0.00000 0.03799 0.03773 3.07201 D31 -1.12060 -0.00050 0.00000 0.02275 0.02254 -1.09805 D32 -3.05058 -0.00022 0.00000 0.01943 0.02014 -3.03044 D33 0.98646 -0.00010 0.00000 0.03342 0.03309 1.01955 D34 1.98718 0.00006 0.00000 0.03116 0.03134 2.01852 D35 -0.12819 0.00027 0.00000 0.04302 0.04356 -0.08462 D36 -2.15777 -0.00013 0.00000 0.03435 0.03406 -2.12371 D37 -0.28528 0.00061 0.00000 0.11582 0.11619 -0.16909 D38 1.76050 0.00097 0.00000 0.14520 0.14536 1.90586 D39 -2.46633 0.00052 0.00000 0.11909 0.11964 -2.34669 D40 -2.39857 0.00074 0.00000 0.13527 0.13549 -2.26308 D41 -0.35280 0.00110 0.00000 0.16466 0.16466 -0.18814 D42 1.70356 0.00065 0.00000 0.13854 0.13894 1.84250 D43 1.87528 0.00048 0.00000 0.11845 0.11834 1.99362 D44 -2.36213 0.00085 0.00000 0.14783 0.14751 -2.21462 D45 -0.30577 0.00040 0.00000 0.12172 0.12179 -0.18398 D46 0.79676 -0.00024 0.00000 -0.11462 -0.11468 0.68208 D47 -2.76597 -0.00073 0.00000 -0.10295 -0.10277 -2.86874 D48 -0.96147 -0.00008 0.00000 -0.09037 -0.08925 -1.05072 D49 -1.27385 -0.00060 0.00000 -0.14004 -0.14025 -1.41409 D50 1.44661 -0.00108 0.00000 -0.12838 -0.12834 1.31827 D51 -3.03207 -0.00044 0.00000 -0.11580 -0.11482 3.13629 D52 2.97610 -0.00047 0.00000 -0.12064 -0.12116 2.85495 D53 -0.58662 -0.00095 0.00000 -0.10897 -0.10925 -0.69587 D54 1.21788 -0.00031 0.00000 -0.09640 -0.09573 1.12215 D55 -0.63698 -0.00051 0.00000 0.05594 0.05645 -0.58053 D56 2.66343 -0.00031 0.00000 0.06551 0.06604 2.72947 D57 2.94708 0.00012 0.00000 0.04058 0.04063 2.98771 D58 -0.03570 0.00032 0.00000 0.05015 0.05022 0.01452 D59 1.22718 -0.00020 0.00000 -0.01141 -0.01130 1.21588 D60 -1.75560 -0.00001 0.00000 -0.00184 -0.00171 -1.75731 D61 1.11907 0.00003 0.00000 0.05398 0.05321 1.17227 D62 -0.82815 0.00045 0.00000 0.02429 0.02364 -0.80451 D63 -2.92982 -0.00011 0.00000 0.03921 0.03955 -2.89027 D64 -0.96019 0.00024 0.00000 0.03500 0.03444 -0.92575 D65 -2.90741 0.00066 0.00000 0.00530 0.00488 -2.90253 D66 1.27410 0.00009 0.00000 0.02022 0.02079 1.29489 D67 -3.08759 0.00001 0.00000 0.04525 0.04431 -3.04328 D68 1.24837 0.00044 0.00000 0.01556 0.01475 1.26312 D69 -0.85330 -0.00013 0.00000 0.03048 0.03065 -0.82264 D70 -1.83422 -0.00072 0.00000 -0.01680 -0.01632 -1.85054 D71 0.07788 -0.00071 0.00000 -0.00472 -0.00476 0.07312 D72 2.74075 -0.00091 0.00000 0.08982 0.09046 2.83121 D73 1.31322 -0.00019 0.00000 0.02528 0.02552 1.33874 D74 -3.05786 -0.00017 0.00000 0.03737 0.03708 -3.02078 D75 -0.39499 -0.00038 0.00000 0.13191 0.13230 -0.26270 D76 -0.04902 0.00036 0.00000 -0.03527 -0.03532 -0.08434 D77 3.08794 -0.00005 0.00000 -0.06856 -0.06810 3.01984 D78 -0.10001 0.00015 0.00000 -0.02813 -0.02808 -0.12809 D79 1.75758 0.00140 0.00000 0.04806 0.04816 1.80574 D80 -1.91371 0.00043 0.00000 0.03681 0.03697 -1.87674 D81 -1.93093 -0.00038 0.00000 -0.03507 -0.03517 -1.96610 D82 -0.07334 0.00087 0.00000 0.04112 0.04107 -0.03227 D83 2.53855 -0.00010 0.00000 0.02987 0.02988 2.56843 D84 1.72876 -0.00027 0.00000 -0.14043 -0.14040 1.58835 D85 -2.69684 0.00098 0.00000 -0.06424 -0.06416 -2.76100 D86 -0.08495 0.00001 0.00000 -0.07549 -0.07535 -0.16030 D87 1.77694 0.00069 0.00000 -0.05029 -0.05167 1.72527 D88 -1.94259 0.00033 0.00000 0.05887 0.05939 -1.88319 D89 2.01999 -0.00008 0.00000 -0.04757 -0.04740 1.97258 D90 -1.12951 0.00013 0.00000 -0.07540 -0.07536 -1.20487 D91 0.04586 -0.00059 0.00000 -0.06409 -0.06423 -0.01837 D92 -3.10364 -0.00038 0.00000 -0.09192 -0.09219 3.08736 D93 -2.60231 0.00048 0.00000 -0.06029 -0.06023 -2.66255 D94 0.53138 0.00069 0.00000 -0.08813 -0.08820 0.44318 D95 0.00305 0.00012 0.00000 0.06119 0.06096 0.06401 D96 -3.13226 -0.00006 0.00000 0.08323 0.08286 -3.04941 Item Value Threshold Converged? Maximum Force 0.023227 0.000450 NO RMS Force 0.002027 0.000300 NO Maximum Displacement 0.269708 0.001800 NO RMS Displacement 0.049796 0.001200 NO Predicted change in Energy=-4.723953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572032 1.171529 0.430966 2 6 0 -0.238518 1.178517 0.041579 3 6 0 0.594731 2.397301 0.222991 4 6 0 -0.215753 3.685676 0.253105 5 6 0 -1.642503 3.490732 -0.131968 6 6 0 -2.306583 2.354954 0.300476 7 1 0 -0.212296 4.097976 1.302019 8 1 0 0.268610 4.465720 -0.393230 9 1 0 1.150981 2.288417 1.196073 10 1 0 1.377878 2.455842 -0.581227 11 1 0 0.314787 0.232530 -0.071997 12 1 0 -2.079387 0.228315 0.679596 13 1 0 -3.402767 2.336472 0.384513 14 1 0 -2.206488 4.402803 -0.386777 15 6 0 0.600359 1.583626 -2.642280 16 6 0 -0.767082 1.451592 -2.066472 17 6 0 -1.371351 2.714767 -2.158924 18 6 0 -0.361326 3.640373 -2.750632 19 8 0 0.832544 2.931715 -2.980413 20 8 0 1.494375 0.814246 -2.908137 21 8 0 -0.359134 4.797086 -3.086000 22 1 0 -1.263597 0.487907 -2.000812 23 1 0 -2.433017 2.909376 -2.319177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389220 0.000000 3 C 2.498126 1.487497 0.000000 4 C 2.862178 2.516169 1.522400 0.000000 5 C 2.387585 2.710651 2.515314 1.490603 0.000000 6 C 1.398960 2.393309 2.902658 2.478837 1.384919 7 H 3.342411 3.180037 2.169767 1.127042 2.114369 8 H 3.862507 3.354392 2.182761 1.122865 2.161299 9 H 3.040992 2.120246 1.126125 2.170135 3.318555 10 H 3.372828 2.152250 1.124061 2.179050 3.224210 11 H 2.166743 1.101788 2.202639 3.508757 3.801376 12 H 1.099490 2.167660 3.473312 3.950743 3.390113 13 H 2.170447 3.386878 4.001223 3.463333 2.167395 14 H 3.392989 3.801634 3.498670 2.210599 1.102217 15 C 3.786020 2.840938 2.978570 3.669865 3.868999 16 C 2.638859 2.190395 2.826754 3.267343 2.943936 17 C 3.021488 2.913004 3.104800 2.845338 2.187280 18 C 4.205184 3.724549 3.361801 3.007603 2.919111 19 O 4.529652 3.654219 3.256371 3.481813 3.814708 20 O 4.547540 3.440412 3.622069 4.600337 4.970986 21 O 5.194694 4.784386 4.197410 3.522132 3.475616 22 H 2.544802 2.387277 3.470514 4.050166 3.557121 23 H 3.365218 3.658534 3.986489 3.483609 2.397242 6 7 8 9 10 6 C 0.000000 7 H 2.902973 0.000000 8 H 3.401203 1.800105 0.000000 9 H 3.572292 2.268094 2.836391 0.000000 10 H 3.789833 2.961735 2.303351 1.799531 0.000000 11 H 3.393376 4.136110 4.245612 2.556148 2.516465 12 H 2.172083 4.341396 4.961819 3.866012 4.301655 13 H 1.099556 3.758167 4.314811 4.625750 4.878675 14 H 2.162411 2.630923 2.475907 4.271843 4.083644 15 C 4.207740 4.747616 3.670797 3.941177 2.369227 16 C 2.964552 4.319475 3.599634 3.876008 2.795589 17 C 2.655705 3.903178 2.978755 4.218997 3.180318 18 C 3.839998 4.081126 2.575919 4.437493 3.022294 19 O 4.577227 4.559724 3.060181 4.237720 2.505980 20 O 5.207328 5.605446 4.600057 4.374431 2.850073 21 O 4.607037 4.445788 2.784758 5.187487 3.843504 22 H 3.141594 5.004650 4.555763 4.392277 3.586834 23 H 2.680662 4.411058 3.664733 5.058420 4.212965 11 12 13 14 15 11 H 0.000000 12 H 2.509378 0.000000 13 H 4.295949 2.506538 0.000000 14 H 4.883349 4.310413 2.509123 0.000000 15 C 2.917768 4.478031 5.074768 4.573122 0.000000 16 C 2.575749 3.280158 3.706370 3.688213 1.489591 17 C 3.655110 3.839395 3.277016 2.586005 2.323952 18 C 4.386982 5.134232 4.558471 3.094145 2.273057 19 O 4.001569 5.402164 5.441958 4.257554 1.409109 20 O 3.126262 5.097737 6.094319 5.738588 1.209087 21 O 5.511221 6.165440 5.230945 3.294538 3.382875 22 H 2.505362 2.813803 3.699057 4.338268 2.255307 23 H 4.445868 4.038041 2.928921 2.452715 3.326165 16 17 18 19 20 16 C 0.000000 17 C 1.403318 0.000000 18 C 2.328836 1.492319 0.000000 19 O 2.363230 2.362004 1.407239 0.000000 20 O 2.495756 3.519331 3.384587 2.219666 0.000000 21 O 3.521107 2.494014 1.204351 2.216045 4.396607 22 H 1.086060 2.235065 3.363683 3.365356 2.921668 23 H 2.228078 1.091186 2.238842 3.331909 4.490084 21 22 23 21 O 0.000000 22 H 4.534833 0.000000 23 H 2.907311 2.707842 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 -2.245622 -0.934002 -0.576299 2 6 0 -1.263129 -1.395882 0.290481 3 6 0 -0.886045 -0.606854 1.493764 4 6 0 -1.162829 0.883405 1.351564 5 6 0 -1.537661 1.281087 -0.035249 6 6 0 -2.357621 0.446115 -0.775849 7 1 0 -2.027897 1.162095 2.018057 8 1 0 -0.282421 1.479297 1.712979 9 1 0 -1.475318 -1.010200 2.364527 10 1 0 0.197111 -0.773372 1.743878 11 1 0 -1.000565 -2.465586 0.317492 12 1 0 -2.809235 -1.633646 -1.210110 13 1 0 -2.961484 0.836469 -1.607713 14 1 0 -1.488892 2.358578 -0.262219 15 6 0 1.518351 -1.086095 -0.197710 16 6 0 0.343841 -0.744165 -1.047705 17 6 0 0.270318 0.656394 -1.095987 18 6 0 1.372690 1.181927 -0.238312 19 8 0 2.071124 0.099016 0.327210 20 8 0 2.096873 -2.107866 0.090713 21 8 0 1.791259 2.277747 0.034526 22 1 0 -0.057747 -1.449396 -1.769442 23 1 0 -0.081351 1.253015 -1.939230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2351548 0.8603583 0.6653131 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 469.8779375742 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 -0.004167 0.002714 0.018365 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) = -0.481012473383E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 0.002863663 -0.004617195 -0.000374475 2 6 0.000924376 -0.001690824 0.007280471 3 6 0.000652391 0.001739521 0.000236827 4 6 0.000058124 0.000178588 -0.000770696 5 6 0.001776690 0.006770809 0.004750118 6 6 -0.003751735 0.000166699 0.000783403 7 1 0.000097214 0.000130296 -0.000248929 8 1 -0.000471107 -0.000934987 -0.001388708 9 1 -0.000282396 0.000033790 0.000012654 10 1 0.000623810 0.000215213 0.000652935 11 1 0.000329406 -0.000432470 0.000284311 12 1 -0.000448600 -0.000326077 -0.001065812 13 1 -0.000139400 0.000006235 0.000583424 14 1 0.000781937 -0.000096185 -0.001260264 15 6 -0.015565386 0.011375941 0.004446179 16 6 0.001231734 0.006797744 -0.003177128 17 6 -0.000983373 -0.003704088 -0.007017571 18 6 -0.001812005 -0.028985575 0.010603238 19 8 0.000432398 -0.001600956 -0.001387799 20 8 0.018684459 -0.017328478 -0.003211720 21 8 -0.001130504 0.035337106 -0.008296685 22 1 -0.002066980 -0.003457394 -0.003237002 23 1 -0.001804718 0.000422287 0.001803227 ------------------------------------------------------------------- Cartesian Forces: Max 0.035337106 RMS 0.007293956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036247616 RMS 0.003520034 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07279 0.00019 0.00545 0.00885 0.01081 Eigenvalues --- 0.01127 0.01467 0.01683 0.01927 0.02028 Eigenvalues --- 0.02315 0.02499 0.02831 0.03114 0.03573 Eigenvalues --- 0.03818 0.04026 0.04088 0.04221 0.04458 Eigenvalues --- 0.04627 0.04771 0.05374 0.06617 0.07701 Eigenvalues --- 0.08382 0.08786 0.09283 0.10550 0.11086 Eigenvalues --- 0.11225 0.11244 0.12292 0.12443 0.15078 Eigenvalues --- 0.15300 0.16483 0.18041 0.19762 0.27599 Eigenvalues --- 0.31972 0.32716 0.35054 0.38024 0.38415 Eigenvalues --- 0.39047 0.39205 0.39999 0.40395 0.40827 Eigenvalues --- 0.41536 0.41697 0.42607 0.44556 0.46556 Eigenvalues --- 0.49349 0.51390 0.54542 0.61262 0.64210 Eigenvalues --- 0.69691 0.86813 1.018471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D83 D94 1 0.56792 0.34920 0.22321 0.18452 -0.18149 D93 D55 D80 D46 D56 1 -0.16906 0.15943 0.15839 -0.15329 0.14610 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04999 -0.10193 0.00628 -0.07279 2 R2 -0.03497 0.07777 0.00263 0.00019 3 R3 -0.00446 0.00448 -0.00159 0.00545 4 R4 0.05204 -0.01616 -0.00199 0.00885 5 R5 -0.00127 -0.00216 0.00043 0.01081 6 R6 -0.14226 0.34920 0.00099 0.01127 7 R7 0.22252 0.22321 -0.00100 0.01467 8 R8 0.04733 0.01570 -0.00157 0.01683 9 R9 -0.00470 0.00903 0.00007 0.01927 10 R10 -0.00359 0.00301 -0.00011 0.02028 11 R11 0.04791 -0.01885 0.00047 0.02315 12 R12 -0.00486 0.00967 0.00136 0.02499 13 R13 -0.00338 0.00450 -0.00105 0.02831 14 R14 0.05154 -0.12046 0.00089 0.03114 15 R15 -0.00136 0.00109 -0.00094 0.03573 16 R16 -0.21023 0.56792 -0.00016 0.03818 17 R17 -0.00446 0.00392 -0.00103 0.04026 18 R18 0.03801 0.02771 -0.00004 0.04088 19 R19 -0.00737 -0.00115 0.00042 0.04221 20 R20 -0.06840 -0.05315 -0.00090 0.04458 21 R21 0.04653 -0.13340 0.00107 0.04627 22 R22 0.00109 -0.02099 0.00010 0.04771 23 R23 0.03862 0.00979 -0.00257 0.05374 24 R24 0.00099 -0.02483 -0.00004 0.06617 25 R25 -0.00639 0.01181 0.00049 0.07701 26 R26 -0.07504 0.06801 0.00086 0.08382 27 A1 -0.01630 0.02496 -0.00010 0.08786 28 A2 0.00308 0.01199 0.00027 0.09283 29 A3 0.01593 -0.03786 0.00002 0.10550 30 A4 -0.04295 0.02212 0.00095 0.11086 31 A5 -0.00951 0.00187 0.00070 0.11225 32 A6 0.07256 0.00448 0.00008 0.11244 33 A7 0.08912 0.02648 0.00021 0.12292 34 A8 -0.01008 0.01279 0.00099 0.12443 35 A9 0.07838 -0.06935 -0.00028 0.15078 36 A10 0.05840 -0.10223 -0.00137 0.15300 37 A11 0.02213 -0.03897 -0.00196 0.16483 38 A12 0.01903 -0.02825 -0.00295 0.18041 39 A13 -0.02694 0.01304 -0.00017 0.19762 40 A14 0.00456 -0.01503 0.00040 0.27599 41 A15 0.00441 0.01022 0.00027 0.31972 42 A16 0.00560 -0.02327 0.00061 0.32716 43 A17 0.01237 0.01954 -0.00146 0.35054 44 A18 0.00166 -0.00717 -0.00148 0.38024 45 A19 -0.02934 0.01449 0.00282 0.38415 46 A20 0.00833 -0.02493 -0.00012 0.39047 47 A21 0.01078 0.02401 -0.00013 0.39205 48 A22 0.00394 -0.02963 -0.00242 0.39999 49 A23 0.00689 0.00872 0.00146 0.40395 50 A24 0.00111 0.00408 -0.00009 0.40827 51 A25 -0.04791 0.05487 0.00074 0.41536 52 A26 -0.01078 0.00278 0.00097 0.41697 53 A27 0.08922 -0.11716 -0.00251 0.42607 54 A28 -0.01205 0.01136 0.00472 0.44556 55 A29 0.07914 -0.04829 0.00001 0.46556 56 A30 0.00199 -0.00126 0.00216 0.49349 57 A31 -0.01558 0.01474 0.00021 0.51390 58 A32 0.01621 -0.03360 0.00318 0.54542 59 A33 0.00208 0.02133 0.00695 0.61262 60 A34 -0.00506 -0.00730 0.00562 0.64210 61 A35 -0.00294 0.00556 0.00192 0.69691 62 A36 0.00694 0.00046 -0.00596 0.86813 63 A37 -0.01203 -0.02452 0.04351 1.01847 64 A38 -0.00389 -0.00844 0.000001000.00000 65 A39 0.18556 -0.04228 0.000001000.00000 66 A40 -0.00500 0.01168 0.000001000.00000 67 A41 -0.02284 -0.01142 0.000001000.00000 68 A42 -0.05116 0.03121 0.000001000.00000 69 A43 0.00543 -0.01182 0.000001000.00000 70 A44 -0.02459 -0.01978 0.000001000.00000 71 A45 0.18795 -0.13825 0.000001000.00000 72 A46 -0.01089 0.02787 0.000001000.00000 73 A47 -0.05946 0.06205 0.000001000.00000 74 A48 -0.03003 0.00567 0.000001000.00000 75 A49 -0.00215 -0.01335 0.000001000.00000 76 A50 0.00676 0.01732 0.000001000.00000 77 A51 -0.00503 -0.00429 0.000001000.00000 78 A52 0.02354 -0.01582 0.000001000.00000 79 A53 -0.16623 0.07398 0.000001000.00000 80 D1 0.17669 -0.10643 0.000001000.00000 81 D2 -0.02079 0.01116 0.000001000.00000 82 D3 0.04749 -0.03142 0.000001000.00000 83 D4 0.06334 -0.00631 0.000001000.00000 84 D5 0.19621 -0.11620 0.000001000.00000 85 D6 -0.00127 0.00139 0.000001000.00000 86 D7 0.06701 -0.04119 0.000001000.00000 87 D8 0.08286 -0.01607 0.000001000.00000 88 D9 0.00650 -0.03487 0.000001000.00000 89 D10 0.02476 -0.01622 0.000001000.00000 90 D11 -0.01166 -0.03015 0.000001000.00000 91 D12 0.00660 -0.01149 0.000001000.00000 92 D13 -0.17397 0.10535 0.000001000.00000 93 D14 -0.18070 0.07383 0.000001000.00000 94 D15 -0.17385 0.06229 0.000001000.00000 95 D16 0.01417 -0.00463 0.000001000.00000 96 D17 0.00745 -0.03615 0.000001000.00000 97 D18 0.01429 -0.04769 0.000001000.00000 98 D19 -0.04987 0.07314 0.000001000.00000 99 D20 -0.05660 0.04162 0.000001000.00000 100 D21 -0.04975 0.03009 0.000001000.00000 101 D22 -0.04015 0.08745 0.000001000.00000 102 D23 -0.04687 0.05593 0.000001000.00000 103 D24 -0.04003 0.04440 0.000001000.00000 104 D25 -0.04099 -0.00224 0.000001000.00000 105 D26 -0.02999 -0.00329 0.000001000.00000 106 D27 -0.03557 -0.02118 0.000001000.00000 107 D28 -0.02259 -0.01616 0.000001000.00000 108 D29 -0.01159 -0.01721 0.000001000.00000 109 D30 -0.01717 -0.03510 0.000001000.00000 110 D31 -0.03519 -0.00438 0.000001000.00000 111 D32 -0.02419 -0.00543 0.000001000.00000 112 D33 -0.02977 -0.02331 0.000001000.00000 113 D34 0.00034 -0.01270 0.000001000.00000 114 D35 -0.02343 -0.03741 0.000001000.00000 115 D36 -0.03808 -0.00943 0.000001000.00000 116 D37 0.01698 0.02548 0.000001000.00000 117 D38 0.00909 -0.01958 0.000001000.00000 118 D39 0.02143 -0.01556 0.000001000.00000 119 D40 0.02479 0.05237 0.000001000.00000 120 D41 0.01690 0.00731 0.000001000.00000 121 D42 0.02924 0.01134 0.000001000.00000 122 D43 0.01260 0.06334 0.000001000.00000 123 D44 0.00471 0.01828 0.000001000.00000 124 D45 0.01705 0.02231 0.000001000.00000 125 D46 0.15215 -0.15329 0.000001000.00000 126 D47 -0.02898 0.02322 0.000001000.00000 127 D48 0.01916 -0.04184 0.000001000.00000 128 D49 0.15676 -0.11112 0.000001000.00000 129 D50 -0.02437 0.06539 0.000001000.00000 130 D51 0.02377 0.00034 0.000001000.00000 131 D52 0.14965 -0.10374 0.000001000.00000 132 D53 -0.03148 0.07277 0.000001000.00000 133 D54 0.01666 0.00772 0.000001000.00000 134 D55 -0.17356 0.15943 0.000001000.00000 135 D56 -0.19338 0.14610 0.000001000.00000 136 D57 0.01548 -0.02316 0.000001000.00000 137 D58 -0.00434 -0.03650 0.000001000.00000 138 D59 -0.03296 0.00573 0.000001000.00000 139 D60 -0.05277 -0.00761 0.000001000.00000 140 D61 -0.02036 0.04266 0.000001000.00000 141 D62 0.00102 0.02509 0.000001000.00000 142 D63 -0.01231 0.05485 0.000001000.00000 143 D64 -0.00411 0.01679 0.000001000.00000 144 D65 0.01728 -0.00077 0.000001000.00000 145 D66 0.00394 0.02898 0.000001000.00000 146 D67 -0.00826 0.01523 0.000001000.00000 147 D68 0.01312 -0.00234 0.000001000.00000 148 D69 -0.00021 0.02742 0.000001000.00000 149 D70 0.00455 -0.00996 0.000001000.00000 150 D71 -0.00570 -0.02516 0.000001000.00000 151 D72 -0.20399 0.05740 0.000001000.00000 152 D73 0.03457 0.02618 0.000001000.00000 153 D74 0.02432 0.01098 0.000001000.00000 154 D75 -0.17397 0.09354 0.000001000.00000 155 D76 0.00411 0.03609 0.000001000.00000 156 D77 -0.01967 0.00795 0.000001000.00000 157 D78 0.01768 -0.00500 0.000001000.00000 158 D79 -0.01313 -0.01998 0.000001000.00000 159 D80 -0.20749 0.15839 0.000001000.00000 160 D81 0.03452 0.02113 0.000001000.00000 161 D82 0.00372 0.00615 0.000001000.00000 162 D83 -0.19064 0.18452 0.000001000.00000 163 D84 0.23885 -0.05503 0.000001000.00000 164 D85 0.20804 -0.07001 0.000001000.00000 165 D86 0.01368 0.10836 0.000001000.00000 166 D87 0.09822 -0.05494 0.000001000.00000 167 D88 -0.13061 0.03800 0.000001000.00000 168 D89 -0.00951 0.00413 0.000001000.00000 169 D90 -0.02523 -0.00830 0.000001000.00000 170 D91 -0.00039 0.01502 0.000001000.00000 171 D92 -0.01611 0.00259 0.000001000.00000 172 D93 0.18969 -0.16906 0.000001000.00000 173 D94 0.17397 -0.18149 0.000001000.00000 174 D95 -0.00189 -0.03124 0.000001000.00000 175 D96 0.01020 -0.02203 0.000001000.00000 RFO step: Lambda0=5.381200126D-04 Lambda=-4.78343437D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05588084 RMS(Int)= 0.00157086 Iteration 2 RMS(Cart)= 0.00189918 RMS(Int)= 0.00040520 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00040520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62525 -0.00064 0.00000 0.01059 0.01063 2.63588 R2 2.64365 0.00398 0.00000 -0.00116 -0.00107 2.64258 R3 2.07773 0.00025 0.00000 0.00016 0.00016 2.07790 R4 2.81096 0.00265 0.00000 0.00575 0.00546 2.81642 R5 2.08208 0.00051 0.00000 0.00066 0.00066 2.08274 R6 4.13925 0.00364 0.00000 -0.02225 -0.02319 4.11606 R7 4.51130 0.00392 0.00000 0.04007 0.04034 4.55164 R8 2.87692 0.00075 0.00000 0.00054 0.00064 2.87756 R9 2.12807 -0.00013 0.00000 -0.00060 -0.00060 2.12746 R10 2.12417 -0.00002 0.00000 0.00218 0.00218 2.12635 R11 2.81683 -0.00057 0.00000 -0.00367 -0.00327 2.81356 R12 2.12980 -0.00018 0.00000 -0.00216 -0.00216 2.12764 R13 2.12191 -0.00005 0.00000 0.00136 0.00136 2.12327 R14 2.61712 0.00393 0.00000 0.02759 0.02763 2.64475 R15 2.08289 -0.00019 0.00000 -0.00020 -0.00020 2.08269 R16 4.13336 0.00307 0.00000 -0.05195 -0.05153 4.08183 R17 2.07786 0.00018 0.00000 -0.00038 -0.00038 2.07748 R18 2.81492 0.00037 0.00000 -0.00710 -0.00711 2.80781 R19 2.66283 0.00261 0.00000 0.00294 0.00275 2.66558 R20 2.28484 0.02555 0.00000 0.04014 0.04014 2.32498 R21 2.65189 0.00152 0.00000 0.01011 0.01010 2.66199 R22 2.05236 0.00245 0.00000 0.00980 0.01000 2.06236 R23 2.82007 0.00028 0.00000 -0.00484 -0.00472 2.81535 R24 2.06204 0.00157 0.00000 0.00497 0.00497 2.06702 R25 2.65930 0.00460 0.00000 0.00381 0.00370 2.66299 R26 2.27589 0.03625 0.00000 0.03597 0.03597 2.31186 A1 2.06419 -0.00010 0.00000 -0.00472 -0.00538 2.05881 A2 2.10673 0.00015 0.00000 0.00214 0.00244 2.10916 A3 2.09960 -0.00003 0.00000 0.00113 0.00144 2.10103 A4 2.10324 0.00033 0.00000 -0.01072 -0.01112 2.09212 A5 2.10206 -0.00050 0.00000 0.00328 0.00330 2.10536 A6 1.60955 0.00049 0.00000 0.00063 0.00065 1.61020 A7 1.39608 0.00029 0.00000 0.01315 0.01345 1.40953 A8 2.02056 0.00027 0.00000 -0.00097 -0.00080 2.01976 A9 1.72177 -0.00105 0.00000 0.01843 0.01799 1.73975 A10 2.19186 -0.00090 0.00000 0.01640 0.01565 2.20751 A11 1.70017 0.00026 0.00000 0.00460 0.00481 1.70498 A12 1.44956 0.00009 0.00000 -0.00496 -0.00469 1.44488 A13 1.97969 0.00021 0.00000 0.00729 0.00543 1.98512 A14 1.87848 0.00016 0.00000 -0.00336 -0.00286 1.87562 A15 1.92377 -0.00001 0.00000 -0.00535 -0.00474 1.91903 A16 1.90466 -0.00001 0.00000 0.00009 0.00089 1.90556 A17 1.91876 -0.00024 0.00000 -0.00104 -0.00067 1.91810 A18 1.85367 -0.00013 0.00000 0.00207 0.00175 1.85542 A19 1.97554 0.00079 0.00000 0.00216 0.00088 1.97642 A20 1.90325 -0.00036 0.00000 0.00812 0.00852 1.91178 A21 1.92503 -0.00014 0.00000 -0.00940 -0.00914 1.91588 A22 1.86628 -0.00031 0.00000 0.00825 0.00857 1.87486 A23 1.93375 -0.00051 0.00000 -0.00741 -0.00707 1.92668 A24 1.85485 0.00052 0.00000 -0.00098 -0.00111 1.85374 A25 2.07780 -0.00008 0.00000 0.00053 0.00007 2.07787 A26 2.02780 0.00024 0.00000 -0.00150 -0.00123 2.02658 A27 1.73872 -0.00039 0.00000 0.01482 0.01475 1.75347 A28 2.10071 0.00021 0.00000 -0.00125 -0.00108 2.09963 A29 1.62869 -0.00009 0.00000 0.00262 0.00244 1.63113 A30 1.71405 -0.00043 0.00000 -0.01192 -0.01171 1.70234 A31 2.06134 -0.00052 0.00000 0.00076 0.00012 2.06145 A32 2.09683 0.00014 0.00000 0.00462 0.00492 2.10175 A33 2.11261 0.00035 0.00000 -0.00619 -0.00586 2.10674 A34 1.90585 -0.00212 0.00000 -0.00592 -0.00617 1.89968 A35 2.35657 -0.00092 0.00000 -0.00667 -0.00687 2.34970 A36 2.01992 0.00307 0.00000 0.01408 0.01387 2.03379 A37 1.73306 -0.00090 0.00000 -0.01734 -0.01724 1.71582 A38 1.85410 0.00014 0.00000 0.01749 0.01703 1.87114 A39 1.51228 -0.00016 0.00000 0.02977 0.03037 1.54265 A40 1.86506 0.00178 0.00000 0.00856 0.00865 1.87371 A41 2.11964 -0.00131 0.00000 0.00850 0.00816 2.12781 A42 2.22161 -0.00020 0.00000 -0.03115 -0.03139 2.19022 A43 1.88774 0.00011 0.00000 -0.00663 -0.00838 1.87936 A44 1.80421 -0.00202 0.00000 -0.05308 -0.05303 1.75119 A45 1.52299 0.00008 0.00000 0.04011 0.04114 1.56413 A46 1.86815 0.00070 0.00000 -0.00581 -0.00611 1.86204 A47 2.20082 0.00031 0.00000 -0.00767 -0.00782 2.19299 A48 2.08249 -0.00013 0.00000 0.02164 0.02211 2.10460 A49 1.90349 -0.00195 0.00000 0.00107 0.00111 1.90460 A50 2.35655 -0.00097 0.00000 -0.00358 -0.00376 2.35278 A51 2.02267 0.00293 0.00000 0.00330 0.00312 2.02579 A52 1.87843 0.00165 0.00000 0.00510 0.00493 1.88336 A53 1.15789 0.00000 0.00000 -0.02856 -0.02898 1.12890 D1 0.59586 -0.00100 0.00000 0.00677 0.00631 0.60217 D2 -2.91799 -0.00065 0.00000 -0.01972 -0.01977 -2.93776 D3 -1.17379 -0.00011 0.00000 -0.01350 -0.01328 -1.18707 D4 -1.59592 -0.00018 0.00000 -0.01823 -0.01773 -1.61365 D5 -2.71564 -0.00084 0.00000 -0.00273 -0.00326 -2.71889 D6 0.05370 -0.00049 0.00000 -0.02922 -0.02934 0.02435 D7 1.79790 0.00004 0.00000 -0.02300 -0.02285 1.77505 D8 1.37577 -0.00003 0.00000 -0.02773 -0.02730 1.34847 D9 -0.06856 0.00069 0.00000 0.05128 0.05121 -0.01734 D10 2.90621 0.00046 0.00000 0.04530 0.04518 2.95139 D11 -3.04097 0.00051 0.00000 0.06063 0.06063 -2.98033 D12 -0.06620 0.00028 0.00000 0.05465 0.05460 -0.01160 D13 -0.44324 -0.00027 0.00000 -0.08766 -0.08767 -0.53090 D14 1.66558 -0.00004 0.00000 -0.08529 -0.08512 1.58046 D15 -2.60321 -0.00011 0.00000 -0.08753 -0.08711 -2.69032 D16 3.05403 -0.00045 0.00000 -0.06335 -0.06379 2.99023 D17 -1.12034 -0.00022 0.00000 -0.06098 -0.06125 -1.18159 D18 0.89405 -0.00029 0.00000 -0.06322 -0.06324 0.83081 D19 1.26310 -0.00027 0.00000 -0.07808 -0.07865 1.18446 D20 -2.91126 -0.00004 0.00000 -0.07572 -0.07610 -2.98736 D21 -0.89687 -0.00010 0.00000 -0.07796 -0.07810 -0.97497 D22 1.30194 -0.00023 0.00000 -0.06591 -0.06641 1.23553 D23 -2.87242 0.00000 0.00000 -0.06355 -0.06386 -2.93629 D24 -0.85803 -0.00007 0.00000 -0.06579 -0.06586 -0.92389 D25 3.07178 0.00158 0.00000 -0.04217 -0.04206 3.02972 D26 1.13940 -0.00004 0.00000 -0.04993 -0.04963 1.08977 D27 -1.09380 0.00021 0.00000 -0.02945 -0.02984 -1.12365 D28 0.95440 0.00130 0.00000 -0.03389 -0.03339 0.92101 D29 -0.97798 -0.00033 0.00000 -0.04166 -0.04096 -1.01894 D30 3.07201 -0.00008 0.00000 -0.02117 -0.02117 3.05083 D31 -1.09805 0.00119 0.00000 -0.03816 -0.03799 -1.13604 D32 -3.03044 -0.00043 0.00000 -0.04592 -0.04556 -3.07599 D33 1.01955 -0.00018 0.00000 -0.02544 -0.02577 0.99378 D34 2.01852 0.00037 0.00000 -0.02681 -0.02708 1.99144 D35 -0.08462 -0.00006 0.00000 -0.02653 -0.02672 -0.11135 D36 -2.12371 -0.00026 0.00000 -0.02533 -0.02576 -2.14947 D37 -0.16909 0.00048 0.00000 0.09821 0.09821 -0.07088 D38 1.90586 0.00034 0.00000 0.11546 0.11549 2.02135 D39 -2.34669 0.00067 0.00000 0.11368 0.11387 -2.23282 D40 -2.26308 0.00014 0.00000 0.09767 0.09767 -2.16541 D41 -0.18814 0.00001 0.00000 0.11492 0.11496 -0.07318 D42 1.84250 0.00034 0.00000 0.11314 0.11333 1.95583 D43 1.99362 0.00044 0.00000 0.09571 0.09543 2.08905 D44 -2.21462 0.00031 0.00000 0.11297 0.11272 -2.10190 D45 -0.18398 0.00064 0.00000 0.11118 0.11109 -0.07289 D46 0.68208 -0.00090 0.00000 -0.04878 -0.04871 0.63337 D47 -2.86874 0.00009 0.00000 -0.05470 -0.05457 -2.92331 D48 -1.05072 -0.00054 0.00000 -0.06075 -0.06035 -1.11107 D49 -1.41409 -0.00072 0.00000 -0.06571 -0.06573 -1.47982 D50 1.31827 0.00028 0.00000 -0.07163 -0.07159 1.24668 D51 3.13629 -0.00036 0.00000 -0.07768 -0.07737 3.05892 D52 2.85495 -0.00090 0.00000 -0.06538 -0.06555 2.78940 D53 -0.69587 0.00010 0.00000 -0.07129 -0.07141 -0.76728 D54 1.12215 -0.00054 0.00000 -0.07734 -0.07719 1.04496 D55 -0.58053 0.00019 0.00000 -0.03326 -0.03322 -0.61375 D56 2.72947 0.00045 0.00000 -0.02831 -0.02825 2.70122 D57 2.98771 -0.00085 0.00000 -0.02706 -0.02709 2.96062 D58 0.01452 -0.00060 0.00000 -0.02211 -0.02212 -0.00760 D59 1.21588 -0.00033 0.00000 -0.01446 -0.01467 1.20122 D60 -1.75731 -0.00007 0.00000 -0.00951 -0.00969 -1.76700 D61 1.17227 -0.00075 0.00000 -0.05379 -0.05385 1.11842 D62 -0.80451 -0.00065 0.00000 -0.02022 -0.02094 -0.82544 D63 -2.89027 -0.00037 0.00000 -0.04817 -0.04814 -2.93841 D64 -0.92575 -0.00058 0.00000 -0.05739 -0.05705 -0.98280 D65 -2.90253 -0.00048 0.00000 -0.02382 -0.02413 -2.92666 D66 1.29489 -0.00020 0.00000 -0.05177 -0.05134 1.24355 D67 -3.04328 -0.00071 0.00000 -0.05479 -0.05464 -3.09792 D68 1.26312 -0.00061 0.00000 -0.02122 -0.02172 1.24140 D69 -0.82264 -0.00033 0.00000 -0.04918 -0.04892 -0.87157 D70 -1.85054 -0.00035 0.00000 -0.04247 -0.04201 -1.89255 D71 0.07312 -0.00004 0.00000 -0.02771 -0.02780 0.04532 D72 2.83121 0.00063 0.00000 -0.06864 -0.06885 2.76235 D73 1.33874 -0.00118 0.00000 -0.08509 -0.08457 1.25418 D74 -3.02078 -0.00087 0.00000 -0.07033 -0.07035 -3.09113 D75 -0.26270 -0.00019 0.00000 -0.11126 -0.11140 -0.37410 D76 -0.08434 0.00060 0.00000 0.03373 0.03379 -0.05056 D77 3.01984 0.00115 0.00000 0.06665 0.06711 3.08695 D78 -0.12809 0.00111 0.00000 0.06783 0.06809 -0.06000 D79 1.80574 -0.00083 0.00000 0.00132 0.00151 1.80725 D80 -1.87674 0.00078 0.00000 0.02368 0.02413 -1.85261 D81 -1.96610 0.00138 0.00000 0.07695 0.07715 -1.88895 D82 -0.03227 -0.00056 0.00000 0.01044 0.01057 -0.02170 D83 2.56843 0.00104 0.00000 0.03280 0.03319 2.60162 D84 1.58835 0.00092 0.00000 0.10872 0.10815 1.69651 D85 -2.76100 -0.00102 0.00000 0.04220 0.04158 -2.71942 D86 -0.16030 0.00059 0.00000 0.06457 0.06420 -0.09610 D87 1.72527 -0.00120 0.00000 -0.00188 -0.00109 1.72418 D88 -1.88319 -0.00001 0.00000 -0.03974 -0.03816 -1.92135 D89 1.97258 0.00042 0.00000 -0.02352 -0.02403 1.94855 D90 -1.20487 0.00069 0.00000 0.00637 0.00603 -1.19884 D91 -0.01837 0.00092 0.00000 0.00967 0.00964 -0.00873 D92 3.08736 0.00118 0.00000 0.03955 0.03970 3.12706 D93 -2.66255 -0.00070 0.00000 -0.00092 -0.00121 -2.66376 D94 0.44318 -0.00044 0.00000 0.02896 0.02885 0.47203 D95 0.06401 -0.00088 0.00000 -0.02677 -0.02689 0.03712 D96 -3.04941 -0.00102 0.00000 -0.05010 -0.05048 -3.09989 Item Value Threshold Converged? Maximum Force 0.036248 0.000450 NO RMS Force 0.003520 0.000300 NO Maximum Displacement 0.235120 0.001800 NO RMS Displacement 0.056019 0.001200 NO Predicted change in Energy=-2.955260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582667 1.162611 0.417280 2 6 0 -0.243503 1.156534 0.027153 3 6 0 0.600287 2.364509 0.250911 4 6 0 -0.176607 3.673127 0.198975 5 6 0 -1.609949 3.491544 -0.160609 6 6 0 -2.291227 2.363471 0.310592 7 1 0 -0.142727 4.171406 1.208042 8 1 0 0.320040 4.381809 -0.517651 9 1 0 1.079618 2.258891 1.264086 10 1 0 1.441742 2.388783 -0.495732 11 1 0 0.302764 0.206557 -0.090491 12 1 0 -2.110378 0.223118 0.636230 13 1 0 -3.383565 2.378121 0.433752 14 1 0 -2.164610 4.407650 -0.420898 15 6 0 0.610509 1.633056 -2.605508 16 6 0 -0.762827 1.455299 -2.066951 17 6 0 -1.415454 2.700116 -2.160972 18 6 0 -0.428471 3.658471 -2.732799 19 8 0 0.789324 2.986668 -2.959705 20 8 0 1.566780 0.883496 -2.798928 21 8 0 -0.453378 4.843439 -3.035947 22 1 0 -1.255060 0.481375 -2.051882 23 1 0 -2.488209 2.847422 -2.315680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394846 0.000000 3 C 2.497503 1.490386 0.000000 4 C 2.885715 2.523338 1.522741 0.000000 5 C 2.399714 2.711955 2.514896 1.488874 0.000000 6 C 1.398394 2.393786 2.892130 2.489835 1.399542 7 H 3.428057 3.239461 2.175557 1.125898 2.118527 8 H 3.854559 3.319155 2.176861 1.123584 2.155205 9 H 3.001112 2.120341 1.125806 2.170858 3.283742 10 H 3.388825 2.152183 1.125216 2.179727 3.262087 11 H 2.174102 1.102137 2.204957 3.511509 3.801912 12 H 1.099575 2.174273 3.475878 3.979099 3.401175 13 H 2.172779 3.393757 3.988069 3.466517 2.176853 14 H 3.401688 3.802783 3.502914 2.208150 1.102112 15 C 3.764118 2.808436 2.948603 3.556201 3.789716 16 C 2.632339 2.178125 2.838525 3.224413 2.915142 17 C 3.006537 2.923013 3.161174 2.837401 2.160009 18 C 4.181446 3.729777 3.411042 2.942609 2.835475 19 O 4.511934 3.652046 3.275801 3.373649 3.721069 20 O 4.510090 3.367255 3.525482 4.450714 4.884081 21 O 5.171901 4.797905 4.249557 3.451225 3.381249 22 H 2.582280 2.408625 3.505904 4.051753 3.572671 23 H 3.335816 3.658781 4.044676 3.514084 2.414657 6 7 8 9 10 6 C 0.000000 7 H 2.947897 0.000000 8 H 3.402703 1.799011 0.000000 9 H 3.504667 2.270459 2.873730 0.000000 10 H 3.819144 2.931064 2.287105 1.801379 0.000000 11 H 3.397343 4.195793 4.197082 2.578848 2.494715 12 H 2.172523 4.448325 4.953088 3.835968 4.311496 13 H 1.099356 3.783969 4.317015 4.541330 4.914025 14 H 2.174806 2.607157 2.486667 4.240443 4.133667 15 C 4.178184 4.642602 3.463981 3.947847 2.390236 16 C 2.968753 4.299691 3.483876 3.890524 2.863607 17 C 2.643660 3.890345 2.922419 4.260409 3.321674 18 C 3.795934 3.984342 2.447523 4.495359 3.180295 19 O 4.535748 4.431980 2.851364 4.295852 2.618068 20 O 5.171427 5.457891 4.358529 4.317073 2.754311 21 O 4.552719 4.308083 2.674527 5.245975 4.008679 22 H 3.193308 5.047843 4.477521 4.427859 3.651376 23 H 2.677745 4.435182 3.670629 5.088270 4.355121 11 12 13 14 15 11 H 0.000000 12 H 2.520249 0.000000 13 H 4.310400 2.511183 0.000000 14 H 4.883267 4.316338 2.516996 0.000000 15 C 2.907734 4.460943 5.073938 4.491345 0.000000 16 C 2.569287 3.262108 3.738099 3.659354 1.485830 17 C 3.668379 3.800365 3.272573 2.550445 2.332542 18 C 4.408198 5.097138 4.516517 2.986693 2.279910 19 O 4.024693 5.382957 5.412844 4.146138 1.410566 20 O 3.064574 5.075224 6.098363 5.656674 1.230327 21 O 5.545100 6.130081 5.167456 3.155425 3.409353 22 H 2.519801 2.832704 3.782401 4.347761 2.261242 23 H 4.440177 3.967808 2.929383 2.475728 3.340769 16 17 18 19 20 16 C 0.000000 17 C 1.408663 0.000000 18 C 2.325751 1.489821 0.000000 19 O 2.356114 2.362441 1.409195 0.000000 20 O 2.507950 3.549762 3.418462 2.248025 0.000000 21 O 3.537542 2.506991 1.223383 2.235557 4.451781 22 H 1.091351 2.227204 3.352736 3.358592 2.946618 23 H 2.230878 1.093818 2.252623 3.343109 4.531387 21 22 23 21 O 0.000000 22 H 4.542981 0.000000 23 H 2.939967 2.681124 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 -2.275303 -0.821442 -0.609948 2 6 0 -1.302735 -1.378893 0.220086 3 6 0 -0.909123 -0.679498 1.475940 4 6 0 -1.030077 0.836385 1.397133 5 6 0 -1.426769 1.324736 0.047728 6 6 0 -2.333079 0.572310 -0.708034 7 1 0 -1.811188 1.190204 2.126738 8 1 0 -0.063676 1.311932 1.717076 9 1 0 -1.575957 -1.061483 2.298654 10 1 0 0.140897 -0.965565 1.761832 11 1 0 -1.088725 -2.459550 0.187145 12 1 0 -2.860954 -1.451848 -1.294541 13 1 0 -2.955865 1.050881 -1.477250 14 1 0 -1.322526 2.408047 -0.126112 15 6 0 1.457546 -1.118021 -0.227242 16 6 0 0.311673 -0.722178 -1.086297 17 6 0 0.276272 0.685703 -1.117144 18 6 0 1.388550 1.160757 -0.247244 19 8 0 2.058977 0.046143 0.294966 20 8 0 1.962815 -2.191273 0.099158 21 8 0 1.822954 2.258242 0.074451 22 1 0 -0.085811 -1.383044 -1.858508 23 1 0 -0.075899 1.296378 -1.953499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167063 0.8815115 0.6750616 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 470.4426468864 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 -0.016844 -0.004623 0.017946 Ang= -2.87 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) = -0.498086689067E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000542612 0.002565825 -0.001215612 2 6 -0.000327121 0.001078984 0.001671317 3 6 0.000370350 -0.000141395 -0.000014735 4 6 0.000953727 -0.000762634 -0.001359616 5 6 -0.003080609 -0.003880362 0.002604844 6 6 0.002702247 0.001576719 -0.001728779 7 1 0.000021379 -0.000464306 0.000193074 8 1 -0.000143427 0.000234485 -0.000480202 9 1 -0.000121501 0.000001877 0.000063251 10 1 -0.000030249 0.000175833 0.000809001 11 1 -0.000162501 -0.000164097 -0.000027264 12 1 0.000160087 0.000136950 0.000114434 13 1 0.000197300 0.000055142 0.000278490 14 1 0.000182124 -0.000064979 -0.000170749 15 6 0.013594944 -0.011078033 -0.002760226 16 6 0.000245297 -0.001738895 0.002053260 17 6 0.000017846 0.001868474 -0.000228901 18 6 -0.001199948 0.005911013 -0.001392484 19 8 0.001034623 -0.002582845 -0.001111652 20 8 -0.015760936 0.014092612 0.003289838 21 8 0.000364987 -0.006100170 0.001757099 22 1 0.000837015 -0.001184615 -0.002687389 23 1 0.000686979 0.000464418 0.000343002 ------------------------------------------------------------------- Cartesian Forces: Max 0.015760936 RMS 0.003697411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021353099 RMS 0.001765304 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 14 15 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 --- -0.07161 -0.00011 0.00508 0.00854 0.00877 Eigenvalues --- 0.01141 0.01396 0.01677 0.01933 0.02025 Eigenvalues --- 0.02301 0.02480 0.02877 0.02981 0.03563 Eigenvalues --- 0.03788 0.04038 0.04091 0.04190 0.04455 Eigenvalues --- 0.04630 0.04775 0.05321 0.06608 0.07698 Eigenvalues --- 0.08393 0.08788 0.09283 0.10549 0.11072 Eigenvalues --- 0.11215 0.11241 0.12310 0.12567 0.15086 Eigenvalues --- 0.15417 0.16404 0.18075 0.19797 0.27464 Eigenvalues --- 0.31898 0.32703 0.35057 0.38064 0.38414 Eigenvalues --- 0.39047 0.39205 0.39992 0.40394 0.40824 Eigenvalues --- 0.41537 0.41665 0.42596 0.44590 0.46613 Eigenvalues --- 0.49411 0.51410 0.54508 0.61382 0.64175 Eigenvalues --- 0.69719 0.87709 1.026461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D94 D83 1 0.56335 0.36484 0.26372 -0.18845 0.18282 D93 D55 D46 D80 D56 1 -0.17484 0.15164 -0.14540 0.14200 0.14099 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05290 -0.10311 0.00112 -0.07161 2 R2 -0.03639 0.07888 0.00174 -0.00011 3 R3 -0.00578 0.00446 -0.00117 0.00508 4 R4 0.05043 -0.01429 0.00068 0.00854 5 R5 -0.00250 -0.00305 -0.00011 0.00877 6 R6 -0.16810 0.36484 -0.00015 0.01141 7 R7 0.19105 0.26372 -0.00034 0.01396 8 R8 0.04623 0.01541 -0.00054 0.01677 9 R9 -0.00684 0.00945 -0.00007 0.01933 10 R10 -0.00589 0.00247 0.00040 0.02025 11 R11 0.05036 -0.02200 0.00027 0.02301 12 R12 -0.00687 0.00977 0.00016 0.02480 13 R13 -0.00554 0.00381 0.00086 0.02877 14 R14 0.05297 -0.11453 -0.00030 0.02981 15 R15 -0.00251 0.00094 -0.00031 0.03563 16 R16 -0.22529 0.56335 0.00075 0.03788 17 R17 -0.00572 0.00377 0.00014 0.04038 18 R18 0.03769 0.02773 0.00013 0.04091 19 R19 -0.00792 -0.00150 0.00024 0.04190 20 R20 -0.06964 -0.04785 0.00023 0.04455 21 R21 0.04810 -0.13301 -0.00079 0.04630 22 R22 0.00039 -0.02421 -0.00079 0.04775 23 R23 0.03769 0.01143 0.00019 0.05321 24 R24 -0.00022 -0.02471 0.00034 0.06608 25 R25 -0.00703 0.01161 0.00020 0.07698 26 R26 -0.07511 0.06873 -0.00037 0.08393 27 A1 -0.01680 0.02328 -0.00011 0.08788 28 A2 0.00315 0.01324 -0.00007 0.09283 29 A3 0.01737 -0.03828 0.00039 0.10549 30 A4 -0.04668 0.02105 -0.00033 0.11072 31 A5 -0.01133 0.00546 0.00018 0.11215 32 A6 0.07531 -0.00099 0.00036 0.11241 33 A7 0.09053 0.02079 -0.00058 0.12310 34 A8 -0.01075 0.01473 -0.00124 0.12567 35 A9 0.07652 -0.06309 0.00019 0.15086 36 A10 0.05717 -0.10004 0.00076 0.15417 37 A11 0.02614 -0.04446 0.00066 0.16404 38 A12 0.02326 -0.02812 0.00089 0.18075 39 A13 -0.02939 0.01806 0.00179 0.19797 40 A14 0.00458 -0.01723 0.00064 0.27464 41 A15 0.00600 0.00998 0.00087 0.31898 42 A16 0.00723 -0.02645 -0.00115 0.32703 43 A17 0.01168 0.01963 0.00228 0.35057 44 A18 0.00172 -0.00702 0.00157 0.38064 45 A19 -0.02845 0.01006 -0.00047 0.38414 46 A20 0.00694 -0.02310 0.00067 0.39047 47 A21 0.01159 0.02480 -0.00006 0.39205 48 A22 0.00435 -0.02852 0.00093 0.39992 49 A23 0.00548 0.01306 -0.00075 0.40394 50 A24 0.00184 0.00146 0.00003 0.40824 51 A25 -0.05014 0.05159 -0.00021 0.41537 52 A26 -0.01134 0.00701 0.00041 0.41665 53 A27 0.08671 -0.10936 -0.00151 0.42596 54 A28 -0.01219 0.00982 -0.00313 0.44590 55 A29 0.07962 -0.04597 0.00071 0.46613 56 A30 0.00881 -0.00802 0.00047 0.49411 57 A31 -0.01615 0.01707 -0.00037 0.51410 58 A32 0.01683 -0.03438 -0.00256 0.54508 59 A33 0.00287 0.01949 -0.00362 0.61382 60 A34 -0.00461 -0.00779 -0.00352 0.64175 61 A35 -0.00435 0.00309 -0.00141 0.69719 62 A36 0.00883 0.00455 0.01023 0.87709 63 A37 -0.00375 -0.03849 -0.01908 1.02646 64 A38 -0.00297 -0.00774 0.000001000.00000 65 A39 0.18278 -0.02746 0.000001000.00000 66 A40 -0.00677 0.01370 0.000001000.00000 67 A41 -0.02669 -0.00641 0.000001000.00000 68 A42 -0.05417 0.02516 0.000001000.00000 69 A43 0.00528 -0.01175 0.000001000.00000 70 A44 -0.01375 -0.02731 0.000001000.00000 71 A45 0.18231 -0.13060 0.000001000.00000 72 A46 -0.00963 0.02444 0.000001000.00000 73 A47 -0.06073 0.06325 0.000001000.00000 74 A48 -0.02975 0.00478 0.000001000.00000 75 A49 -0.00307 -0.01140 0.000001000.00000 76 A50 0.00428 0.01800 0.000001000.00000 77 A51 -0.00128 -0.00666 0.000001000.00000 78 A52 0.02425 -0.01741 0.000001000.00000 79 A53 -0.16417 0.06325 0.000001000.00000 80 D1 0.17615 -0.10150 0.000001000.00000 81 D2 -0.02496 0.02096 0.000001000.00000 82 D3 0.04985 -0.03093 0.000001000.00000 83 D4 0.06563 -0.00110 0.000001000.00000 84 D5 0.20130 -0.11655 0.000001000.00000 85 D6 0.00019 0.00591 0.000001000.00000 86 D7 0.07500 -0.04597 0.000001000.00000 87 D8 0.09077 -0.01614 0.000001000.00000 88 D9 0.00182 -0.03197 0.000001000.00000 89 D10 0.02501 -0.01581 0.000001000.00000 90 D11 -0.02170 -0.02248 0.000001000.00000 91 D12 0.00149 -0.00632 0.000001000.00000 92 D13 -0.16886 0.10071 0.000001000.00000 93 D14 -0.17505 0.06664 0.000001000.00000 94 D15 -0.16737 0.05403 0.000001000.00000 95 D16 0.02237 -0.01382 0.000001000.00000 96 D17 0.01617 -0.04789 0.000001000.00000 97 D18 0.02385 -0.06050 0.000001000.00000 98 D19 -0.04554 0.06675 0.000001000.00000 99 D20 -0.05173 0.03268 0.000001000.00000 100 D21 -0.04405 0.02007 0.000001000.00000 101 D22 -0.03686 0.07573 0.000001000.00000 102 D23 -0.04306 0.04166 0.000001000.00000 103 D24 -0.03538 0.02906 0.000001000.00000 104 D25 -0.03578 -0.00413 0.000001000.00000 105 D26 -0.02617 -0.00187 0.000001000.00000 106 D27 -0.03475 -0.01710 0.000001000.00000 107 D28 -0.01596 -0.01617 0.000001000.00000 108 D29 -0.00635 -0.01391 0.000001000.00000 109 D30 -0.01492 -0.02914 0.000001000.00000 110 D31 -0.03024 -0.00446 0.000001000.00000 111 D32 -0.02063 -0.00220 0.000001000.00000 112 D33 -0.02921 -0.01743 0.000001000.00000 113 D34 0.00231 -0.01086 0.000001000.00000 114 D35 -0.02160 -0.02874 0.000001000.00000 115 D36 -0.03901 -0.00273 0.000001000.00000 116 D37 0.00825 0.02473 0.000001000.00000 117 D38 -0.00003 -0.02105 0.000001000.00000 118 D39 0.01282 -0.01838 0.000001000.00000 119 D40 0.01655 0.05360 0.000001000.00000 120 D41 0.00827 0.00781 0.000001000.00000 121 D42 0.02112 0.01048 0.000001000.00000 122 D43 0.00370 0.06615 0.000001000.00000 123 D44 -0.00458 0.02036 0.000001000.00000 124 D45 0.00828 0.02303 0.000001000.00000 125 D46 0.15567 -0.14540 0.000001000.00000 126 D47 -0.03000 0.02660 0.000001000.00000 127 D48 0.02438 -0.04068 0.000001000.00000 128 D49 0.16174 -0.10301 0.000001000.00000 129 D50 -0.02392 0.06899 0.000001000.00000 130 D51 0.03045 0.00171 0.000001000.00000 131 D52 0.15424 -0.09560 0.000001000.00000 132 D53 -0.03142 0.07640 0.000001000.00000 133 D54 0.02296 0.00912 0.000001000.00000 134 D55 -0.17218 0.15164 0.000001000.00000 135 D56 -0.19687 0.14099 0.000001000.00000 136 D57 0.02173 -0.02761 0.000001000.00000 137 D58 -0.00296 -0.03826 0.000001000.00000 138 D59 -0.03476 0.00796 0.000001000.00000 139 D60 -0.05945 -0.00269 0.000001000.00000 140 D61 -0.01614 0.04059 0.000001000.00000 141 D62 -0.00157 0.02883 0.000001000.00000 142 D63 -0.00786 0.05402 0.000001000.00000 143 D64 0.00029 0.01831 0.000001000.00000 144 D65 0.01486 0.00655 0.000001000.00000 145 D66 0.00857 0.03174 0.000001000.00000 146 D67 -0.00383 0.01829 0.000001000.00000 147 D68 0.01074 0.00653 0.000001000.00000 148 D69 0.00445 0.03172 0.000001000.00000 149 D70 0.00225 -0.00200 0.000001000.00000 150 D71 -0.00430 -0.02164 0.000001000.00000 151 D72 -0.20840 0.05624 0.000001000.00000 152 D73 0.03409 0.03551 0.000001000.00000 153 D74 0.02753 0.01586 0.000001000.00000 154 D75 -0.17657 0.09374 0.000001000.00000 155 D76 0.00228 0.02991 0.000001000.00000 156 D77 -0.02308 0.00008 0.000001000.00000 157 D78 0.01299 -0.00951 0.000001000.00000 158 D79 -0.00443 -0.03473 0.000001000.00000 159 D80 -0.20298 0.14200 0.000001000.00000 160 D81 0.02114 0.03131 0.000001000.00000 161 D82 0.00371 0.00609 0.000001000.00000 162 D83 -0.19484 0.18282 0.000001000.00000 163 D84 0.22537 -0.04019 0.000001000.00000 164 D85 0.20795 -0.06541 0.000001000.00000 165 D86 0.00939 0.11132 0.000001000.00000 166 D87 0.10815 -0.06304 0.000001000.00000 167 D88 -0.12068 0.02444 0.000001000.00000 168 D89 -0.00459 -0.00430 0.000001000.00000 169 D90 -0.02072 -0.01790 0.000001000.00000 170 D91 -0.00181 0.01160 0.000001000.00000 171 D92 -0.01794 -0.00200 0.000001000.00000 172 D93 0.19611 -0.17484 0.000001000.00000 173 D94 0.17999 -0.18845 0.000001000.00000 174 D95 -0.00010 -0.02549 0.000001000.00000 175 D96 0.01262 -0.01484 0.000001000.00000 RFO step: Lambda0=1.751543518D-05 Lambda=-2.34036686D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09515423 RMS(Int)= 0.00447541 Iteration 2 RMS(Cart)= 0.00533096 RMS(Int)= 0.00120560 Iteration 3 RMS(Cart)= 0.00001470 RMS(Int)= 0.00120546 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00120546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63588 -0.00063 0.00000 0.00417 0.00425 2.64013 R2 2.64258 -0.00144 0.00000 -0.01218 -0.01260 2.62998 R3 2.07790 -0.00017 0.00000 -0.00108 -0.00108 2.07682 R4 2.81642 -0.00055 0.00000 -0.00062 -0.00104 2.81538 R5 2.08274 0.00006 0.00000 0.00099 0.00099 2.08373 R6 4.11606 0.00018 0.00000 -0.02758 -0.02969 4.08637 R7 4.55164 0.00090 0.00000 0.12818 0.12759 4.67924 R8 2.87756 -0.00121 0.00000 -0.00398 -0.00375 2.87381 R9 2.12746 0.00001 0.00000 0.00049 0.00049 2.12795 R10 2.12635 -0.00056 0.00000 -0.00292 -0.00292 2.12343 R11 2.81356 0.00018 0.00000 0.00484 0.00534 2.81891 R12 2.12764 -0.00003 0.00000 -0.00107 -0.00107 2.12656 R13 2.12327 0.00039 0.00000 0.00221 0.00221 2.12548 R14 2.64475 -0.00387 0.00000 -0.01417 -0.01464 2.63011 R15 2.08269 -0.00011 0.00000 0.00206 0.00206 2.08475 R16 4.08183 -0.00045 0.00000 -0.06197 -0.06060 4.02122 R17 2.07748 -0.00016 0.00000 -0.00003 -0.00003 2.07745 R18 2.80781 -0.00129 0.00000 0.00273 0.00280 2.81062 R19 2.66558 -0.00194 0.00000 -0.00391 -0.00440 2.66118 R20 2.32498 -0.02135 0.00000 -0.04773 -0.04773 2.27725 R21 2.66199 0.00088 0.00000 0.02330 0.02407 2.68606 R22 2.06236 -0.00008 0.00000 0.01196 0.01506 2.07741 R23 2.81535 -0.00057 0.00000 -0.00545 -0.00520 2.81016 R24 2.06702 -0.00066 0.00000 -0.00126 -0.00126 2.06576 R25 2.66299 0.00057 0.00000 -0.00071 -0.00111 2.66188 R26 2.31186 -0.00635 0.00000 -0.00334 -0.00334 2.30852 A1 2.05881 0.00035 0.00000 0.00048 -0.00062 2.05819 A2 2.10916 -0.00020 0.00000 -0.00256 -0.00205 2.10711 A3 2.10103 -0.00010 0.00000 0.00574 0.00603 2.10706 A4 2.09212 -0.00022 0.00000 -0.00785 -0.00838 2.08375 A5 2.10536 0.00046 0.00000 0.00058 0.00088 2.10624 A6 1.61020 -0.00052 0.00000 0.00017 0.00015 1.61035 A7 1.40953 -0.00013 0.00000 0.06270 0.06324 1.47277 A8 2.01976 -0.00023 0.00000 0.00559 0.00603 2.02578 A9 1.73975 0.00061 0.00000 0.02457 0.02528 1.76504 A10 2.20751 0.00047 0.00000 0.00749 0.00283 2.21033 A11 1.70498 -0.00007 0.00000 -0.02049 -0.02168 1.68330 A12 1.44488 -0.00014 0.00000 -0.06762 -0.06518 1.37969 A13 1.98512 -0.00067 0.00000 -0.01032 -0.01504 1.97008 A14 1.87562 0.00031 0.00000 -0.00863 -0.00769 1.86793 A15 1.91903 0.00030 0.00000 0.00780 0.00960 1.92864 A16 1.90556 0.00003 0.00000 -0.00420 -0.00244 1.90312 A17 1.91810 0.00029 0.00000 0.01078 0.01175 1.92985 A18 1.85542 -0.00022 0.00000 0.00500 0.00426 1.85969 A19 1.97642 0.00044 0.00000 0.00555 0.00205 1.97847 A20 1.91178 -0.00053 0.00000 -0.00715 -0.00609 1.90568 A21 1.91588 0.00021 0.00000 0.00610 0.00714 1.92302 A22 1.87486 -0.00025 0.00000 -0.00263 -0.00134 1.87352 A23 1.92668 -0.00015 0.00000 -0.00630 -0.00546 1.92122 A24 1.85374 0.00025 0.00000 0.00407 0.00353 1.85727 A25 2.07787 0.00007 0.00000 0.01859 0.01797 2.09584 A26 2.02658 -0.00015 0.00000 -0.01880 -0.01820 2.00838 A27 1.75347 -0.00007 0.00000 0.00714 0.00713 1.76060 A28 2.09963 0.00012 0.00000 0.00230 0.00244 2.10207 A29 1.63113 0.00024 0.00000 -0.00554 -0.00668 1.62445 A30 1.70234 -0.00026 0.00000 -0.00570 -0.00491 1.69742 A31 2.06145 0.00032 0.00000 -0.00520 -0.00692 2.05453 A32 2.10175 -0.00013 0.00000 0.00543 0.00620 2.10795 A33 2.10674 -0.00014 0.00000 0.00163 0.00239 2.10914 A34 1.89968 0.00102 0.00000 0.00706 0.00701 1.90669 A35 2.34970 0.00100 0.00000 0.01170 0.01152 2.36122 A36 2.03379 -0.00202 0.00000 -0.01862 -0.01887 2.01492 A37 1.71582 0.00036 0.00000 -0.00261 -0.00063 1.71519 A38 1.87114 -0.00041 0.00000 0.01040 0.00677 1.87790 A39 1.54265 0.00041 0.00000 0.07920 0.08007 1.62272 A40 1.87371 -0.00046 0.00000 -0.01116 -0.01195 1.86176 A41 2.12781 -0.00001 0.00000 -0.04815 -0.05004 2.07777 A42 2.19022 0.00031 0.00000 0.01488 0.01257 2.20279 A43 1.87936 -0.00032 0.00000 -0.01180 -0.01463 1.86473 A44 1.75119 0.00077 0.00000 -0.06122 -0.05981 1.69138 A45 1.56413 -0.00033 0.00000 0.04743 0.04813 1.61225 A46 1.86204 -0.00018 0.00000 0.00396 0.00326 1.86530 A47 2.19299 0.00031 0.00000 0.01070 0.01120 2.20420 A48 2.10460 -0.00015 0.00000 -0.00629 -0.00632 2.09827 A49 1.90460 -0.00017 0.00000 -0.00044 -0.00018 1.90443 A50 2.35278 0.00028 0.00000 -0.00456 -0.00480 2.34798 A51 2.02579 -0.00011 0.00000 0.00511 0.00485 2.03064 A52 1.88336 -0.00019 0.00000 0.00341 0.00290 1.88626 A53 1.12890 -0.00030 0.00000 -0.06898 -0.06938 1.05952 D1 0.60217 -0.00005 0.00000 0.00464 0.00437 0.60654 D2 -2.93776 -0.00008 0.00000 0.00102 0.00149 -2.93627 D3 -1.18707 -0.00041 0.00000 -0.02278 -0.02367 -1.21074 D4 -1.61365 -0.00047 0.00000 -0.03977 -0.03589 -1.64954 D5 -2.71889 0.00026 0.00000 0.02819 0.02742 -2.69148 D6 0.02435 0.00022 0.00000 0.02458 0.02454 0.04889 D7 1.77505 -0.00011 0.00000 0.00077 -0.00063 1.77442 D8 1.34847 -0.00017 0.00000 -0.01621 -0.01285 1.33562 D9 -0.01734 0.00005 0.00000 0.06239 0.06305 0.04571 D10 2.95139 0.00041 0.00000 0.07460 0.07440 3.02579 D11 -2.98033 -0.00023 0.00000 0.03984 0.04087 -2.93946 D12 -0.01160 0.00012 0.00000 0.05204 0.05223 0.04063 D13 -0.53090 0.00026 0.00000 -0.11722 -0.11735 -0.64825 D14 1.58046 0.00008 0.00000 -0.13509 -0.13488 1.44558 D15 -2.69032 0.00014 0.00000 -0.12986 -0.12912 -2.81944 D16 2.99023 0.00014 0.00000 -0.11286 -0.11366 2.87658 D17 -1.18159 -0.00004 0.00000 -0.13073 -0.13119 -1.31277 D18 0.83081 0.00002 0.00000 -0.12550 -0.12542 0.70539 D19 1.18446 -0.00004 0.00000 -0.10415 -0.10420 1.08025 D20 -2.98736 -0.00022 0.00000 -0.12202 -0.12173 -3.10910 D21 -0.97497 -0.00016 0.00000 -0.11679 -0.11597 -1.09093 D22 1.23553 0.00022 0.00000 -0.02806 -0.03028 1.20525 D23 -2.93629 0.00005 0.00000 -0.04593 -0.04781 -2.98410 D24 -0.92389 0.00011 0.00000 -0.04070 -0.04204 -0.96593 D25 3.02972 -0.00079 0.00000 -0.10452 -0.10474 2.92498 D26 1.08977 -0.00032 0.00000 -0.09430 -0.09341 0.99636 D27 -1.12365 -0.00072 0.00000 -0.14116 -0.14149 -1.26513 D28 0.92101 -0.00054 0.00000 -0.10014 -0.10008 0.82093 D29 -1.01894 -0.00006 0.00000 -0.08992 -0.08875 -1.10769 D30 3.05083 -0.00047 0.00000 -0.13679 -0.13682 2.91401 D31 -1.13604 -0.00043 0.00000 -0.10653 -0.10646 -1.24250 D32 -3.07599 0.00005 0.00000 -0.09630 -0.09513 3.11207 D33 0.99378 -0.00035 0.00000 -0.14317 -0.14320 0.85058 D34 1.99144 -0.00087 0.00000 -0.12851 -0.12805 1.86339 D35 -0.11135 -0.00060 0.00000 -0.16820 -0.16819 -0.27954 D36 -2.14947 -0.00031 0.00000 -0.12532 -0.12764 -2.27711 D37 -0.07088 0.00040 0.00000 0.15701 0.15661 0.08573 D38 2.02135 0.00000 0.00000 0.15231 0.15200 2.17335 D39 -2.23282 0.00012 0.00000 0.15660 0.15682 -2.07600 D40 -2.16541 0.00043 0.00000 0.17775 0.17764 -1.98776 D41 -0.07318 0.00003 0.00000 0.17305 0.17303 0.09985 D42 1.95583 0.00015 0.00000 0.17734 0.17786 2.13369 D43 2.08905 0.00052 0.00000 0.16804 0.16720 2.25625 D44 -2.10190 0.00012 0.00000 0.16334 0.16259 -1.93932 D45 -0.07289 0.00024 0.00000 0.16762 0.16741 0.09452 D46 0.63337 -0.00037 0.00000 -0.09859 -0.09889 0.53448 D47 -2.92331 -0.00024 0.00000 -0.09310 -0.09308 -3.01639 D48 -1.11107 -0.00063 0.00000 -0.10161 -0.10054 -1.21161 D49 -1.47982 0.00019 0.00000 -0.09127 -0.09160 -1.57142 D50 1.24668 0.00033 0.00000 -0.08578 -0.08579 1.16089 D51 3.05892 -0.00006 0.00000 -0.09429 -0.09325 2.96567 D52 2.78940 0.00011 0.00000 -0.09133 -0.09220 2.69720 D53 -0.76728 0.00025 0.00000 -0.08584 -0.08639 -0.85368 D54 1.04496 -0.00014 0.00000 -0.09435 -0.09385 0.95110 D55 -0.61375 0.00035 0.00000 -0.01585 -0.01624 -0.62999 D56 2.70122 -0.00001 0.00000 -0.02848 -0.02799 2.67323 D57 2.96062 0.00027 0.00000 -0.01673 -0.01768 2.94294 D58 -0.00760 -0.00009 0.00000 -0.02936 -0.02944 -0.03703 D59 1.20122 0.00041 0.00000 -0.00709 -0.00828 1.19293 D60 -1.76700 0.00006 0.00000 -0.01972 -0.02003 -1.78703 D61 1.11842 0.00025 0.00000 -0.08686 -0.08777 1.03066 D62 -0.82544 0.00023 0.00000 -0.06209 -0.06392 -0.88936 D63 -2.93841 0.00037 0.00000 -0.05931 -0.05984 -2.99825 D64 -0.98280 0.00013 0.00000 -0.10594 -0.10592 -1.08872 D65 -2.92666 0.00011 0.00000 -0.08117 -0.08207 -3.00873 D66 1.24355 0.00025 0.00000 -0.07840 -0.07799 1.16556 D67 -3.09792 0.00000 0.00000 -0.10637 -0.10644 3.07882 D68 1.24140 -0.00002 0.00000 -0.08160 -0.08259 1.15880 D69 -0.87157 0.00012 0.00000 -0.07882 -0.07852 -0.95009 D70 -1.89255 0.00008 0.00000 -0.06573 -0.06304 -1.95560 D71 0.04532 -0.00035 0.00000 -0.05857 -0.05925 -0.01393 D72 2.76235 -0.00063 0.00000 -0.14973 -0.14678 2.61557 D73 1.25418 0.00023 0.00000 -0.10063 -0.09915 1.15503 D74 -3.09113 -0.00020 0.00000 -0.09347 -0.09535 3.09670 D75 -0.37410 -0.00049 0.00000 -0.18463 -0.18288 -0.55698 D76 -0.05056 0.00043 0.00000 0.04759 0.04896 -0.00160 D77 3.08695 0.00032 0.00000 0.07544 0.07717 -3.11907 D78 -0.06000 -0.00047 0.00000 0.11339 0.11315 0.05315 D79 1.80725 0.00020 0.00000 0.04122 0.04174 1.84899 D80 -1.85261 0.00008 0.00000 0.05490 0.05533 -1.79728 D81 -1.88895 -0.00052 0.00000 0.11661 0.11599 -1.77296 D82 -0.02170 0.00015 0.00000 0.04444 0.04458 0.02288 D83 2.60162 0.00003 0.00000 0.05812 0.05817 2.65979 D84 1.69651 -0.00011 0.00000 0.23180 0.23180 1.92831 D85 -2.71942 0.00055 0.00000 0.15963 0.16039 -2.55904 D86 -0.09610 0.00044 0.00000 0.17331 0.17398 0.07788 D87 1.72418 0.00068 0.00000 0.04322 0.04153 1.76571 D88 -1.92135 0.00013 0.00000 -0.07575 -0.07544 -1.99679 D89 1.94855 0.00004 0.00000 -0.05228 -0.05379 1.89476 D90 -1.19884 0.00000 0.00000 -0.02736 -0.02882 -1.22767 D91 -0.00873 0.00015 0.00000 -0.01630 -0.01605 -0.02478 D92 3.12706 0.00010 0.00000 0.00862 0.00892 3.13598 D93 -2.66376 0.00009 0.00000 -0.03502 -0.03469 -2.69844 D94 0.47203 0.00004 0.00000 -0.01010 -0.00972 0.46231 D95 0.03712 -0.00038 0.00000 -0.02026 -0.02108 0.01604 D96 -3.09989 -0.00035 0.00000 -0.03991 -0.04091 -3.14079 Item Value Threshold Converged? Maximum Force 0.021353 0.000450 NO RMS Force 0.001765 0.000300 NO Maximum Displacement 0.413266 0.001800 NO RMS Displacement 0.095751 0.001200 NO Predicted change in Energy=-2.320215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612078 1.175919 0.398475 2 6 0 -0.266287 1.128360 0.026376 3 6 0 0.610697 2.300471 0.303248 4 6 0 -0.103105 3.630200 0.116137 5 6 0 -1.555654 3.483744 -0.190173 6 6 0 -2.268995 2.399893 0.313322 7 1 0 -0.019007 4.231643 1.063534 8 1 0 0.402391 4.232120 -0.688374 9 1 0 0.949842 2.212979 1.373456 10 1 0 1.537390 2.257135 -0.330789 11 1 0 0.245894 0.161439 -0.109978 12 1 0 -2.170319 0.252270 0.605956 13 1 0 -3.351821 2.470607 0.489485 14 1 0 -2.074790 4.420981 -0.453113 15 6 0 0.631164 1.733660 -2.550816 16 6 0 -0.742764 1.446858 -2.058707 17 6 0 -1.471572 2.663630 -2.151926 18 6 0 -0.548652 3.676390 -2.729783 19 8 0 0.710935 3.083442 -2.944331 20 8 0 1.652032 1.102188 -2.656930 21 8 0 -0.648989 4.857738 -3.024221 22 1 0 -1.152196 0.433754 -2.179068 23 1 0 -2.551683 2.762051 -2.288510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397094 0.000000 3 C 2.492873 1.489834 0.000000 4 C 2.894858 2.508762 1.520757 0.000000 5 C 2.382382 2.693918 2.517276 1.491702 0.000000 6 C 1.391727 2.389555 2.881426 2.498723 1.391796 7 H 3.509647 3.281343 2.168868 1.125330 2.119532 8 H 3.818336 3.254431 2.181277 1.124754 2.154579 9 H 2.930788 2.114236 1.126064 2.167502 3.215166 10 H 3.408813 2.157534 1.123673 2.185469 3.330356 11 H 2.177098 1.102660 2.208913 3.493599 3.780175 12 H 1.099004 2.174577 3.467104 3.990452 3.384385 13 H 2.170531 3.396559 3.970539 3.469611 2.171313 14 H 3.386698 3.787076 3.504351 2.199299 1.103200 15 C 3.747202 2.795304 2.909875 3.353901 3.663005 16 C 2.620469 2.162416 2.852953 3.147395 2.881166 17 C 2.955938 2.924853 3.239692 2.819763 2.127940 18 C 4.143576 3.764120 3.526545 2.880956 2.738756 19 O 4.495485 3.688144 3.342134 3.213731 3.589297 20 O 4.471616 3.298600 3.359005 4.142614 4.695312 21 O 5.118415 4.833308 4.381606 3.415653 3.277457 22 H 2.721401 2.476145 3.571319 4.072570 3.663458 23 H 3.258612 3.640148 4.114718 3.539991 2.432268 6 7 8 9 10 6 C 0.000000 7 H 2.996760 0.000000 8 H 3.390686 1.801876 0.000000 9 H 3.394074 2.260470 2.937308 0.000000 10 H 3.863137 2.874925 2.305787 1.803224 0.000000 11 H 3.393307 4.244275 4.114545 2.627725 2.471571 12 H 2.169713 4.546749 4.912569 3.764152 4.317880 13 H 1.099339 3.812929 4.310961 4.399100 4.962138 14 H 2.170238 2.561700 2.495484 4.166536 4.212486 15 C 4.130142 4.441415 3.124632 3.966260 2.454341 16 C 2.977277 4.245850 3.308607 3.902768 2.973441 17 C 2.604397 3.861060 2.848487 4.300540 3.540569 18 C 3.721493 3.870153 2.319627 4.606911 3.481527 19 O 4.467608 4.232512 2.550294 4.411130 2.862937 20 O 5.087326 5.140789 3.902985 4.239214 2.599611 21 O 4.450237 4.183134 2.636850 5.374995 4.335662 22 H 3.365256 5.120795 4.366519 4.494956 3.738279 23 H 2.642082 4.450881 3.667163 5.096288 4.561593 11 12 13 14 15 11 H 0.000000 12 H 2.521686 0.000000 13 H 4.316847 2.516054 0.000000 14 H 4.862819 4.302197 2.514609 0.000000 15 C 2.928823 4.473034 5.064651 4.352497 0.000000 16 C 2.535211 3.250443 3.787945 3.632855 1.487315 17 C 3.657896 3.729453 3.248022 2.517562 2.333550 18 C 4.455285 5.047926 4.435692 2.840201 2.279955 19 O 4.097307 5.377890 5.354685 3.969312 1.408236 20 O 3.057646 5.096975 6.067211 5.455309 1.205069 21 O 5.599005 6.058297 5.034861 2.972248 3.409218 22 H 2.511961 2.970836 4.013514 4.441630 2.237929 23 H 4.397229 3.849983 2.905584 2.519555 3.355131 16 17 18 19 20 16 C 0.000000 17 C 1.421403 0.000000 18 C 2.336416 1.487071 0.000000 19 O 2.361351 2.359551 1.408608 0.000000 20 O 2.492332 3.528460 3.387453 2.212156 0.000000 21 O 3.546141 2.500330 1.221615 2.236940 4.419701 22 H 1.099318 2.252795 3.343986 3.328323 2.922132 23 H 2.248273 1.093152 2.245633 3.343362 4.534545 21 22 23 21 O 0.000000 22 H 4.532012 0.000000 23 H 2.924623 2.718733 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 -2.329510 -0.532073 -0.683548 2 6 0 -1.434541 -1.299621 0.065967 3 6 0 -1.007850 -0.820050 1.410419 4 6 0 -0.830461 0.689114 1.470927 5 6 0 -1.230802 1.382590 0.212360 6 6 0 -2.241694 0.853349 -0.584569 7 1 0 -1.468674 1.103588 2.299940 8 1 0 0.233586 0.944631 1.730903 9 1 0 -1.810200 -1.125147 2.139234 10 1 0 -0.066519 -1.341541 1.733814 11 1 0 -1.330264 -2.381802 -0.118069 12 1 0 -2.977265 -1.001233 -1.437279 13 1 0 -2.846995 1.503098 -1.232630 14 1 0 -0.999067 2.460648 0.178581 15 6 0 1.337715 -1.183504 -0.272910 16 6 0 0.244787 -0.683783 -1.149205 17 6 0 0.306648 0.735703 -1.108972 18 6 0 1.455593 1.093088 -0.235141 19 8 0 2.043306 -0.087447 0.259942 20 8 0 1.718408 -2.268763 0.086917 21 8 0 1.955975 2.144288 0.134915 22 1 0 -0.075941 -1.295879 -2.004174 23 1 0 -0.019482 1.420133 -1.896485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221678 0.9048190 0.6924449 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6232420915 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998466 -0.037481 -0.004057 0.040560 Ang= -6.35 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) = -0.490396837898E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-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 -0.003705305 -0.000310875 0.003301476 2 6 0.001415228 -0.001905111 -0.011031495 3 6 -0.001003235 -0.000805902 0.000986956 4 6 -0.000075172 0.000541392 0.000852188 5 6 0.004123307 0.008931402 -0.009066332 6 6 -0.005001249 -0.009182108 0.005079040 7 1 0.000255059 0.000219300 0.000200510 8 1 0.000748298 0.000356471 0.001709391 9 1 0.000770904 -0.000053769 0.000051146 10 1 -0.000535133 0.000395891 -0.000281097 11 1 -0.000130607 0.000054716 0.001383013 12 1 -0.000077420 -0.000161033 0.000474443 13 1 -0.000315972 -0.000250654 -0.000542750 14 1 -0.000634757 0.000456948 0.000633396 15 6 -0.026597056 0.015836451 0.003495853 16 6 -0.000628275 -0.001244342 0.003508493 17 6 0.002207213 -0.000508902 0.005959643 18 6 0.000093272 0.000581095 -0.002326004 19 8 -0.001967203 0.006126284 -0.001923459 20 8 0.030061878 -0.021279545 -0.003850797 21 8 0.000399639 -0.001227331 -0.000610194 22 1 0.000088738 0.004889730 0.002839137 23 1 0.000507848 -0.001460108 -0.000842557 ------------------------------------------------------------------- Cartesian Forces: Max 0.030061878 RMS 0.006553014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036956649 RMS 0.003073392 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 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 --- -0.07233 0.00067 0.00530 0.00859 0.00911 Eigenvalues --- 0.01142 0.01433 0.01747 0.01931 0.02030 Eigenvalues --- 0.02302 0.02489 0.02857 0.02983 0.03562 Eigenvalues --- 0.03780 0.04033 0.04085 0.04184 0.04460 Eigenvalues --- 0.04617 0.04751 0.05329 0.06591 0.07678 Eigenvalues --- 0.08374 0.08781 0.09283 0.10515 0.11092 Eigenvalues --- 0.11218 0.11254 0.12281 0.12647 0.15049 Eigenvalues --- 0.15498 0.16297 0.18039 0.19735 0.27282 Eigenvalues --- 0.31580 0.32623 0.35004 0.38033 0.38401 Eigenvalues --- 0.39047 0.39205 0.39972 0.40389 0.40816 Eigenvalues --- 0.41533 0.41640 0.42559 0.44590 0.46623 Eigenvalues --- 0.49351 0.51361 0.54506 0.61385 0.64112 Eigenvalues --- 0.69715 0.88079 1.030221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D94 D83 1 0.56567 0.36614 0.25263 -0.18539 0.17528 D93 D55 D56 A45 D46 1 -0.16936 0.15343 0.14352 -0.13641 -0.13343 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05718 -0.10587 -0.00742 -0.07233 2 R2 -0.03880 0.07903 -0.00012 0.00067 3 R3 -0.00756 0.00448 0.00029 0.00530 4 R4 0.04957 -0.01166 -0.00007 0.00859 5 R5 -0.00438 -0.00307 -0.00151 0.00911 6 R6 -0.20273 0.36614 0.00039 0.01142 7 R7 0.13093 0.25263 0.00184 0.01433 8 R8 0.04556 0.01333 0.00314 0.01747 9 R9 -0.01018 0.00927 0.00028 0.01931 10 R10 -0.00860 0.00265 -0.00097 0.02030 11 R11 0.05223 -0.02644 -0.00052 0.02302 12 R12 -0.00997 0.00972 -0.00149 0.02489 13 R13 -0.00890 0.00369 -0.00009 0.02857 14 R14 0.06067 -0.11275 -0.00169 0.02983 15 R15 -0.00454 0.00076 0.00028 0.03562 16 R16 -0.24727 0.56567 0.00102 0.03780 17 R17 -0.00765 0.00376 0.00012 0.04033 18 R18 0.03697 0.02586 0.00036 0.04085 19 R19 -0.00826 -0.00181 -0.00131 0.04184 20 R20 -0.05967 -0.04808 0.00183 0.04460 21 R21 0.05172 -0.13149 -0.00086 0.04617 22 R22 0.00021 -0.02685 0.00072 0.04751 23 R23 0.03662 0.01272 0.00373 0.05329 24 R24 -0.00114 -0.02443 -0.00147 0.06591 25 R25 -0.00857 0.01266 0.00006 0.07678 26 R26 -0.07064 0.06839 0.00197 0.08374 27 A1 -0.01752 0.02067 -0.00023 0.08781 28 A2 0.00326 0.01467 -0.00090 0.09283 29 A3 0.01802 -0.03721 -0.00007 0.10515 30 A4 -0.05155 0.02570 -0.00024 0.11092 31 A5 -0.01154 0.00670 0.00013 0.11218 32 A6 0.08016 -0.00111 -0.00150 0.11254 33 A7 0.08352 0.01090 0.00029 0.12281 34 A8 -0.01013 0.00940 0.00183 0.12647 35 A9 0.07334 -0.06440 -0.00099 0.15049 36 A10 0.05619 -0.09755 -0.00073 0.15498 37 A11 0.03449 -0.04311 -0.00193 0.16297 38 A12 0.04136 -0.02117 -0.00121 0.18039 39 A13 -0.02869 0.02168 -0.00175 0.19735 40 A14 0.00581 -0.01787 -0.00058 0.27282 41 A15 0.00498 0.00865 -0.00417 0.31580 42 A16 0.00832 -0.02630 0.00340 0.32623 43 A17 0.00970 0.01693 -0.00381 0.35004 44 A18 0.00154 -0.00669 -0.00358 0.38033 45 A19 -0.02670 0.00510 -0.00121 0.38401 46 A20 0.00691 -0.02116 -0.00051 0.39047 47 A21 0.00995 0.02564 -0.00094 0.39205 48 A22 0.00462 -0.02656 -0.00098 0.39972 49 A23 0.00445 0.01401 0.00135 0.40389 50 A24 0.00243 0.00078 -0.00094 0.40816 51 A25 -0.05356 0.04990 0.00036 0.41533 52 A26 -0.00894 0.00853 -0.00147 0.41640 53 A27 0.08322 -0.11150 0.00229 0.42559 54 A28 -0.01380 0.00805 0.00601 0.44590 55 A29 0.08115 -0.04069 -0.00204 0.46623 56 A30 0.01881 -0.00869 -0.00330 0.49351 57 A31 -0.01469 0.01942 0.00116 0.51361 58 A32 0.01680 -0.03582 0.00629 0.54506 59 A33 0.00192 0.01831 0.00660 0.61385 60 A34 -0.00443 -0.01000 0.00063 0.64112 61 A35 -0.01011 0.00426 0.00398 0.69715 62 A36 0.01528 0.00664 -0.02561 0.88079 63 A37 0.01124 -0.04201 0.02556 1.03022 64 A38 -0.00389 -0.00844 0.000001000.00000 65 A39 0.17251 -0.03445 0.000001000.00000 66 A40 -0.00844 0.01713 0.000001000.00000 67 A41 -0.02942 0.00200 0.000001000.00000 68 A42 -0.07002 0.02682 0.000001000.00000 69 A43 0.00964 -0.00957 0.000001000.00000 70 A44 0.00481 -0.01900 0.000001000.00000 71 A45 0.17200 -0.13641 0.000001000.00000 72 A46 -0.00879 0.02067 0.000001000.00000 73 A47 -0.06647 0.06502 0.000001000.00000 74 A48 -0.02696 0.00203 0.000001000.00000 75 A49 -0.00401 -0.01002 0.000001000.00000 76 A50 0.00063 0.01753 0.000001000.00000 77 A51 0.00363 -0.00728 0.000001000.00000 78 A52 0.02570 -0.01755 0.000001000.00000 79 A53 -0.15428 0.06667 0.000001000.00000 80 D1 0.17788 -0.09998 0.000001000.00000 81 D2 -0.03276 0.02106 0.000001000.00000 82 D3 0.05470 -0.02918 0.000001000.00000 83 D4 0.07386 0.00098 0.000001000.00000 84 D5 0.20641 -0.11679 0.000001000.00000 85 D6 -0.00423 0.00426 0.000001000.00000 86 D7 0.08323 -0.04598 0.000001000.00000 87 D8 0.10239 -0.01583 0.000001000.00000 88 D9 -0.00698 -0.03789 0.000001000.00000 89 D10 0.02102 -0.02272 0.000001000.00000 90 D11 -0.03412 -0.02595 0.000001000.00000 91 D12 -0.00613 -0.01078 0.000001000.00000 92 D13 -0.15646 0.11153 0.000001000.00000 93 D14 -0.15942 0.08004 0.000001000.00000 94 D15 -0.15174 0.06654 0.000001000.00000 95 D16 0.04449 -0.00326 0.000001000.00000 96 D17 0.04152 -0.03475 0.000001000.00000 97 D18 0.04920 -0.04824 0.000001000.00000 98 D19 -0.03235 0.07889 0.000001000.00000 99 D20 -0.03532 0.04740 0.000001000.00000 100 D21 -0.02764 0.03391 0.000001000.00000 101 D22 -0.03591 0.07351 0.000001000.00000 102 D23 -0.03887 0.04202 0.000001000.00000 103 D24 -0.03120 0.02853 0.000001000.00000 104 D25 -0.01912 0.00464 0.000001000.00000 105 D26 -0.01332 0.00490 0.000001000.00000 106 D27 -0.01343 -0.00616 0.000001000.00000 107 D28 0.00201 -0.01116 0.000001000.00000 108 D29 0.00781 -0.01091 0.000001000.00000 109 D30 0.00770 -0.02197 0.000001000.00000 110 D31 -0.01434 0.00631 0.000001000.00000 111 D32 -0.00854 0.00656 0.000001000.00000 112 D33 -0.00865 -0.00450 0.000001000.00000 113 D34 0.02373 -0.00304 0.000001000.00000 114 D35 0.00169 -0.01004 0.000001000.00000 115 D36 -0.02284 0.00588 0.000001000.00000 116 D37 -0.01327 0.00792 0.000001000.00000 117 D38 -0.01986 -0.03712 0.000001000.00000 118 D39 -0.00719 -0.03386 0.000001000.00000 119 D40 -0.00818 0.03439 0.000001000.00000 120 D41 -0.01477 -0.01065 0.000001000.00000 121 D42 -0.00210 -0.00739 0.000001000.00000 122 D43 -0.02060 0.04841 0.000001000.00000 123 D44 -0.02719 0.00337 0.000001000.00000 124 D45 -0.01452 0.00662 0.000001000.00000 125 D46 0.17150 -0.13343 0.000001000.00000 126 D47 -0.02383 0.03573 0.000001000.00000 127 D48 0.03881 -0.03033 0.000001000.00000 128 D49 0.17620 -0.09182 0.000001000.00000 129 D50 -0.01913 0.07734 0.000001000.00000 130 D51 0.04351 0.01127 0.000001000.00000 131 D52 0.16845 -0.08533 0.000001000.00000 132 D53 -0.02688 0.08383 0.000001000.00000 133 D54 0.03576 0.01776 0.000001000.00000 134 D55 -0.17434 0.15343 0.000001000.00000 135 D56 -0.20380 0.14352 0.000001000.00000 136 D57 0.03109 -0.02570 0.000001000.00000 137 D58 0.00163 -0.03562 0.000001000.00000 138 D59 -0.03797 0.00788 0.000001000.00000 139 D60 -0.06743 -0.00204 0.000001000.00000 140 D61 -0.00428 0.04844 0.000001000.00000 141 D62 0.00108 0.03554 0.000001000.00000 142 D63 -0.00068 0.05840 0.000001000.00000 143 D64 0.01517 0.02745 0.000001000.00000 144 D65 0.02053 0.01454 0.000001000.00000 145 D66 0.01877 0.03740 0.000001000.00000 146 D67 0.01187 0.02786 0.000001000.00000 147 D68 0.01722 0.01495 0.000001000.00000 148 D69 0.01546 0.03781 0.000001000.00000 149 D70 0.00475 0.00530 0.000001000.00000 150 D71 0.00250 -0.01502 0.000001000.00000 151 D72 -0.19628 0.06946 0.000001000.00000 152 D73 0.03733 0.04515 0.000001000.00000 153 D74 0.03508 0.02483 0.000001000.00000 154 D75 -0.16370 0.10931 0.000001000.00000 155 D76 -0.00228 0.02365 0.000001000.00000 156 D77 -0.02724 -0.00742 0.000001000.00000 157 D78 0.00008 -0.02588 0.000001000.00000 158 D79 0.00575 -0.04279 0.000001000.00000 159 D80 -0.20494 0.13187 0.000001000.00000 160 D81 -0.00756 0.01753 0.000001000.00000 161 D82 -0.00188 0.00062 0.000001000.00000 162 D83 -0.21258 0.17528 0.000001000.00000 163 D84 0.19211 -0.06501 0.000001000.00000 164 D85 0.19778 -0.08192 0.000001000.00000 165 D86 -0.01291 0.09275 0.000001000.00000 166 D87 0.10763 -0.06807 0.000001000.00000 167 D88 -0.11046 0.02904 0.000001000.00000 168 D89 0.01053 0.00169 0.000001000.00000 169 D90 -0.00686 -0.01434 0.000001000.00000 170 D91 0.00053 0.01397 0.000001000.00000 171 D92 -0.01685 -0.00206 0.000001000.00000 172 D93 0.21002 -0.16936 0.000001000.00000 173 D94 0.19263 -0.18539 0.000001000.00000 174 D95 0.00129 -0.02399 0.000001000.00000 175 D96 0.01510 -0.01092 0.000001000.00000 RFO step: Lambda0=7.524563516D-04 Lambda=-3.52702059D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02964071 RMS(Int)= 0.00043205 Iteration 2 RMS(Cart)= 0.00054724 RMS(Int)= 0.00021146 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00021146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64013 0.00410 0.00000 -0.00112 -0.00123 2.63890 R2 2.62998 -0.00184 0.00000 0.01118 0.01093 2.64091 R3 2.07682 0.00026 0.00000 0.00088 0.00088 2.07770 R4 2.81538 0.00074 0.00000 0.00276 0.00266 2.81803 R5 2.08373 -0.00028 0.00000 -0.00082 -0.00082 2.08290 R6 4.08637 -0.00189 0.00000 -0.00473 -0.00469 4.08168 R7 4.67924 -0.00382 0.00000 -0.08870 -0.08892 4.59032 R8 2.87381 0.00173 0.00000 0.00501 0.00507 2.87889 R9 2.12795 0.00028 0.00000 0.00069 0.00069 2.12864 R10 2.12343 -0.00030 0.00000 0.00080 0.00080 2.12424 R11 2.81891 0.00155 0.00000 -0.00433 -0.00417 2.81473 R12 2.12656 0.00031 0.00000 0.00159 0.00159 2.12816 R13 2.12548 -0.00070 0.00000 0.00023 0.00023 2.12571 R14 2.63011 0.01054 0.00000 0.01290 0.01278 2.64289 R15 2.08475 0.00054 0.00000 -0.00115 -0.00115 2.08359 R16 4.02122 -0.00080 0.00000 0.09666 0.09681 4.11803 R17 2.07745 0.00021 0.00000 0.00020 0.00020 2.07765 R18 2.81062 0.00270 0.00000 0.00420 0.00431 2.81493 R19 2.66118 0.00496 0.00000 0.00506 0.00486 2.66604 R20 2.27725 0.03696 0.00000 0.03540 0.03540 2.31265 R21 2.68606 -0.00085 0.00000 -0.03363 -0.03319 2.65287 R22 2.07741 -0.00235 0.00000 -0.01258 -0.01224 2.06517 R23 2.81016 0.00152 0.00000 -0.00169 -0.00164 2.80852 R24 2.06576 -0.00053 0.00000 -0.00283 -0.00283 2.06293 R25 2.66188 -0.00129 0.00000 0.00614 0.00590 2.66778 R26 2.30852 -0.00107 0.00000 0.00042 0.00042 2.30894 A1 2.05819 0.00005 0.00000 0.00380 0.00376 2.06195 A2 2.10711 -0.00001 0.00000 0.00064 0.00068 2.10779 A3 2.10706 -0.00011 0.00000 -0.00513 -0.00512 2.10194 A4 2.08375 0.00011 0.00000 -0.00299 -0.00303 2.08072 A5 2.10624 -0.00096 0.00000 -0.00436 -0.00456 2.10169 A6 1.61035 0.00085 0.00000 0.01315 0.01331 1.62366 A7 1.47277 0.00035 0.00000 -0.00319 -0.00309 1.46968 A8 2.02578 0.00046 0.00000 0.00319 0.00334 2.02912 A9 1.76504 -0.00019 0.00000 -0.01727 -0.01715 1.74789 A10 2.21033 -0.00023 0.00000 -0.00589 -0.00621 2.20412 A11 1.68330 0.00027 0.00000 0.01416 0.01393 1.69724 A12 1.37969 0.00043 0.00000 0.01848 0.01862 1.39832 A13 1.97008 0.00109 0.00000 0.00948 0.00929 1.97937 A14 1.86793 -0.00054 0.00000 0.00216 0.00219 1.87012 A15 1.92864 0.00013 0.00000 -0.00302 -0.00296 1.92568 A16 1.90312 0.00022 0.00000 0.00222 0.00216 1.90528 A17 1.92985 -0.00106 0.00000 -0.00897 -0.00884 1.92101 A18 1.85969 0.00013 0.00000 -0.00204 -0.00206 1.85762 A19 1.97847 -0.00074 0.00000 0.00400 0.00408 1.98255 A20 1.90568 0.00057 0.00000 -0.00085 -0.00093 1.90475 A21 1.92302 -0.00051 0.00000 -0.00187 -0.00185 1.92118 A22 1.87352 0.00049 0.00000 0.00189 0.00184 1.87536 A23 1.92122 0.00081 0.00000 -0.00078 -0.00080 1.92042 A24 1.85727 -0.00058 0.00000 -0.00272 -0.00270 1.85457 A25 2.09584 -0.00081 0.00000 0.00296 0.00245 2.09829 A26 2.00838 0.00073 0.00000 0.01125 0.01128 2.01966 A27 1.76060 0.00020 0.00000 -0.03532 -0.03509 1.72551 A28 2.10207 -0.00016 0.00000 -0.00078 -0.00092 2.10115 A29 1.62445 -0.00049 0.00000 -0.01192 -0.01201 1.61244 A30 1.69742 0.00087 0.00000 0.01452 0.01451 1.71194 A31 2.05453 -0.00069 0.00000 0.00641 0.00634 2.06087 A32 2.10795 0.00012 0.00000 -0.00503 -0.00498 2.10297 A33 2.10914 0.00049 0.00000 -0.00211 -0.00210 2.10703 A34 1.90669 -0.00117 0.00000 -0.00587 -0.00569 1.90100 A35 2.36122 -0.00156 0.00000 -0.00881 -0.00909 2.35213 A36 2.01492 0.00276 0.00000 0.01542 0.01514 2.03006 A37 1.71519 0.00119 0.00000 0.03471 0.03447 1.74966 A38 1.87790 0.00043 0.00000 0.01139 0.01095 1.88885 A39 1.62272 -0.00054 0.00000 -0.04322 -0.04326 1.57946 A40 1.86176 0.00028 0.00000 0.00541 0.00521 1.86697 A41 2.07777 -0.00055 0.00000 0.00793 0.00830 2.08607 A42 2.20279 -0.00026 0.00000 -0.01026 -0.01044 2.19235 A43 1.86473 0.00089 0.00000 0.00115 0.00106 1.86579 A44 1.69138 0.00121 0.00000 0.04773 0.04728 1.73865 A45 1.61225 -0.00030 0.00000 -0.05183 -0.05187 1.56038 A46 1.86530 0.00038 0.00000 0.00864 0.00851 1.87380 A47 2.20420 -0.00081 0.00000 0.00104 0.00045 2.20465 A48 2.09827 -0.00041 0.00000 -0.00360 -0.00305 2.09522 A49 1.90443 0.00100 0.00000 -0.00552 -0.00533 1.89909 A50 2.34798 0.00015 0.00000 0.00841 0.00827 2.35625 A51 2.03064 -0.00113 0.00000 -0.00266 -0.00280 2.02784 A52 1.88626 -0.00051 0.00000 -0.00266 -0.00269 1.88357 A53 1.05952 0.00068 0.00000 0.03573 0.03598 1.09551 D1 0.60654 0.00097 0.00000 -0.00302 -0.00304 0.60351 D2 -2.93627 -0.00002 0.00000 -0.01414 -0.01411 -2.95039 D3 -1.21074 0.00067 0.00000 0.00983 0.00960 -1.20114 D4 -1.64954 0.00098 0.00000 0.00709 0.00733 -1.64221 D5 -2.69148 0.00046 0.00000 -0.00842 -0.00840 -2.69988 D6 0.04889 -0.00054 0.00000 -0.01953 -0.01947 0.02942 D7 1.77442 0.00016 0.00000 0.00443 0.00424 1.77866 D8 1.33562 0.00047 0.00000 0.00169 0.00197 1.33760 D9 0.04571 -0.00036 0.00000 -0.02670 -0.02655 0.01916 D10 3.02579 -0.00087 0.00000 -0.03194 -0.03180 2.99399 D11 -2.93946 0.00014 0.00000 -0.02184 -0.02175 -2.96121 D12 0.04063 -0.00037 0.00000 -0.02708 -0.02700 0.01363 D13 -0.64825 -0.00114 0.00000 0.01447 0.01446 -0.63380 D14 1.44558 -0.00057 0.00000 0.02432 0.02425 1.46983 D15 -2.81944 -0.00065 0.00000 0.02154 0.02149 -2.79795 D16 2.87658 0.00013 0.00000 0.02671 0.02678 2.90336 D17 -1.31277 0.00069 0.00000 0.03655 0.03657 -1.27620 D18 0.70539 0.00061 0.00000 0.03378 0.03381 0.73920 D19 1.08025 -0.00022 0.00000 0.01878 0.01905 1.09931 D20 -3.10910 0.00034 0.00000 0.02862 0.02884 -3.08026 D21 -1.09093 0.00026 0.00000 0.02585 0.02608 -1.06485 D22 1.20525 -0.00070 0.00000 0.00220 0.00217 1.20742 D23 -2.98410 -0.00014 0.00000 0.01205 0.01195 -2.97214 D24 -0.96593 -0.00022 0.00000 0.00928 0.00919 -0.95674 D25 2.92498 0.00157 0.00000 0.02593 0.02632 2.95130 D26 0.99636 0.00068 0.00000 0.00331 0.00322 0.99958 D27 -1.26513 0.00107 0.00000 0.03047 0.03035 -1.23478 D28 0.82093 0.00128 0.00000 0.02851 0.02900 0.84993 D29 -1.10769 0.00039 0.00000 0.00588 0.00589 -1.10180 D30 2.91401 0.00078 0.00000 0.03304 0.03303 2.94703 D31 -1.24250 0.00077 0.00000 0.02519 0.02570 -1.21679 D32 3.11207 -0.00012 0.00000 0.00257 0.00260 3.11467 D33 0.85058 0.00027 0.00000 0.02973 0.02974 0.88031 D34 1.86339 0.00135 0.00000 0.03260 0.03257 1.89597 D35 -0.27954 0.00101 0.00000 0.04124 0.04119 -0.23835 D36 -2.27711 0.00014 0.00000 0.02451 0.02430 -2.25281 D37 0.08573 -0.00053 0.00000 -0.00075 -0.00071 0.08502 D38 2.17335 0.00001 0.00000 0.00363 0.00363 2.17697 D39 -2.07600 -0.00066 0.00000 -0.00122 -0.00123 -2.07723 D40 -1.98776 -0.00069 0.00000 -0.01089 -0.01083 -1.99859 D41 0.09985 -0.00014 0.00000 -0.00651 -0.00649 0.09336 D42 2.13369 -0.00081 0.00000 -0.01136 -0.01135 2.12234 D43 2.25625 -0.00036 0.00000 -0.00457 -0.00453 2.25172 D44 -1.93932 0.00018 0.00000 -0.00019 -0.00020 -1.93952 D45 0.09452 -0.00049 0.00000 -0.00504 -0.00506 0.08946 D46 0.53448 0.00084 0.00000 -0.02649 -0.02656 0.50792 D47 -3.01639 0.00021 0.00000 0.00731 0.00732 -3.00907 D48 -1.21161 0.00154 0.00000 0.00883 0.00865 -1.20296 D49 -1.57142 0.00024 0.00000 -0.02920 -0.02922 -1.60064 D50 1.16089 -0.00039 0.00000 0.00460 0.00467 1.16556 D51 2.96567 0.00094 0.00000 0.00613 0.00600 2.97167 D52 2.69720 0.00024 0.00000 -0.02662 -0.02662 2.67058 D53 -0.85368 -0.00039 0.00000 0.00718 0.00727 -0.84641 D54 0.95110 0.00094 0.00000 0.00871 0.00860 0.95970 D55 -0.62999 -0.00065 0.00000 0.04107 0.04102 -0.58897 D56 2.67323 -0.00010 0.00000 0.04659 0.04656 2.71979 D57 2.94294 -0.00018 0.00000 0.00257 0.00265 2.94558 D58 -0.03703 0.00037 0.00000 0.00810 0.00819 -0.02885 D59 1.19293 -0.00088 0.00000 -0.00707 -0.00692 1.18602 D60 -1.78703 -0.00033 0.00000 -0.00155 -0.00138 -1.78841 D61 1.03066 -0.00048 0.00000 0.01131 0.01143 1.04208 D62 -0.88936 -0.00155 0.00000 -0.01571 -0.01600 -0.90536 D63 -2.99825 -0.00123 0.00000 -0.00921 -0.00858 -3.00683 D64 -1.08872 0.00045 0.00000 0.01769 0.01736 -1.07135 D65 -3.00873 -0.00061 0.00000 -0.00932 -0.01006 -3.01879 D66 1.16556 -0.00030 0.00000 -0.00283 -0.00264 1.16292 D67 3.07882 0.00058 0.00000 0.01861 0.01855 3.09737 D68 1.15880 -0.00048 0.00000 -0.00840 -0.00888 1.14993 D69 -0.95009 -0.00017 0.00000 -0.00191 -0.00146 -0.95155 D70 -1.95560 -0.00134 0.00000 -0.02847 -0.02855 -1.98414 D71 -0.01393 -0.00035 0.00000 -0.00160 -0.00158 -0.01551 D72 2.61557 -0.00128 0.00000 -0.00007 -0.00007 2.61550 D73 1.15503 0.00011 0.00000 0.00419 0.00402 1.15905 D74 3.09670 0.00110 0.00000 0.03107 0.03099 3.12769 D75 -0.55698 0.00016 0.00000 0.03260 0.03250 -0.52448 D76 -0.00160 -0.00005 0.00000 0.00179 0.00170 0.00010 D77 -3.11907 -0.00110 0.00000 -0.02326 -0.02369 3.14042 D78 0.05315 0.00037 0.00000 -0.01043 -0.01024 0.04291 D79 1.84899 0.00220 0.00000 0.04635 0.04637 1.89536 D80 -1.79728 0.00045 0.00000 0.05789 0.05798 -1.73930 D81 -1.77296 -0.00125 0.00000 -0.05597 -0.05574 -1.82870 D82 0.02288 0.00058 0.00000 0.00082 0.00087 0.02375 D83 2.65979 -0.00117 0.00000 0.01235 0.01248 2.67227 D84 1.92831 -0.00014 0.00000 -0.06514 -0.06498 1.86332 D85 -2.55904 0.00169 0.00000 -0.00835 -0.00837 -2.56741 D86 0.07788 -0.00006 0.00000 0.00318 0.00324 0.08112 D87 1.76571 0.00098 0.00000 0.01648 0.01602 1.78173 D88 -1.99679 -0.00001 0.00000 0.02496 0.02440 -1.97239 D89 1.89476 0.00084 0.00000 0.02116 0.02184 1.91661 D90 -1.22767 0.00022 0.00000 0.00477 0.00524 -1.22243 D91 -0.02478 -0.00065 0.00000 0.00036 0.00025 -0.02453 D92 3.13598 -0.00127 0.00000 -0.01603 -0.01636 3.11962 D93 -2.69844 0.00114 0.00000 -0.01164 -0.01141 -2.70986 D94 0.46231 0.00051 0.00000 -0.02803 -0.02802 0.43429 D95 0.01604 0.00040 0.00000 -0.00153 -0.00141 0.01464 D96 -3.14079 0.00091 0.00000 0.01165 0.01182 -3.12897 Item Value Threshold Converged? Maximum Force 0.036957 0.000450 NO RMS Force 0.003073 0.000300 NO Maximum Displacement 0.156334 0.001800 NO RMS Displacement 0.029546 0.001200 NO Predicted change in Energy=-1.503981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616766 1.166965 0.404244 2 6 0 -0.271925 1.124796 0.030504 3 6 0 0.598231 2.303395 0.308939 4 6 0 -0.119308 3.637396 0.146282 5 6 0 -1.573524 3.500404 -0.145398 6 6 0 -2.284640 2.392029 0.325536 7 1 0 -0.020324 4.228461 1.099754 8 1 0 0.378760 4.248405 -0.656179 9 1 0 0.960351 2.205384 1.371062 10 1 0 1.513581 2.275814 -0.342959 11 1 0 0.242173 0.158002 -0.095649 12 1 0 -2.174152 0.240671 0.604591 13 1 0 -3.372500 2.444995 0.475660 14 1 0 -2.100920 4.435081 -0.398261 15 6 0 0.646731 1.728029 -2.581247 16 6 0 -0.721940 1.468021 -2.053960 17 6 0 -1.436107 2.672280 -2.156393 18 6 0 -0.529806 3.674010 -2.776040 19 8 0 0.725117 3.070432 -3.008085 20 8 0 1.660776 1.056108 -2.715121 21 8 0 -0.634083 4.845551 -3.106949 22 1 0 -1.149429 0.465653 -2.136524 23 1 0 -2.517863 2.775589 -2.260537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396445 0.000000 3 C 2.491339 1.491239 0.000000 4 C 2.900338 2.519893 1.523443 0.000000 5 C 2.397690 2.714520 2.521066 1.489493 0.000000 6 C 1.397510 2.396653 2.884281 2.504343 1.398556 7 H 3.522091 3.292315 2.171147 1.126172 2.119647 8 H 3.821242 3.263718 2.182357 1.124876 2.152165 9 H 2.941868 2.117373 1.126429 2.171729 3.224477 10 H 3.403959 2.156931 1.124099 2.181648 3.326991 11 H 2.173374 1.102225 2.212053 3.506477 3.804061 12 H 1.099471 2.174792 3.468190 3.996270 3.398397 13 H 2.172801 3.399214 3.976751 3.480456 2.176216 14 H 3.399853 3.806186 3.511357 2.204454 1.102591 15 C 3.788320 2.833560 2.947300 3.416418 3.742219 16 C 2.633271 2.159932 2.832665 3.148083 2.915199 17 C 2.975815 2.921053 3.217525 2.822716 2.179168 18 C 4.192966 3.800222 3.559235 2.951240 2.835447 19 O 4.555391 3.743343 3.406919 3.314292 3.696431 20 O 4.526037 3.358349 3.439428 4.244923 4.799870 21 O 5.179396 4.880450 4.432770 3.508297 3.385669 22 H 2.676890 2.429093 3.523053 4.041325 3.654333 23 H 3.240479 3.608078 4.066351 3.505504 2.427126 6 7 8 9 10 6 C 0.000000 7 H 3.016458 0.000000 8 H 3.391695 1.800824 0.000000 9 H 3.414370 2.264547 2.936305 0.000000 10 H 3.858351 2.871780 2.297181 1.802468 0.000000 11 H 3.398979 4.250474 4.130889 2.618930 2.482493 12 H 2.172193 4.559236 4.916180 3.777921 4.317295 13 H 1.099446 3.848029 4.313386 4.430887 4.957071 14 H 2.175246 2.572085 2.500036 4.180123 4.210714 15 C 4.181294 4.499655 3.182764 3.993366 2.461997 16 C 2.992963 4.249495 3.300889 3.886461 2.928756 17 C 2.637901 3.876679 2.833470 4.289981 3.485167 18 C 3.787175 3.948262 2.376811 4.644985 3.471350 19 O 4.542235 4.332558 2.653120 4.469963 2.890673 20 O 5.157188 5.238625 4.009185 4.302130 2.671423 21 O 4.530570 4.295795 2.718218 5.437397 4.342310 22 H 3.325864 5.089902 4.340045 4.447583 3.685808 23 H 2.624745 4.431714 3.624027 5.060792 4.492151 11 12 13 14 15 11 H 0.000000 12 H 2.517100 0.000000 13 H 4.315390 2.512311 0.000000 14 H 4.886211 4.313253 2.518153 0.000000 15 C 2.967634 4.507680 5.100288 4.432058 0.000000 16 C 2.545711 3.268517 3.791956 3.666930 1.489596 17 C 3.658536 3.752395 3.275512 2.576911 2.326010 18 C 4.488069 5.091204 4.490539 2.949824 2.282329 19 O 4.147019 5.428143 5.414620 4.081658 1.410808 20 O 3.111377 5.137323 6.119146 5.561982 1.223800 21 O 5.639935 6.111650 5.108492 3.107585 3.411127 22 H 2.489252 2.935027 3.960220 4.436581 2.239992 23 H 4.376791 3.840951 2.885562 2.528997 3.348864 16 17 18 19 20 16 C 0.000000 17 C 1.403841 0.000000 18 C 2.329100 1.486205 0.000000 19 O 2.360519 2.356860 1.411731 0.000000 20 O 2.506818 3.537636 3.414055 2.240264 0.000000 21 O 3.538957 2.503978 1.221836 2.237911 4.447447 22 H 1.092843 2.225260 3.329635 3.325419 2.929277 23 H 2.231087 1.091657 2.241712 3.341059 4.541396 21 22 23 21 O 0.000000 22 H 4.515619 0.000000 23 H 2.924001 2.687712 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 -2.332763 -0.581182 -0.706399 2 6 0 -1.431079 -1.320744 0.061762 3 6 0 -1.032710 -0.813081 1.406148 4 6 0 -0.905583 0.703826 1.467048 5 6 0 -1.314282 1.387300 0.208311 6 6 0 -2.281551 0.812872 -0.622583 7 1 0 -1.562560 1.096452 2.293177 8 1 0 0.147352 0.992492 1.737875 9 1 0 -1.823610 -1.147444 2.135202 10 1 0 -0.071951 -1.294197 1.736401 11 1 0 -1.312896 -2.403819 -0.105219 12 1 0 -2.956509 -1.070757 -1.468038 13 1 0 -2.873956 1.435131 -1.308609 14 1 0 -1.114761 2.470851 0.165708 15 6 0 1.381492 -1.168066 -0.246785 16 6 0 0.268127 -0.678021 -1.106535 17 6 0 0.315260 0.724736 -1.077914 18 6 0 1.473401 1.112357 -0.230998 19 8 0 2.087207 -0.058499 0.264300 20 8 0 1.789632 -2.271956 0.088676 21 8 0 1.977878 2.171451 0.110626 22 1 0 -0.069261 -1.286343 -1.949398 23 1 0 -0.041447 1.399679 -1.858251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193989 0.8791695 0.6734316 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 470.3310141888 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.003949 0.004376 -0.007301 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500375547606E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292953 0.001618086 0.000022922 2 6 -0.001529646 0.001297299 -0.000848343 3 6 -0.000776415 -0.000160960 -0.000637642 4 6 -0.000022696 -0.000797305 0.000799828 5 6 -0.002025015 -0.003928967 0.000577959 6 6 0.003829793 0.002302050 -0.001304055 7 1 0.000081509 -0.000197131 -0.000041440 8 1 0.000223153 -0.000073642 0.000833970 9 1 0.000090499 0.000086089 -0.000259110 10 1 -0.000527319 -0.000004417 -0.000173008 11 1 0.000300862 0.000360307 0.000426459 12 1 0.000001667 0.000109689 -0.000077467 13 1 0.000215781 0.000023429 -0.000222742 14 1 -0.000033609 -0.000466358 -0.000111346 15 6 0.005554761 -0.001729492 -0.001261405 16 6 0.003899728 -0.006494739 -0.000873955 17 6 -0.005065905 0.006499359 0.000525436 18 6 0.002223277 0.002227989 -0.000181570 19 8 0.000077474 -0.000799017 0.000375364 20 8 -0.006129796 0.004684278 0.000438200 21 8 0.000508548 -0.003409605 0.000618817 22 1 -0.000280561 -0.000723428 0.001781756 23 1 -0.000909044 -0.000423514 -0.000408628 ------------------------------------------------------------------- Cartesian Forces: Max 0.006499359 RMS 0.002094355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007698982 RMS 0.000934997 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 14 15 16 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 --- -0.07338 0.00238 0.00492 0.00636 0.00910 Eigenvalues --- 0.01139 0.01267 0.01614 0.01931 0.02014 Eigenvalues --- 0.02299 0.02462 0.02855 0.03034 0.03561 Eigenvalues --- 0.03820 0.04040 0.04079 0.04210 0.04467 Eigenvalues --- 0.04678 0.04759 0.05319 0.06630 0.07696 Eigenvalues --- 0.08578 0.08788 0.09279 0.10539 0.11090 Eigenvalues --- 0.11227 0.11259 0.12307 0.12585 0.15129 Eigenvalues --- 0.15442 0.16359 0.18365 0.19930 0.27479 Eigenvalues --- 0.31802 0.32717 0.35324 0.38105 0.38443 Eigenvalues --- 0.39047 0.39205 0.40001 0.40421 0.40823 Eigenvalues --- 0.41536 0.41661 0.42581 0.44824 0.46624 Eigenvalues --- 0.49372 0.51416 0.54655 0.61666 0.64206 Eigenvalues --- 0.69750 0.88614 1.044041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D94 D83 1 0.56328 0.36166 0.24561 -0.18763 0.17698 D93 D55 D56 A45 D80 1 -0.16710 0.15494 0.14493 -0.13399 0.13282 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05378 -0.10782 -0.00052 -0.07338 2 R2 -0.03854 0.07728 -0.00071 0.00238 3 R3 -0.00653 0.00419 -0.00097 0.00492 4 R4 0.04921 -0.01546 -0.00084 0.00636 5 R5 -0.00322 -0.00351 0.00036 0.00910 6 R6 -0.18048 0.36166 0.00008 0.01139 7 R7 0.16963 0.24561 0.00053 0.01267 8 R8 0.04530 0.01021 0.00019 0.01614 9 R9 -0.00830 0.00902 0.00003 0.01931 10 R10 -0.00688 0.00166 0.00030 0.02014 11 R11 0.05158 -0.02538 -0.00025 0.02299 12 R12 -0.00824 0.00947 -0.00015 0.02462 13 R13 -0.00706 0.00226 0.00007 0.02855 14 R14 0.05532 -0.12526 0.00032 0.03034 15 R15 -0.00332 0.00019 0.00021 0.03561 16 R16 -0.24088 0.56328 -0.00043 0.03820 17 R17 -0.00651 0.00389 -0.00032 0.04040 18 R18 0.03714 0.02665 0.00039 0.04079 19 R19 -0.00850 -0.00590 0.00026 0.04210 20 R20 -0.06680 -0.06006 -0.00006 0.04467 21 R21 0.05349 -0.11252 0.00075 0.04678 22 R22 0.00109 -0.02431 0.00012 0.04759 23 R23 0.03749 0.01402 -0.00007 0.05319 24 R24 -0.00015 -0.02293 0.00038 0.06630 25 R25 -0.00895 0.00941 -0.00037 0.07696 26 R26 -0.07301 0.06502 -0.00142 0.08578 27 A1 -0.01743 0.01990 -0.00021 0.08788 28 A2 0.00304 0.01535 -0.00027 0.09279 29 A3 0.01776 -0.03704 0.00014 0.10539 30 A4 -0.04840 0.02214 -0.00028 0.11090 31 A5 -0.01221 0.01081 -0.00044 0.11227 32 A6 0.07604 0.00026 0.00031 0.11259 33 A7 0.08335 0.01280 0.00022 0.12307 34 A8 -0.01184 0.00887 -0.00025 0.12585 35 A9 0.07544 -0.06171 0.00076 0.15129 36 A10 0.05633 -0.09501 0.00025 0.15442 37 A11 0.02916 -0.04380 -0.00031 0.16359 38 A12 0.03428 -0.02036 0.00327 0.18365 39 A13 -0.02936 0.02183 0.00238 0.19930 40 A14 0.00515 -0.01770 0.00280 0.27479 41 A15 0.00553 0.00901 0.00080 0.31802 42 A16 0.00801 -0.02799 -0.00109 0.32717 43 A17 0.01082 0.01813 0.00362 0.35324 44 A18 0.00161 -0.00678 0.00112 0.38105 45 A19 -0.02780 0.00551 0.00146 0.38443 46 A20 0.00723 -0.02168 -0.00015 0.39047 47 A21 0.01057 0.02459 -0.00010 0.39205 48 A22 0.00429 -0.02601 0.00082 0.40001 49 A23 0.00521 0.01583 -0.00116 0.40421 50 A24 0.00230 -0.00044 0.00020 0.40823 51 A25 -0.04774 0.04414 -0.00009 0.41536 52 A26 -0.00910 0.00744 -0.00139 0.41661 53 A27 0.08805 -0.10676 -0.00037 0.42581 54 A28 -0.01194 0.00891 -0.00300 0.44824 55 A29 0.08041 -0.04039 0.00000 0.46624 56 A30 0.01156 -0.01218 -0.00043 0.49372 57 A31 -0.01512 0.02225 -0.00101 0.51416 58 A32 0.01646 -0.03768 -0.00258 0.54655 59 A33 0.00232 0.01747 -0.00330 0.61666 60 A34 -0.00336 -0.00654 -0.00206 0.64206 61 A35 -0.00687 0.00455 -0.00063 0.69750 62 A36 0.01019 0.00194 0.00246 0.88614 63 A37 -0.00009 -0.03988 -0.00774 1.04404 64 A38 -0.00547 -0.01173 0.000001000.00000 65 A39 0.17988 -0.03608 0.000001000.00000 66 A40 -0.00890 0.01368 0.000001000.00000 67 A41 -0.03148 0.00716 0.000001000.00000 68 A42 -0.06406 0.02692 0.000001000.00000 69 A43 0.00813 -0.01360 0.000001000.00000 70 A44 -0.00878 -0.01737 0.000001000.00000 71 A45 0.18068 -0.13399 0.000001000.00000 72 A46 -0.00982 0.01525 0.000001000.00000 73 A47 -0.06074 0.06070 0.000001000.00000 74 A48 -0.02657 0.00996 0.000001000.00000 75 A49 -0.00290 -0.00573 0.000001000.00000 76 A50 0.00214 0.01631 0.000001000.00000 77 A51 0.00080 -0.01054 0.000001000.00000 78 A52 0.02502 -0.01641 0.000001000.00000 79 A53 -0.16075 0.06881 0.000001000.00000 80 D1 0.17588 -0.09811 0.000001000.00000 81 D2 -0.02558 0.01861 0.000001000.00000 82 D3 0.05270 -0.03077 0.000001000.00000 83 D4 0.07134 -0.00031 0.000001000.00000 84 D5 0.20095 -0.11410 0.000001000.00000 85 D6 -0.00051 0.00262 0.000001000.00000 86 D7 0.07777 -0.04677 0.000001000.00000 87 D8 0.09641 -0.01630 0.000001000.00000 88 D9 -0.00318 -0.04101 0.000001000.00000 89 D10 0.02147 -0.02554 0.000001000.00000 90 D11 -0.02675 -0.03010 0.000001000.00000 91 D12 -0.00211 -0.01463 0.000001000.00000 92 D13 -0.15778 0.11451 0.000001000.00000 93 D14 -0.16224 0.08079 0.000001000.00000 94 D15 -0.15460 0.06755 0.000001000.00000 95 D16 0.03512 0.00225 0.000001000.00000 96 D17 0.03065 -0.03147 0.000001000.00000 97 D18 0.03830 -0.04471 0.000001000.00000 98 D19 -0.03646 0.08409 0.000001000.00000 99 D20 -0.04093 0.05037 0.000001000.00000 100 D21 -0.03328 0.03713 0.000001000.00000 101 D22 -0.03569 0.07912 0.000001000.00000 102 D23 -0.04015 0.04540 0.000001000.00000 103 D24 -0.03251 0.03216 0.000001000.00000 104 D25 -0.02620 0.00005 0.000001000.00000 105 D26 -0.01455 0.00583 0.000001000.00000 106 D27 -0.01988 -0.00494 0.000001000.00000 107 D28 -0.00706 -0.01254 0.000001000.00000 108 D29 0.00459 -0.00675 0.000001000.00000 109 D30 -0.00074 -0.01753 0.000001000.00000 110 D31 -0.02084 0.00502 0.000001000.00000 111 D32 -0.00920 0.01081 0.000001000.00000 112 D33 -0.01453 0.00003 0.000001000.00000 113 D34 0.01642 -0.00122 0.000001000.00000 114 D35 -0.00768 -0.00735 0.000001000.00000 115 D36 -0.02670 0.01126 0.000001000.00000 116 D37 -0.01114 0.00345 0.000001000.00000 117 D38 -0.01871 -0.04125 0.000001000.00000 118 D39 -0.00576 -0.04038 0.000001000.00000 119 D40 -0.00434 0.03119 0.000001000.00000 120 D41 -0.01191 -0.01350 0.000001000.00000 121 D42 0.00104 -0.01263 0.000001000.00000 122 D43 -0.01711 0.04531 0.000001000.00000 123 D44 -0.02468 0.00061 0.000001000.00000 124 D45 -0.01173 0.00148 0.000001000.00000 125 D46 0.17254 -0.13114 0.000001000.00000 126 D47 -0.02241 0.03993 0.000001000.00000 127 D48 0.03521 -0.02882 0.000001000.00000 128 D49 0.17788 -0.08922 0.000001000.00000 129 D50 -0.01708 0.08185 0.000001000.00000 130 D51 0.04054 0.01310 0.000001000.00000 131 D52 0.17008 -0.08257 0.000001000.00000 132 D53 -0.02487 0.08850 0.000001000.00000 133 D54 0.03275 0.01975 0.000001000.00000 134 D55 -0.17846 0.15494 0.000001000.00000 135 D56 -0.20457 0.14493 0.000001000.00000 136 D57 0.02552 -0.02433 0.000001000.00000 137 D58 -0.00059 -0.03434 0.000001000.00000 138 D59 -0.03480 0.01298 0.000001000.00000 139 D60 -0.06091 0.00297 0.000001000.00000 140 D61 -0.00686 0.04993 0.000001000.00000 141 D62 0.00483 0.04429 0.000001000.00000 142 D63 -0.00175 0.06117 0.000001000.00000 143 D64 0.01271 0.02842 0.000001000.00000 144 D65 0.02439 0.02278 0.000001000.00000 145 D66 0.01781 0.03966 0.000001000.00000 146 D67 0.00794 0.02871 0.000001000.00000 147 D68 0.01963 0.02307 0.000001000.00000 148 D69 0.01305 0.03995 0.000001000.00000 149 D70 0.01147 0.01272 0.000001000.00000 150 D71 0.00255 -0.01192 0.000001000.00000 151 D72 -0.19214 0.07691 0.000001000.00000 152 D73 0.04152 0.05272 0.000001000.00000 153 D74 0.03260 0.02809 0.000001000.00000 154 D75 -0.16209 0.11691 0.000001000.00000 155 D76 -0.00252 0.02159 0.000001000.00000 156 D77 -0.02634 -0.01009 0.000001000.00000 157 D78 0.00246 -0.02760 0.000001000.00000 158 D79 -0.00804 -0.04654 0.000001000.00000 159 D80 -0.21540 0.13282 0.000001000.00000 160 D81 0.00879 0.01657 0.000001000.00000 161 D82 -0.00172 -0.00238 0.000001000.00000 162 D83 -0.20908 0.17698 0.000001000.00000 163 D84 0.20489 -0.07141 0.000001000.00000 164 D85 0.19438 -0.09036 0.000001000.00000 165 D86 -0.01298 0.08900 0.000001000.00000 166 D87 0.10031 -0.06616 0.000001000.00000 167 D88 -0.11361 0.03466 0.000001000.00000 168 D89 0.00252 -0.00138 0.000001000.00000 169 D90 -0.01342 -0.02192 0.000001000.00000 170 D91 0.00015 0.01580 0.000001000.00000 171 D92 -0.01579 -0.00473 0.000001000.00000 172 D93 0.20392 -0.16710 0.000001000.00000 173 D94 0.18798 -0.18763 0.000001000.00000 174 D95 0.00169 -0.02368 0.000001000.00000 175 D96 0.01425 -0.00745 0.000001000.00000 RFO step: Lambda0=3.735315331D-06 Lambda=-8.32635029D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02391562 RMS(Int)= 0.00038340 Iteration 2 RMS(Cart)= 0.00038152 RMS(Int)= 0.00013823 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63890 -0.00110 0.00000 -0.00553 -0.00556 2.63334 R2 2.64091 -0.00071 0.00000 -0.00170 -0.00168 2.63923 R3 2.07770 -0.00011 0.00000 -0.00032 -0.00032 2.07738 R4 2.81803 -0.00155 0.00000 -0.00350 -0.00352 2.81451 R5 2.08290 -0.00022 0.00000 -0.00010 -0.00010 2.08281 R6 4.08168 -0.00056 0.00000 0.00112 0.00101 4.08269 R7 4.59032 -0.00044 0.00000 -0.07900 -0.07910 4.51123 R8 2.87889 -0.00150 0.00000 -0.00486 -0.00490 2.87399 R9 2.12864 -0.00022 0.00000 -0.00099 -0.00099 2.12766 R10 2.12424 -0.00033 0.00000 -0.00059 -0.00059 2.12365 R11 2.81473 -0.00006 0.00000 -0.00016 -0.00017 2.81456 R12 2.12816 -0.00013 0.00000 -0.00087 -0.00087 2.12729 R13 2.12571 -0.00054 0.00000 -0.00141 -0.00141 2.12430 R14 2.64289 -0.00422 0.00000 -0.01551 -0.01547 2.62742 R15 2.08359 -0.00035 0.00000 -0.00073 -0.00073 2.08287 R16 4.11803 -0.00081 0.00000 0.00093 0.00104 4.11907 R17 2.07765 -0.00024 0.00000 0.00027 0.00027 2.07792 R18 2.81493 0.00033 0.00000 -0.00158 -0.00155 2.81338 R19 2.66604 -0.00124 0.00000 -0.00464 -0.00467 2.66137 R20 2.31265 -0.00770 0.00000 -0.00666 -0.00666 2.30599 R21 2.65287 0.00463 0.00000 0.02339 0.02346 2.67633 R22 2.06517 0.00037 0.00000 -0.00045 -0.00020 2.06498 R23 2.80852 0.00075 0.00000 0.00320 0.00319 2.81171 R24 2.06293 0.00090 0.00000 0.00202 0.00202 2.06495 R25 2.66778 -0.00049 0.00000 -0.00552 -0.00558 2.66221 R26 2.30894 -0.00348 0.00000 -0.00570 -0.00570 2.30323 A1 2.06195 -0.00017 0.00000 -0.00084 -0.00099 2.06096 A2 2.10779 0.00010 0.00000 0.00101 0.00109 2.10887 A3 2.10194 0.00010 0.00000 -0.00048 -0.00040 2.10153 A4 2.08072 -0.00065 0.00000 0.00213 0.00213 2.08286 A5 2.10169 0.00071 0.00000 0.00327 0.00328 2.10497 A6 1.62366 -0.00016 0.00000 0.00155 0.00155 1.62521 A7 1.46968 -0.00001 0.00000 -0.01400 -0.01401 1.45567 A8 2.02912 -0.00019 0.00000 -0.01012 -0.01019 2.01893 A9 1.74789 0.00071 0.00000 -0.00215 -0.00203 1.74586 A10 2.20412 0.00086 0.00000 0.00927 0.00900 2.21312 A11 1.69724 -0.00019 0.00000 0.01284 0.01266 1.70990 A12 1.39832 -0.00018 0.00000 0.01871 0.01897 1.41729 A13 1.97937 0.00035 0.00000 0.00246 0.00214 1.98151 A14 1.87012 -0.00013 0.00000 0.00202 0.00207 1.87219 A15 1.92568 -0.00011 0.00000 -0.00269 -0.00257 1.92311 A16 1.90528 -0.00036 0.00000 0.00106 0.00121 1.90649 A17 1.92101 0.00010 0.00000 -0.00266 -0.00263 1.91838 A18 1.85762 0.00013 0.00000 -0.00015 -0.00020 1.85743 A19 1.98255 -0.00002 0.00000 -0.00032 -0.00061 1.98194 A20 1.90475 -0.00014 0.00000 0.00311 0.00322 1.90797 A21 1.92118 -0.00012 0.00000 -0.00409 -0.00402 1.91715 A22 1.87536 0.00017 0.00000 0.00290 0.00300 1.87836 A23 1.92042 0.00023 0.00000 0.00103 0.00109 1.92151 A24 1.85457 -0.00013 0.00000 -0.00258 -0.00262 1.85195 A25 2.09829 -0.00056 0.00000 -0.00432 -0.00439 2.09391 A26 2.01966 0.00010 0.00000 0.00005 0.00009 2.01975 A27 1.72551 0.00081 0.00000 0.00549 0.00544 1.73095 A28 2.10115 0.00036 0.00000 0.00169 0.00169 2.10284 A29 1.61244 0.00006 0.00000 0.00389 0.00389 1.61633 A30 1.71194 -0.00063 0.00000 -0.00266 -0.00261 1.70933 A31 2.06087 0.00099 0.00000 0.00359 0.00351 2.06438 A32 2.10297 -0.00037 0.00000 -0.00415 -0.00412 2.09885 A33 2.10703 -0.00057 0.00000 -0.00004 0.00000 2.10704 A34 1.90100 0.00078 0.00000 0.00428 0.00434 1.90533 A35 2.35213 0.00034 0.00000 0.00030 0.00027 2.35240 A36 2.03006 -0.00113 0.00000 -0.00458 -0.00461 2.02546 A37 1.74966 0.00058 0.00000 0.00423 0.00445 1.75411 A38 1.88885 -0.00057 0.00000 -0.00698 -0.00719 1.88167 A39 1.57946 -0.00006 0.00000 -0.04345 -0.04315 1.53631 A40 1.86697 -0.00084 0.00000 -0.00218 -0.00237 1.86460 A41 2.08607 0.00075 0.00000 0.02142 0.02100 2.10707 A42 2.19235 0.00021 0.00000 0.00931 0.00842 2.20077 A43 1.86579 -0.00084 0.00000 0.00022 0.00007 1.86586 A44 1.73865 0.00074 0.00000 0.01123 0.01138 1.75004 A45 1.56038 0.00032 0.00000 0.00101 0.00096 1.56134 A46 1.87380 -0.00116 0.00000 -0.00906 -0.00903 1.86478 A47 2.20465 0.00018 0.00000 -0.01126 -0.01121 2.19344 A48 2.09522 0.00095 0.00000 0.01552 0.01536 2.11059 A49 1.89909 0.00059 0.00000 0.00664 0.00662 1.90572 A50 2.35625 0.00006 0.00000 -0.00303 -0.00303 2.35322 A51 2.02784 -0.00064 0.00000 -0.00360 -0.00360 2.02424 A52 1.88357 0.00063 0.00000 0.00077 0.00073 1.88429 A53 1.09551 -0.00008 0.00000 0.03470 0.03463 1.13013 D1 0.60351 0.00013 0.00000 0.00193 0.00191 0.60541 D2 -2.95039 -0.00027 0.00000 -0.01338 -0.01338 -2.96377 D3 -1.20114 -0.00048 0.00000 0.00311 0.00295 -1.19819 D4 -1.64221 -0.00068 0.00000 -0.00088 -0.00060 -1.64281 D5 -2.69988 0.00031 0.00000 -0.00024 -0.00028 -2.70016 D6 0.02942 -0.00009 0.00000 -0.01554 -0.01557 0.01385 D7 1.77866 -0.00030 0.00000 0.00095 0.00077 1.77943 D8 1.33760 -0.00050 0.00000 -0.00305 -0.00279 1.33481 D9 0.01916 -0.00022 0.00000 -0.01627 -0.01627 0.00289 D10 2.99399 0.00013 0.00000 -0.02026 -0.02027 2.97372 D11 -2.96121 -0.00040 0.00000 -0.01426 -0.01424 -2.97545 D12 0.01363 -0.00005 0.00000 -0.01824 -0.01824 -0.00461 D13 -0.63380 0.00036 0.00000 0.03013 0.03011 -0.60368 D14 1.46983 0.00004 0.00000 0.03434 0.03438 1.50421 D15 -2.79795 0.00006 0.00000 0.03389 0.03397 -2.76399 D16 2.90336 0.00053 0.00000 0.04185 0.04172 2.94508 D17 -1.27620 0.00021 0.00000 0.04607 0.04599 -1.23021 D18 0.73920 0.00023 0.00000 0.04562 0.04558 0.78478 D19 1.09931 0.00042 0.00000 0.03125 0.03131 1.13061 D20 -3.08026 0.00009 0.00000 0.03547 0.03557 -3.04468 D21 -1.06485 0.00011 0.00000 0.03502 0.03516 -1.02969 D22 1.20742 0.00043 0.00000 0.01881 0.01853 1.22595 D23 -2.97214 0.00010 0.00000 0.02302 0.02279 -2.94935 D24 -0.95674 0.00012 0.00000 0.02258 0.02238 -0.93436 D25 2.95130 -0.00125 0.00000 0.01647 0.01638 2.96768 D26 0.99958 -0.00038 0.00000 0.01935 0.01946 1.01904 D27 -1.23478 -0.00043 0.00000 0.02956 0.02940 -1.20538 D28 0.84993 -0.00066 0.00000 0.01426 0.01415 0.86408 D29 -1.10180 0.00021 0.00000 0.01714 0.01724 -1.08456 D30 2.94703 0.00016 0.00000 0.02735 0.02717 2.97420 D31 -1.21679 -0.00058 0.00000 0.02185 0.02184 -1.19495 D32 3.11467 0.00028 0.00000 0.02473 0.02492 3.13959 D33 0.88031 0.00023 0.00000 0.03494 0.03486 0.91517 D34 1.89597 -0.00047 0.00000 0.02665 0.02647 1.92244 D35 -0.23835 0.00007 0.00000 0.03198 0.03199 -0.20636 D36 -2.25281 0.00031 0.00000 0.02953 0.02916 -2.22365 D37 0.08502 -0.00027 0.00000 -0.04261 -0.04265 0.04236 D38 2.17697 -0.00017 0.00000 -0.03695 -0.03697 2.14001 D39 -2.07723 -0.00048 0.00000 -0.04057 -0.04055 -2.11778 D40 -1.99859 -0.00008 0.00000 -0.04747 -0.04751 -2.04610 D41 0.09336 0.00002 0.00000 -0.04181 -0.04182 0.05154 D42 2.12234 -0.00028 0.00000 -0.04544 -0.04540 2.07694 D43 2.25172 -0.00008 0.00000 -0.04639 -0.04648 2.20524 D44 -1.93952 0.00002 0.00000 -0.04073 -0.04079 -1.98030 D45 0.08946 -0.00028 0.00000 -0.04436 -0.04437 0.04509 D46 0.50792 0.00021 0.00000 0.03061 0.03063 0.53855 D47 -3.00907 0.00002 0.00000 0.02380 0.02385 -2.98521 D48 -1.20296 -0.00023 0.00000 0.02370 0.02380 -1.17916 D49 -1.60064 0.00028 0.00000 0.02488 0.02487 -1.57577 D50 1.16556 0.00010 0.00000 0.01807 0.01809 1.18365 D51 2.97167 -0.00016 0.00000 0.01796 0.01803 2.98970 D52 2.67058 0.00022 0.00000 0.02580 0.02574 2.69632 D53 -0.84641 0.00004 0.00000 0.01899 0.01896 -0.82744 D54 0.95970 -0.00022 0.00000 0.01888 0.01891 0.97861 D55 -0.58897 0.00010 0.00000 0.00041 0.00043 -0.58854 D56 2.71979 -0.00027 0.00000 0.00482 0.00486 2.72465 D57 2.94558 0.00035 0.00000 0.00798 0.00796 2.95355 D58 -0.02885 -0.00002 0.00000 0.01238 0.01239 -0.01646 D59 1.18602 0.00099 0.00000 0.00847 0.00839 1.19441 D60 -1.78841 0.00062 0.00000 0.01288 0.01282 -1.77559 D61 1.04208 -0.00032 0.00000 0.01900 0.01898 1.06106 D62 -0.90536 0.00090 0.00000 0.02437 0.02429 -0.88106 D63 -3.00683 -0.00020 0.00000 0.00740 0.00738 -2.99945 D64 -1.07135 0.00012 0.00000 0.02183 0.02185 -1.04951 D65 -3.01879 0.00134 0.00000 0.02720 0.02716 -2.99163 D66 1.16292 0.00024 0.00000 0.01023 0.01025 1.17317 D67 3.09737 -0.00017 0.00000 0.01972 0.01973 3.11710 D68 1.14993 0.00104 0.00000 0.02509 0.02505 1.17498 D69 -0.95155 -0.00005 0.00000 0.00812 0.00813 -0.94341 D70 -1.98414 0.00069 0.00000 0.02162 0.02186 -1.96229 D71 -0.01551 0.00002 0.00000 0.01499 0.01502 -0.00049 D72 2.61550 0.00024 0.00000 0.06492 0.06514 2.68064 D73 1.15905 0.00053 0.00000 0.02171 0.02181 1.18086 D74 3.12769 -0.00013 0.00000 0.01509 0.01498 -3.14052 D75 -0.52448 0.00008 0.00000 0.06501 0.06509 -0.45939 D76 0.00010 0.00012 0.00000 -0.00617 -0.00617 -0.00607 D77 3.14042 0.00025 0.00000 -0.00623 -0.00613 3.13429 D78 0.04291 -0.00013 0.00000 -0.02544 -0.02544 0.01748 D79 1.89536 -0.00012 0.00000 -0.01642 -0.01630 1.87906 D80 -1.73930 0.00005 0.00000 -0.02170 -0.02154 -1.76084 D81 -1.82870 -0.00018 0.00000 -0.02634 -0.02643 -1.85513 D82 0.02375 -0.00016 0.00000 -0.01732 -0.01729 0.00645 D83 2.67227 0.00000 0.00000 -0.02259 -0.02253 2.64974 D84 1.86332 -0.00057 0.00000 -0.08439 -0.08448 1.77885 D85 -2.56741 -0.00056 0.00000 -0.07537 -0.07534 -2.64275 D86 0.08112 -0.00040 0.00000 -0.08064 -0.08058 0.00053 D87 1.78173 0.00073 0.00000 -0.01756 -0.01806 1.76367 D88 -1.97239 0.00071 0.00000 0.03991 0.04015 -1.93224 D89 1.91661 -0.00074 0.00000 0.01604 0.01592 1.93253 D90 -1.22243 -0.00083 0.00000 0.00822 0.00804 -1.21439 D91 -0.02453 0.00022 0.00000 0.01404 0.01409 -0.01044 D92 3.11962 0.00014 0.00000 0.00622 0.00621 3.12583 D93 -2.70986 0.00028 0.00000 0.02732 0.02751 -2.68235 D94 0.43429 0.00019 0.00000 0.01950 0.01963 0.45392 D95 0.01464 -0.00018 0.00000 -0.00437 -0.00450 0.01013 D96 -3.12897 -0.00012 0.00000 0.00179 0.00171 -3.12726 Item Value Threshold Converged? Maximum Force 0.007699 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.105192 0.001800 NO RMS Displacement 0.023912 0.001200 NO Predicted change in Energy=-4.544626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.610157 1.168383 0.405135 2 6 0 -0.269258 1.133344 0.027487 3 6 0 0.595001 2.316762 0.293611 4 6 0 -0.136784 3.643932 0.166763 5 6 0 -1.586379 3.497230 -0.142221 6 6 0 -2.285961 2.387539 0.318548 7 1 0 -0.050483 4.210861 1.135457 8 1 0 0.361781 4.281581 -0.613303 9 1 0 0.992774 2.211228 1.341612 10 1 0 1.488440 2.305590 -0.387960 11 1 0 0.258104 0.171669 -0.081407 12 1 0 -2.161247 0.240261 0.613343 13 1 0 -3.376457 2.427349 0.453930 14 1 0 -2.118696 4.429145 -0.393279 15 6 0 0.639229 1.705653 -2.600032 16 6 0 -0.726005 1.462388 -2.058354 17 6 0 -1.431469 2.686260 -2.159521 18 6 0 -0.499428 3.671889 -2.770801 19 8 0 0.739840 3.047832 -3.014579 20 8 0 1.637632 1.021058 -2.753647 21 8 0 -0.579277 4.844571 -3.093229 22 1 0 -1.165561 0.462208 -2.080858 23 1 0 -2.513209 2.790739 -2.273425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393504 0.000000 3 C 2.488761 1.489377 0.000000 4 C 2.890673 2.517936 1.520848 0.000000 5 C 2.392423 2.711377 2.518307 1.489402 0.000000 6 C 1.396621 2.392658 2.881939 2.494098 1.390373 7 H 3.496087 3.278196 2.170937 1.125711 2.121487 8 H 3.823317 3.274174 2.176556 1.124129 2.152313 9 H 2.956309 2.116951 1.125907 2.169979 3.241541 10 H 3.394634 2.153198 1.123787 2.177207 3.306797 11 H 2.172685 1.102174 2.203534 3.503446 3.803310 12 H 1.099301 2.172659 3.465687 3.985331 3.392521 13 H 2.169606 3.392785 3.976230 3.472466 2.168967 14 H 3.395386 3.802601 3.506869 2.204129 1.102206 15 C 3.792020 2.838440 2.957799 3.466161 3.768807 16 C 2.633807 2.160468 2.829620 3.171350 2.924447 17 C 2.985521 2.923232 3.203274 2.829300 2.179717 18 C 4.193784 3.785182 3.524877 2.959995 2.849806 19 O 4.555135 3.733325 3.391100 3.353318 3.723398 20 O 4.532961 3.373951 3.471557 4.307762 4.831689 21 O 5.178379 4.858825 4.386277 3.502125 3.396767 22 H 2.622310 2.387238 3.489563 4.029088 3.625846 23 H 3.259175 3.616140 4.058977 3.511389 2.429028 6 7 8 9 10 6 C 0.000000 7 H 2.998200 0.000000 8 H 3.386189 1.798089 0.000000 9 H 3.439164 2.264821 2.916539 0.000000 10 H 3.840830 2.884292 2.285756 1.801668 0.000000 11 H 3.397398 4.229782 4.145484 2.593169 2.482200 12 H 2.171005 4.526985 4.919613 3.789846 4.311428 13 H 1.099588 3.835035 4.307155 4.463727 4.938707 14 H 2.168601 2.581122 2.494585 4.196457 4.185803 15 C 4.188055 4.550346 3.264885 3.989631 2.444248 16 C 2.989821 4.267419 3.349522 3.882619 2.899133 17 C 2.638222 3.884380 2.855098 4.284920 3.436453 18 C 3.792799 3.968740 2.401708 4.612172 3.390623 19 O 4.549856 4.381786 2.726021 4.443004 2.830275 20 O 5.167227 5.305630 4.103643 4.313176 2.696063 21 O 4.537620 4.308480 2.711564 5.391998 4.247394 22 H 3.274042 5.063644 4.367391 4.408036 3.647970 23 H 2.632971 4.438721 3.639256 5.069146 4.450118 11 12 13 14 15 11 H 0.000000 12 H 2.518063 0.000000 13 H 4.310999 2.507090 0.000000 14 H 4.885954 4.308346 2.511356 0.000000 15 C 2.973522 4.507307 5.096397 4.460193 0.000000 16 C 2.557879 3.269783 3.777250 3.676100 1.488776 17 C 3.673742 3.768854 3.268048 2.574789 2.333116 18 C 4.478642 5.098053 4.497228 2.974571 2.278549 19 O 4.136168 5.427760 5.418437 4.117095 1.408339 20 O 3.124968 5.135927 6.116150 5.594319 1.220278 21 O 5.622125 6.118903 5.123428 3.135622 3.403058 22 H 2.471647 2.880863 3.895510 4.415086 2.252323 23 H 4.398255 3.868106 2.883699 2.524870 3.349917 16 17 18 19 20 16 C 0.000000 17 C 1.416254 0.000000 18 C 2.332554 1.487893 0.000000 19 O 2.361504 2.361449 1.408780 0.000000 20 O 2.502995 3.541930 3.405030 2.232025 0.000000 21 O 3.540007 2.501269 1.218818 2.230364 4.432748 22 H 1.092738 2.241273 3.349896 3.344823 2.936469 23 H 2.237156 1.092727 2.253690 3.346301 4.537826 21 22 23 21 O 0.000000 22 H 4.535827 0.000000 23 H 2.937754 2.697275 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 -2.318850 -0.650661 -0.685962 2 6 0 -1.397921 -1.340919 0.099715 3 6 0 -1.004182 -0.782500 1.423112 4 6 0 -0.951728 0.737212 1.449634 5 6 0 -1.359615 1.369420 0.164232 6 6 0 -2.298354 0.745337 -0.649665 7 1 0 -1.642587 1.119746 2.251885 8 1 0 0.079902 1.078477 1.737634 9 1 0 -1.761214 -1.140680 2.175625 10 1 0 -0.013409 -1.205367 1.743190 11 1 0 -1.262218 -2.428210 -0.019322 12 1 0 -2.934393 -1.179013 -1.427861 13 1 0 -2.895343 1.327030 -1.366834 14 1 0 -1.189862 2.455974 0.090468 15 6 0 1.413609 -1.150372 -0.240479 16 6 0 0.282502 -0.696665 -1.095583 17 6 0 0.303412 0.719402 -1.085961 18 6 0 1.452024 1.127841 -0.232911 19 8 0 2.091617 -0.024314 0.265206 20 8 0 1.854784 -2.237266 0.095829 21 8 0 1.934826 2.194750 0.104915 22 1 0 -0.096752 -1.329431 -1.901717 23 1 0 -0.059319 1.367547 -1.887451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2229551 0.8756005 0.6719852 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 470.2759991689 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.009106 0.000628 -0.010397 Ang= 1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502255655155E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001026270 -0.000697373 0.000600724 2 6 0.001538744 0.000112735 0.001347484 3 6 0.000879638 0.000109523 -0.000414476 4 6 0.000318517 0.000841235 -0.000368553 5 6 0.001908703 0.003055333 -0.001350923 6 6 -0.002406106 -0.002458363 0.000845894 7 1 -0.000261851 -0.000211320 0.000312199 8 1 0.000074706 0.000397772 0.000010415 9 1 0.000162788 0.000015948 0.000120009 10 1 0.000184074 -0.000103357 -0.000138579 11 1 -0.000197562 -0.000229363 -0.000376771 12 1 -0.000134612 -0.000139366 -0.000165982 13 1 -0.000186045 0.000013695 0.000209843 14 1 -0.000079171 0.000023421 -0.000401486 15 6 -0.000883564 -0.000671814 0.000575359 16 6 -0.002852917 0.005267494 -0.000030425 17 6 0.003254980 -0.006305940 0.000766972 18 6 -0.001449605 -0.002929286 0.001078106 19 8 0.000589866 -0.000173069 0.000295093 20 8 0.000560717 -0.000632129 -0.000122493 21 8 -0.000497952 0.003926555 -0.000884075 22 1 -0.000122777 0.000296354 -0.001688069 23 1 0.000625698 0.000491314 -0.000220267 ------------------------------------------------------------------- Cartesian Forces: Max 0.006305940 RMS 0.001512714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004409588 RMS 0.000640394 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 16 17 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07662 0.00039 0.00570 0.00868 0.00955 Eigenvalues --- 0.01126 0.01439 0.01602 0.01922 0.01989 Eigenvalues --- 0.02313 0.02418 0.02837 0.03036 0.03558 Eigenvalues --- 0.03822 0.04034 0.04074 0.04223 0.04463 Eigenvalues --- 0.04663 0.04767 0.05331 0.06641 0.07695 Eigenvalues --- 0.08606 0.08790 0.09280 0.10544 0.11091 Eigenvalues --- 0.11230 0.11255 0.12324 0.12590 0.15151 Eigenvalues --- 0.15431 0.16388 0.18509 0.20110 0.27669 Eigenvalues --- 0.31940 0.32781 0.35555 0.38138 0.38471 Eigenvalues --- 0.39047 0.39205 0.40016 0.40432 0.40828 Eigenvalues --- 0.41539 0.41695 0.42606 0.44899 0.46667 Eigenvalues --- 0.49410 0.51441 0.54753 0.61791 0.64257 Eigenvalues --- 0.69783 0.89615 1.049671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D94 D83 1 0.56688 0.35860 0.24119 -0.17931 0.17091 D93 D55 D56 A45 D80 1 -0.16037 0.15929 0.14794 -0.13405 0.13245 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 -0.10754 0.00041 -0.07662 2 R2 -0.03714 0.07635 -0.00046 0.00039 3 R3 -0.00591 0.00426 0.00015 0.00570 4 R4 0.04998 -0.01612 0.00013 0.00868 5 R5 -0.00268 -0.00356 0.00082 0.00955 6 R6 -0.16904 0.35860 0.00011 0.01126 7 R7 0.19225 0.24119 0.00083 0.01439 8 R8 0.04647 0.00994 -0.00029 0.01602 9 R9 -0.00718 0.00875 0.00012 0.01922 10 R10 -0.00589 0.00157 0.00014 0.01989 11 R11 0.05105 -0.02346 0.00035 0.02313 12 R12 -0.00715 0.00926 -0.00022 0.02418 13 R13 -0.00596 0.00229 0.00014 0.02837 14 R14 0.05526 -0.12779 0.00013 0.03036 15 R15 -0.00270 -0.00006 -0.00013 0.03558 16 R16 -0.23177 0.56688 0.00005 0.03822 17 R17 -0.00596 0.00404 0.00019 0.04034 18 R18 0.03735 0.02828 -0.00010 0.04074 19 R19 -0.00767 -0.00717 -0.00020 0.04223 20 R20 -0.06708 -0.06400 0.00019 0.04463 21 R21 0.04825 -0.11333 -0.00026 0.04663 22 R22 -0.00007 -0.02301 0.00024 0.04767 23 R23 0.03776 0.01368 -0.00015 0.05331 24 R24 -0.00009 -0.02231 0.00003 0.06641 25 R25 -0.00758 0.00924 -0.00003 0.07695 26 R26 -0.07364 0.06534 0.00046 0.08606 27 A1 -0.01669 0.01980 -0.00013 0.08790 28 A2 0.00273 0.01512 0.00009 0.09280 29 A3 0.01716 -0.03742 -0.00022 0.10544 30 A4 -0.04819 0.02333 0.00020 0.11091 31 A5 -0.01363 0.00974 0.00019 0.11230 32 A6 0.07492 0.00154 -0.00031 0.11255 33 A7 0.08440 0.01678 -0.00021 0.12324 34 A8 -0.01148 0.00730 -0.00010 0.12590 35 A9 0.07562 -0.06284 -0.00059 0.15151 36 A10 0.05652 -0.09782 0.00003 0.15431 37 A11 0.02633 -0.03741 -0.00038 0.16388 38 A12 0.02886 -0.01567 -0.00213 0.18509 39 A13 -0.02911 0.02091 -0.00238 0.20110 40 A14 0.00490 -0.01663 -0.00263 0.27669 41 A15 0.00565 0.00988 -0.00041 0.31940 42 A16 0.00743 -0.02518 0.00064 0.32781 43 A17 0.01135 0.01607 -0.00340 0.35555 44 A18 0.00152 -0.00830 -0.00090 0.38138 45 A19 -0.02805 0.00556 -0.00134 0.38471 46 A20 0.00714 -0.01990 0.00003 0.39047 47 A21 0.01111 0.02355 0.00005 0.39205 48 A22 0.00379 -0.02421 -0.00042 0.40016 49 A23 0.00556 0.01501 0.00081 0.40432 50 A24 0.00231 -0.00198 -0.00036 0.40828 51 A25 -0.04781 0.04673 -0.00004 0.41539 52 A26 -0.00918 0.00772 0.00117 0.41695 53 A27 0.08777 -0.10741 0.00066 0.42606 54 A28 -0.01188 0.00797 0.00212 0.44899 55 A29 0.07996 -0.04535 0.00064 0.46667 56 A30 0.00932 -0.00865 0.00031 0.49410 57 A31 -0.01562 0.02217 0.00061 0.51441 58 A32 0.01668 -0.03730 0.00241 0.54753 59 A33 0.00248 0.01742 0.00279 0.61791 60 A34 -0.00454 -0.00496 0.00075 0.64257 61 A35 -0.00537 0.00259 -0.00036 0.69783 62 A36 0.00987 0.00232 0.00258 0.89615 63 A37 -0.00479 -0.03320 0.00273 1.04967 64 A38 -0.00498 -0.01434 0.000001000.00000 65 A39 0.18343 -0.03634 0.000001000.00000 66 A40 -0.00711 0.01168 0.000001000.00000 67 A41 -0.02967 0.00100 0.000001000.00000 68 A42 -0.05812 0.02884 0.000001000.00000 69 A43 0.00759 -0.01116 0.000001000.00000 70 A44 -0.01330 -0.01501 0.000001000.00000 71 A45 0.18204 -0.13405 0.000001000.00000 72 A46 -0.00933 0.01660 0.000001000.00000 73 A47 -0.05847 0.05981 0.000001000.00000 74 A48 -0.03005 0.00917 0.000001000.00000 75 A49 -0.00338 -0.00594 0.000001000.00000 76 A50 0.00382 0.01714 0.000001000.00000 77 A51 -0.00050 -0.01127 0.000001000.00000 78 A52 0.02434 -0.01708 0.000001000.00000 79 A53 -0.16474 0.07022 0.000001000.00000 80 D1 0.17524 -0.09836 0.000001000.00000 81 D2 -0.02236 0.01069 0.000001000.00000 82 D3 0.05219 -0.03063 0.000001000.00000 83 D4 0.06977 0.00010 0.000001000.00000 84 D5 0.19878 -0.11911 0.000001000.00000 85 D6 0.00118 -0.01006 0.000001000.00000 86 D7 0.07574 -0.05138 0.000001000.00000 87 D8 0.09331 -0.02065 0.000001000.00000 88 D9 -0.00112 -0.04594 0.000001000.00000 89 D10 0.02227 -0.02911 0.000001000.00000 90 D11 -0.02317 -0.03038 0.000001000.00000 91 D12 0.00022 -0.01356 0.000001000.00000 92 D13 -0.16058 0.11880 0.000001000.00000 93 D14 -0.16595 0.08867 0.000001000.00000 94 D15 -0.15849 0.07473 0.000001000.00000 95 D16 0.02752 0.01462 0.000001000.00000 96 D17 0.02215 -0.01550 0.000001000.00000 97 D18 0.02960 -0.02945 0.000001000.00000 98 D19 -0.04008 0.08932 0.000001000.00000 99 D20 -0.04544 0.05920 0.000001000.00000 100 D21 -0.03799 0.04525 0.000001000.00000 101 D22 -0.03674 0.08876 0.000001000.00000 102 D23 -0.04210 0.05864 0.000001000.00000 103 D24 -0.03465 0.04469 0.000001000.00000 104 D25 -0.02930 -0.00023 0.000001000.00000 105 D26 -0.01784 0.00554 0.000001000.00000 106 D27 -0.02404 -0.00866 0.000001000.00000 107 D28 -0.01016 -0.01407 0.000001000.00000 108 D29 0.00130 -0.00831 0.000001000.00000 109 D30 -0.00490 -0.02251 0.000001000.00000 110 D31 -0.02447 0.00442 0.000001000.00000 111 D32 -0.01301 0.01018 0.000001000.00000 112 D33 -0.01921 -0.00401 0.000001000.00000 113 D34 0.01266 -0.00351 0.000001000.00000 114 D35 -0.01212 -0.01489 0.000001000.00000 115 D36 -0.02998 0.00599 0.000001000.00000 116 D37 -0.00488 -0.00049 0.000001000.00000 117 D38 -0.01349 -0.04178 0.000001000.00000 118 D39 -0.00032 -0.04222 0.000001000.00000 119 D40 0.00261 0.02466 0.000001000.00000 120 D41 -0.00600 -0.01662 0.000001000.00000 121 D42 0.00717 -0.01707 0.000001000.00000 122 D43 -0.00998 0.04008 0.000001000.00000 123 D44 -0.01859 -0.00121 0.000001000.00000 124 D45 -0.00542 -0.00165 0.000001000.00000 125 D46 0.16732 -0.13148 0.000001000.00000 126 D47 -0.02343 0.04074 0.000001000.00000 127 D48 0.03153 -0.02436 0.000001000.00000 128 D49 0.17346 -0.09291 0.000001000.00000 129 D50 -0.01730 0.07931 0.000001000.00000 130 D51 0.03766 0.01421 0.000001000.00000 131 D52 0.16570 -0.08501 0.000001000.00000 132 D53 -0.02505 0.08721 0.000001000.00000 133 D54 0.02991 0.02211 0.000001000.00000 134 D55 -0.17685 0.15929 0.000001000.00000 135 D56 -0.20179 0.14794 0.000001000.00000 136 D57 0.02299 -0.02170 0.000001000.00000 137 D58 -0.00195 -0.03305 0.000001000.00000 138 D59 -0.03465 0.01473 0.000001000.00000 139 D60 -0.05958 0.00339 0.000001000.00000 140 D61 -0.00962 0.04874 0.000001000.00000 141 D62 0.00347 0.04008 0.000001000.00000 142 D63 -0.00211 0.05988 0.000001000.00000 143 D64 0.00895 0.02676 0.000001000.00000 144 D65 0.02203 0.01810 0.000001000.00000 145 D66 0.01645 0.03791 0.000001000.00000 146 D67 0.00452 0.02848 0.000001000.00000 147 D68 0.01760 0.01982 0.000001000.00000 148 D69 0.01202 0.03963 0.000001000.00000 149 D70 0.01046 0.00814 0.000001000.00000 150 D71 0.00076 -0.01716 0.000001000.00000 151 D72 -0.19730 0.07119 0.000001000.00000 152 D73 0.04153 0.04702 0.000001000.00000 153 D74 0.03183 0.02173 0.000001000.00000 154 D75 -0.16623 0.11008 0.000001000.00000 155 D76 -0.00208 0.02927 0.000001000.00000 156 D77 -0.02664 -0.00145 0.000001000.00000 157 D78 0.00571 -0.02508 0.000001000.00000 158 D79 -0.00992 -0.03969 0.000001000.00000 159 D80 -0.21268 0.13245 0.000001000.00000 160 D81 0.01627 0.01338 0.000001000.00000 161 D82 0.00063 -0.00123 0.000001000.00000 162 D83 -0.20213 0.17091 0.000001000.00000 163 D84 0.21720 -0.07120 0.000001000.00000 164 D85 0.20156 -0.08581 0.000001000.00000 165 D86 -0.00120 0.08632 0.000001000.00000 166 D87 0.10186 -0.06040 0.000001000.00000 167 D88 -0.12042 0.03904 0.000001000.00000 168 D89 -0.00178 0.00629 0.000001000.00000 169 D90 -0.01789 -0.01265 0.000001000.00000 170 D91 -0.00188 0.01921 0.000001000.00000 171 D92 -0.01799 0.00027 0.000001000.00000 172 D93 0.19943 -0.16037 0.000001000.00000 173 D94 0.18332 -0.17931 0.000001000.00000 174 D95 0.00254 -0.03022 0.000001000.00000 175 D96 0.01523 -0.01537 0.000001000.00000 RFO step: Lambda0=2.151242488D-06 Lambda=-5.47727685D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03919158 RMS(Int)= 0.00094377 Iteration 2 RMS(Cart)= 0.00112301 RMS(Int)= 0.00023187 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00023187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 0.00128 0.00000 0.00472 0.00486 2.63820 R2 2.63923 -0.00031 0.00000 0.00143 0.00162 2.64085 R3 2.07738 0.00015 0.00000 0.00050 0.00050 2.07788 R4 2.81451 0.00110 0.00000 0.00290 0.00284 2.81735 R5 2.08281 0.00014 0.00000 0.00014 0.00014 2.08294 R6 4.08269 0.00029 0.00000 0.02806 0.02787 4.11057 R7 4.51123 0.00079 0.00000 0.03665 0.03669 4.54791 R8 2.87399 0.00087 0.00000 0.00321 0.00306 2.87705 R9 2.12766 0.00017 0.00000 -0.00081 -0.00081 2.12685 R10 2.12365 0.00023 0.00000 0.00142 0.00142 2.12507 R11 2.81456 0.00046 0.00000 0.00370 0.00364 2.81820 R12 2.12729 0.00014 0.00000 -0.00004 -0.00004 2.12725 R13 2.12430 0.00025 0.00000 0.00037 0.00037 2.12467 R14 2.62742 0.00325 0.00000 0.01721 0.01725 2.64467 R15 2.08287 0.00015 0.00000 -0.00011 -0.00011 2.08276 R16 4.11907 -0.00012 0.00000 -0.04152 -0.04144 4.07762 R17 2.07792 0.00021 0.00000 -0.00061 -0.00061 2.07731 R18 2.81338 -0.00061 0.00000 -0.00328 -0.00326 2.81012 R19 2.66137 0.00005 0.00000 0.00524 0.00522 2.66660 R20 2.30599 0.00083 0.00000 -0.00025 -0.00025 2.30574 R21 2.67633 -0.00441 0.00000 -0.02627 -0.02628 2.65005 R22 2.06498 -0.00024 0.00000 -0.00232 -0.00224 2.06274 R23 2.81171 -0.00057 0.00000 0.00146 0.00146 2.81317 R24 2.06495 -0.00055 0.00000 0.00169 0.00169 2.06664 R25 2.66221 0.00051 0.00000 0.00314 0.00311 2.66532 R26 2.30323 0.00404 0.00000 0.00467 0.00467 2.30790 A1 2.06096 -0.00012 0.00000 0.00150 0.00122 2.06218 A2 2.10887 0.00009 0.00000 -0.00292 -0.00284 2.10603 A3 2.10153 -0.00001 0.00000 -0.00123 -0.00118 2.10036 A4 2.08286 0.00068 0.00000 0.01595 0.01550 2.09835 A5 2.10497 -0.00056 0.00000 -0.00756 -0.00748 2.09749 A6 1.62521 0.00003 0.00000 -0.01444 -0.01434 1.61087 A7 1.45567 -0.00010 0.00000 -0.02576 -0.02551 1.43017 A8 2.01893 0.00001 0.00000 -0.00100 -0.00078 2.01816 A9 1.74586 -0.00048 0.00000 -0.01251 -0.01259 1.73327 A10 2.21312 -0.00064 0.00000 -0.01489 -0.01509 2.19804 A11 1.70990 0.00011 0.00000 0.00914 0.00920 1.71910 A12 1.41729 0.00015 0.00000 0.02010 0.02010 1.43739 A13 1.98151 -0.00020 0.00000 -0.00032 -0.00174 1.97978 A14 1.87219 0.00000 0.00000 0.00654 0.00700 1.87919 A15 1.92311 0.00010 0.00000 -0.00214 -0.00179 1.92132 A16 1.90649 0.00023 0.00000 0.00572 0.00615 1.91264 A17 1.91838 -0.00005 0.00000 -0.00481 -0.00439 1.91399 A18 1.85743 -0.00006 0.00000 -0.00491 -0.00512 1.85230 A19 1.98194 -0.00029 0.00000 0.00013 -0.00130 1.98064 A20 1.90797 0.00022 0.00000 0.00130 0.00179 1.90977 A21 1.91715 0.00006 0.00000 0.00000 0.00034 1.91749 A22 1.87836 0.00000 0.00000 -0.00480 -0.00445 1.87391 A23 1.92151 0.00005 0.00000 -0.00190 -0.00137 1.92015 A24 1.85195 -0.00001 0.00000 0.00560 0.00538 1.85734 A25 2.09391 0.00051 0.00000 -0.00896 -0.00947 2.08443 A26 2.01975 -0.00007 0.00000 0.00135 0.00148 2.02123 A27 1.73095 -0.00035 0.00000 0.02408 0.02407 1.75502 A28 2.10284 -0.00036 0.00000 -0.00096 -0.00086 2.10198 A29 1.61633 -0.00026 0.00000 0.00002 0.00008 1.61641 A30 1.70933 0.00038 0.00000 -0.00184 -0.00183 1.70749 A31 2.06438 -0.00057 0.00000 -0.00662 -0.00696 2.05742 A32 2.09885 0.00020 0.00000 0.00549 0.00568 2.10453 A33 2.10704 0.00033 0.00000 0.00156 0.00171 2.10875 A34 1.90533 -0.00027 0.00000 -0.00505 -0.00506 1.90027 A35 2.35240 -0.00007 0.00000 0.00262 0.00262 2.35501 A36 2.02546 0.00034 0.00000 0.00244 0.00243 2.02789 A37 1.75411 -0.00071 0.00000 -0.00629 -0.00614 1.74798 A38 1.88167 0.00027 0.00000 -0.01085 -0.01112 1.87054 A39 1.53631 0.00034 0.00000 0.00679 0.00688 1.54319 A40 1.86460 0.00070 0.00000 0.00673 0.00668 1.87127 A41 2.10707 -0.00048 0.00000 -0.00238 -0.00246 2.10462 A42 2.20077 -0.00026 0.00000 -0.00004 0.00007 2.20084 A43 1.86586 0.00089 0.00000 0.01895 0.01858 1.88444 A44 1.75004 -0.00113 0.00000 -0.00307 -0.00301 1.74703 A45 1.56134 -0.00002 0.00000 0.01483 0.01497 1.57632 A46 1.86478 0.00080 0.00000 0.00518 0.00510 1.86988 A47 2.19344 -0.00009 0.00000 -0.00236 -0.00274 2.19069 A48 2.11059 -0.00067 0.00000 -0.01992 -0.02003 2.09056 A49 1.90572 -0.00048 0.00000 -0.00554 -0.00560 1.90012 A50 2.35322 -0.00008 0.00000 -0.00007 -0.00010 2.35313 A51 2.02424 0.00056 0.00000 0.00568 0.00565 2.02989 A52 1.88429 -0.00075 0.00000 -0.00109 -0.00114 1.88315 A53 1.13013 -0.00020 0.00000 -0.00215 -0.00229 1.12785 D1 0.60541 0.00000 0.00000 -0.01265 -0.01294 0.59247 D2 -2.96377 0.00035 0.00000 0.00683 0.00670 -2.95706 D3 -1.19819 0.00041 0.00000 0.00741 0.00755 -1.19064 D4 -1.64281 0.00061 0.00000 0.01636 0.01652 -1.62628 D5 -2.70016 -0.00032 0.00000 -0.03099 -0.03123 -2.73138 D6 0.01385 0.00003 0.00000 -0.01151 -0.01158 0.00227 D7 1.77943 0.00009 0.00000 -0.01093 -0.01074 1.76869 D8 1.33481 0.00030 0.00000 -0.00198 -0.00176 1.33305 D9 0.00289 0.00006 0.00000 -0.01256 -0.01248 -0.00960 D10 2.97372 -0.00020 0.00000 -0.00962 -0.00950 2.96423 D11 -2.97545 0.00037 0.00000 0.00587 0.00590 -2.96954 D12 -0.00461 0.00011 0.00000 0.00881 0.00889 0.00428 D13 -0.60368 -0.00015 0.00000 0.07222 0.07231 -0.53137 D14 1.50421 0.00001 0.00000 0.08373 0.08384 1.58804 D15 -2.76399 -0.00001 0.00000 0.08043 0.08071 -2.68328 D16 2.94508 -0.00034 0.00000 0.05550 0.05535 3.00044 D17 -1.23021 -0.00018 0.00000 0.06701 0.06688 -1.16333 D18 0.78478 -0.00020 0.00000 0.06371 0.06375 0.84853 D19 1.13061 -0.00021 0.00000 0.05205 0.05179 1.18240 D20 -3.04468 -0.00006 0.00000 0.06355 0.06331 -2.98137 D21 -1.02969 -0.00008 0.00000 0.06025 0.06018 -0.96951 D22 1.22595 -0.00017 0.00000 0.03741 0.03734 1.26328 D23 -2.94935 -0.00001 0.00000 0.04892 0.04887 -2.90049 D24 -0.93436 -0.00003 0.00000 0.04562 0.04574 -0.88862 D25 2.96768 0.00089 0.00000 0.03489 0.03490 3.00258 D26 1.01904 0.00033 0.00000 0.03367 0.03368 1.05272 D27 -1.20538 0.00042 0.00000 0.03335 0.03329 -1.17210 D28 0.86408 0.00027 0.00000 0.02400 0.02422 0.88830 D29 -1.08456 -0.00029 0.00000 0.02278 0.02299 -1.06157 D30 2.97420 -0.00020 0.00000 0.02246 0.02260 2.99680 D31 -1.19495 0.00035 0.00000 0.02569 0.02575 -1.16920 D32 3.13959 -0.00021 0.00000 0.02447 0.02453 -3.11907 D33 0.91517 -0.00012 0.00000 0.02415 0.02413 0.93930 D34 1.92244 0.00041 0.00000 0.02452 0.02472 1.94716 D35 -0.20636 -0.00017 0.00000 0.02969 0.02958 -0.17678 D36 -2.22365 -0.00017 0.00000 0.01855 0.01848 -2.20517 D37 0.04236 -0.00010 0.00000 -0.09940 -0.09925 -0.05688 D38 2.14001 -0.00014 0.00000 -0.10450 -0.10450 2.03551 D39 -2.11778 0.00001 0.00000 -0.09701 -0.09677 -2.21456 D40 -2.04610 -0.00012 0.00000 -0.11150 -0.11135 -2.15745 D41 0.05154 -0.00017 0.00000 -0.11660 -0.11660 -0.06506 D42 2.07694 -0.00002 0.00000 -0.10911 -0.10888 1.96806 D43 2.20524 -0.00015 0.00000 -0.10614 -0.10620 2.09904 D44 -1.98030 -0.00020 0.00000 -0.11125 -0.11145 -2.09176 D45 0.04509 -0.00005 0.00000 -0.10375 -0.10373 -0.05863 D46 0.53855 0.00010 0.00000 0.07798 0.07799 0.61654 D47 -2.98521 0.00026 0.00000 0.05443 0.05453 -2.93068 D48 -1.17916 0.00049 0.00000 0.06557 0.06586 -1.11331 D49 -1.57577 0.00002 0.00000 0.07962 0.07965 -1.49612 D50 1.18365 0.00017 0.00000 0.05607 0.05619 1.23984 D51 2.98970 0.00041 0.00000 0.06721 0.06752 3.05722 D52 2.69632 0.00000 0.00000 0.07662 0.07644 2.77276 D53 -0.82744 0.00016 0.00000 0.05307 0.05298 -0.77446 D54 0.97861 0.00039 0.00000 0.06421 0.06431 1.04292 D55 -0.58854 -0.00016 0.00000 -0.01781 -0.01759 -0.60613 D56 2.72465 0.00011 0.00000 -0.02116 -0.02099 2.70366 D57 2.95355 -0.00040 0.00000 0.00647 0.00658 2.96012 D58 -0.01646 -0.00013 0.00000 0.00312 0.00318 -0.01328 D59 1.19441 -0.00063 0.00000 0.00877 0.00881 1.20322 D60 -1.77559 -0.00036 0.00000 0.00542 0.00541 -1.77018 D61 1.06106 0.00020 0.00000 0.01811 0.01775 1.07881 D62 -0.88106 -0.00051 0.00000 0.00774 0.00750 -0.87356 D63 -2.99945 0.00029 0.00000 0.02533 0.02516 -2.97430 D64 -1.04951 -0.00022 0.00000 0.02367 0.02370 -1.02581 D65 -2.99163 -0.00092 0.00000 0.01330 0.01345 -2.97818 D66 1.17317 -0.00013 0.00000 0.03089 0.03110 1.20427 D67 3.11710 0.00014 0.00000 0.02490 0.02481 -3.14128 D68 1.17498 -0.00056 0.00000 0.01453 0.01456 1.18954 D69 -0.94341 0.00023 0.00000 0.03211 0.03221 -0.91120 D70 -1.96229 -0.00008 0.00000 0.02176 0.02193 -1.94036 D71 -0.00049 0.00016 0.00000 0.00953 0.00942 0.00894 D72 2.68064 0.00006 0.00000 0.01808 0.01807 2.69871 D73 1.18086 -0.00013 0.00000 0.01358 0.01378 1.19464 D74 -3.14052 0.00011 0.00000 0.00136 0.00127 -3.13924 D75 -0.45939 0.00001 0.00000 0.00990 0.00992 -0.44947 D76 -0.00607 -0.00024 0.00000 0.00431 0.00449 -0.00157 D77 3.13429 -0.00021 0.00000 0.01077 0.01093 -3.13797 D78 0.01748 0.00018 0.00000 -0.03375 -0.03385 -0.01637 D79 1.87906 -0.00039 0.00000 -0.02737 -0.02740 1.85166 D80 -1.76084 -0.00046 0.00000 -0.06729 -0.06729 -1.82813 D81 -1.85513 0.00057 0.00000 -0.02502 -0.02511 -1.88024 D82 0.00645 0.00000 0.00000 -0.01864 -0.01866 -0.01221 D83 2.64974 -0.00007 0.00000 -0.05856 -0.05856 2.59118 D84 1.77885 0.00073 0.00000 -0.03352 -0.03367 1.74518 D85 -2.64275 0.00015 0.00000 -0.02714 -0.02722 -2.66997 D86 0.00053 0.00009 0.00000 -0.06706 -0.06711 -0.06658 D87 1.76367 -0.00067 0.00000 -0.00346 -0.00325 1.76043 D88 -1.93224 -0.00054 0.00000 0.00849 0.00873 -1.92351 D89 1.93253 0.00063 0.00000 0.04314 0.04280 1.97533 D90 -1.21439 0.00067 0.00000 0.06051 0.06031 -1.15408 D91 -0.01044 -0.00014 0.00000 0.02207 0.02210 0.01166 D92 3.12583 -0.00011 0.00000 0.03943 0.03960 -3.11775 D93 -2.68235 -0.00025 0.00000 0.05411 0.05387 -2.62848 D94 0.45392 -0.00022 0.00000 0.07148 0.07138 0.52529 D95 0.01013 0.00023 0.00000 -0.01612 -0.01614 -0.00600 D96 -3.12726 0.00021 0.00000 -0.02981 -0.02998 3.12595 Item Value Threshold Converged? Maximum Force 0.004410 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.163062 0.001800 NO RMS Displacement 0.039214 0.001200 NO Predicted change in Energy=-3.418488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602437 1.171252 0.412929 2 6 0 -0.257118 1.148192 0.040614 3 6 0 0.604976 2.343228 0.267341 4 6 0 -0.155370 3.660372 0.197223 5 6 0 -1.594096 3.497697 -0.160074 6 6 0 -2.295919 2.379699 0.304816 7 1 0 -0.113739 4.170440 1.199858 8 1 0 0.346507 4.352827 -0.532662 9 1 0 1.079062 2.234839 1.282326 10 1 0 1.451258 2.354950 -0.473103 11 1 0 0.274965 0.187612 -0.054889 12 1 0 -2.144131 0.236265 0.616427 13 1 0 -3.388090 2.410488 0.425621 14 1 0 -2.130578 4.423545 -0.424125 15 6 0 0.621532 1.662732 -2.613884 16 6 0 -0.741984 1.457017 -2.057268 17 6 0 -1.417434 2.682466 -2.150106 18 6 0 -0.469733 3.661320 -2.749965 19 8 0 0.750227 3.007587 -3.021328 20 8 0 1.601167 0.954170 -2.778235 21 8 0 -0.521451 4.848846 -3.030416 22 1 0 -1.201716 0.467033 -2.065503 23 1 0 -2.493467 2.804895 -2.302328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396078 0.000000 3 C 2.503477 1.490879 0.000000 4 C 2.887257 2.519112 1.522469 0.000000 5 C 2.395986 2.710712 2.520198 1.491327 0.000000 6 C 1.397480 2.396481 2.901366 2.496727 1.399499 7 H 3.439566 3.240121 2.173671 1.125691 2.119777 8 H 3.849019 3.310996 2.178371 1.124325 2.153140 9 H 3.012891 2.123212 1.125478 2.175642 3.289545 10 H 3.392824 2.153769 1.124539 2.175941 3.267727 11 H 2.170493 1.102247 2.204409 3.508392 3.802778 12 H 1.099565 2.173474 3.481198 3.981885 3.397415 13 H 2.173573 3.397735 3.996768 3.473450 2.177952 14 H 3.399559 3.801811 3.505581 2.206796 1.102148 15 C 3.788032 2.843086 2.960542 3.535034 3.781176 16 C 2.631333 2.175219 2.829042 3.206496 2.913729 17 C 2.981131 2.915405 3.170060 2.838848 2.157786 18 C 4.181788 3.761429 3.463596 2.963906 2.828162 19 O 4.549865 3.721234 3.358246 3.406655 3.731331 20 O 4.527000 3.381831 3.492480 4.388884 4.851186 21 O 5.152655 4.816216 4.292105 3.458921 3.348886 22 H 2.607513 2.406652 3.496628 4.051195 3.601326 23 H 3.291709 3.638035 4.051751 3.527930 2.424479 6 7 8 9 10 6 C 0.000000 7 H 2.961378 0.000000 8 H 3.402502 1.801865 0.000000 9 H 3.516676 2.275110 2.883868 0.000000 10 H 3.827154 2.923015 2.283755 1.798468 0.000000 11 H 3.397658 4.193853 4.193138 2.574074 2.501185 12 H 2.171279 4.465492 4.946693 3.850545 4.313088 13 H 1.099263 3.797137 4.317199 4.551950 4.922406 14 H 2.176235 2.601734 2.480470 4.243135 4.136548 15 C 4.188600 4.623186 3.412292 3.964479 2.398032 16 C 2.974138 4.285583 3.448906 3.882539 2.850645 17 C 2.624890 3.890495 2.918514 4.267840 3.339013 18 C 3.782750 3.998379 2.461882 4.548954 3.252831 19 O 4.553732 4.462855 2.857642 4.384827 2.722284 20 O 5.169586 5.395417 4.262352 4.289623 2.701535 21 O 4.513224 4.303682 2.690383 5.290975 4.080557 22 H 3.236354 5.055838 4.454884 4.419847 3.624671 23 H 2.648966 4.448947 3.686905 5.092905 4.371427 11 12 13 14 15 11 H 0.000000 12 H 2.510987 0.000000 13 H 4.311616 2.512187 0.000000 14 H 4.885294 4.314655 2.521072 0.000000 15 C 2.973978 4.485377 5.086727 4.471156 0.000000 16 C 2.579747 3.256516 3.751762 3.660005 1.487049 17 C 3.671301 3.763734 3.254508 2.553221 2.326442 18 C 4.459222 5.085981 4.490627 2.957858 2.281169 19 O 4.120424 5.412097 5.418823 4.129095 1.411102 20 O 3.124586 5.105524 6.105591 5.612871 1.220146 21 O 5.587052 6.099874 5.109540 3.092397 3.410460 22 H 2.510225 2.852043 3.842258 4.383023 2.248255 23 H 4.423276 3.903721 2.897864 2.505866 3.332390 16 17 18 19 20 16 C 0.000000 17 C 1.402347 0.000000 18 C 2.326564 1.488665 0.000000 19 O 2.358044 2.358704 1.410427 0.000000 20 O 2.502600 3.534616 3.408532 2.236005 0.000000 21 O 3.535556 2.504183 1.221289 2.237740 4.442703 22 H 1.091554 2.227518 3.347799 3.343366 2.932822 23 H 2.223628 1.093621 2.242619 3.328602 4.518595 21 22 23 21 O 0.000000 22 H 4.538073 0.000000 23 H 2.932011 2.681475 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 -2.292017 -0.752527 -0.652705 2 6 0 -1.348795 -1.371556 0.169590 3 6 0 -0.943364 -0.737139 1.456393 4 6 0 -1.010732 0.783598 1.429332 5 6 0 -1.394253 1.337856 0.099007 6 6 0 -2.313841 0.644119 -0.695779 7 1 0 -1.776732 1.137659 2.174359 8 1 0 -0.025666 1.215535 1.756722 9 1 0 -1.624885 -1.130726 2.260955 10 1 0 0.094720 -1.064970 1.738344 11 1 0 -1.182522 -2.459022 0.100908 12 1 0 -2.878958 -1.339713 -1.373646 13 1 0 -2.919712 1.171086 -1.446515 14 1 0 -1.255758 2.424067 -0.026268 15 6 0 1.454468 -1.125854 -0.235975 16 6 0 0.303627 -0.714006 -1.082889 17 6 0 0.279765 0.688062 -1.097434 18 6 0 1.407004 1.154805 -0.244435 19 8 0 2.097114 0.030598 0.254775 20 8 0 1.930835 -2.194519 0.110126 21 8 0 1.828860 2.247007 0.102952 22 1 0 -0.070539 -1.371788 -1.869535 23 1 0 -0.065591 1.309028 -1.928781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189421 0.8787460 0.6741226 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 470.3492347154 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 0.013688 0.000251 -0.016141 Ang= 2.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500964723695E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000594653 0.002051992 -0.001076136 2 6 -0.000721007 0.000917217 0.001356042 3 6 -0.001200790 -0.000165607 -0.000739979 4 6 -0.000748082 -0.000612231 -0.001220439 5 6 -0.001484839 -0.003602378 0.001792897 6 6 0.003621088 0.001793724 -0.000915874 7 1 0.000003910 -0.000189942 0.000077029 8 1 -0.000115899 -0.000090562 -0.000023053 9 1 -0.000616701 0.000254355 0.000281034 10 1 0.000258514 -0.000374163 0.000325202 11 1 -0.000016352 -0.000009182 -0.000744676 12 1 0.000208138 0.000110367 0.000526114 13 1 0.000231255 0.000038862 0.000035783 14 1 -0.000056094 -0.000162129 -0.000157684 15 6 0.000255161 0.001339153 0.000483068 16 6 0.004085886 -0.008290936 0.001971408 17 6 -0.005877829 0.007943548 -0.001413915 18 6 0.001756834 0.001603049 0.000178499 19 8 -0.000216591 0.000387720 0.000421655 20 8 0.000276159 -0.000089381 -0.000567776 21 8 0.000325861 -0.002346401 -0.000248562 22 1 -0.000277547 -0.000973041 -0.001384262 23 1 -0.000285729 0.000465967 0.001043625 ------------------------------------------------------------------- Cartesian Forces: Max 0.008290936 RMS 0.001935025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006687394 RMS 0.000782480 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 24 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 --- -0.08078 0.00107 0.00295 0.00909 0.00942 Eigenvalues --- 0.01129 0.01428 0.01561 0.01907 0.01988 Eigenvalues --- 0.02319 0.02404 0.02811 0.03011 0.03555 Eigenvalues --- 0.03829 0.04039 0.04068 0.04207 0.04459 Eigenvalues --- 0.04674 0.04769 0.05307 0.06637 0.07688 Eigenvalues --- 0.08665 0.08794 0.09277 0.10526 0.11069 Eigenvalues --- 0.11216 0.11257 0.12322 0.12615 0.15130 Eigenvalues --- 0.15456 0.16329 0.18612 0.20181 0.27701 Eigenvalues --- 0.31927 0.32771 0.35705 0.38142 0.38499 Eigenvalues --- 0.39048 0.39205 0.40009 0.40436 0.40828 Eigenvalues --- 0.41539 0.41677 0.42627 0.44916 0.46659 Eigenvalues --- 0.49427 0.51436 0.54661 0.61830 0.64235 Eigenvalues --- 0.69778 0.90487 1.053361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D94 D83 1 0.56758 0.35622 0.24993 -0.17563 0.17059 D55 D93 D56 A45 D46 1 0.16042 -0.15812 0.14953 -0.13622 -0.13587 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05376 -0.10695 -0.00065 -0.08078 2 R2 -0.03759 0.07677 0.00019 0.00107 3 R3 -0.00617 0.00441 -0.00024 0.00295 4 R4 0.05047 -0.01527 -0.00009 0.00909 5 R5 -0.00289 -0.00355 0.00158 0.00942 6 R6 -0.17539 0.35622 -0.00010 0.01129 7 R7 0.18348 0.24993 0.00019 0.01428 8 R8 0.04594 0.01105 -0.00034 0.01561 9 R9 -0.00744 0.00872 0.00007 0.01907 10 R10 -0.00639 0.00179 0.00015 0.01988 11 R11 0.04982 -0.02275 -0.00008 0.02319 12 R12 -0.00750 0.00946 0.00031 0.02404 13 R13 -0.00634 0.00257 0.00025 0.02811 14 R14 0.05337 -0.12428 0.00031 0.03011 15 R15 -0.00288 0.00002 -0.00009 0.03555 16 R16 -0.23130 0.56758 0.00002 0.03829 17 R17 -0.00610 0.00399 -0.00008 0.04039 18 R18 0.03747 0.02853 0.00011 0.04068 19 R19 -0.00864 -0.00748 0.00020 0.04207 20 R20 -0.06664 -0.06755 -0.00011 0.04459 21 R21 0.05215 -0.11904 0.00008 0.04674 22 R22 0.00021 -0.02318 -0.00016 0.04769 23 R23 0.03764 0.01356 0.00018 0.05307 24 R24 -0.00041 -0.02295 0.00021 0.06637 25 R25 -0.00809 0.01093 -0.00015 0.07688 26 R26 -0.07371 0.06523 -0.00122 0.08665 27 A1 -0.01635 0.02031 0.00034 0.08794 28 A2 0.00314 0.01421 -0.00015 0.09277 29 A3 0.01724 -0.03750 0.00020 0.10526 30 A4 -0.04760 0.02198 -0.00024 0.11069 31 A5 -0.01209 0.00745 -0.00030 0.11216 32 A6 0.07603 0.00365 0.00027 0.11257 33 A7 0.08730 0.02224 -0.00001 0.12322 34 A8 -0.01101 0.00750 0.00007 0.12615 35 A9 0.07635 -0.06386 0.00093 0.15130 36 A10 0.05793 -0.09954 0.00032 0.15456 37 A11 0.02599 -0.03444 -0.00081 0.16329 38 A12 0.02686 -0.01600 0.00300 0.18612 39 A13 -0.02820 0.01900 0.00424 0.20181 40 A14 0.00444 -0.01642 0.00249 0.27701 41 A15 0.00507 0.01165 0.00082 0.31927 42 A16 0.00621 -0.02296 -0.00056 0.32771 43 A17 0.01201 0.01515 0.00516 0.35705 44 A18 0.00229 -0.00922 0.00123 0.38142 45 A19 -0.02869 0.00771 0.00184 0.38499 46 A20 0.00746 -0.02105 -0.00006 0.39048 47 A21 0.01083 0.02377 0.00001 0.39205 48 A22 0.00417 -0.02420 0.00045 0.40009 49 A23 0.00630 0.01411 -0.00078 0.40436 50 A24 0.00163 -0.00252 0.00069 0.40828 51 A25 -0.04969 0.05039 -0.00001 0.41539 52 A26 -0.01068 0.00867 -0.00061 0.41677 53 A27 0.08522 -0.11046 -0.00159 0.42627 54 A28 -0.01252 0.00836 -0.00240 0.44916 55 A29 0.08105 -0.04732 -0.00109 0.46659 56 A30 0.01047 -0.00660 -0.00001 0.49427 57 A31 -0.01553 0.02084 0.00013 0.51436 58 A32 0.01666 -0.03665 -0.00160 0.54661 59 A33 0.00241 0.01798 -0.00399 0.61830 60 A34 -0.00401 -0.00505 -0.00056 0.64235 61 A35 -0.00598 0.00051 -0.00001 0.69778 62 A36 0.01015 0.00475 -0.00200 0.90487 63 A37 -0.00322 -0.03069 -0.00051 1.05336 64 A38 -0.00316 -0.01631 0.000001000.00000 65 A39 0.18228 -0.03093 0.000001000.00000 66 A40 -0.00761 0.01213 0.000001000.00000 67 A41 -0.02893 -0.00661 0.000001000.00000 68 A42 -0.05738 0.03184 0.000001000.00000 69 A43 0.00559 -0.00823 0.000001000.00000 70 A44 -0.01093 -0.01392 0.000001000.00000 71 A45 0.18098 -0.13622 0.000001000.00000 72 A46 -0.01067 0.01814 0.000001000.00000 73 A47 -0.06322 0.06331 0.000001000.00000 74 A48 -0.02958 0.00855 0.000001000.00000 75 A49 -0.00233 -0.00731 0.000001000.00000 76 A50 0.00320 0.01863 0.000001000.00000 77 A51 -0.00070 -0.01116 0.000001000.00000 78 A52 0.02466 -0.01794 0.000001000.00000 79 A53 -0.16437 0.06503 0.000001000.00000 80 D1 0.17813 -0.09859 0.000001000.00000 81 D2 -0.02331 0.00705 0.000001000.00000 82 D3 0.05082 -0.02979 0.000001000.00000 83 D4 0.06747 -0.00009 0.000001000.00000 84 D5 0.20485 -0.12094 0.000001000.00000 85 D6 0.00341 -0.01530 0.000001000.00000 86 D7 0.07753 -0.05214 0.000001000.00000 87 D8 0.09419 -0.02244 0.000001000.00000 88 D9 0.00130 -0.04698 0.000001000.00000 89 D10 0.02503 -0.03063 0.000001000.00000 90 D11 -0.02381 -0.03029 0.000001000.00000 91 D12 -0.00009 -0.01393 0.000001000.00000 92 D13 -0.17001 0.11641 0.000001000.00000 93 D14 -0.17705 0.08799 0.000001000.00000 94 D15 -0.16920 0.07405 0.000001000.00000 95 D16 0.02242 0.01557 0.000001000.00000 96 D17 0.01538 -0.01284 0.000001000.00000 97 D18 0.02323 -0.02678 0.000001000.00000 98 D19 -0.04513 0.08712 0.000001000.00000 99 D20 -0.05217 0.05870 0.000001000.00000 100 D21 -0.04432 0.04476 0.000001000.00000 101 D22 -0.04081 0.09203 0.000001000.00000 102 D23 -0.04785 0.06362 0.000001000.00000 103 D24 -0.04000 0.04968 0.000001000.00000 104 D25 -0.03326 -0.00020 0.000001000.00000 105 D26 -0.02265 0.00409 0.000001000.00000 106 D27 -0.02797 -0.01516 0.000001000.00000 107 D28 -0.01207 -0.01417 0.000001000.00000 108 D29 -0.00146 -0.00988 0.000001000.00000 109 D30 -0.00678 -0.02914 0.000001000.00000 110 D31 -0.02697 0.00343 0.000001000.00000 111 D32 -0.01635 0.00772 0.000001000.00000 112 D33 -0.02168 -0.01154 0.000001000.00000 113 D34 0.00917 -0.00782 0.000001000.00000 114 D35 -0.01357 -0.02468 0.000001000.00000 115 D36 -0.03172 -0.00156 0.000001000.00000 116 D37 0.00750 0.00407 0.000001000.00000 117 D38 -0.00077 -0.03647 0.000001000.00000 118 D39 0.01174 -0.03807 0.000001000.00000 119 D40 0.01620 0.02871 0.000001000.00000 120 D41 0.00793 -0.01183 0.000001000.00000 121 D42 0.02044 -0.01344 0.000001000.00000 122 D43 0.00302 0.04432 0.000001000.00000 123 D44 -0.00526 0.00378 0.000001000.00000 124 D45 0.00725 0.00217 0.000001000.00000 125 D46 0.15817 -0.13587 0.000001000.00000 126 D47 -0.03019 0.03754 0.000001000.00000 127 D48 0.02504 -0.02761 0.000001000.00000 128 D49 0.16387 -0.09741 0.000001000.00000 129 D50 -0.02449 0.07600 0.000001000.00000 130 D51 0.03074 0.01085 0.000001000.00000 131 D52 0.15637 -0.08839 0.000001000.00000 132 D53 -0.03200 0.08502 0.000001000.00000 133 D54 0.02323 0.01986 0.000001000.00000 134 D55 -0.17400 0.16042 0.000001000.00000 135 D56 -0.19921 0.14953 0.000001000.00000 136 D57 0.02334 -0.02184 0.000001000.00000 137 D58 -0.00187 -0.03273 0.000001000.00000 138 D59 -0.03609 0.01326 0.000001000.00000 139 D60 -0.06131 0.00237 0.000001000.00000 140 D61 -0.01224 0.04831 0.000001000.00000 141 D62 0.00230 0.03688 0.000001000.00000 142 D63 -0.00420 0.05824 0.000001000.00000 143 D64 0.00531 0.02593 0.000001000.00000 144 D65 0.01985 0.01450 0.000001000.00000 145 D66 0.01335 0.03586 0.000001000.00000 146 D67 0.00136 0.02724 0.000001000.00000 147 D68 0.01590 0.01581 0.000001000.00000 148 D69 0.00940 0.03717 0.000001000.00000 149 D70 0.00712 0.00314 0.000001000.00000 150 D71 -0.00004 -0.02329 0.000001000.00000 151 D72 -0.20009 0.05979 0.000001000.00000 152 D73 0.03857 0.04389 0.000001000.00000 153 D74 0.03142 0.01746 0.000001000.00000 154 D75 -0.16864 0.10053 0.000001000.00000 155 D76 -0.00262 0.03419 0.000001000.00000 156 D77 -0.02738 0.00206 0.000001000.00000 157 D78 0.00916 -0.02137 0.000001000.00000 158 D79 -0.00550 -0.03275 0.000001000.00000 159 D80 -0.20389 0.13426 0.000001000.00000 160 D81 0.01727 0.01495 0.000001000.00000 161 D82 0.00261 0.00357 0.000001000.00000 162 D83 -0.19578 0.17059 0.000001000.00000 163 D84 0.22088 -0.06075 0.000001000.00000 164 D85 0.20623 -0.07213 0.000001000.00000 165 D86 0.00783 0.09488 0.000001000.00000 166 D87 0.10253 -0.05476 0.000001000.00000 167 D88 -0.12209 0.03667 0.000001000.00000 168 D89 -0.00602 0.00846 0.000001000.00000 169 D90 -0.02398 -0.00905 0.000001000.00000 170 D91 -0.00426 0.01733 0.000001000.00000 171 D92 -0.02221 -0.00018 0.000001000.00000 172 D93 0.19337 -0.15812 0.000001000.00000 173 D94 0.17542 -0.17563 0.000001000.00000 174 D95 0.00412 -0.03162 0.000001000.00000 175 D96 0.01836 -0.01753 0.000001000.00000 RFO step: Lambda0=5.218416075D-06 Lambda=-6.53084913D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01482198 RMS(Int)= 0.00016136 Iteration 2 RMS(Cart)= 0.00017021 RMS(Int)= 0.00005549 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63820 -0.00131 0.00000 -0.00267 -0.00268 2.63553 R2 2.64085 -0.00036 0.00000 -0.00362 -0.00364 2.63721 R3 2.07788 -0.00010 0.00000 -0.00024 -0.00024 2.07763 R4 2.81735 -0.00159 0.00000 -0.00139 -0.00141 2.81594 R5 2.08294 0.00006 0.00000 0.00007 0.00007 2.08301 R6 4.11057 -0.00073 0.00000 -0.00818 -0.00822 4.10235 R7 4.54791 0.00053 0.00000 0.05158 0.05149 4.59940 R8 2.87705 -0.00083 0.00000 -0.00211 -0.00214 2.87491 R9 2.12685 -0.00003 0.00000 0.00071 0.00071 2.12755 R10 2.12507 -0.00002 0.00000 -0.00097 -0.00097 2.12410 R11 2.81820 -0.00142 0.00000 -0.00210 -0.00210 2.81610 R12 2.12725 -0.00002 0.00000 0.00069 0.00069 2.12794 R13 2.12467 -0.00009 0.00000 -0.00091 -0.00091 2.12375 R14 2.64467 -0.00359 0.00000 -0.00777 -0.00778 2.63689 R15 2.08276 -0.00007 0.00000 0.00039 0.00039 2.08315 R16 4.07762 -0.00121 0.00000 -0.00269 -0.00260 4.07503 R17 2.07731 -0.00022 0.00000 0.00006 0.00006 2.07737 R18 2.81012 0.00048 0.00000 0.00157 0.00158 2.81169 R19 2.66660 0.00033 0.00000 -0.00282 -0.00288 2.66372 R20 2.30574 0.00035 0.00000 -0.00124 -0.00124 2.30450 R21 2.65005 0.00669 0.00000 0.02523 0.02535 2.67540 R22 2.06274 0.00042 0.00000 0.00277 0.00294 2.06568 R23 2.81317 0.00075 0.00000 -0.00103 -0.00101 2.81216 R24 2.06664 0.00019 0.00000 -0.00114 -0.00114 2.06550 R25 2.66532 -0.00003 0.00000 -0.00286 -0.00290 2.66242 R26 2.30790 -0.00224 0.00000 0.00177 0.00177 2.30967 A1 2.06218 0.00028 0.00000 0.00043 0.00037 2.06255 A2 2.10603 -0.00018 0.00000 0.00054 0.00052 2.10655 A3 2.10036 -0.00003 0.00000 0.00157 0.00153 2.10189 A4 2.09835 -0.00099 0.00000 -0.00654 -0.00654 2.09182 A5 2.09749 0.00077 0.00000 0.00443 0.00444 2.10193 A6 1.61087 0.00023 0.00000 0.00292 0.00294 1.61381 A7 1.43017 0.00053 0.00000 0.01415 0.01418 1.44435 A8 2.01816 0.00019 0.00000 0.00352 0.00352 2.02167 A9 1.73327 0.00024 0.00000 0.00705 0.00711 1.74038 A10 2.19804 0.00030 0.00000 0.00100 0.00084 2.19888 A11 1.71910 -0.00042 0.00000 -0.01382 -0.01388 1.70523 A12 1.43739 -0.00042 0.00000 -0.01739 -0.01730 1.42009 A13 1.97978 0.00023 0.00000 0.00055 0.00044 1.98022 A14 1.87919 0.00001 0.00000 -0.00238 -0.00236 1.87683 A15 1.92132 -0.00025 0.00000 0.00228 0.00228 1.92360 A16 1.91264 -0.00051 0.00000 -0.00621 -0.00618 1.90646 A17 1.91399 0.00040 0.00000 0.00514 0.00515 1.91914 A18 1.85230 0.00010 0.00000 0.00038 0.00038 1.85268 A19 1.98064 0.00051 0.00000 0.00038 0.00030 1.98094 A20 1.90977 -0.00052 0.00000 -0.00516 -0.00514 1.90463 A21 1.91749 0.00015 0.00000 0.00323 0.00323 1.92073 A22 1.87391 -0.00021 0.00000 -0.00389 -0.00389 1.87003 A23 1.92015 -0.00012 0.00000 0.00406 0.00408 1.92423 A24 1.85734 0.00016 0.00000 0.00116 0.00116 1.85850 A25 2.08443 -0.00068 0.00000 -0.00165 -0.00166 2.08277 A26 2.02123 0.00005 0.00000 -0.00059 -0.00059 2.02064 A27 1.75502 0.00006 0.00000 0.00409 0.00415 1.75917 A28 2.10198 0.00059 0.00000 0.00252 0.00252 2.10450 A29 1.61641 0.00062 0.00000 0.00192 0.00188 1.61829 A30 1.70749 -0.00060 0.00000 -0.00661 -0.00661 1.70088 A31 2.05742 0.00079 0.00000 0.00209 0.00207 2.05949 A32 2.10453 -0.00032 0.00000 -0.00145 -0.00144 2.10309 A33 2.10875 -0.00041 0.00000 -0.00048 -0.00047 2.10827 A34 1.90027 0.00007 0.00000 0.00390 0.00391 1.90418 A35 2.35501 0.00030 0.00000 -0.00057 -0.00058 2.35443 A36 2.02789 -0.00037 0.00000 -0.00330 -0.00331 2.02458 A37 1.74798 0.00040 0.00000 -0.00801 -0.00800 1.73998 A38 1.87054 -0.00078 0.00000 0.00104 0.00092 1.87146 A39 1.54319 0.00054 0.00000 0.03096 0.03104 1.57423 A40 1.87127 -0.00064 0.00000 -0.00517 -0.00518 1.86610 A41 2.10462 0.00051 0.00000 -0.00594 -0.00604 2.09857 A42 2.20084 0.00009 0.00000 -0.00220 -0.00253 2.19832 A43 1.88444 -0.00083 0.00000 -0.00721 -0.00725 1.87719 A44 1.74703 0.00083 0.00000 -0.01314 -0.01321 1.73382 A45 1.57632 -0.00004 0.00000 -0.00320 -0.00312 1.57320 A46 1.86988 -0.00110 0.00000 -0.00514 -0.00524 1.86464 A47 2.19069 0.00042 0.00000 0.00909 0.00901 2.19970 A48 2.09056 0.00081 0.00000 0.00879 0.00867 2.09923 A49 1.90012 0.00033 0.00000 0.00512 0.00515 1.90526 A50 2.35313 0.00039 0.00000 -0.00087 -0.00090 2.35223 A51 2.02989 -0.00072 0.00000 -0.00416 -0.00419 2.02569 A52 1.88315 0.00135 0.00000 0.00139 0.00134 1.88449 A53 1.12785 -0.00059 0.00000 -0.02630 -0.02626 1.10159 D1 0.59247 -0.00022 0.00000 0.00411 0.00409 0.59656 D2 -2.95706 -0.00026 0.00000 0.00887 0.00889 -2.94817 D3 -1.19064 -0.00048 0.00000 -0.00481 -0.00486 -1.19551 D4 -1.62628 -0.00065 0.00000 -0.00418 -0.00399 -1.63027 D5 -2.73138 0.00029 0.00000 0.01992 0.01988 -2.71150 D6 0.00227 0.00025 0.00000 0.02468 0.02468 0.02695 D7 1.76869 0.00003 0.00000 0.01100 0.01093 1.77961 D8 1.33305 -0.00014 0.00000 0.01163 0.01180 1.34485 D9 -0.00960 0.00000 0.00000 0.00863 0.00867 -0.00093 D10 2.96423 0.00038 0.00000 0.00965 0.00966 2.97388 D11 -2.96954 -0.00049 0.00000 -0.00701 -0.00697 -2.97651 D12 0.00428 -0.00011 0.00000 -0.00600 -0.00598 -0.00170 D13 -0.53137 0.00029 0.00000 -0.01973 -0.01972 -0.55109 D14 1.58804 -0.00021 0.00000 -0.02890 -0.02888 1.55917 D15 -2.68328 -0.00022 0.00000 -0.02857 -0.02854 -2.71182 D16 3.00044 0.00017 0.00000 -0.02462 -0.02466 2.97578 D17 -1.16333 -0.00033 0.00000 -0.03380 -0.03381 -1.19714 D18 0.84853 -0.00033 0.00000 -0.03347 -0.03347 0.81505 D19 1.18240 0.00047 0.00000 -0.01358 -0.01358 1.16882 D20 -2.98137 -0.00003 0.00000 -0.02276 -0.02273 -3.00410 D21 -0.96951 -0.00004 0.00000 -0.02243 -0.02240 -0.99190 D22 1.26328 0.00041 0.00000 -0.00415 -0.00424 1.25905 D23 -2.90049 -0.00008 0.00000 -0.01333 -0.01339 -2.91387 D24 -0.88862 -0.00009 0.00000 -0.01300 -0.01305 -0.90168 D25 3.00258 -0.00144 0.00000 -0.02252 -0.02248 2.98010 D26 1.05272 -0.00065 0.00000 -0.01397 -0.01390 1.03881 D27 -1.17210 -0.00079 0.00000 -0.02323 -0.02326 -1.19536 D28 0.88830 -0.00051 0.00000 -0.01749 -0.01749 0.87081 D29 -1.06157 0.00028 0.00000 -0.00893 -0.00891 -1.07048 D30 2.99680 0.00014 0.00000 -0.01819 -0.01827 2.97853 D31 -1.16920 -0.00066 0.00000 -0.01931 -0.01926 -1.18846 D32 -3.11907 0.00013 0.00000 -0.01076 -0.01068 -3.12975 D33 0.93930 -0.00001 0.00000 -0.02002 -0.02004 0.91926 D34 1.94716 -0.00063 0.00000 -0.01939 -0.01942 1.92774 D35 -0.17678 0.00014 0.00000 -0.02221 -0.02229 -0.19906 D36 -2.20517 0.00015 0.00000 -0.01392 -0.01409 -2.21926 D37 -0.05688 0.00018 0.00000 0.02204 0.02206 -0.03482 D38 2.03551 -0.00011 0.00000 0.01371 0.01373 2.04924 D39 -2.21456 -0.00014 0.00000 0.01398 0.01400 -2.20055 D40 -2.15745 0.00038 0.00000 0.02913 0.02914 -2.12832 D41 -0.06506 0.00009 0.00000 0.02081 0.02080 -0.04426 D42 1.96806 0.00006 0.00000 0.02108 0.02108 1.98914 D43 2.09904 0.00033 0.00000 0.02929 0.02929 2.12833 D44 -2.09176 0.00003 0.00000 0.02096 0.02096 -2.07080 D45 -0.05863 0.00000 0.00000 0.02123 0.02123 -0.03740 D46 0.61654 -0.00035 0.00000 -0.01064 -0.01063 0.60590 D47 -2.93068 -0.00028 0.00000 -0.00932 -0.00932 -2.94001 D48 -1.11331 -0.00093 0.00000 -0.01491 -0.01488 -1.12819 D49 -1.49612 0.00013 0.00000 -0.00169 -0.00169 -1.49781 D50 1.23984 0.00019 0.00000 -0.00037 -0.00038 1.23947 D51 3.05722 -0.00045 0.00000 -0.00596 -0.00593 3.05129 D52 2.77276 0.00012 0.00000 -0.00303 -0.00303 2.76973 D53 -0.77446 0.00019 0.00000 -0.00171 -0.00172 -0.77618 D54 1.04292 -0.00045 0.00000 -0.00730 -0.00728 1.03564 D55 -0.60613 0.00029 0.00000 -0.00636 -0.00639 -0.61251 D56 2.70366 -0.00010 0.00000 -0.00728 -0.00728 2.69637 D57 2.96012 0.00037 0.00000 -0.00695 -0.00697 2.95315 D58 -0.01328 -0.00002 0.00000 -0.00787 -0.00787 -0.02114 D59 1.20322 0.00060 0.00000 -0.00077 -0.00076 1.20246 D60 -1.77018 0.00021 0.00000 -0.00169 -0.00166 -1.77184 D61 1.07881 -0.00007 0.00000 -0.01169 -0.01166 1.06716 D62 -0.87356 0.00106 0.00000 0.00181 0.00177 -0.87179 D63 -2.97430 0.00015 0.00000 -0.00504 -0.00505 -2.97935 D64 -1.02581 0.00047 0.00000 -0.01113 -0.01110 -1.03691 D65 -2.97818 0.00160 0.00000 0.00238 0.00233 -2.97586 D66 1.20427 0.00069 0.00000 -0.00448 -0.00449 1.19977 D67 -3.14128 -0.00017 0.00000 -0.01315 -0.01311 3.12880 D68 1.18954 0.00096 0.00000 0.00035 0.00031 1.18985 D69 -0.91120 0.00005 0.00000 -0.00650 -0.00651 -0.91771 D70 -1.94036 0.00075 0.00000 0.00811 0.00813 -1.93223 D71 0.00894 -0.00014 0.00000 0.00438 0.00434 0.01328 D72 2.69871 -0.00023 0.00000 -0.02233 -0.02234 2.67637 D73 1.19464 0.00088 0.00000 0.01339 0.01342 1.20807 D74 -3.13924 -0.00001 0.00000 0.00966 0.00963 -3.12961 D75 -0.44947 -0.00011 0.00000 -0.01705 -0.01705 -0.46652 D76 -0.00157 0.00014 0.00000 -0.01249 -0.01248 -0.01405 D77 -3.13797 0.00004 0.00000 -0.01666 -0.01665 3.12857 D78 -0.01637 -0.00018 0.00000 0.01450 0.01446 -0.00191 D79 1.85166 -0.00007 0.00000 -0.00565 -0.00567 1.84600 D80 -1.82813 0.00033 0.00000 0.02000 0.02001 -1.80812 D81 -1.88024 -0.00003 0.00000 0.02524 0.02522 -1.85503 D82 -0.01221 0.00008 0.00000 0.00508 0.00509 -0.00712 D83 2.59118 0.00048 0.00000 0.03074 0.03077 2.62195 D84 1.74518 -0.00005 0.00000 0.05516 0.05510 1.80028 D85 -2.66997 0.00006 0.00000 0.03500 0.03498 -2.63499 D86 -0.06658 0.00046 0.00000 0.06066 0.06066 -0.00592 D87 1.76043 0.00082 0.00000 0.00864 0.00857 1.76899 D88 -1.92351 0.00055 0.00000 -0.02453 -0.02452 -1.94803 D89 1.97533 -0.00091 0.00000 -0.02779 -0.02770 1.94763 D90 -1.15408 -0.00091 0.00000 -0.03765 -0.03757 -1.19165 D91 0.01166 0.00001 0.00000 -0.01289 -0.01290 -0.00125 D92 -3.11775 0.00001 0.00000 -0.02276 -0.02277 -3.14053 D93 -2.62848 -0.00027 0.00000 -0.03725 -0.03728 -2.66576 D94 0.52529 -0.00027 0.00000 -0.04711 -0.04715 0.47815 D95 -0.00600 -0.00011 0.00000 0.01554 0.01559 0.00958 D96 3.12595 -0.00011 0.00000 0.02336 0.02340 -3.13384 Item Value Threshold Converged? Maximum Force 0.006687 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.071117 0.001800 NO RMS Displacement 0.014813 0.001200 NO Predicted change in Energy=-3.385022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602186 1.175150 0.411593 2 6 0 -0.259347 1.144148 0.036222 3 6 0 0.604215 2.335586 0.271231 4 6 0 -0.147675 3.655239 0.183838 5 6 0 -1.587614 3.496696 -0.165717 6 6 0 -2.287695 2.386267 0.307488 7 1 0 -0.103680 4.171861 1.183421 8 1 0 0.358004 4.338867 -0.550982 9 1 0 1.053090 2.231840 1.298506 10 1 0 1.467590 2.337526 -0.448504 11 1 0 0.268177 0.182313 -0.071563 12 1 0 -2.145694 0.244603 0.629404 13 1 0 -3.378296 2.423266 0.440419 14 1 0 -2.120888 4.423735 -0.432937 15 6 0 0.626300 1.675755 -2.599534 16 6 0 -0.740962 1.448197 -2.058599 17 6 0 -1.432582 2.679732 -2.155351 18 6 0 -0.483493 3.661781 -2.746405 19 8 0 0.748062 3.023671 -2.993504 20 8 0 1.613599 0.979253 -2.764709 21 8 0 -0.544504 4.845369 -3.045123 22 1 0 -1.192108 0.453526 -2.103136 23 1 0 -2.509883 2.803091 -2.292788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394661 0.000000 3 C 2.496902 1.490132 0.000000 4 C 2.884149 2.517904 1.521335 0.000000 5 C 2.392295 2.709162 2.518574 1.490217 0.000000 6 C 1.395552 2.393875 2.892581 2.491036 1.395381 7 H 3.438244 3.241504 2.169127 1.126055 2.116148 8 H 3.844217 3.306383 2.179401 1.123842 2.154788 9 H 2.992274 2.121068 1.125853 2.170342 3.273702 10 H 3.393288 2.154396 1.124028 2.178372 3.279926 11 H 2.171963 1.102282 2.206131 3.507046 3.799732 12 H 1.099436 2.172406 3.473111 3.977819 3.394080 13 H 2.170989 3.395197 3.987068 3.467060 2.173982 14 H 3.396408 3.800149 3.504626 2.205576 1.102356 15 C 3.779370 2.830934 2.945701 3.502079 3.760414 16 C 2.630229 2.170870 2.832855 3.201804 2.914819 17 C 2.980223 2.921898 3.186734 2.841549 2.156411 18 C 4.172261 3.759220 3.471027 2.949430 2.811812 19 O 4.531598 3.704959 3.339558 3.361060 3.698042 20 O 4.524217 3.373475 3.474971 4.353954 4.831154 21 O 5.151513 4.824421 4.314715 3.464111 3.346338 22 H 2.648163 2.433897 3.522293 4.070879 3.629175 23 H 3.284476 3.638859 4.060833 3.527019 2.419939 6 7 8 9 10 6 C 0.000000 7 H 2.953900 0.000000 8 H 3.398432 1.802553 0.000000 9 H 3.488095 2.261646 2.888479 0.000000 10 H 3.830935 2.914936 2.290644 1.798616 0.000000 11 H 3.396112 4.198780 4.185075 2.587226 2.495118 12 H 2.170373 4.460954 4.942147 3.824792 4.312543 13 H 1.099296 3.785862 4.314203 4.517759 4.927489 14 H 2.174242 2.597149 2.483152 4.228053 4.150865 15 C 4.176957 4.590661 3.370566 3.960568 2.402632 16 C 2.978376 4.281959 3.440438 3.886242 2.874198 17 C 2.623531 3.890993 2.921117 4.278819 3.382518 18 C 3.769396 3.980951 2.446721 4.557096 3.292526 19 O 4.529752 4.414805 2.801392 4.375087 2.732314 20 O 5.161219 5.359993 4.214749 4.288689 2.689057 21 O 4.508425 4.304477 2.700334 5.315068 4.132824 22 H 3.278248 5.080566 4.461828 4.446851 3.655305 23 H 2.642829 4.443802 3.690159 5.091022 4.408903 11 12 13 14 15 11 H 0.000000 12 H 2.514361 0.000000 13 H 4.310541 2.510298 0.000000 14 H 4.881381 4.312114 2.519068 0.000000 15 C 2.957915 4.489787 5.082999 4.448885 0.000000 16 C 2.563033 3.263015 3.761832 3.660710 1.487885 17 C 3.670402 3.767392 3.254166 2.545981 2.333295 18 C 4.452694 5.082923 4.479917 2.934922 2.279805 19 O 4.103820 5.405784 5.401773 4.092378 1.409580 20 O 3.114211 5.117812 6.105492 5.589992 1.219491 21 O 5.589866 6.101885 5.103524 3.079979 3.408194 22 H 2.516601 2.901681 3.889598 4.406218 2.246522 23 H 4.418137 3.900987 2.892893 2.497369 3.346734 16 17 18 19 20 16 C 0.000000 17 C 1.415760 0.000000 18 C 2.332236 1.488132 0.000000 19 O 2.360797 2.361356 1.408890 0.000000 20 O 2.502491 3.541492 3.405009 2.231848 0.000000 21 O 3.542966 2.504069 1.222226 2.234274 4.436541 22 H 1.093109 2.239766 3.347959 3.341057 2.930198 23 H 2.240460 1.093017 2.247082 3.339741 4.533454 21 22 23 21 O 0.000000 22 H 4.538173 0.000000 23 H 2.932511 2.700548 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 -2.298018 -0.716793 -0.658573 2 6 0 -1.360465 -1.363134 0.146607 3 6 0 -0.952938 -0.755390 1.444707 4 6 0 -0.983716 0.765616 1.437469 5 6 0 -1.369630 1.345883 0.120234 6 6 0 -2.303393 0.678669 -0.673492 7 1 0 -1.739506 1.122961 2.191846 8 1 0 0.011166 1.172681 1.765382 9 1 0 -1.658999 -1.136852 2.234333 10 1 0 0.069885 -1.117056 1.738765 11 1 0 -1.198300 -2.449386 0.052878 12 1 0 -2.905242 -1.283705 -1.378746 13 1 0 -2.913168 1.226432 -1.406009 14 1 0 -1.214569 2.431787 0.010884 15 6 0 1.434741 -1.133538 -0.238490 16 6 0 0.295242 -0.713312 -1.097997 17 6 0 0.284356 0.702391 -1.104656 18 6 0 1.411769 1.146150 -0.240622 19 8 0 2.076927 0.013796 0.269583 20 8 0 1.905922 -2.205245 0.102965 21 8 0 1.857473 2.231032 0.103201 22 1 0 -0.052981 -1.361623 -1.906279 23 1 0 -0.068555 1.338844 -1.920172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191205 0.8827292 0.6769392 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 470.6602557589 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.004986 -0.000525 0.005023 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503713516947E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 -0.001899691 0.000530725 0.000976981 2 6 0.001111625 0.000384948 -0.003072087 3 6 0.000065002 -0.000467475 -0.000015490 4 6 -0.000187225 0.000284186 -0.000229204 5 6 0.000672226 0.000744297 -0.002054783 6 6 -0.000597974 -0.002064479 0.000864735 7 1 0.000183367 0.000284074 -0.000029667 8 1 -0.000057199 -0.000073809 -0.000173288 9 1 -0.000211103 -0.000093744 0.000186230 10 1 0.000179065 -0.000135746 -0.000007854 11 1 0.000012893 0.000001193 0.000013909 12 1 -0.000047609 -0.000068843 0.000066312 13 1 -0.000095180 -0.000019370 0.000008790 14 1 -0.000167233 -0.000003078 0.000134306 15 6 -0.002318802 0.001183763 0.000544708 16 6 -0.000841864 0.002037652 0.001301993 17 6 0.002167315 -0.001380770 0.002104937 18 6 -0.000138310 0.002915462 -0.000884033 19 8 -0.000112383 0.000602704 0.000040676 20 8 0.001939847 -0.001633782 -0.000371615 21 8 0.000112684 -0.003139854 0.000663663 22 1 -0.000061221 0.000630751 0.000117942 23 1 0.000291769 -0.000518805 -0.000187160 ------------------------------------------------------------------- Cartesian Forces: Max 0.003139854 RMS 0.001070308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003208423 RMS 0.000482605 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 14 15 16 17 24 27 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 --- -0.09103 -0.00022 0.00450 0.00812 0.00906 Eigenvalues --- 0.01142 0.01446 0.01460 0.01907 0.02003 Eigenvalues --- 0.02311 0.02391 0.02736 0.03017 0.03553 Eigenvalues --- 0.03830 0.04021 0.04056 0.04195 0.04462 Eigenvalues --- 0.04657 0.04757 0.05285 0.06644 0.07679 Eigenvalues --- 0.08659 0.08796 0.09272 0.10510 0.11077 Eigenvalues --- 0.11222 0.11253 0.12307 0.12585 0.15127 Eigenvalues --- 0.15431 0.16206 0.18615 0.20207 0.27698 Eigenvalues --- 0.31829 0.32735 0.35874 0.38144 0.38524 Eigenvalues --- 0.39048 0.39205 0.40004 0.40436 0.40825 Eigenvalues --- 0.41535 0.41643 0.42651 0.44954 0.46658 Eigenvalues --- 0.49432 0.51420 0.54588 0.61830 0.64230 Eigenvalues --- 0.69745 0.91028 1.055631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D55 D56 1 0.57329 0.37442 0.20776 0.15837 0.15098 D94 D83 D93 D46 D75 1 -0.14828 0.14753 -0.13546 -0.13537 0.13180 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05518 -0.11279 -0.00220 -0.09103 2 R2 -0.03807 0.08444 0.00037 -0.00022 3 R3 -0.00660 0.00408 -0.00031 0.00450 4 R4 0.05061 -0.01431 0.00013 0.00812 5 R5 -0.00330 -0.00365 0.00007 0.00906 6 R6 -0.18348 0.37442 0.00009 0.01142 7 R7 0.16665 0.20776 0.00006 0.01446 8 R8 0.04593 0.01029 -0.00045 0.01460 9 R9 -0.00829 0.00802 0.00006 0.01907 10 R10 -0.00699 0.00190 -0.00019 0.02003 11 R11 0.05048 -0.02395 0.00003 0.02311 12 R12 -0.00835 0.00857 -0.00012 0.02391 13 R13 -0.00694 0.00296 0.00005 0.02736 14 R14 0.05575 -0.12585 -0.00013 0.03017 15 R15 -0.00333 0.00007 0.00004 0.03553 16 R16 -0.23796 0.57329 -0.00009 0.03830 17 R17 -0.00656 0.00349 0.00009 0.04021 18 R18 0.03717 0.02647 0.00014 0.04056 19 R19 -0.00832 -0.00733 0.00008 0.04195 20 R20 -0.06562 -0.06915 0.00019 0.04462 21 R21 0.05040 -0.12102 -0.00009 0.04657 22 R22 0.00083 -0.02498 -0.00010 0.04757 23 R23 0.03723 0.01439 0.00068 0.05285 24 R24 -0.00052 -0.02114 -0.00025 0.06644 25 R25 -0.00803 0.01198 0.00003 0.07679 26 R26 -0.07294 0.06571 0.00000 0.08659 27 A1 -0.01693 0.01994 -0.00012 0.08796 28 A2 0.00310 0.01481 -0.00009 0.09272 29 A3 0.01746 -0.03833 0.00001 0.10510 30 A4 -0.04820 0.02338 -0.00014 0.11077 31 A5 -0.01212 0.00960 -0.00009 0.11222 32 A6 0.07672 -0.00301 -0.00018 0.11253 33 A7 0.08636 0.00376 -0.00026 0.12307 34 A8 -0.01071 0.00529 0.00001 0.12585 35 A9 0.07610 -0.06089 -0.00024 0.15127 36 A10 0.05747 -0.08925 -0.00020 0.15431 37 A11 0.02862 -0.03493 -0.00019 0.16206 38 A12 0.03091 -0.01061 -0.00043 0.18615 39 A13 -0.02860 0.01972 -0.00078 0.20207 40 A14 0.00465 -0.01649 -0.00169 0.27698 41 A15 0.00491 0.00873 0.00035 0.31829 42 A16 0.00714 -0.02203 0.00050 0.32735 43 A17 0.01136 0.01343 -0.00175 0.35874 44 A18 0.00241 -0.00624 -0.00031 0.38144 45 A19 -0.02869 0.00760 -0.00109 0.38524 46 A20 0.00787 -0.01891 -0.00007 0.39048 47 A21 0.01058 0.02186 -0.00004 0.39205 48 A22 0.00473 -0.02140 -0.00015 0.40004 49 A23 0.00557 0.01179 0.00011 0.40436 50 A24 0.00166 -0.00339 -0.00007 0.40825 51 A25 -0.05032 0.05054 -0.00023 0.41535 52 A26 -0.01039 0.00715 0.00063 0.41643 53 A27 0.08473 -0.11052 0.00101 0.42651 54 A28 -0.01300 0.00797 0.00077 0.44954 55 A29 0.08136 -0.04248 -0.00024 0.46658 56 A30 0.01309 -0.00766 -0.00060 0.49432 57 A31 -0.01580 0.02014 0.00039 0.51420 58 A32 0.01710 -0.03681 0.00256 0.54588 59 A33 0.00240 0.01830 0.00072 0.61830 60 A34 -0.00432 -0.00737 0.00037 0.64230 61 A35 -0.00702 -0.00124 -0.00063 0.69745 62 A36 0.01137 0.00864 -0.00398 0.91028 63 A37 0.00032 -0.03226 -0.00004 1.05563 64 A38 -0.00308 -0.01260 0.000001000.00000 65 A39 0.17922 -0.06267 0.000001000.00000 66 A40 -0.00779 0.01590 0.000001000.00000 67 A41 -0.03049 0.00589 0.000001000.00000 68 A42 -0.06124 0.03467 0.000001000.00000 69 A43 0.00655 -0.01211 0.000001000.00000 70 A44 -0.00708 -0.00081 0.000001000.00000 71 A45 0.17942 -0.12544 0.000001000.00000 72 A46 -0.00937 0.01633 0.000001000.00000 73 A47 -0.06292 0.05735 0.000001000.00000 74 A48 -0.02855 0.00225 0.000001000.00000 75 A49 -0.00345 -0.00765 0.000001000.00000 76 A50 0.00232 0.01878 0.000001000.00000 77 A51 0.00116 -0.01110 0.000001000.00000 78 A52 0.02493 -0.01674 0.000001000.00000 79 A53 -0.16090 0.09135 0.000001000.00000 80 D1 0.17807 -0.09953 0.000001000.00000 81 D2 -0.02626 0.01043 0.000001000.00000 82 D3 0.05181 -0.03079 0.000001000.00000 83 D4 0.06932 -0.00254 0.000001000.00000 84 D5 0.20430 -0.12748 0.000001000.00000 85 D6 -0.00002 -0.01751 0.000001000.00000 86 D7 0.07804 -0.05874 0.000001000.00000 87 D8 0.09555 -0.03049 0.000001000.00000 88 D9 0.00033 -0.04424 0.000001000.00000 89 D10 0.02532 -0.03139 0.000001000.00000 90 D11 -0.02443 -0.02162 0.000001000.00000 91 D12 0.00057 -0.00877 0.000001000.00000 92 D13 -0.16842 0.11489 0.000001000.00000 93 D14 -0.17416 0.08810 0.000001000.00000 94 D15 -0.16614 0.07608 0.000001000.00000 95 D16 0.02665 0.00908 0.000001000.00000 96 D17 0.02090 -0.01772 0.000001000.00000 97 D18 0.02893 -0.02974 0.000001000.00000 98 D19 -0.04412 0.08050 0.000001000.00000 99 D20 -0.04987 0.05370 0.000001000.00000 100 D21 -0.04185 0.04168 0.000001000.00000 101 D22 -0.04140 0.07258 0.000001000.00000 102 D23 -0.04714 0.04578 0.000001000.00000 103 D24 -0.03912 0.03376 0.000001000.00000 104 D25 -0.02959 0.01837 0.000001000.00000 105 D26 -0.02029 0.01773 0.000001000.00000 106 D27 -0.02466 0.00838 0.000001000.00000 107 D28 -0.00902 0.00434 0.000001000.00000 108 D29 0.00029 0.00371 0.000001000.00000 109 D30 -0.00409 -0.00565 0.000001000.00000 110 D31 -0.02402 0.02297 0.000001000.00000 111 D32 -0.01472 0.02234 0.000001000.00000 112 D33 -0.01909 0.01298 0.000001000.00000 113 D34 0.01223 0.00979 0.000001000.00000 114 D35 -0.01080 0.00404 0.000001000.00000 115 D36 -0.03052 0.02143 0.000001000.00000 116 D37 0.00502 0.00517 0.000001000.00000 117 D38 -0.00198 -0.03017 0.000001000.00000 118 D39 0.01062 -0.03279 0.000001000.00000 119 D40 0.01276 0.02872 0.000001000.00000 120 D41 0.00576 -0.00662 0.000001000.00000 121 D42 0.01836 -0.00924 0.000001000.00000 122 D43 -0.00069 0.04131 0.000001000.00000 123 D44 -0.00769 0.00597 0.000001000.00000 124 D45 0.00491 0.00335 0.000001000.00000 125 D46 0.15970 -0.13537 0.000001000.00000 126 D47 -0.03096 0.03355 0.000001000.00000 127 D48 0.02698 -0.03318 0.000001000.00000 128 D49 0.16424 -0.10168 0.000001000.00000 129 D50 -0.02642 0.06724 0.000001000.00000 130 D51 0.03152 0.00052 0.000001000.00000 131 D52 0.15676 -0.09187 0.000001000.00000 132 D53 -0.03390 0.07705 0.000001000.00000 133 D54 0.02404 0.01033 0.000001000.00000 134 D55 -0.17423 0.15837 0.000001000.00000 135 D56 -0.20077 0.15098 0.000001000.00000 136 D57 0.02573 -0.01929 0.000001000.00000 137 D58 -0.00080 -0.02668 0.000001000.00000 138 D59 -0.03715 0.01433 0.000001000.00000 139 D60 -0.06369 0.00694 0.000001000.00000 140 D61 -0.01037 0.06052 0.000001000.00000 141 D62 0.00074 0.04665 0.000001000.00000 142 D63 -0.00407 0.06863 0.000001000.00000 143 D64 0.00704 0.03751 0.000001000.00000 144 D65 0.01815 0.02364 0.000001000.00000 145 D66 0.01334 0.04562 0.000001000.00000 146 D67 0.00368 0.03817 0.000001000.00000 147 D68 0.01479 0.02430 0.000001000.00000 148 D69 0.00998 0.04628 0.000001000.00000 149 D70 0.00462 0.00085 0.000001000.00000 150 D71 -0.00097 -0.02076 0.000001000.00000 151 D72 -0.20008 0.09295 0.000001000.00000 152 D73 0.03472 0.03970 0.000001000.00000 153 D74 0.02913 0.01809 0.000001000.00000 154 D75 -0.16997 0.13180 0.000001000.00000 155 D76 -0.00098 0.03430 0.000001000.00000 156 D77 -0.02469 0.00369 0.000001000.00000 157 D78 0.00730 -0.03591 0.000001000.00000 158 D79 -0.00190 -0.03495 0.000001000.00000 159 D80 -0.20596 0.11271 0.000001000.00000 160 D81 0.01140 -0.00108 0.000001000.00000 161 D82 0.00221 -0.00012 0.000001000.00000 162 D83 -0.20186 0.14753 0.000001000.00000 163 D84 0.21295 -0.11253 0.000001000.00000 164 D85 0.20376 -0.11157 0.000001000.00000 165 D86 -0.00031 0.03609 0.000001000.00000 166 D87 0.10338 -0.07414 0.000001000.00000 167 D88 -0.11833 0.05488 0.000001000.00000 168 D89 -0.00115 0.01245 0.000001000.00000 169 D90 -0.01730 -0.00037 0.000001000.00000 170 D91 -0.00271 0.02107 0.000001000.00000 171 D92 -0.01887 0.00824 0.000001000.00000 172 D93 0.19980 -0.13546 0.000001000.00000 173 D94 0.18364 -0.14828 0.000001000.00000 174 D95 0.00231 -0.03417 0.000001000.00000 175 D96 0.01508 -0.02399 0.000001000.00000 RFO step: Lambda0=5.306477576D-05 Lambda=-5.41013993D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08529417 RMS(Int)= 0.00396359 Iteration 2 RMS(Cart)= 0.00457293 RMS(Int)= 0.00092157 Iteration 3 RMS(Cart)= 0.00001113 RMS(Int)= 0.00092151 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63553 0.00167 0.00000 0.00609 0.00643 2.64196 R2 2.63721 -0.00116 0.00000 0.00034 0.00118 2.63839 R3 2.07763 0.00009 0.00000 0.00021 0.00021 2.07784 R4 2.81594 -0.00035 0.00000 0.00299 0.00278 2.81872 R5 2.08301 0.00000 0.00000 -0.00080 -0.00080 2.08221 R6 4.10235 -0.00127 0.00000 -0.05125 -0.05263 4.04972 R7 4.59940 -0.00080 0.00000 0.01326 0.01365 4.61305 R8 2.87491 0.00040 0.00000 0.00706 0.00660 2.88150 R9 2.12755 0.00009 0.00000 0.00237 0.00237 2.12993 R10 2.12410 0.00014 0.00000 -0.00174 -0.00174 2.12236 R11 2.81610 0.00005 0.00000 -0.00174 -0.00190 2.81421 R12 2.12794 0.00011 0.00000 0.00120 0.00120 2.12913 R13 2.12375 0.00004 0.00000 0.00113 0.00113 2.12488 R14 2.63689 0.00170 0.00000 0.00312 0.00356 2.64045 R15 2.08315 0.00005 0.00000 -0.00096 -0.00096 2.08219 R16 4.07503 -0.00130 0.00000 0.10649 0.10677 4.18180 R17 2.07737 0.00009 0.00000 0.00116 0.00116 2.07853 R18 2.81169 -0.00029 0.00000 0.01277 0.01292 2.82461 R19 2.66372 0.00022 0.00000 -0.00215 -0.00216 2.66156 R20 2.30450 0.00255 0.00000 -0.00050 -0.00050 2.30401 R21 2.67540 -0.00243 0.00000 -0.04696 -0.04725 2.62815 R22 2.06568 -0.00002 0.00000 0.00106 0.00191 2.06758 R23 2.81216 -0.00002 0.00000 -0.00357 -0.00366 2.80850 R24 2.06550 -0.00032 0.00000 -0.00534 -0.00534 2.06016 R25 2.66242 -0.00043 0.00000 0.00805 0.00791 2.67032 R26 2.30967 -0.00321 0.00000 -0.00432 -0.00432 2.30535 A1 2.06255 -0.00011 0.00000 -0.00144 -0.00248 2.06007 A2 2.10655 0.00008 0.00000 0.00266 0.00324 2.10979 A3 2.10189 0.00000 0.00000 -0.00092 -0.00048 2.10141 A4 2.09182 0.00024 0.00000 -0.01487 -0.01597 2.07585 A5 2.10193 -0.00023 0.00000 -0.00647 -0.00605 2.09588 A6 1.61381 0.00031 0.00000 0.03246 0.03215 1.64596 A7 1.44435 0.00016 0.00000 0.07210 0.07251 1.51686 A8 2.02167 -0.00003 0.00000 0.00708 0.00712 2.02879 A9 1.74038 -0.00043 0.00000 0.00651 0.00706 1.74743 A10 2.19888 -0.00035 0.00000 -0.00303 -0.00490 2.19398 A11 1.70523 0.00016 0.00000 -0.00355 -0.00377 1.70146 A12 1.42009 0.00013 0.00000 -0.03887 -0.03763 1.38246 A13 1.98022 -0.00006 0.00000 0.00103 -0.00354 1.97668 A14 1.87683 0.00000 0.00000 -0.01606 -0.01488 1.86195 A15 1.92360 -0.00012 0.00000 0.01125 0.01276 1.93636 A16 1.90646 0.00009 0.00000 -0.00291 -0.00128 1.90518 A17 1.91914 0.00006 0.00000 0.00242 0.00345 1.92260 A18 1.85268 0.00003 0.00000 0.00391 0.00322 1.85591 A19 1.98094 -0.00019 0.00000 0.00462 0.00054 1.98148 A20 1.90463 0.00014 0.00000 -0.00155 0.00008 1.90470 A21 1.92073 0.00001 0.00000 0.00096 0.00172 1.92245 A22 1.87003 0.00007 0.00000 0.00925 0.01050 1.88052 A23 1.92423 0.00005 0.00000 -0.00270 -0.00145 1.92278 A24 1.85850 -0.00007 0.00000 -0.01146 -0.01207 1.84643 A25 2.08277 0.00025 0.00000 0.02680 0.02427 2.10704 A26 2.02064 0.00003 0.00000 0.00947 0.00936 2.03001 A27 1.75917 -0.00066 0.00000 -0.05423 -0.05457 1.70460 A28 2.10450 -0.00026 0.00000 -0.00711 -0.00737 2.09713 A29 1.61829 0.00029 0.00000 -0.02412 -0.02367 1.59462 A30 1.70088 0.00030 0.00000 0.00650 0.00729 1.70817 A31 2.05949 -0.00023 0.00000 0.00556 0.00459 2.06407 A32 2.10309 0.00005 0.00000 -0.00423 -0.00371 2.09938 A33 2.10827 0.00014 0.00000 -0.00261 -0.00222 2.10605 A34 1.90418 0.00000 0.00000 0.00066 0.00061 1.90479 A35 2.35443 -0.00022 0.00000 -0.00810 -0.00813 2.34630 A36 2.02458 0.00022 0.00000 0.00746 0.00744 2.03201 A37 1.73998 -0.00028 0.00000 0.02474 0.02594 1.76592 A38 1.87146 0.00017 0.00000 0.01980 0.01778 1.88925 A39 1.57423 0.00019 0.00000 0.03179 0.03270 1.60693 A40 1.86610 0.00024 0.00000 -0.00375 -0.00451 1.86158 A41 2.09857 -0.00004 0.00000 -0.03341 -0.03506 2.06352 A42 2.19832 -0.00026 0.00000 -0.00390 -0.00477 2.19355 A43 1.87719 0.00056 0.00000 -0.00813 -0.01071 1.86648 A44 1.73382 -0.00025 0.00000 -0.01350 -0.01181 1.72200 A45 1.57320 -0.00006 0.00000 -0.04302 -0.04200 1.53120 A46 1.86464 0.00031 0.00000 0.01844 0.01824 1.88288 A47 2.19970 -0.00046 0.00000 -0.00076 -0.00190 2.19780 A48 2.09923 0.00001 0.00000 0.01733 0.01608 2.11531 A49 1.90526 0.00001 0.00000 -0.00882 -0.00935 1.89592 A50 2.35223 -0.00001 0.00000 0.00258 0.00262 2.35485 A51 2.02569 0.00000 0.00000 0.00630 0.00640 2.03209 A52 1.88449 -0.00056 0.00000 -0.00647 -0.00682 1.87767 A53 1.10159 -0.00027 0.00000 -0.03055 -0.03136 1.07023 D1 0.59656 0.00016 0.00000 0.01437 0.01396 0.61052 D2 -2.94817 0.00010 0.00000 -0.02456 -0.02423 -2.97240 D3 -1.19551 0.00044 0.00000 -0.01005 -0.01022 -1.20573 D4 -1.63027 0.00042 0.00000 -0.02301 -0.02191 -1.65219 D5 -2.71150 -0.00004 0.00000 0.01628 0.01583 -2.69567 D6 0.02695 -0.00011 0.00000 -0.02264 -0.02235 0.00460 D7 1.77961 0.00023 0.00000 -0.00814 -0.00834 1.77127 D8 1.34485 0.00021 0.00000 -0.02110 -0.02004 1.32481 D9 -0.00093 0.00003 0.00000 0.02018 0.02060 0.01967 D10 2.97388 -0.00022 0.00000 0.01134 0.01162 2.98551 D11 -2.97651 0.00023 0.00000 0.01791 0.01836 -2.95815 D12 -0.00170 -0.00002 0.00000 0.00907 0.00939 0.00769 D13 -0.55109 -0.00024 0.00000 -0.11909 -0.11907 -0.67017 D14 1.55917 -0.00016 0.00000 -0.13326 -0.13300 1.42617 D15 -2.71182 -0.00018 0.00000 -0.13167 -0.13090 -2.84272 D16 2.97578 -0.00014 0.00000 -0.07914 -0.07964 2.89614 D17 -1.19714 -0.00005 0.00000 -0.09332 -0.09356 -1.29070 D18 0.81505 -0.00007 0.00000 -0.09173 -0.09147 0.72359 D19 1.16882 -0.00008 0.00000 -0.08064 -0.08126 1.08756 D20 -3.00410 0.00001 0.00000 -0.09481 -0.09518 -3.09928 D21 -0.99190 -0.00002 0.00000 -0.09323 -0.09309 -1.08499 D22 1.25905 -0.00007 0.00000 -0.02970 -0.03109 1.22795 D23 -2.91387 0.00001 0.00000 -0.04387 -0.04502 -2.95889 D24 -0.90168 -0.00001 0.00000 -0.04228 -0.04292 -0.94460 D25 2.98010 0.00026 0.00000 -0.07527 -0.07573 2.90437 D26 1.03881 0.00006 0.00000 -0.08707 -0.08735 0.95146 D27 -1.19536 0.00023 0.00000 -0.10036 -0.10099 -1.29635 D28 0.87081 0.00001 0.00000 -0.06832 -0.06816 0.80265 D29 -1.07048 -0.00019 0.00000 -0.08012 -0.07978 -1.15026 D30 2.97853 -0.00002 0.00000 -0.09340 -0.09342 2.88511 D31 -1.18846 0.00010 0.00000 -0.07635 -0.07631 -1.26477 D32 -3.12975 -0.00009 0.00000 -0.08815 -0.08793 3.06551 D33 0.91926 0.00007 0.00000 -0.10143 -0.10157 0.81769 D34 1.92774 0.00033 0.00000 -0.07774 -0.07767 1.85007 D35 -0.19906 0.00001 0.00000 -0.11386 -0.11354 -0.31261 D36 -2.21926 0.00002 0.00000 -0.09366 -0.09464 -2.31390 D37 -0.03482 0.00013 0.00000 0.17417 0.17392 0.13910 D38 2.04924 0.00019 0.00000 0.18777 0.18764 2.23688 D39 -2.20055 0.00020 0.00000 0.17358 0.17410 -2.02645 D40 -2.12832 0.00010 0.00000 0.19595 0.19588 -1.93243 D41 -0.04426 0.00016 0.00000 0.20955 0.20961 0.16535 D42 1.98914 0.00017 0.00000 0.19536 0.19607 2.18520 D43 2.12833 -0.00003 0.00000 0.19154 0.19077 2.31910 D44 -2.07080 0.00004 0.00000 0.20514 0.20450 -1.86630 D45 -0.03740 0.00004 0.00000 0.19095 0.19096 0.15356 D46 0.60590 0.00007 0.00000 -0.14720 -0.14720 0.45870 D47 -2.94001 0.00005 0.00000 -0.07473 -0.07360 -3.01360 D48 -1.12819 0.00005 0.00000 -0.09375 -0.09208 -1.22027 D49 -1.49781 -0.00004 0.00000 -0.15444 -0.15491 -1.65272 D50 1.23947 -0.00006 0.00000 -0.08198 -0.08131 1.15816 D51 3.05129 -0.00006 0.00000 -0.10100 -0.09979 2.95149 D52 2.76973 -0.00003 0.00000 -0.14460 -0.14566 2.62407 D53 -0.77618 -0.00004 0.00000 -0.07214 -0.07206 -0.84823 D54 1.03564 -0.00004 0.00000 -0.09116 -0.09054 0.94510 D55 -0.61251 -0.00012 0.00000 0.04290 0.04367 -0.56885 D56 2.69637 0.00013 0.00000 0.05192 0.05282 2.74920 D57 2.95315 -0.00018 0.00000 -0.03752 -0.03706 2.91610 D58 -0.02114 0.00008 0.00000 -0.02850 -0.02790 -0.04905 D59 1.20246 -0.00067 0.00000 -0.02934 -0.03029 1.17217 D60 -1.77184 -0.00041 0.00000 -0.02031 -0.02114 -1.79297 D61 1.06716 0.00032 0.00000 -0.06450 -0.06479 1.00236 D62 -0.87179 -0.00009 0.00000 -0.07675 -0.07682 -0.94861 D63 -2.97935 -0.00006 0.00000 -0.08474 -0.08499 -3.06434 D64 -1.03691 0.00010 0.00000 -0.07703 -0.07706 -1.11396 D65 -2.97586 -0.00030 0.00000 -0.08928 -0.08908 -3.06494 D66 1.19977 -0.00028 0.00000 -0.09728 -0.09725 1.10252 D67 3.12880 0.00027 0.00000 -0.06628 -0.06623 3.06256 D68 1.18985 -0.00013 0.00000 -0.07853 -0.07826 1.11159 D69 -0.91771 -0.00011 0.00000 -0.08653 -0.08643 -1.00414 D70 -1.93223 -0.00012 0.00000 -0.05803 -0.05649 -1.98872 D71 0.01328 0.00002 0.00000 -0.02787 -0.02809 -0.01481 D72 2.67637 -0.00016 0.00000 -0.10274 -0.10116 2.57522 D73 1.20807 -0.00003 0.00000 -0.04104 -0.04020 1.16787 D74 -3.12961 0.00011 0.00000 -0.01087 -0.01179 -3.14141 D75 -0.46652 -0.00007 0.00000 -0.08574 -0.08486 -0.55138 D76 -0.01405 -0.00014 0.00000 -0.00993 -0.00932 -0.02337 D77 3.12857 -0.00021 0.00000 -0.02332 -0.02231 3.10626 D78 -0.00191 -0.00011 0.00000 0.09720 0.09711 0.09520 D79 1.84600 -0.00004 0.00000 0.08639 0.08689 1.93289 D80 -1.80812 -0.00026 0.00000 0.16165 0.16210 -1.64602 D81 -1.85503 0.00004 0.00000 0.06291 0.06239 -1.79264 D82 -0.00712 0.00011 0.00000 0.05210 0.05216 0.04505 D83 2.62195 -0.00011 0.00000 0.12736 0.12738 2.74933 D84 1.80028 0.00014 0.00000 0.15374 0.15322 1.95350 D85 -2.63499 0.00021 0.00000 0.14293 0.14300 -2.49200 D86 -0.00592 -0.00001 0.00000 0.21819 0.21821 0.21228 D87 1.76899 -0.00022 0.00000 0.04369 0.04378 1.81277 D88 -1.94803 -0.00028 0.00000 -0.04884 -0.04705 -1.99508 D89 1.94763 0.00040 0.00000 -0.06887 -0.07097 1.87666 D90 -1.19165 0.00028 0.00000 -0.10097 -0.10270 -1.29435 D91 -0.00125 -0.00020 0.00000 -0.06024 -0.05995 -0.06120 D92 -3.14053 -0.00032 0.00000 -0.09235 -0.09168 3.05098 D93 -2.66576 0.00017 0.00000 -0.12387 -0.12450 -2.79026 D94 0.47815 0.00006 0.00000 -0.15597 -0.15623 0.32192 D95 0.00958 0.00021 0.00000 0.04274 0.04138 0.05096 D96 -3.13384 0.00030 0.00000 0.06812 0.06646 -3.06737 Item Value Threshold Converged? Maximum Force 0.003208 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.353713 0.001800 NO RMS Displacement 0.085148 0.001200 NO Predicted change in Energy=-5.143830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638526 1.176938 0.402674 2 6 0 -0.294602 1.115528 0.022299 3 6 0 0.593388 2.276543 0.319616 4 6 0 -0.094659 3.624315 0.132007 5 6 0 -1.557370 3.514438 -0.125214 6 6 0 -2.282948 2.413803 0.337920 7 1 0 0.044735 4.242884 1.063334 8 1 0 0.402241 4.200981 -0.695587 9 1 0 0.914151 2.171495 1.395000 10 1 0 1.531868 2.232138 -0.295731 11 1 0 0.202556 0.139062 -0.093653 12 1 0 -2.213306 0.259394 0.594367 13 1 0 -3.370848 2.480864 0.485508 14 1 0 -2.077966 4.448378 -0.391304 15 6 0 0.671887 1.778301 -2.565261 16 6 0 -0.698046 1.471516 -2.052079 17 6 0 -1.435416 2.646031 -2.156955 18 6 0 -0.568046 3.674532 -2.788324 19 8 0 0.718014 3.122458 -2.983369 20 8 0 1.697157 1.132505 -2.700478 21 8 0 -0.731681 4.819882 -3.175172 22 1 0 -1.087924 0.458691 -2.190903 23 1 0 -2.522227 2.716793 -2.205426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398066 0.000000 3 C 2.489472 1.491603 0.000000 4 C 2.906276 2.519132 1.524827 0.000000 5 C 2.397740 2.714979 2.521115 1.489214 0.000000 6 C 1.396175 2.395548 2.879668 2.509253 1.397267 7 H 3.559475 3.313496 2.172702 1.126689 2.123681 8 H 3.809953 3.243604 2.184179 1.124440 2.153309 9 H 2.913763 2.111979 1.127109 2.173369 3.197336 10 H 3.413593 2.164245 1.123106 2.183279 3.349143 11 H 2.170970 1.101860 2.211869 3.505174 3.806769 12 H 1.099548 2.177534 3.467263 4.003141 3.397552 13 H 2.169797 3.397350 3.972963 3.487959 2.174847 14 H 3.394971 3.802544 3.515453 2.210529 1.101848 15 C 3.808975 2.840571 2.928638 3.357174 3.733308 16 C 2.645202 2.143021 2.817943 3.125516 2.936797 17 C 2.958241 2.897075 3.222727 2.827369 2.212911 18 C 4.191226 3.810890 3.600360 2.958876 2.845442 19 O 4.561098 3.753292 3.411864 3.258506 3.674244 20 O 4.556129 3.373560 3.412930 4.176445 4.785136 21 O 5.185980 4.912952 4.520833 3.573879 3.418799 22 H 2.746941 2.441119 3.526202 4.050143 3.718204 23 H 3.155038 3.533995 4.034441 3.490025 2.427853 6 7 8 9 10 6 C 0.000000 7 H 3.047929 0.000000 8 H 3.387091 1.795375 0.000000 9 H 3.376029 2.270801 2.958279 0.000000 10 H 3.871349 2.846352 2.304839 1.801061 0.000000 11 H 3.396826 4.266717 4.111129 2.617869 2.487745 12 H 2.170735 4.602920 4.903180 3.752083 4.325544 13 H 1.099911 3.886490 4.311610 4.391366 4.970797 14 H 2.171010 2.581483 2.511019 4.162672 4.236951 15 C 4.190869 4.431049 3.072095 3.987099 2.469070 16 C 3.018595 4.235328 3.240475 3.869302 2.938677 17 C 2.645117 3.887293 2.816105 4.285094 3.527072 18 C 3.782027 3.941293 2.366042 4.685747 3.564150 19 O 4.531990 4.252583 2.548896 4.484742 2.945917 20 O 5.168638 5.154730 3.887408 4.297154 2.649400 21 O 4.531828 4.347492 2.795918 5.532557 4.484558 22 H 3.412549 5.117919 4.296661 4.449798 3.687832 23 H 2.572483 4.427532 3.610393 5.006906 4.507496 11 12 13 14 15 11 H 0.000000 12 H 2.514804 0.000000 13 H 4.311458 2.507325 0.000000 14 H 4.884627 4.305514 2.512261 0.000000 15 C 3.002703 4.540339 5.113169 4.406484 0.000000 16 C 2.534156 3.281605 3.821257 3.677508 1.494721 17 C 3.636627 3.724369 3.279602 2.603623 2.315253 18 C 4.511611 5.080615 4.471970 2.936733 2.276595 19 O 4.185309 5.439666 5.400328 4.036629 1.408439 20 O 3.164853 5.187490 6.136224 5.529815 1.219227 21 O 5.681429 6.099401 5.082990 3.114550 3.404881 22 H 2.483135 3.010637 4.057598 4.487354 2.231244 23 H 4.304500 3.738059 2.831421 2.546919 3.348524 16 17 18 19 20 16 C 0.000000 17 C 1.390755 0.000000 18 C 2.326422 1.486194 0.000000 19 O 2.366038 2.355250 1.413075 0.000000 20 O 2.504465 3.521249 3.405990 2.235769 0.000000 21 O 3.531859 2.501527 1.219940 2.240458 4.440872 22 H 1.094117 2.215030 3.311921 3.314373 2.910390 23 H 2.214016 1.090190 2.252966 3.356921 4.534120 21 22 23 21 O 0.000000 22 H 4.485051 0.000000 23 H 2.927362 2.675156 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 -2.350134 -0.490819 -0.742047 2 6 0 -1.464537 -1.295410 -0.018901 3 6 0 -1.070127 -0.878058 1.357739 4 6 0 -0.873116 0.627545 1.497176 5 6 0 -1.292883 1.396161 0.292692 6 6 0 -2.268696 0.892478 -0.571282 7 1 0 -1.479455 0.999957 2.370728 8 1 0 0.198655 0.856249 1.748902 9 1 0 -1.899573 -1.207880 2.045933 10 1 0 -0.146449 -1.421922 1.692997 11 1 0 -1.387726 -2.371604 -0.242516 12 1 0 -2.981018 -0.917391 -1.535160 13 1 0 -2.841309 1.566745 -1.224951 14 1 0 -1.055957 2.472235 0.292963 15 6 0 1.364382 -1.170718 -0.243648 16 6 0 0.263267 -0.658458 -1.115041 17 6 0 0.325506 0.729872 -1.061505 18 6 0 1.490925 1.102210 -0.217743 19 8 0 2.072218 -0.079016 0.295661 20 8 0 1.760661 -2.281126 0.066952 21 8 0 2.035030 2.151225 0.085195 22 1 0 -0.023536 -1.251187 -1.988830 23 1 0 -0.074425 1.417308 -1.807161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237640 0.8763201 0.6724016 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 470.3938352542 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999028 -0.032448 -0.000464 0.029841 Ang= -5.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.488985013333E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-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 0.004740434 -0.001258855 -0.001229060 2 6 -0.002927111 -0.000055628 0.002440148 3 6 -0.001911398 0.000813323 0.000470171 4 6 -0.000317322 -0.000885783 0.001837732 5 6 -0.002549988 -0.005925962 0.002083265 6 6 0.003250418 0.006959004 -0.002574220 7 1 -0.000402600 -0.000728297 0.000048844 8 1 0.000255015 -0.000143928 0.000416613 9 1 0.000251612 0.000563189 -0.000353883 10 1 -0.000815907 -0.000254139 -0.000804378 11 1 0.000586879 0.000204155 -0.000159346 12 1 0.000266932 0.000099128 -0.000115789 13 1 0.000340131 0.000298331 0.000002722 14 1 0.000546758 0.000182589 0.000304380 15 6 -0.000131887 0.000025821 0.000265559 16 6 0.010787597 -0.014162590 -0.004391857 17 6 -0.011926043 0.014852382 -0.000816398 18 6 0.000565703 -0.000761571 0.000145217 19 8 -0.001563032 0.000499753 -0.000579687 20 8 0.002239905 -0.000596974 -0.000294762 21 8 0.001008576 0.000245703 0.000847234 22 1 -0.000593748 -0.001093321 0.004625554 23 1 -0.001700926 0.001123668 -0.002168061 ------------------------------------------------------------------- Cartesian Forces: Max 0.014852382 RMS 0.003626127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015364170 RMS 0.001600056 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 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 --- -0.08523 0.00161 0.00448 0.00864 0.00967 Eigenvalues --- 0.01135 0.01280 0.01452 0.01894 0.01971 Eigenvalues --- 0.02300 0.02371 0.02715 0.03013 0.03547 Eigenvalues --- 0.03829 0.04015 0.04046 0.04190 0.04446 Eigenvalues --- 0.04658 0.04737 0.05300 0.06637 0.07671 Eigenvalues --- 0.08690 0.08800 0.09271 0.10494 0.11069 Eigenvalues --- 0.11215 0.11247 0.12286 0.12529 0.15129 Eigenvalues --- 0.15380 0.16167 0.18622 0.20206 0.27695 Eigenvalues --- 0.31658 0.32675 0.36063 0.38103 0.38593 Eigenvalues --- 0.39047 0.39205 0.40005 0.40448 0.40821 Eigenvalues --- 0.41531 0.41642 0.42668 0.45024 0.46642 Eigenvalues --- 0.49323 0.51401 0.54626 0.61841 0.64175 Eigenvalues --- 0.69757 0.91066 1.055391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D55 D56 1 0.56819 0.38334 0.21713 0.16038 0.14959 D83 D94 D46 D93 D75 1 0.14890 -0.14515 -0.13805 -0.13476 0.13058 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05242 -0.11464 0.00070 -0.08523 2 R2 -0.03791 0.08456 -0.00133 0.00161 3 R3 -0.00613 0.00402 -0.00043 0.00448 4 R4 0.04897 -0.01625 0.00123 0.00864 5 R5 -0.00276 -0.00353 0.00205 0.00967 6 R6 -0.16879 0.38334 -0.00043 0.01135 7 R7 0.17495 0.21713 -0.00076 0.01280 8 R8 0.04508 0.00852 -0.00034 0.01452 9 R9 -0.00773 0.00838 -0.00015 0.01894 10 R10 -0.00599 0.00178 -0.00015 0.01971 11 R11 0.05121 -0.02555 -0.00108 0.02300 12 R12 -0.00765 0.00840 0.00005 0.02371 13 R13 -0.00629 0.00240 -0.00044 0.02715 14 R14 0.05386 -0.12959 0.00009 0.03013 15 R15 -0.00277 0.00026 0.00027 0.03547 16 R16 -0.24032 0.56819 0.00001 0.03829 17 R17 -0.00620 0.00362 0.00034 0.04015 18 R18 0.03683 0.02447 -0.00013 0.04046 19 R19 -0.00747 -0.00752 -0.00028 0.04190 20 R20 -0.06654 -0.06387 -0.00002 0.04446 21 R21 0.05584 -0.10665 0.00040 0.04658 22 R22 0.00244 -0.02672 0.00020 0.04737 23 R23 0.03732 0.01529 -0.00163 0.05300 24 R24 0.00040 -0.02008 0.00056 0.06637 25 R25 -0.00941 0.01056 -0.00036 0.07671 26 R26 -0.07353 0.06209 0.00167 0.08690 27 A1 -0.01677 0.01748 0.00091 0.08800 28 A2 0.00261 0.01637 0.00001 0.09271 29 A3 0.01736 -0.03742 -0.00050 0.10494 30 A4 -0.04902 0.02584 0.00034 0.11069 31 A5 -0.01379 0.01408 -0.00007 0.11215 32 A6 0.07333 -0.00446 0.00092 0.11247 33 A7 0.07742 0.00259 0.00088 0.12286 34 A8 -0.01288 0.00485 0.00001 0.12529 35 A9 0.07613 -0.05862 -0.00097 0.15129 36 A10 0.05551 -0.08711 -0.00150 0.15380 37 A11 0.02684 -0.04182 -0.00002 0.16167 38 A12 0.03754 -0.01668 0.00395 0.18622 39 A13 -0.02884 0.02254 0.00513 0.20206 40 A14 0.00597 -0.01870 0.00660 0.27695 41 A15 0.00438 0.00735 -0.00069 0.31658 42 A16 0.00792 -0.02547 -0.00115 0.32675 43 A17 0.01069 0.01487 0.01028 0.36063 44 A18 0.00168 -0.00429 0.00111 0.38103 45 A19 -0.02785 0.00401 0.00665 0.38593 46 A20 0.00719 -0.01782 -0.00013 0.39047 47 A21 0.01078 0.02244 0.00016 0.39205 48 A22 0.00360 -0.02036 0.00093 0.40005 49 A23 0.00523 0.01351 -0.00204 0.40448 50 A24 0.00307 -0.00385 0.00096 0.40821 51 A25 -0.04418 0.04440 0.00023 0.41531 52 A26 -0.00812 0.00196 -0.00234 0.41642 53 A27 0.09056 -0.10626 -0.00612 0.42668 54 A28 -0.00847 0.00556 -0.00473 0.45024 55 A29 0.08055 -0.03768 -0.00146 0.46642 56 A30 0.00984 -0.01118 -0.00019 0.49323 57 A31 -0.01584 0.02246 -0.00113 0.51401 58 A32 0.01673 -0.03738 -0.00731 0.54626 59 A33 0.00286 0.01721 -0.00540 0.61841 60 A34 -0.00293 -0.00810 0.00060 0.64175 61 A35 -0.00591 0.00102 0.00432 0.69757 62 A36 0.00851 0.00669 -0.00127 0.91066 63 A37 -0.00270 -0.04063 0.00295 1.05539 64 A38 -0.00659 -0.01394 0.000001000.00000 65 A39 0.17900 -0.06218 0.000001000.00000 66 A40 -0.00984 0.01719 0.000001000.00000 67 A41 -0.03287 0.01314 0.000001000.00000 68 A42 -0.06779 0.03997 0.000001000.00000 69 A43 0.00829 -0.01539 0.000001000.00000 70 A44 -0.01004 -0.00503 0.000001000.00000 71 A45 0.18379 -0.11799 0.000001000.00000 72 A46 -0.00924 0.01073 0.000001000.00000 73 A47 -0.05467 0.05598 0.000001000.00000 74 A48 -0.02413 -0.00196 0.000001000.00000 75 A49 -0.00307 -0.00397 0.000001000.00000 76 A50 0.00352 0.01836 0.000001000.00000 77 A51 -0.00075 -0.01461 0.000001000.00000 78 A52 0.02533 -0.01414 0.000001000.00000 79 A53 -0.15735 0.09111 0.000001000.00000 80 D1 0.17374 -0.09953 0.000001000.00000 81 D2 -0.02059 0.01468 0.000001000.00000 82 D3 0.05262 -0.03431 0.000001000.00000 83 D4 0.07364 -0.00618 0.000001000.00000 84 D5 0.19732 -0.12756 0.000001000.00000 85 D6 0.00299 -0.01336 0.000001000.00000 86 D7 0.07620 -0.06235 0.000001000.00000 87 D8 0.09722 -0.03421 0.000001000.00000 88 D9 -0.00364 -0.04062 0.000001000.00000 89 D10 0.02040 -0.02418 0.000001000.00000 90 D11 -0.02568 -0.01798 0.000001000.00000 91 D12 -0.00164 -0.00154 0.000001000.00000 92 D13 -0.15319 0.11285 0.000001000.00000 93 D14 -0.15654 0.08214 0.000001000.00000 94 D15 -0.14891 0.07024 0.000001000.00000 95 D16 0.03359 0.00092 0.000001000.00000 96 D17 0.03024 -0.02980 0.000001000.00000 97 D18 0.03786 -0.04170 0.000001000.00000 98 D19 -0.03543 0.08004 0.000001000.00000 99 D20 -0.03878 0.04932 0.000001000.00000 100 D21 -0.03115 0.03742 0.000001000.00000 101 D22 -0.03875 0.06904 0.000001000.00000 102 D23 -0.04210 0.03833 0.000001000.00000 103 D24 -0.03447 0.02643 0.000001000.00000 104 D25 -0.02225 0.01117 0.000001000.00000 105 D26 -0.00790 0.01460 0.000001000.00000 106 D27 -0.01233 0.00317 0.000001000.00000 107 D28 -0.00462 -0.00315 0.000001000.00000 108 D29 0.00973 0.00028 0.000001000.00000 109 D30 0.00530 -0.01116 0.000001000.00000 110 D31 -0.01726 0.01768 0.000001000.00000 111 D32 -0.00291 0.02111 0.000001000.00000 112 D33 -0.00734 0.00967 0.000001000.00000 113 D34 0.02173 0.00243 0.000001000.00000 114 D35 -0.00198 0.00310 0.000001000.00000 115 D36 -0.01912 0.01931 0.000001000.00000 116 D37 -0.01663 0.00749 0.000001000.00000 117 D38 -0.02520 -0.02836 0.000001000.00000 118 D39 -0.01132 -0.03063 0.000001000.00000 119 D40 -0.01132 0.03411 0.000001000.00000 120 D41 -0.01990 -0.00174 0.000001000.00000 121 D42 -0.00602 -0.00401 0.000001000.00000 122 D43 -0.02406 0.04564 0.000001000.00000 123 D44 -0.03264 0.00979 0.000001000.00000 124 D45 -0.01876 0.00752 0.000001000.00000 125 D46 0.17780 -0.13805 0.000001000.00000 126 D47 -0.02180 0.03203 0.000001000.00000 127 D48 0.03609 -0.03737 0.000001000.00000 128 D49 0.18388 -0.10386 0.000001000.00000 129 D50 -0.01572 0.06623 0.000001000.00000 130 D51 0.04217 -0.00318 0.000001000.00000 131 D52 0.17549 -0.09508 0.000001000.00000 132 D53 -0.02410 0.07500 0.000001000.00000 133 D54 0.03378 0.00560 0.000001000.00000 134 D55 -0.18119 0.16038 0.000001000.00000 135 D56 -0.20676 0.14959 0.000001000.00000 136 D57 0.02633 -0.01592 0.000001000.00000 137 D58 0.00075 -0.02671 0.000001000.00000 138 D59 -0.03190 0.01877 0.000001000.00000 139 D60 -0.05748 0.00798 0.000001000.00000 140 D61 -0.00283 0.05823 0.000001000.00000 141 D62 0.00873 0.05296 0.000001000.00000 142 D63 0.00529 0.07336 0.000001000.00000 143 D64 0.01824 0.03129 0.000001000.00000 144 D65 0.02980 0.02602 0.000001000.00000 145 D66 0.02636 0.04643 0.000001000.00000 146 D67 0.01168 0.03347 0.000001000.00000 147 D68 0.02323 0.02820 0.000001000.00000 148 D69 0.01979 0.04860 0.000001000.00000 149 D70 0.01377 0.00379 0.000001000.00000 150 D71 0.00206 -0.02228 0.000001000.00000 151 D72 -0.18474 0.09606 0.000001000.00000 152 D73 0.04257 0.03831 0.000001000.00000 153 D74 0.03086 0.01224 0.000001000.00000 154 D75 -0.15594 0.13058 0.000001000.00000 155 D76 0.00008 0.03704 0.000001000.00000 156 D77 -0.02300 0.00949 0.000001000.00000 157 D78 -0.00268 -0.03773 0.000001000.00000 158 D79 -0.01425 -0.04549 0.000001000.00000 159 D80 -0.22605 0.10454 0.000001000.00000 160 D81 0.00755 0.00662 0.000001000.00000 161 D82 -0.00403 -0.00114 0.000001000.00000 162 D83 -0.21583 0.14890 0.000001000.00000 163 D84 0.19586 -0.11129 0.000001000.00000 164 D85 0.18429 -0.11906 0.000001000.00000 165 D86 -0.02751 0.03098 0.000001000.00000 166 D87 0.09191 -0.07933 0.000001000.00000 167 D88 -0.11083 0.05336 0.000001000.00000 168 D89 0.00668 0.00825 0.000001000.00000 169 D90 -0.00673 -0.00214 0.000001000.00000 170 D91 0.00436 0.02397 0.000001000.00000 171 D92 -0.00905 0.01358 0.000001000.00000 172 D93 0.21358 -0.13476 0.000001000.00000 173 D94 0.20017 -0.14515 0.000001000.00000 174 D95 -0.00209 -0.03859 0.000001000.00000 175 D96 0.00842 -0.03097 0.000001000.00000 RFO step: Lambda0=5.753809299D-06 Lambda=-2.35339941D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03171643 RMS(Int)= 0.00066232 Iteration 2 RMS(Cart)= 0.00068888 RMS(Int)= 0.00021600 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00021600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64196 -0.00367 0.00000 -0.00725 -0.00731 2.63465 R2 2.63839 0.00393 0.00000 0.00141 0.00147 2.63986 R3 2.07784 -0.00024 0.00000 -0.00025 -0.00025 2.07759 R4 2.81872 -0.00149 0.00000 -0.00402 -0.00407 2.81465 R5 2.08221 0.00010 0.00000 0.00092 0.00092 2.08314 R6 4.04972 0.00074 0.00000 0.02460 0.02433 4.07406 R7 4.61305 -0.00047 0.00000 -0.06457 -0.06467 4.54837 R8 2.88150 -0.00173 0.00000 -0.00599 -0.00606 2.87545 R9 2.12993 -0.00032 0.00000 -0.00108 -0.00108 2.12884 R10 2.12236 -0.00023 0.00000 0.00079 0.00079 2.12316 R11 2.81421 -0.00071 0.00000 -0.00043 -0.00044 2.81377 R12 2.12913 -0.00041 0.00000 -0.00118 -0.00118 2.12795 R13 2.12488 -0.00027 0.00000 -0.00031 -0.00031 2.12458 R14 2.64045 -0.00628 0.00000 -0.00958 -0.00946 2.63099 R15 2.08219 -0.00018 0.00000 0.00079 0.00079 2.08298 R16 4.18180 0.00070 0.00000 -0.04015 -0.03996 4.14183 R17 2.07853 -0.00032 0.00000 -0.00046 -0.00046 2.07807 R18 2.82461 0.00080 0.00000 -0.00842 -0.00836 2.81626 R19 2.66156 0.00165 0.00000 0.00061 0.00056 2.66212 R20 2.30401 0.00223 0.00000 0.00440 0.00440 2.30841 R21 2.62815 0.01536 0.00000 0.04298 0.04308 2.67122 R22 2.06758 0.00019 0.00000 -0.00235 -0.00195 2.06563 R23 2.80850 -0.00054 0.00000 0.00045 0.00044 2.80894 R24 2.06016 0.00186 0.00000 0.00354 0.00354 2.06370 R25 2.67032 0.00055 0.00000 -0.00553 -0.00562 2.66470 R26 2.30535 -0.00017 0.00000 0.00036 0.00036 2.30571 A1 2.06007 0.00022 0.00000 0.00116 0.00095 2.06101 A2 2.10979 -0.00032 0.00000 -0.00108 -0.00096 2.10883 A3 2.10141 0.00020 0.00000 -0.00049 -0.00040 2.10101 A4 2.07585 -0.00151 0.00000 0.00462 0.00459 2.08043 A5 2.09588 0.00117 0.00000 0.00476 0.00485 2.10072 A6 1.64596 -0.00028 0.00000 -0.01108 -0.01110 1.63486 A7 1.51686 0.00003 0.00000 -0.03058 -0.03059 1.48627 A8 2.02879 0.00024 0.00000 -0.00432 -0.00442 2.02437 A9 1.74743 0.00121 0.00000 -0.00279 -0.00254 1.74489 A10 2.19398 0.00139 0.00000 0.00993 0.00947 2.20345 A11 1.70146 -0.00068 0.00000 0.00245 0.00220 1.70366 A12 1.38246 -0.00061 0.00000 0.01262 0.01310 1.39556 A13 1.97668 0.00099 0.00000 0.00348 0.00297 1.97965 A14 1.86195 0.00001 0.00000 0.00624 0.00634 1.86829 A15 1.93636 -0.00062 0.00000 -0.00856 -0.00834 1.92802 A16 1.90518 -0.00093 0.00000 -0.00180 -0.00157 1.90361 A17 1.92260 0.00015 0.00000 -0.00075 -0.00071 1.92189 A18 1.85591 0.00035 0.00000 0.00161 0.00154 1.85745 A19 1.98148 0.00082 0.00000 0.00168 0.00128 1.98276 A20 1.90470 -0.00068 0.00000 -0.00019 0.00000 1.90470 A21 1.92245 -0.00012 0.00000 -0.00311 -0.00306 1.91939 A22 1.88052 -0.00008 0.00000 -0.00265 -0.00248 1.87804 A23 1.92278 -0.00025 0.00000 -0.00106 -0.00097 1.92181 A24 1.84643 0.00026 0.00000 0.00566 0.00560 1.85202 A25 2.10704 -0.00134 0.00000 -0.00716 -0.00746 2.09958 A26 2.03001 -0.00009 0.00000 -0.01035 -0.01038 2.01962 A27 1.70460 0.00197 0.00000 0.02044 0.02037 1.72497 A28 2.09713 0.00118 0.00000 0.00799 0.00785 2.10498 A29 1.59462 0.00007 0.00000 0.01077 0.01083 1.60545 A30 1.70817 -0.00132 0.00000 -0.00234 -0.00219 1.70598 A31 2.06407 0.00097 0.00000 -0.00021 -0.00024 2.06383 A32 2.09938 0.00001 0.00000 0.00067 0.00069 2.10007 A33 2.10605 -0.00080 0.00000 0.00028 0.00028 2.10633 A34 1.90479 -0.00100 0.00000 -0.00018 -0.00012 1.90467 A35 2.34630 0.00125 0.00000 0.00572 0.00568 2.35198 A36 2.03201 -0.00024 0.00000 -0.00547 -0.00551 2.02651 A37 1.76592 0.00102 0.00000 -0.00648 -0.00601 1.75990 A38 1.88925 -0.00091 0.00000 -0.00503 -0.00545 1.88380 A39 1.60693 -0.00067 0.00000 -0.04710 -0.04666 1.56028 A40 1.86158 -0.00114 0.00000 0.00187 0.00156 1.86315 A41 2.06352 0.00088 0.00000 0.02767 0.02676 2.09028 A42 2.19355 0.00075 0.00000 0.00860 0.00755 2.20110 A43 1.86648 -0.00259 0.00000 -0.00312 -0.00338 1.86310 A44 1.72200 0.00147 0.00000 0.00879 0.00905 1.73105 A45 1.53120 0.00098 0.00000 0.02285 0.02292 1.55412 A46 1.88288 -0.00175 0.00000 -0.01404 -0.01404 1.86884 A47 2.19780 0.00153 0.00000 0.00407 0.00388 2.20168 A48 2.11531 0.00033 0.00000 -0.00299 -0.00335 2.11196 A49 1.89592 0.00023 0.00000 0.00771 0.00761 1.90353 A50 2.35485 0.00072 0.00000 0.00015 0.00014 2.35499 A51 2.03209 -0.00094 0.00000 -0.00748 -0.00748 2.02461 A52 1.87767 0.00372 0.00000 0.00657 0.00644 1.88411 A53 1.07023 0.00056 0.00000 0.03981 0.03970 1.10993 D1 0.61052 -0.00036 0.00000 -0.00351 -0.00352 0.60700 D2 -2.97240 -0.00054 0.00000 0.00818 0.00828 -2.96412 D3 -1.20573 -0.00127 0.00000 0.00525 0.00502 -1.20071 D4 -1.65219 -0.00148 0.00000 0.00330 0.00369 -1.64850 D5 -2.69567 0.00036 0.00000 -0.00634 -0.00637 -2.70204 D6 0.00460 0.00018 0.00000 0.00536 0.00543 0.01003 D7 1.77127 -0.00056 0.00000 0.00243 0.00217 1.77344 D8 1.32481 -0.00076 0.00000 0.00048 0.00084 1.32565 D9 0.01967 -0.00022 0.00000 -0.00977 -0.00969 0.00998 D10 2.98551 0.00084 0.00000 -0.00501 -0.00497 2.98053 D11 -2.95815 -0.00088 0.00000 -0.00690 -0.00680 -2.96495 D12 0.00769 0.00018 0.00000 -0.00214 -0.00208 0.00561 D13 -0.67017 0.00076 0.00000 0.03904 0.03900 -0.63117 D14 1.42617 0.00019 0.00000 0.04306 0.04312 1.46929 D15 -2.84272 0.00029 0.00000 0.04411 0.04421 -2.79851 D16 2.89614 0.00068 0.00000 0.02564 0.02552 2.92166 D17 -1.29070 0.00012 0.00000 0.02966 0.02964 -1.26107 D18 0.72359 0.00022 0.00000 0.03071 0.03073 0.75432 D19 1.08756 0.00072 0.00000 0.02565 0.02570 1.11326 D20 -3.09928 0.00016 0.00000 0.02967 0.02982 -3.06946 D21 -1.08499 0.00026 0.00000 0.03072 0.03091 -1.05408 D22 1.22795 0.00053 0.00000 0.00625 0.00573 1.23368 D23 -2.95889 -0.00004 0.00000 0.01027 0.00985 -2.94904 D24 -0.94460 0.00007 0.00000 0.01132 0.01095 -0.93365 D25 2.90437 -0.00161 0.00000 0.02726 0.02709 2.93146 D26 0.95146 -0.00048 0.00000 0.02974 0.02980 0.98126 D27 -1.29635 -0.00072 0.00000 0.04316 0.04301 -1.25334 D28 0.80265 -0.00022 0.00000 0.02580 0.02557 0.82821 D29 -1.15026 0.00092 0.00000 0.02828 0.02828 -1.12198 D30 2.88511 0.00068 0.00000 0.04170 0.04149 2.92660 D31 -1.26477 -0.00058 0.00000 0.03033 0.03021 -1.23456 D32 3.06551 0.00055 0.00000 0.03281 0.03292 3.09843 D33 0.81769 0.00032 0.00000 0.04622 0.04614 0.86383 D34 1.85007 -0.00077 0.00000 0.03370 0.03351 1.88358 D35 -0.31261 0.00059 0.00000 0.04892 0.04903 -0.26358 D36 -2.31390 0.00054 0.00000 0.04419 0.04390 -2.27000 D37 0.13910 -0.00030 0.00000 -0.05568 -0.05577 0.08332 D38 2.23688 -0.00034 0.00000 -0.05808 -0.05810 2.17878 D39 -2.02645 -0.00048 0.00000 -0.05312 -0.05308 -2.07953 D40 -1.93243 -0.00030 0.00000 -0.06450 -0.06457 -1.99701 D41 0.16535 -0.00035 0.00000 -0.06690 -0.06690 0.09845 D42 2.18520 -0.00048 0.00000 -0.06194 -0.06187 2.12333 D43 2.31910 -0.00026 0.00000 -0.06496 -0.06512 2.25399 D44 -1.86630 -0.00031 0.00000 -0.06736 -0.06744 -1.93374 D45 0.15356 -0.00044 0.00000 -0.06241 -0.06242 0.09114 D46 0.45870 0.00013 0.00000 0.04538 0.04538 0.50409 D47 -3.01360 -0.00042 0.00000 0.01585 0.01610 -2.99751 D48 -1.22027 -0.00090 0.00000 0.02157 0.02176 -1.19851 D49 -1.65272 0.00052 0.00000 0.04640 0.04631 -1.60641 D50 1.15816 -0.00003 0.00000 0.01687 0.01702 1.17518 D51 2.95149 -0.00050 0.00000 0.02260 0.02269 2.97418 D52 2.62407 0.00038 0.00000 0.04170 0.04155 2.66562 D53 -0.84823 -0.00016 0.00000 0.01218 0.01226 -0.83597 D54 0.94510 -0.00064 0.00000 0.01790 0.01793 0.96303 D55 -0.56885 0.00040 0.00000 -0.01046 -0.01041 -0.57926 D56 2.74920 -0.00075 0.00000 -0.01527 -0.01519 2.73401 D57 2.91610 0.00123 0.00000 0.02378 0.02391 2.94001 D58 -0.04905 0.00008 0.00000 0.01896 0.01913 -0.02991 D59 1.17217 0.00257 0.00000 0.01909 0.01892 1.19109 D60 -1.79297 0.00142 0.00000 0.01428 0.01414 -1.77883 D61 1.00236 -0.00119 0.00000 0.02356 0.02362 1.02598 D62 -0.94861 0.00087 0.00000 0.03626 0.03630 -0.91231 D63 -3.06434 0.00032 0.00000 0.03535 0.03532 -3.02902 D64 -1.11396 -0.00006 0.00000 0.02674 0.02670 -1.08727 D65 -3.06494 0.00200 0.00000 0.03943 0.03939 -3.02556 D66 1.10252 0.00145 0.00000 0.03853 0.03840 1.14092 D67 3.06256 -0.00113 0.00000 0.01700 0.01705 3.07962 D68 1.11159 0.00094 0.00000 0.02969 0.02974 1.14133 D69 -1.00414 0.00038 0.00000 0.02879 0.02875 -0.97538 D70 -1.98872 0.00082 0.00000 0.01454 0.01491 -1.97381 D71 -0.01481 -0.00015 0.00000 0.00700 0.00701 -0.00780 D72 2.57522 0.00078 0.00000 0.06557 0.06610 2.64132 D73 1.16787 0.00048 0.00000 0.00860 0.00873 1.17660 D74 -3.14141 -0.00050 0.00000 0.00106 0.00082 -3.14059 D75 -0.55138 0.00043 0.00000 0.05962 0.05991 -0.49147 D76 -0.02337 0.00067 0.00000 0.01201 0.01209 -0.01129 D77 3.10626 0.00096 0.00000 0.01684 0.01708 3.12334 D78 0.09520 0.00000 0.00000 -0.03402 -0.03398 0.06122 D79 1.93289 -0.00013 0.00000 -0.03110 -0.03084 1.90205 D80 -1.64602 0.00009 0.00000 -0.06323 -0.06312 -1.70914 D81 -1.79264 -0.00027 0.00000 -0.02537 -0.02556 -1.81820 D82 0.04505 -0.00040 0.00000 -0.02246 -0.02241 0.02263 D83 2.74933 -0.00018 0.00000 -0.05459 -0.05470 2.69463 D84 1.95350 -0.00126 0.00000 -0.09712 -0.09718 1.85632 D85 -2.49200 -0.00139 0.00000 -0.09421 -0.09403 -2.58603 D86 0.21228 -0.00118 0.00000 -0.12634 -0.12632 0.08596 D87 1.81277 0.00095 0.00000 -0.02921 -0.02984 1.78293 D88 -1.99508 0.00144 0.00000 0.04121 0.04150 -1.95357 D89 1.87666 -0.00185 0.00000 0.02685 0.02660 1.90326 D90 -1.29435 -0.00133 0.00000 0.04438 0.04415 -1.25020 D91 -0.06120 0.00088 0.00000 0.03073 0.03073 -0.03047 D92 3.05098 0.00140 0.00000 0.04826 0.04828 3.09926 D93 -2.79026 0.00028 0.00000 0.05873 0.05864 -2.73162 D94 0.32192 0.00080 0.00000 0.07626 0.07619 0.39811 D95 0.05096 -0.00076 0.00000 -0.02508 -0.02547 0.02549 D96 -3.06737 -0.00121 0.00000 -0.03904 -0.03939 -3.10676 Item Value Threshold Converged? Maximum Force 0.015364 0.000450 NO RMS Force 0.001600 0.000300 NO Maximum Displacement 0.146420 0.001800 NO RMS Displacement 0.031707 0.001200 NO Predicted change in Energy=-1.373633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622883 1.173502 0.405243 2 6 0 -0.281471 1.123666 0.028531 3 6 0 0.594964 2.295781 0.305053 4 6 0 -0.115219 3.632397 0.148761 5 6 0 -1.570563 3.504241 -0.138671 6 6 0 -2.283542 2.401702 0.324419 7 1 0 -0.006993 4.221534 1.102292 8 1 0 0.384979 4.241613 -0.652899 9 1 0 0.957729 2.193686 1.366684 10 1 0 1.509161 2.265342 -0.347348 11 1 0 0.230186 0.153694 -0.083416 12 1 0 -2.186652 0.250998 0.604896 13 1 0 -3.372787 2.456568 0.465139 14 1 0 -2.091109 4.440568 -0.398120 15 6 0 0.655139 1.741820 -2.582499 16 6 0 -0.711066 1.462312 -2.056813 17 6 0 -1.441965 2.667786 -2.160460 18 6 0 -0.538415 3.674476 -2.776603 19 8 0 0.723788 3.086111 -2.998076 20 8 0 1.672432 1.081448 -2.728193 21 8 0 -0.654199 4.838563 -3.123319 22 1 0 -1.122227 0.451756 -2.124329 23 1 0 -2.526855 2.757908 -2.247003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394196 0.000000 3 C 2.487649 1.489448 0.000000 4 C 2.895686 2.517106 1.521620 0.000000 5 C 2.393934 2.712352 2.519280 1.488982 0.000000 6 C 1.396953 2.393578 2.880520 2.499418 1.392259 7 H 3.519585 3.290150 2.169439 1.126063 2.121144 8 H 3.816343 3.260382 2.178997 1.124278 2.152276 9 H 2.936785 2.114524 1.126536 2.168974 3.221166 10 H 3.401207 2.156634 1.123525 2.180269 3.326126 11 H 2.170867 1.102348 2.207376 3.503510 3.804197 12 H 1.099414 2.173353 3.465319 3.991585 3.393531 13 H 2.170716 3.394627 3.974234 3.477704 2.170304 14 H 3.396814 3.802455 3.508498 2.203716 1.102266 15 C 3.799865 2.841977 2.940825 3.409914 3.745954 16 C 2.641314 2.155898 2.824677 3.151009 2.930440 17 C 2.974633 2.919372 3.219662 2.832530 2.191762 18 C 4.189879 3.800188 3.561173 2.956116 2.837780 19 O 4.554944 3.744607 3.398805 3.302263 3.689860 20 O 4.548186 3.379208 3.440367 4.240271 4.805472 21 O 5.178973 4.886056 4.447458 3.528717 3.395329 22 H 2.677743 2.406895 3.500153 4.037013 3.668992 23 H 3.218992 3.590341 4.058609 3.510043 2.432400 6 7 8 9 10 6 C 0.000000 7 H 3.016546 0.000000 8 H 3.385473 1.798539 0.000000 9 H 3.411074 2.261142 2.932706 0.000000 10 H 3.854148 2.868252 2.294078 1.801976 0.000000 11 H 3.396866 4.243758 4.130297 2.606469 2.482840 12 H 2.171079 4.556696 4.911247 3.773790 4.315482 13 H 1.099667 3.853524 4.307807 4.431170 4.952789 14 H 2.171651 2.577354 2.497100 4.178329 4.206677 15 C 4.185865 4.490556 3.169433 3.986451 2.449352 16 C 3.004231 4.253114 3.301031 3.878160 2.914882 17 C 2.636982 3.888294 2.843834 4.292325 3.486901 18 C 3.779122 3.953165 2.384202 4.647367 3.475558 19 O 4.533367 4.316972 2.636253 4.461197 2.883891 20 O 5.168292 5.230031 3.993873 4.303010 2.663960 21 O 4.525478 4.319189 2.745763 5.454706 4.359771 22 H 3.338759 5.085868 4.335872 4.421279 3.656631 23 H 2.607354 4.439559 3.636114 5.051674 4.487842 11 12 13 14 15 11 H 0.000000 12 H 2.514826 0.000000 13 H 4.311097 2.508184 0.000000 14 H 4.885155 4.309022 2.514791 0.000000 15 C 2.991345 4.523032 5.101290 4.426809 0.000000 16 C 2.548084 3.275566 3.799151 3.677743 1.490298 17 C 3.664813 3.747348 3.265954 2.582632 2.330961 18 C 4.498878 5.086396 4.475026 2.941928 2.279782 19 O 4.163886 5.430463 5.401121 4.064231 1.408735 20 O 3.152086 5.166397 6.127198 5.556723 1.221557 21 O 5.654303 6.106861 5.093295 3.106416 3.405388 22 H 2.466412 2.936320 3.973617 4.452994 2.243483 23 H 4.366269 3.812304 2.856943 2.537635 3.357094 16 17 18 19 20 16 C 0.000000 17 C 1.413551 0.000000 18 C 2.332719 1.486425 0.000000 19 O 2.362521 2.359466 1.410099 0.000000 20 O 2.505369 3.540940 3.407929 2.234152 0.000000 21 O 3.541150 2.501988 1.220130 2.232850 4.436806 22 H 1.093084 2.239269 3.339494 3.333321 2.927675 23 H 2.238711 1.092061 2.252657 3.352388 4.547094 21 22 23 21 O 0.000000 22 H 4.523395 0.000000 23 H 2.933240 2.703028 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 -2.336673 -0.569346 -0.711870 2 6 0 -1.435585 -1.320034 0.041982 3 6 0 -1.034136 -0.832921 1.391061 4 6 0 -0.908685 0.681199 1.474904 5 6 0 -1.319662 1.383454 0.227906 6 6 0 -2.279690 0.822731 -0.610139 7 1 0 -1.562041 1.059962 2.310178 8 1 0 0.144113 0.964715 1.749192 9 1 0 -1.825205 -1.177350 2.115397 10 1 0 -0.074081 -1.318699 1.714517 11 1 0 -1.331641 -2.403762 -0.130931 12 1 0 -2.961829 -1.045510 -1.480740 13 1 0 -2.864083 1.453896 -1.295255 14 1 0 -1.110987 2.465355 0.197319 15 6 0 1.387481 -1.162163 -0.244733 16 6 0 0.272203 -0.682106 -1.108845 17 6 0 0.313471 0.730545 -1.079920 18 6 0 1.468548 1.116113 -0.227515 19 8 0 2.079658 -0.050922 0.275430 20 8 0 1.809881 -2.260396 0.083389 21 8 0 1.980232 2.173092 0.103680 22 1 0 -0.073130 -1.299620 -1.942065 23 1 0 -0.062911 1.401973 -1.854593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220237 0.8772649 0.6728115 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 470.3517524210 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.011506 0.000062 -0.009198 Ang= 1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501532899485E-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 -0.000235596 -0.000624650 -0.000197009 2 6 0.000456957 -0.000532561 0.000960169 3 6 0.000372795 0.000186260 0.000333789 4 6 0.000250167 0.000441983 0.000471450 5 6 0.000403756 0.000371330 -0.000686982 6 6 -0.000489563 0.000441158 0.000002316 7 1 -0.000246966 -0.000125666 0.000126144 8 1 0.000191988 0.000261147 0.000264784 9 1 0.000348953 0.000047776 -0.000111223 10 1 -0.000185939 -0.000041064 -0.000326694 11 1 0.000164826 0.000137221 -0.000153508 12 1 -0.000028656 -0.000020547 0.000004896 13 1 -0.000023198 -0.000006863 0.000093813 14 1 -0.000204673 -0.000147569 0.000001687 15 6 0.001224215 -0.001147798 -0.000424274 16 6 -0.001831077 0.003661239 -0.001735893 17 6 0.002207228 -0.004129099 0.000892693 18 6 -0.000423443 -0.000962363 0.000154925 19 8 0.000265007 -0.000332327 0.000051037 20 8 -0.001845397 0.001232588 0.000371740 21 8 -0.000137557 0.000997808 0.000193531 22 1 -0.000588500 0.000278787 0.000658556 23 1 0.000354674 0.000013211 -0.000945947 ------------------------------------------------------------------- Cartesian Forces: Max 0.004129099 RMS 0.000927470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003484517 RMS 0.000392725 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 15 16 25 26 27 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 --- -0.07824 0.00047 0.00227 0.00671 0.00956 Eigenvalues --- 0.01124 0.01261 0.01480 0.01876 0.01953 Eigenvalues --- 0.02286 0.02363 0.02719 0.03019 0.03543 Eigenvalues --- 0.03827 0.04011 0.04049 0.04199 0.04436 Eigenvalues --- 0.04657 0.04751 0.05282 0.06643 0.07675 Eigenvalues --- 0.08699 0.08803 0.09273 0.10511 0.11075 Eigenvalues --- 0.11214 0.11254 0.12307 0.12554 0.15159 Eigenvalues --- 0.15410 0.16224 0.18702 0.20577 0.27900 Eigenvalues --- 0.31843 0.32739 0.36379 0.38143 0.38687 Eigenvalues --- 0.39047 0.39205 0.40015 0.40454 0.40828 Eigenvalues --- 0.41536 0.41670 0.42732 0.45064 0.46670 Eigenvalues --- 0.49379 0.51423 0.54682 0.62007 0.64239 Eigenvalues --- 0.69810 0.90958 1.056681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D55 D83 1 0.55407 0.40331 0.25976 0.15091 0.13653 D56 D5 D46 R14 D94 1 0.13609 -0.13242 -0.12979 -0.12802 -0.12276 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05303 -0.11088 0.00098 -0.07824 2 R2 -0.03766 0.08350 -0.00100 0.00047 3 R3 -0.00599 0.00416 0.00044 0.00227 4 R4 0.04973 -0.01867 0.00026 0.00671 5 R5 -0.00277 -0.00391 0.00026 0.00956 6 R6 -0.16926 0.40331 0.00006 0.01124 7 R7 0.18603 0.25976 0.00023 0.01261 8 R8 0.04613 0.01050 0.00024 0.01480 9 R9 -0.00742 0.00873 -0.00011 0.01876 10 R10 -0.00592 0.00205 -0.00002 0.01953 11 R11 0.05130 -0.02214 0.00005 0.02286 12 R12 -0.00732 0.00848 -0.00005 0.02363 13 R13 -0.00608 0.00185 -0.00017 0.02719 14 R14 0.05486 -0.12802 0.00014 0.03019 15 R15 -0.00277 0.00033 0.00002 0.03543 16 R16 -0.23475 0.55407 -0.00008 0.03827 17 R17 -0.00603 0.00382 -0.00010 0.04011 18 R18 0.03734 0.02431 -0.00018 0.04049 19 R19 -0.00760 -0.00585 -0.00002 0.04199 20 R20 -0.06726 -0.06074 0.00002 0.04436 21 R21 0.04953 -0.11786 0.00019 0.04657 22 R22 0.00085 -0.02659 0.00021 0.04751 23 R23 0.03772 0.01623 -0.00043 0.05282 24 R24 0.00003 -0.01987 0.00023 0.06643 25 R25 -0.00816 0.00931 -0.00028 0.07675 26 R26 -0.07381 0.05896 -0.00056 0.08699 27 A1 -0.01666 0.01568 -0.00023 0.08803 28 A2 0.00273 0.01724 0.00011 0.09273 29 A3 0.01725 -0.03681 -0.00018 0.10511 30 A4 -0.04863 0.02828 0.00002 0.11075 31 A5 -0.01340 0.01508 0.00006 0.11214 32 A6 0.07424 -0.01504 0.00002 0.11254 33 A7 0.08072 -0.00772 0.00017 0.12307 34 A8 -0.01177 0.00719 -0.00006 0.12554 35 A9 0.07587 -0.05498 -0.00027 0.15159 36 A10 0.05642 -0.08970 -0.00013 0.15410 37 A11 0.02681 -0.05185 0.00054 0.16224 38 A12 0.03328 -0.01973 -0.00064 0.18702 39 A13 -0.02902 0.02227 -0.00184 0.20577 40 A14 0.00532 -0.01980 -0.00096 0.27900 41 A15 0.00517 0.00652 0.00000 0.31843 42 A16 0.00783 -0.02672 -0.00033 0.32739 43 A17 0.01094 0.01759 -0.00226 0.36379 44 A18 0.00151 -0.00330 -0.00003 0.38143 45 A19 -0.02798 0.00125 -0.00143 0.38687 46 A20 0.00742 -0.01662 0.00004 0.39047 47 A21 0.01085 0.02322 0.00006 0.39205 48 A22 0.00373 -0.02177 0.00002 0.40015 49 A23 0.00549 0.01591 0.00031 0.40454 50 A24 0.00237 -0.00387 -0.00024 0.40828 51 A25 -0.04644 0.04724 -0.00006 0.41536 52 A26 -0.00813 0.00316 0.00040 0.41670 53 A27 0.08836 -0.09852 0.00113 0.42732 54 A28 -0.01098 0.00349 0.00027 0.45064 55 A29 0.08043 -0.03672 0.00069 0.46670 56 A30 0.00983 -0.01255 0.00032 0.49379 57 A31 -0.01550 0.02081 -0.00005 0.51423 58 A32 0.01652 -0.03613 0.00010 0.54682 59 A33 0.00253 0.01812 0.00136 0.62007 60 A34 -0.00390 -0.00742 0.00014 0.64239 61 A35 -0.00581 0.00170 -0.00096 0.69810 62 A36 0.00951 0.00556 0.00193 0.90958 63 A37 -0.00389 -0.05623 -0.00157 1.05668 64 A38 -0.00563 -0.01318 0.000001000.00000 65 A39 0.18185 -0.04742 0.000001000.00000 66 A40 -0.00818 0.01654 0.000001000.00000 67 A41 -0.03073 0.01090 0.000001000.00000 68 A42 -0.06182 0.03428 0.000001000.00000 69 A43 0.00816 -0.01397 0.000001000.00000 70 A44 -0.01125 -0.01710 0.000001000.00000 71 A45 0.18180 -0.10329 0.000001000.00000 72 A46 -0.00882 0.01441 0.000001000.00000 73 A47 -0.05773 0.06087 0.000001000.00000 74 A48 -0.02668 -0.00899 0.000001000.00000 75 A49 -0.00355 -0.00612 0.000001000.00000 76 A50 0.00364 0.01913 0.000001000.00000 77 A51 -0.00022 -0.01300 0.000001000.00000 78 A52 0.02446 -0.01637 0.000001000.00000 79 A53 -0.16219 0.08335 0.000001000.00000 80 D1 0.17466 -0.10264 0.000001000.00000 81 D2 -0.02193 0.03177 0.000001000.00000 82 D3 0.05235 -0.03550 0.000001000.00000 83 D4 0.07134 -0.00005 0.000001000.00000 84 D5 0.19866 -0.13242 0.000001000.00000 85 D6 0.00207 0.00199 0.000001000.00000 86 D7 0.07635 -0.06528 0.000001000.00000 87 D8 0.09533 -0.02983 0.000001000.00000 88 D9 -0.00201 -0.03537 0.000001000.00000 89 D10 0.02148 -0.01510 0.000001000.00000 90 D11 -0.02447 -0.01110 0.000001000.00000 91 D12 -0.00098 0.00917 0.000001000.00000 92 D13 -0.15763 0.11517 0.000001000.00000 93 D14 -0.16190 0.08188 0.000001000.00000 94 D15 -0.15446 0.07027 0.000001000.00000 95 D16 0.03046 -0.01512 0.000001000.00000 96 D17 0.02619 -0.04841 0.000001000.00000 97 D18 0.03363 -0.06002 0.000001000.00000 98 D19 -0.03819 0.07238 0.000001000.00000 99 D20 -0.04246 0.03909 0.000001000.00000 100 D21 -0.03502 0.02748 0.000001000.00000 101 D22 -0.03825 0.05791 0.000001000.00000 102 D23 -0.04253 0.02462 0.000001000.00000 103 D24 -0.03508 0.01301 0.000001000.00000 104 D25 -0.02527 0.01672 0.000001000.00000 105 D26 -0.01271 0.02677 0.000001000.00000 106 D27 -0.01793 0.01207 0.000001000.00000 107 D28 -0.00662 0.00101 0.000001000.00000 108 D29 0.00595 0.01105 0.000001000.00000 109 D30 0.00072 -0.00365 0.000001000.00000 110 D31 -0.02025 0.02107 0.000001000.00000 111 D32 -0.00769 0.03112 0.000001000.00000 112 D33 -0.01291 0.01642 0.000001000.00000 113 D34 0.01766 0.00726 0.000001000.00000 114 D35 -0.00667 0.01063 0.000001000.00000 115 D36 -0.02438 0.02908 0.000001000.00000 116 D37 -0.00968 0.00256 0.000001000.00000 117 D38 -0.01799 -0.03605 0.000001000.00000 118 D39 -0.00477 -0.03716 0.000001000.00000 119 D40 -0.00327 0.03177 0.000001000.00000 120 D41 -0.01159 -0.00684 0.000001000.00000 121 D42 0.00163 -0.00795 0.000001000.00000 122 D43 -0.01587 0.04128 0.000001000.00000 123 D44 -0.02418 0.00267 0.000001000.00000 124 D45 -0.01096 0.00156 0.000001000.00000 125 D46 0.17170 -0.12979 0.000001000.00000 126 D47 -0.02226 0.02838 0.000001000.00000 127 D48 0.03365 -0.03737 0.000001000.00000 128 D49 0.17741 -0.09439 0.000001000.00000 129 D50 -0.01655 0.06378 0.000001000.00000 130 D51 0.03936 -0.00197 0.000001000.00000 131 D52 0.16967 -0.08606 0.000001000.00000 132 D53 -0.02430 0.07211 0.000001000.00000 133 D54 0.03161 0.00636 0.000001000.00000 134 D55 -0.17877 0.15091 0.000001000.00000 135 D56 -0.20377 0.13609 0.000001000.00000 136 D57 0.02464 -0.01558 0.000001000.00000 137 D58 -0.00036 -0.03040 0.000001000.00000 138 D59 -0.03416 0.02091 0.000001000.00000 139 D60 -0.05916 0.00609 0.000001000.00000 140 D61 -0.00550 0.06511 0.000001000.00000 141 D62 0.00603 0.06011 0.000001000.00000 142 D63 0.00149 0.08908 0.000001000.00000 143 D64 0.01378 0.03753 0.000001000.00000 144 D65 0.02531 0.03253 0.000001000.00000 145 D66 0.02077 0.06150 0.000001000.00000 146 D67 0.00925 0.04214 0.000001000.00000 147 D68 0.02078 0.03714 0.000001000.00000 148 D69 0.01623 0.06611 0.000001000.00000 149 D70 0.01188 0.00564 0.000001000.00000 150 D71 0.00140 -0.02612 0.000001000.00000 151 D72 -0.19247 0.09218 0.000001000.00000 152 D73 0.04184 0.03118 0.000001000.00000 153 D74 0.03136 -0.00059 0.000001000.00000 154 D75 -0.16252 0.11772 0.000001000.00000 155 D76 -0.00137 0.04489 0.000001000.00000 156 D77 -0.02513 0.02469 0.000001000.00000 157 D78 0.00124 -0.04526 0.000001000.00000 158 D79 -0.01157 -0.06429 0.000001000.00000 159 D80 -0.21891 0.07458 0.000001000.00000 160 D81 0.01157 0.01668 0.000001000.00000 161 D82 -0.00124 -0.00235 0.000001000.00000 162 D83 -0.20858 0.13653 0.000001000.00000 163 D84 0.20847 -0.10229 0.000001000.00000 164 D85 0.19565 -0.12132 0.000001000.00000 165 D86 -0.01169 0.01755 0.000001000.00000 166 D87 0.09801 -0.09149 0.000001000.00000 167 D88 -0.11765 0.04415 0.000001000.00000 168 D89 0.00243 0.01234 0.000001000.00000 169 D90 -0.01295 0.01207 0.000001000.00000 170 D91 0.00052 0.03000 0.000001000.00000 171 D92 -0.01486 0.02973 0.000001000.00000 172 D93 0.20541 -0.12249 0.000001000.00000 173 D94 0.19003 -0.12276 0.000001000.00000 174 D95 0.00079 -0.04696 0.000001000.00000 175 D96 0.01287 -0.04699 0.000001000.00000 RFO step: Lambda0=1.236488685D-05 Lambda=-8.90477834D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05625209 RMS(Int)= 0.00198739 Iteration 2 RMS(Cart)= 0.00234953 RMS(Int)= 0.00049530 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00049529 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63465 0.00010 0.00000 0.00257 0.00282 2.63747 R2 2.63986 0.00003 0.00000 -0.00177 -0.00148 2.63838 R3 2.07759 0.00003 0.00000 0.00037 0.00037 2.07796 R4 2.81465 0.00063 0.00000 0.00483 0.00480 2.81945 R5 2.08314 -0.00003 0.00000 0.00002 0.00002 2.08316 R6 4.07406 0.00056 0.00000 0.02729 0.02692 4.10098 R7 4.54837 0.00020 0.00000 -0.04920 -0.04923 4.49914 R8 2.87545 0.00027 0.00000 0.00340 0.00313 2.87857 R9 2.12884 0.00000 0.00000 -0.00232 -0.00232 2.12653 R10 2.12316 0.00004 0.00000 0.00138 0.00138 2.12454 R11 2.81377 0.00045 0.00000 0.00487 0.00469 2.81846 R12 2.12795 0.00002 0.00000 -0.00061 -0.00061 2.12734 R13 2.12458 0.00004 0.00000 -0.00008 -0.00008 2.12449 R14 2.63099 0.00005 0.00000 0.00997 0.00999 2.64098 R15 2.08298 -0.00003 0.00000 -0.00070 -0.00070 2.08228 R16 4.14183 0.00055 0.00000 -0.06126 -0.06110 4.08073 R17 2.07807 0.00003 0.00000 -0.00050 -0.00050 2.07756 R18 2.81626 -0.00034 0.00000 -0.00606 -0.00602 2.81023 R19 2.66212 -0.00055 0.00000 0.00328 0.00321 2.66533 R20 2.30841 -0.00225 0.00000 -0.00380 -0.00380 2.30461 R21 2.67122 -0.00348 0.00000 -0.02944 -0.02936 2.64186 R22 2.06563 -0.00005 0.00000 -0.00143 -0.00097 2.06466 R23 2.80894 -0.00034 0.00000 0.00478 0.00480 2.81373 R24 2.06370 -0.00028 0.00000 0.00125 0.00125 2.06495 R25 2.66470 -0.00018 0.00000 0.00003 -0.00006 2.66464 R26 2.30571 0.00091 0.00000 -0.00040 -0.00040 2.30531 A1 2.06101 -0.00021 0.00000 0.00254 0.00195 2.06297 A2 2.10883 0.00012 0.00000 -0.00278 -0.00245 2.10639 A3 2.10101 0.00006 0.00000 0.00001 0.00029 2.10130 A4 2.08043 0.00031 0.00000 0.01510 0.01453 2.09496 A5 2.10072 -0.00012 0.00000 -0.00540 -0.00511 2.09562 A6 1.63486 -0.00026 0.00000 -0.01153 -0.01126 1.62360 A7 1.48627 -0.00036 0.00000 -0.03392 -0.03353 1.45274 A8 2.02437 -0.00013 0.00000 -0.00813 -0.00777 2.01660 A9 1.74489 0.00003 0.00000 -0.01344 -0.01355 1.73134 A10 2.20345 0.00000 0.00000 -0.00376 -0.00449 2.19896 A11 1.70366 0.00008 0.00000 0.02146 0.02130 1.72497 A12 1.39556 0.00015 0.00000 0.03308 0.03337 1.42893 A13 1.97965 -0.00019 0.00000 -0.00086 -0.00375 1.97590 A14 1.86829 0.00003 0.00000 0.01167 0.01251 1.88080 A15 1.92802 0.00008 0.00000 -0.00562 -0.00488 1.92314 A16 1.90361 0.00021 0.00000 0.01050 0.01141 1.91502 A17 1.92189 -0.00009 0.00000 -0.00941 -0.00867 1.91322 A18 1.85745 -0.00003 0.00000 -0.00566 -0.00606 1.85138 A19 1.98276 -0.00027 0.00000 0.00230 -0.00076 1.98200 A20 1.90470 0.00026 0.00000 0.00380 0.00486 1.90957 A21 1.91939 -0.00006 0.00000 -0.00358 -0.00283 1.91656 A22 1.87804 0.00006 0.00000 -0.00534 -0.00452 1.87351 A23 1.92181 0.00010 0.00000 -0.00253 -0.00148 1.92033 A24 1.85202 -0.00008 0.00000 0.00569 0.00523 1.85725 A25 2.09958 0.00029 0.00000 -0.01947 -0.02075 2.07883 A26 2.01962 0.00001 0.00000 0.00524 0.00547 2.02509 A27 1.72497 0.00015 0.00000 0.03937 0.03928 1.76426 A28 2.10498 -0.00033 0.00000 -0.00054 -0.00045 2.10453 A29 1.60545 -0.00028 0.00000 0.00768 0.00806 1.61351 A30 1.70598 0.00022 0.00000 -0.00672 -0.00675 1.69923 A31 2.06383 -0.00005 0.00000 -0.00612 -0.00695 2.05688 A32 2.10007 -0.00003 0.00000 0.00141 0.00188 2.10195 A33 2.10633 0.00006 0.00000 0.00362 0.00396 2.11030 A34 1.90467 0.00018 0.00000 -0.00258 -0.00256 1.90211 A35 2.35198 -0.00010 0.00000 0.00218 0.00217 2.35415 A36 2.02651 -0.00007 0.00000 0.00040 0.00040 2.02691 A37 1.75990 -0.00032 0.00000 -0.00251 -0.00210 1.75780 A38 1.88380 0.00032 0.00000 -0.01403 -0.01463 1.86917 A39 1.56028 -0.00015 0.00000 -0.03939 -0.03902 1.52125 A40 1.86315 0.00023 0.00000 0.00752 0.00718 1.87033 A41 2.09028 0.00001 0.00000 0.01872 0.01800 2.10827 A42 2.20110 -0.00018 0.00000 0.00583 0.00487 2.20597 A43 1.86310 0.00035 0.00000 0.02495 0.02428 1.88738 A44 1.73105 -0.00058 0.00000 -0.00667 -0.00629 1.72476 A45 1.55412 0.00016 0.00000 0.02470 0.02516 1.57927 A46 1.86884 0.00045 0.00000 0.00287 0.00271 1.87154 A47 2.20168 -0.00009 0.00000 -0.01597 -0.01654 2.18514 A48 2.11196 -0.00038 0.00000 -0.00884 -0.00927 2.10269 A49 1.90353 -0.00006 0.00000 -0.00341 -0.00344 1.90009 A50 2.35499 -0.00018 0.00000 -0.00337 -0.00339 2.35160 A51 2.02461 0.00024 0.00000 0.00690 0.00688 2.03149 A52 1.88411 -0.00080 0.00000 -0.00369 -0.00382 1.88029 A53 1.10993 0.00018 0.00000 0.03444 0.03428 1.14421 D1 0.60700 0.00012 0.00000 -0.00706 -0.00755 0.59945 D2 -2.96412 0.00026 0.00000 -0.00483 -0.00501 -2.96914 D3 -1.20071 0.00017 0.00000 0.01234 0.01220 -1.18851 D4 -1.64850 0.00024 0.00000 0.01433 0.01479 -1.63371 D5 -2.70204 -0.00004 0.00000 -0.00855 -0.00889 -2.71093 D6 0.01003 0.00010 0.00000 -0.00632 -0.00635 0.00367 D7 1.77344 0.00002 0.00000 0.01085 0.01086 1.78430 D8 1.32565 0.00009 0.00000 0.01284 0.01345 1.33910 D9 0.00998 0.00002 0.00000 -0.01486 -0.01462 -0.00464 D10 2.98053 -0.00012 0.00000 -0.02165 -0.02131 2.95922 D11 -2.96495 0.00016 0.00000 -0.01310 -0.01301 -2.97796 D12 0.00561 0.00002 0.00000 -0.01989 -0.01970 -0.01410 D13 -0.63117 -0.00002 0.00000 0.09211 0.09208 -0.53909 D14 1.46929 0.00015 0.00000 0.11264 0.11270 1.58199 D15 -2.79851 0.00017 0.00000 0.10955 0.10994 -2.68857 D16 2.92166 -0.00015 0.00000 0.08964 0.08933 3.01099 D17 -1.26107 0.00002 0.00000 0.11017 0.10995 -1.15111 D18 0.75432 0.00004 0.00000 0.10708 0.10719 0.86151 D19 1.11326 -0.00022 0.00000 0.07466 0.07446 1.18772 D20 -3.06946 -0.00005 0.00000 0.09519 0.09508 -2.97439 D21 -1.05408 -0.00003 0.00000 0.09210 0.09232 -0.96176 D22 1.23368 -0.00026 0.00000 0.05304 0.05249 1.28617 D23 -2.94904 -0.00009 0.00000 0.07357 0.07311 -2.87593 D24 -0.93365 -0.00007 0.00000 0.07047 0.07034 -0.86331 D25 2.93146 0.00036 0.00000 0.04052 0.04036 2.97181 D26 0.98126 0.00013 0.00000 0.03799 0.03817 1.01944 D27 -1.25334 0.00031 0.00000 0.05094 0.05064 -1.20270 D28 0.82821 0.00010 0.00000 0.03013 0.03031 0.85852 D29 -1.12198 -0.00013 0.00000 0.02760 0.02813 -1.09385 D30 2.92660 0.00005 0.00000 0.04055 0.04059 2.96720 D31 -1.23456 0.00021 0.00000 0.03611 0.03615 -1.19841 D32 3.09843 -0.00002 0.00000 0.03358 0.03397 3.13240 D33 0.86383 0.00015 0.00000 0.04653 0.04644 0.91027 D34 1.88358 0.00017 0.00000 0.04057 0.04049 1.92407 D35 -0.26358 0.00007 0.00000 0.05022 0.05027 -0.21331 D36 -2.27000 0.00011 0.00000 0.03689 0.03632 -2.23368 D37 0.08332 -0.00021 0.00000 -0.14100 -0.14083 -0.05751 D38 2.17878 -0.00012 0.00000 -0.14361 -0.14366 2.03512 D39 -2.07953 -0.00010 0.00000 -0.13660 -0.13617 -2.21570 D40 -1.99701 -0.00028 0.00000 -0.16242 -0.16224 -2.15925 D41 0.09845 -0.00019 0.00000 -0.16503 -0.16506 -0.06661 D42 2.12333 -0.00016 0.00000 -0.15802 -0.15757 1.96575 D43 2.25399 -0.00031 0.00000 -0.15634 -0.15655 2.09743 D44 -1.93374 -0.00022 0.00000 -0.15895 -0.15938 -2.09312 D45 0.09114 -0.00020 0.00000 -0.15195 -0.15189 -0.06075 D46 0.50409 0.00031 0.00000 0.12362 0.12358 0.62767 D47 -2.99751 0.00016 0.00000 0.08046 0.08070 -2.91680 D48 -1.19851 0.00048 0.00000 0.09509 0.09582 -1.10269 D49 -1.60641 0.00011 0.00000 0.12112 0.12109 -1.48532 D50 1.17518 -0.00005 0.00000 0.07796 0.07821 1.25340 D51 2.97418 0.00028 0.00000 0.09259 0.09333 3.06751 D52 2.66562 0.00011 0.00000 0.11865 0.11817 2.78379 D53 -0.83597 -0.00004 0.00000 0.07550 0.07529 -0.76068 D54 0.96303 0.00028 0.00000 0.09012 0.09041 1.05344 D55 -0.57926 -0.00028 0.00000 -0.04112 -0.04047 -0.61972 D56 2.73401 -0.00013 0.00000 -0.03408 -0.03352 2.70049 D57 2.94001 -0.00019 0.00000 0.00324 0.00346 2.94346 D58 -0.02991 -0.00004 0.00000 0.01028 0.01041 -0.01951 D59 1.19109 -0.00023 0.00000 0.00652 0.00652 1.19761 D60 -1.77883 -0.00008 0.00000 0.01356 0.01347 -1.76536 D61 1.02598 0.00007 0.00000 0.01948 0.01880 1.04477 D62 -0.91231 -0.00030 0.00000 0.01173 0.01126 -0.90105 D63 -3.02902 0.00010 0.00000 0.01682 0.01666 -3.01236 D64 -1.08727 -0.00019 0.00000 0.03252 0.03240 -1.05487 D65 -3.02556 -0.00056 0.00000 0.02477 0.02487 -3.00069 D66 1.14092 -0.00016 0.00000 0.02986 0.03027 1.17119 D67 3.07962 0.00017 0.00000 0.03252 0.03227 3.11188 D68 1.14133 -0.00020 0.00000 0.02476 0.02473 1.16606 D69 -0.97538 0.00020 0.00000 0.02985 0.03013 -0.94525 D70 -1.97381 -0.00012 0.00000 0.04592 0.04645 -1.92736 D71 -0.00780 0.00018 0.00000 0.03202 0.03192 0.02412 D72 2.64132 0.00024 0.00000 0.08918 0.08959 2.73090 D73 1.17660 -0.00028 0.00000 0.04398 0.04435 1.22095 D74 -3.14059 0.00002 0.00000 0.03008 0.02983 -3.11076 D75 -0.49147 0.00008 0.00000 0.08724 0.08749 -0.40398 D76 -0.01129 -0.00014 0.00000 -0.01698 -0.01663 -0.02792 D77 3.12334 -0.00001 0.00000 -0.01543 -0.01496 3.10838 D78 0.06122 0.00006 0.00000 -0.04232 -0.04258 0.01864 D79 1.90205 -0.00027 0.00000 -0.03861 -0.03863 1.86342 D80 -1.70914 -0.00039 0.00000 -0.08776 -0.08745 -1.79659 D81 -1.81820 0.00018 0.00000 -0.03687 -0.03714 -1.85533 D82 0.02263 -0.00014 0.00000 -0.03316 -0.03319 -0.01056 D83 2.69463 -0.00027 0.00000 -0.08231 -0.08201 2.61262 D84 1.85632 0.00003 0.00000 -0.10352 -0.10385 1.75248 D85 -2.58603 -0.00029 0.00000 -0.09981 -0.09990 -2.68593 D86 0.08596 -0.00042 0.00000 -0.14896 -0.14872 -0.06276 D87 1.78293 -0.00045 0.00000 -0.02376 -0.02388 1.75905 D88 -1.95357 -0.00024 0.00000 0.04698 0.04744 -1.90613 D89 1.90326 0.00035 0.00000 0.04944 0.04888 1.95213 D90 -1.25020 0.00041 0.00000 0.06272 0.06224 -1.18796 D91 -0.03047 0.00006 0.00000 0.02413 0.02418 -0.00628 D92 3.09926 0.00012 0.00000 0.03741 0.03755 3.13681 D93 -2.73162 0.00010 0.00000 0.07277 0.07282 -2.65880 D94 0.39811 0.00017 0.00000 0.08605 0.08618 0.48429 D95 0.02549 0.00003 0.00000 -0.00404 -0.00414 0.02134 D96 -3.10676 -0.00001 0.00000 -0.01444 -0.01468 -3.12144 Item Value Threshold Converged? Maximum Force 0.003485 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.232163 0.001800 NO RMS Displacement 0.056293 0.001200 NO Predicted change in Energy=-6.888182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613719 1.181668 0.412112 2 6 0 -0.270131 1.142314 0.036379 3 6 0 0.605365 2.327789 0.269148 4 6 0 -0.144650 3.651611 0.196056 5 6 0 -1.582946 3.502539 -0.169379 6 6 0 -2.293625 2.396328 0.304294 7 1 0 -0.104315 4.160349 1.199477 8 1 0 0.367698 4.340218 -0.530044 9 1 0 1.075397 2.213216 1.285152 10 1 0 1.454391 2.333753 -0.467785 11 1 0 0.251892 0.175009 -0.047326 12 1 0 -2.162631 0.254336 0.630945 13 1 0 -3.385784 2.435708 0.423952 14 1 0 -2.109401 4.429305 -0.448891 15 6 0 0.633788 1.688646 -2.610408 16 6 0 -0.728599 1.456201 -2.061432 17 6 0 -1.422578 2.666280 -2.153838 18 6 0 -0.491184 3.664665 -2.747765 19 8 0 0.749024 3.040811 -2.994710 20 8 0 1.617937 0.992244 -2.794156 21 8 0 -0.573883 4.844464 -3.046820 22 1 0 -1.167583 0.455699 -2.059223 23 1 0 -2.502030 2.764320 -2.292467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395691 0.000000 3 C 2.501672 1.491987 0.000000 4 C 2.881920 2.517501 1.523275 0.000000 5 C 2.392806 2.708594 2.522112 1.491462 0.000000 6 C 1.396172 2.395592 2.900013 2.491093 1.397546 7 H 3.430857 3.238646 2.174266 1.125742 2.119629 8 H 3.845792 3.309721 2.178317 1.124234 2.153323 9 H 3.009590 2.125255 1.125309 2.177986 3.293145 10 H 3.393349 2.155848 1.124256 2.175860 3.268107 11 H 2.169090 1.102358 2.204442 3.507598 3.801840 12 H 1.099608 2.173377 3.477342 3.975280 3.395200 13 H 2.170938 3.395641 3.995608 3.469194 2.177245 14 H 3.396199 3.797724 3.507406 2.209301 1.101896 15 C 3.800519 2.849742 2.949772 3.512184 3.763342 16 C 2.641444 2.170145 2.823248 3.202666 2.915008 17 C 2.970642 2.906486 3.177733 2.850610 2.159427 18 C 4.172551 3.763320 3.477272 2.964176 2.804693 19 O 4.543722 3.718934 3.343921 3.369379 3.692394 20 O 4.556275 3.405767 3.491821 4.372678 4.841146 21 O 5.144078 4.827452 4.326652 3.481864 3.331461 22 H 2.614109 2.380842 3.474101 4.043084 3.609332 23 H 3.257090 3.610513 4.050720 3.540801 2.428412 6 7 8 9 10 6 C 0.000000 7 H 2.950627 0.000000 8 H 3.399629 1.801774 0.000000 9 H 3.513677 2.278242 2.884426 0.000000 10 H 3.827224 2.923317 2.282692 1.797485 0.000000 11 H 3.396697 4.190983 4.194687 2.570593 2.506585 12 H 2.170712 4.451610 4.944178 3.840576 4.314398 13 H 1.099400 3.787330 4.315774 4.548990 4.922691 14 H 2.175827 2.609563 2.480029 4.249811 4.134284 15 C 4.191187 4.601015 3.380763 3.955449 2.383356 16 C 2.988278 4.282017 3.444499 3.876480 2.841699 17 C 2.621834 3.900613 2.940045 4.274552 3.351164 18 C 3.764643 3.997010 2.472315 4.563474 3.279466 19 O 4.533928 4.424110 2.812196 4.371344 2.717135 20 O 5.183837 5.380720 4.230631 4.292537 2.690427 21 O 4.492310 4.326608 2.734045 5.330062 4.131463 22 H 3.258869 5.047187 4.448030 4.393708 3.596458 23 H 2.630973 4.460001 3.718190 5.089308 4.378141 11 12 13 14 15 11 H 0.000000 12 H 2.509235 0.000000 13 H 4.308776 2.509449 0.000000 14 H 4.882212 4.312684 2.522982 0.000000 15 C 3.001055 4.514817 5.091405 4.439420 0.000000 16 C 2.580588 3.278692 3.767917 3.653252 1.487112 17 C 3.667107 3.757682 3.248437 2.546925 2.322254 18 C 4.474621 5.083282 4.466412 2.913438 2.277955 19 O 4.140898 5.421029 5.399078 4.071818 1.410432 20 O 3.174749 5.154466 6.121849 5.586296 1.219545 21 O 5.610943 6.092565 5.074953 3.046212 3.407068 22 H 2.478190 2.875356 3.873888 4.389731 2.251422 23 H 4.396507 3.868016 2.875402 2.514976 3.330393 16 17 18 19 20 16 C 0.000000 17 C 1.398012 0.000000 18 C 2.324808 1.488964 0.000000 19 O 2.359103 2.358642 1.410068 0.000000 20 O 2.501674 3.529467 3.404758 2.234247 0.000000 21 O 3.532032 2.502435 1.219917 2.237400 4.439314 22 H 1.092573 2.227250 3.350980 3.351317 2.930381 23 H 2.215764 1.092725 2.249760 3.337506 4.512879 21 22 23 21 O 0.000000 22 H 4.537520 0.000000 23 H 2.934927 2.676730 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 -2.301375 -0.715574 -0.668545 2 6 0 -1.363019 -1.369339 0.131476 3 6 0 -0.952994 -0.776446 1.437762 4 6 0 -1.000604 0.746054 1.447371 5 6 0 -1.371047 1.339243 0.130041 6 6 0 -2.305801 0.680582 -0.673412 7 1 0 -1.765080 1.091720 2.197962 8 1 0 -0.011349 1.156042 1.789696 9 1 0 -1.640821 -1.182903 2.230232 10 1 0 0.079979 -1.123572 1.714207 11 1 0 -1.220914 -2.458524 0.038334 12 1 0 -2.908340 -1.276397 -1.393947 13 1 0 -2.905640 1.232995 -1.410782 14 1 0 -1.206362 2.423647 0.024572 15 6 0 1.452309 -1.122175 -0.234406 16 6 0 0.306532 -0.709945 -1.088084 17 6 0 0.281411 0.687806 -1.098021 18 6 0 1.403315 1.155250 -0.237880 19 8 0 2.078718 0.031555 0.281188 20 8 0 1.942047 -2.190433 0.091585 21 8 0 1.833984 2.247565 0.093134 22 1 0 -0.074307 -1.370711 -1.870430 23 1 0 -0.077502 1.305462 -1.924901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205054 0.8796929 0.6751196 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 470.5572156710 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999528 0.019178 0.000952 -0.023967 Ang= 3.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499034592950E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001380606 0.000246830 0.000285717 2 6 0.001060328 0.001059057 0.003686181 3 6 -0.002139310 0.000026165 -0.001380042 4 6 0.000002718 -0.000294935 -0.001564173 5 6 -0.000746572 -0.002191587 0.002430187 6 6 0.001127528 0.001247563 -0.001672354 7 1 -0.000049934 -0.000230833 0.000030389 8 1 -0.000107078 -0.000137186 -0.000171211 9 1 -0.000870973 0.000334915 0.000311632 10 1 0.000378222 -0.000438647 0.000369624 11 1 -0.000035106 0.000061053 -0.001201736 12 1 0.000096709 0.000047381 -0.000028909 13 1 0.000139101 0.000247888 0.000207881 14 1 0.000017440 0.000149965 0.000186458 15 6 0.000270394 0.000400186 0.000085277 16 6 0.005466776 -0.012007779 0.002984437 17 6 -0.007109065 0.010572467 -0.001698469 18 6 0.000610120 -0.000217331 0.000119382 19 8 -0.000750264 0.000431999 -0.000278417 20 8 0.001633457 -0.000940815 -0.000216282 21 8 0.000460189 0.000667351 -0.000362684 22 1 -0.000124236 -0.000436839 -0.002583607 23 1 -0.000711051 0.001403132 0.000460721 ------------------------------------------------------------------- Cartesian Forces: Max 0.012007779 RMS 0.002439488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010856402 RMS 0.001039600 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 14 15 16 17 24 27 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07882 -0.00068 0.00186 0.00772 0.00948 Eigenvalues --- 0.01127 0.01330 0.01448 0.01816 0.01962 Eigenvalues --- 0.02305 0.02335 0.02706 0.03009 0.03540 Eigenvalues --- 0.03833 0.04006 0.04050 0.04213 0.04432 Eigenvalues --- 0.04647 0.04758 0.05251 0.06637 0.07656 Eigenvalues --- 0.08705 0.08810 0.09272 0.10504 0.11071 Eigenvalues --- 0.11213 0.11247 0.12317 0.12572 0.15140 Eigenvalues --- 0.15426 0.16203 0.18751 0.20627 0.28038 Eigenvalues --- 0.31988 0.32787 0.36609 0.38160 0.38800 Eigenvalues --- 0.39047 0.39205 0.40021 0.40460 0.40833 Eigenvalues --- 0.41538 0.41691 0.42849 0.45092 0.46670 Eigenvalues --- 0.49420 0.51432 0.54713 0.62087 0.64259 Eigenvalues --- 0.69861 0.91809 1.058741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D55 D83 1 0.56410 0.39743 0.22322 0.14839 0.14679 D56 D94 D93 D75 D5 1 0.14037 -0.13192 -0.13182 0.13177 -0.12958 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05386 -0.11171 -0.00050 -0.07882 2 R2 -0.03668 0.08333 0.00010 -0.00068 3 R3 -0.00595 0.00453 0.00037 0.00186 4 R4 0.05031 -0.01851 -0.00073 0.00772 5 R5 -0.00270 -0.00356 -0.00101 0.00948 6 R6 -0.16951 0.39743 0.00011 0.01127 7 R7 0.19465 0.22322 0.00148 0.01330 8 R8 0.04602 0.01198 0.00025 0.01448 9 R9 -0.00700 0.00840 0.00023 0.01816 10 R10 -0.00595 0.00205 0.00049 0.01962 11 R11 0.04963 -0.01993 0.00030 0.02305 12 R12 -0.00711 0.00858 -0.00015 0.02335 13 R13 -0.00594 0.00235 0.00015 0.02706 14 R14 0.05268 -0.12642 -0.00013 0.03009 15 R15 -0.00261 0.00006 -0.00004 0.03540 16 R16 -0.22817 0.56410 0.00035 0.03833 17 R17 -0.00589 0.00395 -0.00032 0.04006 18 R18 0.03762 0.02580 0.00002 0.04050 19 R19 -0.00804 -0.00577 -0.00034 0.04213 20 R20 -0.06699 -0.05959 -0.00005 0.04432 21 R21 0.05174 -0.12598 -0.00031 0.04647 22 R22 -0.00068 -0.02456 0.00015 0.04758 23 R23 0.03758 0.01565 0.00008 0.05251 24 R24 -0.00007 -0.02060 0.00011 0.06637 25 R25 -0.00771 0.01026 0.00007 0.07656 26 R26 -0.07397 0.05677 0.00139 0.08705 27 A1 -0.01635 0.01865 0.00080 0.08810 28 A2 0.00294 0.01577 -0.00007 0.09272 29 A3 0.01680 -0.03787 -0.00004 0.10504 30 A4 -0.04851 0.02788 0.00015 0.11071 31 A5 -0.01325 0.00828 -0.00012 0.11213 32 A6 0.07486 -0.00298 0.00009 0.11247 33 A7 0.08409 0.02176 -0.00031 0.12317 34 A8 -0.01128 0.00562 0.00026 0.12572 35 A9 0.07657 -0.06235 0.00098 0.15140 36 A10 0.05852 -0.09930 0.00065 0.15426 37 A11 0.02472 -0.03668 -0.00128 0.16203 38 A12 0.02749 -0.02369 0.00213 0.18751 39 A13 -0.02796 0.01747 0.00435 0.20627 40 A14 0.00448 -0.01718 -0.00288 0.28038 41 A15 0.00482 0.00999 -0.00079 0.31988 42 A16 0.00573 -0.02048 0.00033 0.32787 43 A17 0.01248 0.01427 -0.00668 0.36609 44 A18 0.00223 -0.00644 0.00048 0.38160 45 A19 -0.02929 0.00645 0.00488 0.38800 46 A20 0.00755 -0.01760 -0.00019 0.39047 47 A21 0.01117 0.02209 0.00008 0.39205 48 A22 0.00414 -0.02147 0.00021 0.40021 49 A23 0.00665 0.01259 -0.00135 0.40460 50 A24 0.00150 -0.00412 0.00075 0.40833 51 A25 -0.04976 0.05051 -0.00008 0.41538 52 A26 -0.01085 0.00555 -0.00122 0.41691 53 A27 0.08497 -0.09442 -0.00450 0.42849 54 A28 -0.01166 0.00842 -0.00219 0.45092 55 A29 0.08154 -0.04918 -0.00144 0.46670 56 A30 0.00997 -0.01437 -0.00064 0.49420 57 A31 -0.01637 0.01861 -0.00018 0.51432 58 A32 0.01736 -0.03671 -0.00166 0.54713 59 A33 0.00281 0.01998 -0.00444 0.62087 60 A34 -0.00437 -0.00599 0.00014 0.64259 61 A35 -0.00547 -0.00068 0.00380 0.69861 62 A36 0.00968 0.00650 -0.00018 0.91809 63 A37 -0.00531 -0.03488 0.00290 1.05874 64 A38 -0.00349 -0.02017 0.000001000.00000 65 A39 0.18386 -0.06376 0.000001000.00000 66 A40 -0.00740 0.01459 0.000001000.00000 67 A41 -0.02810 -0.00245 0.000001000.00000 68 A42 -0.05496 0.04444 0.000001000.00000 69 A43 0.00494 -0.00714 0.000001000.00000 70 A44 -0.01018 -0.03310 0.000001000.00000 71 A45 0.18128 -0.10026 0.000001000.00000 72 A46 -0.01035 0.01893 0.000001000.00000 73 A47 -0.06178 0.05865 0.000001000.00000 74 A48 -0.02852 -0.00246 0.000001000.00000 75 A49 -0.00266 -0.00874 0.000001000.00000 76 A50 0.00409 0.02095 0.000001000.00000 77 A51 -0.00141 -0.01221 0.000001000.00000 78 A52 0.02480 -0.01745 0.000001000.00000 79 A53 -0.16608 0.09711 0.000001000.00000 80 D1 0.17682 -0.10289 0.000001000.00000 81 D2 -0.02081 0.00997 0.000001000.00000 82 D3 0.05090 -0.03325 0.000001000.00000 83 D4 0.06767 -0.00669 0.000001000.00000 84 D5 0.20106 -0.12958 0.000001000.00000 85 D6 0.00343 -0.01673 0.000001000.00000 86 D7 0.07514 -0.05995 0.000001000.00000 87 D8 0.09191 -0.03338 0.000001000.00000 88 D9 0.00073 -0.03608 0.000001000.00000 89 D10 0.02480 -0.02208 0.000001000.00000 90 D11 -0.02205 -0.01483 0.000001000.00000 91 D12 0.00201 -0.00083 0.000001000.00000 92 D13 -0.16817 0.11644 0.000001000.00000 93 D14 -0.17567 0.08973 0.000001000.00000 94 D15 -0.16797 0.07775 0.000001000.00000 95 D16 0.02082 0.00816 0.000001000.00000 96 D17 0.01332 -0.01855 0.000001000.00000 97 D18 0.02102 -0.03052 0.000001000.00000 98 D19 -0.04522 0.08194 0.000001000.00000 99 D20 -0.05272 0.05523 0.000001000.00000 100 D21 -0.04501 0.04325 0.000001000.00000 101 D22 -0.04268 0.09535 0.000001000.00000 102 D23 -0.05018 0.06864 0.000001000.00000 103 D24 -0.04247 0.05666 0.000001000.00000 104 D25 -0.03026 -0.01344 0.000001000.00000 105 D26 -0.01884 -0.00863 0.000001000.00000 106 D27 -0.02413 -0.03003 0.000001000.00000 107 D28 -0.00926 -0.03144 0.000001000.00000 108 D29 0.00216 -0.02662 0.000001000.00000 109 D30 -0.00312 -0.04803 0.000001000.00000 110 D31 -0.02402 -0.01130 0.000001000.00000 111 D32 -0.01260 -0.00648 0.000001000.00000 112 D33 -0.01788 -0.02789 0.000001000.00000 113 D34 0.01255 -0.02484 0.000001000.00000 114 D35 -0.01036 -0.04561 0.000001000.00000 115 D36 -0.02774 -0.01611 0.000001000.00000 116 D37 0.00762 0.00145 0.000001000.00000 117 D38 -0.00102 -0.03407 0.000001000.00000 118 D39 0.01155 -0.03656 0.000001000.00000 119 D40 0.01650 0.02623 0.000001000.00000 120 D41 0.00786 -0.00930 0.000001000.00000 121 D42 0.02044 -0.01178 0.000001000.00000 122 D43 0.00337 0.03754 0.000001000.00000 123 D44 -0.00527 0.00202 0.000001000.00000 124 D45 0.00730 -0.00047 0.000001000.00000 125 D46 0.15637 -0.12769 0.000001000.00000 126 D47 -0.03107 0.03900 0.000001000.00000 127 D48 0.02387 -0.02796 0.000001000.00000 128 D49 0.16235 -0.09461 0.000001000.00000 129 D50 -0.02509 0.07207 0.000001000.00000 130 D51 0.02985 0.00511 0.000001000.00000 131 D52 0.15483 -0.08442 0.000001000.00000 132 D53 -0.03261 0.08227 0.000001000.00000 133 D54 0.02233 0.01531 0.000001000.00000 134 D55 -0.17191 0.14839 0.000001000.00000 135 D56 -0.19764 0.14037 0.000001000.00000 136 D57 0.02462 -0.02600 0.000001000.00000 137 D58 -0.00110 -0.03402 0.000001000.00000 138 D59 -0.03488 0.01947 0.000001000.00000 139 D60 -0.06060 0.01145 0.000001000.00000 140 D61 -0.00857 0.02844 0.000001000.00000 141 D62 0.00548 0.02353 0.000001000.00000 142 D63 0.00181 0.04809 0.000001000.00000 143 D64 0.00831 0.00418 0.000001000.00000 144 D65 0.02237 -0.00073 0.000001000.00000 145 D66 0.01869 0.02384 0.000001000.00000 146 D67 0.00445 0.00618 0.000001000.00000 147 D68 0.01850 0.00127 0.000001000.00000 148 D69 0.01483 0.02583 0.000001000.00000 149 D70 0.00641 -0.00055 0.000001000.00000 150 D71 -0.00201 -0.03214 0.000001000.00000 151 D72 -0.20202 0.09673 0.000001000.00000 152 D73 0.03660 0.03449 0.000001000.00000 153 D74 0.02817 0.00290 0.000001000.00000 154 D75 -0.17183 0.13177 0.000001000.00000 155 D76 0.00019 0.04668 0.000001000.00000 156 D77 -0.02369 0.01900 0.000001000.00000 157 D78 0.00580 -0.00361 0.000001000.00000 158 D79 -0.00809 -0.03590 0.000001000.00000 159 D80 -0.20705 0.10511 0.000001000.00000 160 D81 0.01636 0.03807 0.000001000.00000 161 D82 0.00247 0.00578 0.000001000.00000 162 D83 -0.19650 0.14679 0.000001000.00000 163 D84 0.22110 -0.08433 0.000001000.00000 164 D85 0.20722 -0.11663 0.000001000.00000 165 D86 0.00825 0.02438 0.000001000.00000 166 D87 0.10185 -0.07890 0.000001000.00000 167 D88 -0.12471 0.06498 0.000001000.00000 168 D89 -0.00381 0.00714 0.000001000.00000 169 D90 -0.02124 0.00704 0.000001000.00000 170 D91 -0.00209 0.02252 0.000001000.00000 171 D92 -0.01951 0.02242 0.000001000.00000 172 D93 0.19780 -0.13182 0.000001000.00000 173 D94 0.18037 -0.13192 0.000001000.00000 174 D95 0.00127 -0.04272 0.000001000.00000 175 D96 0.01509 -0.04260 0.000001000.00000 RFO step: Lambda0=3.209453179D-06 Lambda=-9.57060166D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06147830 RMS(Int)= 0.00194859 Iteration 2 RMS(Cart)= 0.00221049 RMS(Int)= 0.00092399 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00092399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63747 -0.00053 0.00000 -0.00563 -0.00576 2.63171 R2 2.63838 0.00167 0.00000 0.00503 0.00394 2.64233 R3 2.07796 -0.00009 0.00000 0.00007 0.00007 2.07803 R4 2.81945 -0.00181 0.00000 -0.00372 -0.00355 2.81590 R5 2.08316 0.00002 0.00000 -0.00051 -0.00051 2.08264 R6 4.10098 -0.00007 0.00000 0.01620 0.01471 4.11569 R7 4.49914 0.00110 0.00000 0.08238 0.08272 4.58186 R8 2.87857 -0.00073 0.00000 0.00030 0.00125 2.87982 R9 2.12653 -0.00012 0.00000 0.00260 0.00260 2.12913 R10 2.12454 0.00004 0.00000 -0.00049 -0.00049 2.12404 R11 2.81846 -0.00110 0.00000 -0.00415 -0.00357 2.81488 R12 2.12734 -0.00008 0.00000 0.00066 0.00066 2.12800 R13 2.12449 -0.00002 0.00000 -0.00065 -0.00065 2.12384 R14 2.64098 -0.00157 0.00000 -0.01438 -0.01527 2.62571 R15 2.08228 0.00007 0.00000 0.00039 0.00039 2.08267 R16 4.08073 -0.00060 0.00000 0.06426 0.06477 4.14550 R17 2.07756 -0.00011 0.00000 0.00099 0.00099 2.07855 R18 2.81023 0.00094 0.00000 -0.00027 -0.00019 2.81004 R19 2.66533 0.00147 0.00000 -0.00179 -0.00179 2.66354 R20 2.30461 0.00189 0.00000 0.00494 0.00494 2.30955 R21 2.64186 0.01086 0.00000 -0.00421 -0.00398 2.63788 R22 2.06466 -0.00030 0.00000 0.00004 0.00134 2.06601 R23 2.81373 0.00060 0.00000 0.00048 0.00043 2.81416 R24 2.06495 0.00077 0.00000 -0.00125 -0.00125 2.06370 R25 2.66464 0.00091 0.00000 0.00194 0.00186 2.66650 R26 2.30531 0.00070 0.00000 -0.00548 -0.00548 2.29983 A1 2.06297 0.00027 0.00000 -0.00340 -0.00349 2.05948 A2 2.10639 -0.00020 0.00000 0.00439 0.00452 2.11091 A3 2.10130 -0.00001 0.00000 -0.00088 -0.00099 2.10031 A4 2.09496 -0.00097 0.00000 -0.01345 -0.01275 2.08221 A5 2.09562 0.00062 0.00000 0.02180 0.02057 2.11618 A6 1.62360 0.00032 0.00000 -0.02227 -0.02257 1.60103 A7 1.45274 0.00065 0.00000 -0.06034 -0.05904 1.39369 A8 2.01660 0.00042 0.00000 0.00480 0.00508 2.02168 A9 1.73134 0.00013 0.00000 0.02848 0.02791 1.75925 A10 2.19896 -0.00003 0.00000 0.03115 0.02701 2.22596 A11 1.72497 -0.00066 0.00000 -0.03773 -0.03711 1.68786 A12 1.42893 -0.00054 0.00000 0.01063 0.01204 1.44097 A13 1.97590 0.00091 0.00000 0.01297 0.01050 1.98640 A14 1.88080 -0.00023 0.00000 -0.01602 -0.01512 1.86568 A15 1.92314 -0.00042 0.00000 -0.00252 -0.00210 1.92104 A16 1.91502 -0.00081 0.00000 -0.01657 -0.01533 1.89969 A17 1.91322 0.00026 0.00000 0.00949 0.00975 1.92297 A18 1.85138 0.00025 0.00000 0.01201 0.01164 1.86303 A19 1.98200 0.00062 0.00000 -0.00284 -0.00467 1.97733 A20 1.90957 -0.00070 0.00000 -0.00355 -0.00224 1.90733 A21 1.91656 0.00026 0.00000 0.00260 0.00239 1.91895 A22 1.87351 -0.00025 0.00000 0.00550 0.00580 1.87932 A23 1.92033 -0.00019 0.00000 0.00460 0.00542 1.92575 A24 1.85725 0.00022 0.00000 -0.00663 -0.00692 1.85033 A25 2.07883 -0.00064 0.00000 0.01513 0.01527 2.09410 A26 2.02509 -0.00005 0.00000 0.00337 0.00354 2.02863 A27 1.76426 0.00007 0.00000 -0.05966 -0.06062 1.70364 A28 2.10453 0.00069 0.00000 -0.00803 -0.00860 2.09593 A29 1.61351 0.00060 0.00000 0.02837 0.02803 1.64155 A30 1.69923 -0.00065 0.00000 0.00406 0.00530 1.70453 A31 2.05688 0.00031 0.00000 0.01222 0.01135 2.06824 A32 2.10195 0.00017 0.00000 -0.00857 -0.00819 2.09376 A33 2.11030 -0.00035 0.00000 -0.00262 -0.00227 2.10803 A34 1.90211 -0.00068 0.00000 -0.00132 -0.00126 1.90085 A35 2.35415 0.00049 0.00000 0.00156 0.00150 2.35566 A36 2.02691 0.00018 0.00000 -0.00017 -0.00024 2.02667 A37 1.75780 0.00055 0.00000 -0.06087 -0.05989 1.69791 A38 1.86917 -0.00096 0.00000 0.01988 0.01772 1.88689 A39 1.52125 0.00069 0.00000 0.03616 0.03697 1.55822 A40 1.87033 -0.00071 0.00000 0.00318 0.00282 1.87315 A41 2.10827 0.00020 0.00000 0.01658 0.01626 2.12454 A42 2.20597 0.00041 0.00000 -0.02045 -0.01932 2.18664 A43 1.88738 -0.00125 0.00000 -0.01944 -0.02282 1.86456 A44 1.72476 0.00114 0.00000 0.06079 0.06196 1.78672 A45 1.57927 0.00000 0.00000 -0.03984 -0.03851 1.54077 A46 1.87154 -0.00121 0.00000 -0.00136 -0.00118 1.87036 A47 2.18514 0.00101 0.00000 0.00588 0.00582 2.19096 A48 2.10269 0.00033 0.00000 -0.00126 -0.00112 2.10157 A49 1.90009 -0.00007 0.00000 -0.00005 -0.00018 1.89991 A50 2.35160 0.00066 0.00000 0.00363 0.00367 2.35527 A51 2.03149 -0.00059 0.00000 -0.00357 -0.00352 2.02797 A52 1.88029 0.00268 0.00000 0.00032 0.00022 1.88050 A53 1.14421 -0.00050 0.00000 -0.02765 -0.02858 1.11563 D1 0.59945 -0.00054 0.00000 -0.00019 -0.00022 0.59923 D2 -2.96914 -0.00024 0.00000 0.03607 0.03708 -2.93206 D3 -1.18851 -0.00071 0.00000 -0.01761 -0.01709 -1.20560 D4 -1.63371 -0.00063 0.00000 0.00533 0.00690 -1.62680 D5 -2.71093 -0.00010 0.00000 0.00044 -0.00006 -2.71099 D6 0.00367 0.00020 0.00000 0.03669 0.03724 0.04091 D7 1.78430 -0.00027 0.00000 -0.01698 -0.01693 1.76737 D8 1.33910 -0.00019 0.00000 0.00596 0.00707 1.34617 D9 -0.00464 -0.00017 0.00000 0.00985 0.01037 0.00573 D10 2.95922 0.00062 0.00000 0.01608 0.01592 2.97514 D11 -2.97796 -0.00058 0.00000 0.00870 0.00966 -2.96830 D12 -0.01410 0.00021 0.00000 0.01493 0.01520 0.00110 D13 -0.53909 0.00043 0.00000 -0.05881 -0.05915 -0.59824 D14 1.58199 -0.00018 0.00000 -0.08264 -0.08234 1.49965 D15 -2.68857 -0.00024 0.00000 -0.07863 -0.07801 -2.76658 D16 3.01099 0.00008 0.00000 -0.09777 -0.09845 2.91254 D17 -1.15111 -0.00053 0.00000 -0.12160 -0.12165 -1.27276 D18 0.86151 -0.00059 0.00000 -0.11759 -0.11732 0.74419 D19 1.18772 0.00064 0.00000 -0.07118 -0.07235 1.11537 D20 -2.97439 0.00003 0.00000 -0.09501 -0.09554 -3.06993 D21 -0.96176 -0.00003 0.00000 -0.09100 -0.09121 -1.05297 D22 1.28617 0.00049 0.00000 -0.13482 -0.13623 1.14995 D23 -2.87593 -0.00012 0.00000 -0.15864 -0.15942 -3.03535 D24 -0.86331 -0.00018 0.00000 -0.15463 -0.15509 -1.01840 D25 2.97181 -0.00105 0.00000 0.07998 0.08051 3.05233 D26 1.01944 -0.00018 0.00000 0.09478 0.09636 1.11580 D27 -1.20270 -0.00069 0.00000 0.10042 0.09957 -1.10313 D28 0.85852 -0.00016 0.00000 0.09415 0.09452 0.95304 D29 -1.09385 0.00072 0.00000 0.10895 0.11036 -0.98349 D30 2.96720 0.00021 0.00000 0.11459 0.11357 3.08077 D31 -1.19841 -0.00046 0.00000 0.09169 0.09238 -1.10603 D32 3.13240 0.00041 0.00000 0.10649 0.10822 -3.04256 D33 0.91027 -0.00009 0.00000 0.11213 0.11143 1.02170 D34 1.92407 -0.00047 0.00000 0.08243 0.08286 2.00693 D35 -0.21331 0.00026 0.00000 0.13698 0.13793 -0.07537 D36 -2.23368 0.00014 0.00000 0.11716 0.11638 -2.11730 D37 -0.05751 0.00017 0.00000 0.09604 0.09640 0.03889 D38 2.03512 -0.00023 0.00000 0.09867 0.09915 2.13427 D39 -2.21570 -0.00022 0.00000 0.09009 0.09087 -2.12482 D40 -2.15925 0.00044 0.00000 0.11955 0.11952 -2.03973 D41 -0.06661 0.00004 0.00000 0.12218 0.12226 0.05565 D42 1.96575 0.00005 0.00000 0.11361 0.11399 2.07975 D43 2.09743 0.00046 0.00000 0.10910 0.10876 2.20620 D44 -2.09312 0.00005 0.00000 0.11173 0.11151 -1.98161 D45 -0.06075 0.00006 0.00000 0.10316 0.10323 0.04248 D46 0.62767 -0.00065 0.00000 -0.08832 -0.08786 0.53981 D47 -2.91680 -0.00049 0.00000 -0.06352 -0.06262 -2.97943 D48 -1.10269 -0.00122 0.00000 -0.09064 -0.08842 -1.19111 D49 -1.48532 0.00001 0.00000 -0.08590 -0.08614 -1.57146 D50 1.25340 0.00017 0.00000 -0.06110 -0.06091 1.19249 D51 3.06751 -0.00056 0.00000 -0.08822 -0.08670 2.98081 D52 2.78379 -0.00001 0.00000 -0.08347 -0.08399 2.69980 D53 -0.76068 0.00015 0.00000 -0.05867 -0.05875 -0.81943 D54 1.05344 -0.00058 0.00000 -0.08579 -0.08455 0.96889 D55 -0.61972 0.00085 0.00000 0.02882 0.02879 -0.59093 D56 2.70049 -0.00001 0.00000 0.02319 0.02382 2.72431 D57 2.94346 0.00087 0.00000 -0.00015 -0.00056 2.94290 D58 -0.01951 0.00001 0.00000 -0.00578 -0.00554 -0.02504 D59 1.19761 0.00116 0.00000 -0.02096 -0.02231 1.17529 D60 -1.76536 0.00031 0.00000 -0.02659 -0.02729 -1.79265 D61 1.04477 -0.00022 0.00000 0.12043 0.11839 1.16316 D62 -0.90105 0.00101 0.00000 0.10255 0.10146 -0.79959 D63 -3.01236 0.00055 0.00000 0.10498 0.10459 -2.90776 D64 -1.05487 0.00028 0.00000 0.10745 0.10631 -0.94855 D65 -3.00069 0.00151 0.00000 0.08956 0.08938 -2.91131 D66 1.17119 0.00105 0.00000 0.09200 0.09252 1.26371 D67 3.11188 -0.00044 0.00000 0.11006 0.10903 -3.06228 D68 1.16606 0.00078 0.00000 0.09218 0.09209 1.25815 D69 -0.94525 0.00033 0.00000 0.09462 0.09523 -0.85002 D70 -1.92736 0.00071 0.00000 -0.01925 -0.01805 -1.94541 D71 0.02412 -0.00035 0.00000 -0.02126 -0.02173 0.00239 D72 2.73090 -0.00048 0.00000 -0.02882 -0.02808 2.70282 D73 1.22095 0.00078 0.00000 -0.03147 -0.03054 1.19041 D74 -3.11076 -0.00029 0.00000 -0.03348 -0.03422 3.13821 D75 -0.40398 -0.00041 0.00000 -0.04104 -0.04057 -0.44455 D76 -0.02792 0.00041 0.00000 0.02603 0.02667 -0.00125 D77 3.10838 0.00036 0.00000 0.03568 0.03652 -3.13829 D78 0.01864 -0.00025 0.00000 -0.11104 -0.11084 -0.09220 D79 1.86342 0.00000 0.00000 -0.05093 -0.05094 1.81247 D80 -1.79659 0.00023 0.00000 -0.04547 -0.04485 -1.84144 D81 -1.85533 -0.00017 0.00000 -0.05210 -0.05182 -1.90715 D82 -0.01056 0.00008 0.00000 0.00801 0.00808 -0.00248 D83 2.61262 0.00032 0.00000 0.01348 0.01418 2.62680 D84 1.75248 0.00006 0.00000 -0.05647 -0.05695 1.69553 D85 -2.68593 0.00031 0.00000 0.00364 0.00295 -2.68298 D86 -0.06276 0.00055 0.00000 0.00911 0.00905 -0.05371 D87 1.75905 0.00106 0.00000 -0.04832 -0.04650 1.71255 D88 -1.90613 0.00060 0.00000 -0.04845 -0.04577 -1.95190 D89 1.95213 -0.00107 0.00000 0.01040 0.00809 1.96022 D90 -1.18796 -0.00083 0.00000 -0.00033 -0.00220 -1.19015 D91 -0.00628 0.00019 0.00000 0.00773 0.00807 0.00179 D92 3.13681 0.00043 0.00000 -0.00300 -0.00222 3.13459 D93 -2.65880 -0.00030 0.00000 0.00003 -0.00013 -2.65893 D94 0.48429 -0.00007 0.00000 -0.01070 -0.01041 0.47388 D95 0.02134 -0.00037 0.00000 -0.02099 -0.02162 -0.00028 D96 -3.12144 -0.00055 0.00000 -0.01247 -0.01350 -3.13494 Item Value Threshold Converged? Maximum Force 0.010856 0.000450 NO RMS Force 0.001040 0.000300 NO Maximum Displacement 0.266587 0.001800 NO RMS Displacement 0.061623 0.001200 NO Predicted change in Energy=-7.552794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572024 1.145943 0.404860 2 6 0 -0.235275 1.152686 0.014336 3 6 0 0.595356 2.361442 0.277749 4 6 0 -0.174924 3.672165 0.172627 5 6 0 -1.622689 3.482540 -0.122066 6 6 0 -2.281944 2.348634 0.336476 7 1 0 -0.094620 4.229897 1.147596 8 1 0 0.298172 4.333789 -0.602976 9 1 0 0.999057 2.259541 1.324681 10 1 0 1.483070 2.377073 -0.411515 11 1 0 0.319598 0.213281 -0.141330 12 1 0 -2.097875 0.201166 0.605111 13 1 0 -3.371865 2.352382 0.484430 14 1 0 -2.193718 4.393311 -0.365067 15 6 0 0.602576 1.634943 -2.601225 16 6 0 -0.777263 1.476380 -2.070095 17 6 0 -1.405381 2.719199 -2.167163 18 6 0 -0.418633 3.665378 -2.757724 19 8 0 0.784924 2.972337 -3.007144 20 8 0 1.562306 0.892565 -2.747739 21 8 0 -0.432811 4.843815 -3.061390 22 1 0 -1.286972 0.509190 -2.073392 23 1 0 -2.476637 2.879814 -2.305770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392642 0.000000 3 C 2.488198 1.490109 0.000000 4 C 2.896138 2.525168 1.523935 0.000000 5 C 2.395810 2.715096 2.517228 1.489572 0.000000 6 C 1.398259 2.392263 2.877928 2.493615 1.389468 7 H 3.499307 3.282270 2.173436 1.126090 2.122635 8 H 3.830891 3.284061 2.180401 1.123889 2.155367 9 H 2.949005 2.113223 1.126688 2.168172 3.234557 10 H 3.393486 2.152483 1.123995 2.183444 3.309316 11 H 2.178627 1.102088 2.205962 3.508134 3.802750 12 H 1.099647 2.173404 3.468062 3.991568 3.394408 13 H 2.168237 3.390937 3.972611 3.472676 2.169035 14 H 3.394804 3.805404 3.510077 2.210135 1.102102 15 C 3.742266 2.788499 2.969233 3.528319 3.809416 16 C 2.620351 2.177931 2.860034 3.195949 2.921342 17 C 3.019637 2.929514 3.179392 2.810122 2.193703 18 C 4.204736 3.745873 3.455796 2.940476 2.903424 19 O 4.531302 3.671687 3.346589 3.394409 3.792174 20 O 4.452764 3.305756 3.499453 4.390067 4.873020 21 O 5.194897 4.808695 4.285925 3.449368 3.450870 22 H 2.574577 2.424616 3.535797 4.035550 3.572281 23 H 3.342476 3.659176 4.047273 3.473925 2.420964 6 7 8 9 10 6 C 0.000000 7 H 2.996908 0.000000 8 H 3.388275 1.797104 0.000000 9 H 3.427748 2.260485 2.917123 0.000000 10 H 3.838701 2.890137 2.295512 1.806228 0.000000 11 H 3.399420 4.238646 4.146343 2.607304 2.471571 12 H 2.172018 4.531887 4.927381 3.787569 4.311759 13 H 1.099923 3.834734 4.310174 4.451921 4.936974 14 H 2.163481 2.592502 2.503929 4.195479 4.193584 15 C 4.178504 4.612324 3.371858 3.995005 2.474037 16 C 2.969255 4.289686 3.387298 3.910648 2.944697 17 C 2.678412 3.871425 2.820580 4.264456 3.397425 18 C 3.844453 3.959191 2.367176 4.544476 3.283429 19 O 4.579791 4.429100 2.805441 4.395298 2.753005 20 O 5.139142 5.390439 4.247360 4.332492 2.769113 21 O 4.603337 4.266947 2.615007 5.288321 4.096004 22 H 3.190766 5.063609 4.393445 4.453826 3.731482 23 H 2.702133 4.407093 3.565545 5.064125 4.418170 11 12 13 14 15 11 H 0.000000 12 H 2.530118 0.000000 13 H 4.312103 2.503066 0.000000 14 H 4.882569 4.304011 2.505009 0.000000 15 C 2.855221 4.430434 5.082536 4.519764 0.000000 16 C 2.553167 3.244521 3.744988 3.663599 1.487010 17 C 3.655021 3.808614 3.321530 2.582959 2.322910 18 C 4.394028 5.111681 4.577893 3.066859 2.278163 19 O 4.005223 5.388721 5.463912 4.227535 1.409484 20 O 2.966331 5.011643 6.076514 5.660395 1.222159 21 O 5.525823 6.145718 5.236231 3.251754 3.403034 22 H 2.530118 2.815462 3.779761 4.339005 2.261928 23 H 4.428784 3.973895 2.977387 2.477306 3.334449 16 17 18 19 20 16 C 0.000000 17 C 1.395906 0.000000 18 C 2.322319 1.489190 0.000000 19 O 2.357197 2.359467 1.411052 0.000000 20 O 2.504721 3.532821 3.407743 2.235412 0.000000 21 O 3.527171 2.501904 1.217016 2.233439 4.437482 22 H 1.093284 2.215164 3.344226 3.351379 2.952982 23 H 2.216538 1.092062 2.248722 3.337404 4.523003 21 22 23 21 O 0.000000 22 H 4.527107 0.000000 23 H 2.933510 2.662547 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 -2.281633 -0.782519 -0.623412 2 6 0 -1.322680 -1.354225 0.209062 3 6 0 -0.955519 -0.666062 1.478727 4 6 0 -0.990782 0.854687 1.386781 5 6 0 -1.437637 1.354141 0.056484 6 6 0 -2.339835 0.612621 -0.696383 7 1 0 -1.703210 1.257566 2.160225 8 1 0 0.018080 1.277874 1.644148 9 1 0 -1.696488 -1.000763 2.258706 10 1 0 0.056896 -1.010165 1.825098 11 1 0 -1.095345 -2.431655 0.163662 12 1 0 -2.864499 -1.400064 -1.322074 13 1 0 -2.971956 1.097160 -1.454985 14 1 0 -1.330993 2.437070 -0.118217 15 6 0 1.422541 -1.145252 -0.233450 16 6 0 0.294851 -0.697860 -1.093306 17 6 0 0.306452 0.697976 -1.101071 18 6 0 1.441981 1.132815 -0.241318 19 8 0 2.094051 -0.011098 0.265963 20 8 0 1.863738 -2.229646 0.117416 21 8 0 1.905855 2.207561 0.091651 22 1 0 -0.107577 -1.330509 -1.888967 23 1 0 -0.040501 1.331006 -1.920520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222410 0.8767702 0.6726009 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 470.3434731186 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.015670 -0.000357 0.004499 Ang= 1.87 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) = -0.498859338286E-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 0.004495922 -0.002758680 -0.000487918 2 6 -0.001773071 0.000240480 0.005611104 3 6 -0.000207201 0.000453730 -0.000358345 4 6 0.000331952 -0.001238765 -0.000682508 5 6 0.000313846 0.001955495 0.004387747 6 6 -0.002261318 0.002574696 -0.001116526 7 1 -0.000330586 -0.000539730 0.000106180 8 1 0.000100249 0.000377068 0.000430707 9 1 0.000606026 -0.000035167 -0.000497503 10 1 -0.000325502 0.000406792 -0.000012012 11 1 -0.000474861 -0.000261854 0.000656041 12 1 0.000012906 0.000046998 -0.000372095 13 1 -0.000037214 0.000140010 -0.000159491 14 1 0.000762958 0.000270942 -0.000401614 15 6 0.005001573 -0.002360890 -0.000319761 16 6 0.001969442 -0.007986654 -0.003220161 17 6 -0.005986691 0.004934740 -0.004683797 18 6 -0.000033761 -0.005224974 0.001633742 19 8 -0.000206737 -0.000285720 0.000631424 20 8 -0.003140279 0.002018314 0.000157336 21 8 -0.000009784 0.006489605 -0.001944710 22 1 0.001955814 -0.000829558 -0.000637346 23 1 -0.000763684 0.001613124 0.001279504 ------------------------------------------------------------------- Cartesian Forces: Max 0.007986654 RMS 0.002394784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008396851 RMS 0.001102146 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 14 15 16 24 27 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 --- -0.08048 0.00150 0.00306 0.00791 0.00873 Eigenvalues --- 0.01129 0.01274 0.01448 0.01821 0.01956 Eigenvalues --- 0.02294 0.02331 0.02695 0.03001 0.03539 Eigenvalues --- 0.03835 0.04006 0.04049 0.04209 0.04436 Eigenvalues --- 0.04658 0.04761 0.05254 0.06642 0.07661 Eigenvalues --- 0.08721 0.08820 0.09271 0.10511 0.11080 Eigenvalues --- 0.11212 0.11258 0.12327 0.12582 0.15180 Eigenvalues --- 0.15430 0.16199 0.18759 0.20652 0.28067 Eigenvalues --- 0.31965 0.32769 0.36666 0.38155 0.38851 Eigenvalues --- 0.39047 0.39205 0.40009 0.40465 0.40830 Eigenvalues --- 0.41538 0.41686 0.42889 0.45086 0.46680 Eigenvalues --- 0.49426 0.51439 0.54718 0.62099 0.64255 Eigenvalues --- 0.69920 0.92333 1.059401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D55 D83 1 0.55957 0.40817 0.25210 0.14836 0.14809 D56 D94 D93 D46 D75 1 0.14164 -0.13505 -0.13179 -0.13100 0.13087 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05218 -0.10813 0.00430 -0.08048 2 R2 -0.03637 0.08483 0.00001 0.00150 3 R3 -0.00575 0.00449 -0.00166 0.00306 4 R4 0.04976 -0.01875 0.00025 0.00791 5 R5 -0.00246 -0.00379 0.00032 0.00873 6 R6 -0.16817 0.40817 0.00003 0.01129 7 R7 0.18827 0.25210 0.00056 0.01274 8 R8 0.04580 0.01254 0.00028 0.01448 9 R9 -0.00697 0.00871 0.00023 0.01821 10 R10 -0.00558 0.00184 0.00028 0.01956 11 R11 0.05078 -0.01962 -0.00008 0.02294 12 R12 -0.00685 0.00877 -0.00020 0.02331 13 R13 -0.00555 0.00214 -0.00022 0.02695 14 R14 0.05599 -0.13015 0.00030 0.03001 15 R15 -0.00247 0.00009 -0.00026 0.03539 16 R16 -0.23081 0.55957 0.00025 0.03835 17 R17 -0.00580 0.00396 -0.00014 0.04006 18 R18 0.03747 0.02641 -0.00016 0.04049 19 R19 -0.00781 -0.00570 -0.00014 0.04209 20 R20 -0.06795 -0.05956 -0.00043 0.04436 21 R21 0.05101 -0.12790 -0.00015 0.04658 22 R22 0.00035 -0.02551 0.00042 0.04761 23 R23 0.03792 0.01537 -0.00088 0.05254 24 R24 0.00018 -0.02069 0.00041 0.06642 25 R25 -0.00751 0.01020 0.00015 0.07661 26 R26 -0.07382 0.05658 0.00066 0.08721 27 A1 -0.01791 0.02283 0.00063 0.08820 28 A2 0.00313 0.01415 0.00010 0.09271 29 A3 0.01803 -0.04016 -0.00005 0.10511 30 A4 -0.04586 0.02300 0.00058 0.11080 31 A5 -0.01071 0.00806 0.00013 0.11212 32 A6 0.07598 -0.00630 -0.00007 0.11258 33 A7 0.09299 0.01697 -0.00008 0.12327 34 A8 -0.01092 0.00835 0.00057 0.12582 35 A9 0.07530 -0.05885 0.00057 0.15180 36 A10 0.05513 -0.09424 0.00023 0.15430 37 A11 0.02765 -0.04042 -0.00101 0.16199 38 A12 0.02267 -0.02604 -0.00024 0.18759 39 A13 -0.02981 0.01790 0.00198 0.20652 40 A14 0.00491 -0.01745 -0.00287 0.28067 41 A15 0.00669 0.00851 -0.00255 0.31965 42 A16 0.00844 -0.02408 0.00044 0.32769 43 A17 0.01057 0.01717 -0.00462 0.36666 44 A18 0.00084 -0.00521 -0.00035 0.38155 45 A19 -0.02781 0.00660 0.00382 0.38851 46 A20 0.00667 -0.01763 0.00000 0.39047 47 A21 0.01166 0.02159 0.00002 0.39205 48 A22 0.00430 -0.02349 -0.00039 0.40009 49 A23 0.00469 0.01544 -0.00032 0.40465 50 A24 0.00233 -0.00476 -0.00004 0.40830 51 A25 -0.04734 0.04713 0.00054 0.41538 52 A26 -0.00909 0.00328 -0.00155 0.41686 53 A27 0.09090 -0.09362 -0.00398 0.42889 54 A28 -0.01108 0.00961 -0.00003 0.45086 55 A29 0.07707 -0.04656 -0.00046 0.46680 56 A30 0.00857 -0.01733 0.00050 0.49426 57 A31 -0.01566 0.01561 -0.00097 0.51439 58 A32 0.01681 -0.03547 -0.00396 0.54718 59 A33 0.00236 0.02144 -0.00213 0.62099 60 A34 -0.00471 -0.00516 0.00054 0.64255 61 A35 -0.00483 -0.00200 0.00520 0.69920 62 A36 0.00969 0.00732 0.00778 0.92333 63 A37 -0.00202 -0.04310 0.00161 1.05940 64 A38 -0.00474 -0.01957 0.000001000.00000 65 A39 0.18227 -0.05444 0.000001000.00000 66 A40 -0.00670 0.01247 0.000001000.00000 67 A41 -0.02582 -0.00221 0.000001000.00000 68 A42 -0.05794 0.04451 0.000001000.00000 69 A43 0.00759 -0.00771 0.000001000.00000 70 A44 -0.01780 -0.03584 0.000001000.00000 71 A45 0.18443 -0.09479 0.000001000.00000 72 A46 -0.01079 0.02117 0.000001000.00000 73 A47 -0.05682 0.05407 0.000001000.00000 74 A48 -0.03119 -0.00192 0.000001000.00000 75 A49 -0.00244 -0.01008 0.000001000.00000 76 A50 0.00402 0.02218 0.000001000.00000 77 A51 -0.00168 -0.01212 0.000001000.00000 78 A52 0.02465 -0.01835 0.000001000.00000 79 A53 -0.16276 0.08881 0.000001000.00000 80 D1 0.17579 -0.10051 0.000001000.00000 81 D2 -0.02647 0.01801 0.000001000.00000 82 D3 0.05173 -0.03243 0.000001000.00000 83 D4 0.06796 -0.00512 0.000001000.00000 84 D5 0.19926 -0.12563 0.000001000.00000 85 D6 -0.00300 -0.00712 0.000001000.00000 86 D7 0.07520 -0.05756 0.000001000.00000 87 D8 0.09143 -0.03025 0.000001000.00000 88 D9 -0.00214 -0.03262 0.000001000.00000 89 D10 0.02078 -0.02019 0.000001000.00000 90 D11 -0.02399 -0.01306 0.000001000.00000 91 D12 -0.00107 -0.00063 0.000001000.00000 92 D13 -0.16101 0.11000 0.000001000.00000 93 D14 -0.16521 0.07877 0.000001000.00000 94 D15 -0.15809 0.06737 0.000001000.00000 95 D16 0.03001 -0.00198 0.000001000.00000 96 D17 0.02581 -0.03321 0.000001000.00000 97 D18 0.03293 -0.04461 0.000001000.00000 98 D19 -0.03922 0.07387 0.000001000.00000 99 D20 -0.04342 0.04264 0.000001000.00000 100 D21 -0.03630 0.03124 0.000001000.00000 101 D22 -0.02791 0.08809 0.000001000.00000 102 D23 -0.03211 0.05686 0.000001000.00000 103 D24 -0.02500 0.04546 0.000001000.00000 104 D25 -0.03750 -0.00727 0.000001000.00000 105 D26 -0.02818 0.00154 0.000001000.00000 106 D27 -0.03770 -0.02006 0.000001000.00000 107 D28 -0.01948 -0.02081 0.000001000.00000 108 D29 -0.01016 -0.01200 0.000001000.00000 109 D30 -0.01968 -0.03360 0.000001000.00000 110 D31 -0.03342 -0.00448 0.000001000.00000 111 D32 -0.02410 0.00433 0.000001000.00000 112 D33 -0.03362 -0.01727 0.000001000.00000 113 D34 -0.00021 -0.01563 0.000001000.00000 114 D35 -0.02652 -0.03704 0.000001000.00000 115 D36 -0.04403 -0.00397 0.000001000.00000 116 D37 -0.00529 0.01001 0.000001000.00000 117 D38 -0.01334 -0.02785 0.000001000.00000 118 D39 -0.00010 -0.03150 0.000001000.00000 119 D40 0.00159 0.03742 0.000001000.00000 120 D41 -0.00645 -0.00044 0.000001000.00000 121 D42 0.00678 -0.00409 0.000001000.00000 122 D43 -0.01034 0.04802 0.000001000.00000 123 D44 -0.01838 0.01016 0.000001000.00000 124 D45 -0.00515 0.00651 0.000001000.00000 125 D46 0.16666 -0.13100 0.000001000.00000 126 D47 -0.02441 0.03875 0.000001000.00000 127 D48 0.03169 -0.03024 0.000001000.00000 128 D49 0.17281 -0.09669 0.000001000.00000 129 D50 -0.01826 0.07306 0.000001000.00000 130 D51 0.03784 0.00407 0.000001000.00000 131 D52 0.16516 -0.08600 0.000001000.00000 132 D53 -0.02591 0.08375 0.000001000.00000 133 D54 0.03019 0.01476 0.000001000.00000 134 D55 -0.17595 0.14836 0.000001000.00000 135 D56 -0.20053 0.14164 0.000001000.00000 136 D57 0.02251 -0.02703 0.000001000.00000 137 D58 -0.00207 -0.03375 0.000001000.00000 138 D59 -0.03207 0.01962 0.000001000.00000 139 D60 -0.05664 0.01291 0.000001000.00000 140 D61 -0.02036 0.03893 0.000001000.00000 141 D62 -0.00374 0.03330 0.000001000.00000 142 D63 -0.01375 0.06121 0.000001000.00000 143 D64 -0.00209 0.01526 0.000001000.00000 144 D65 0.01453 0.00963 0.000001000.00000 145 D66 0.00452 0.03754 0.000001000.00000 146 D67 -0.00758 0.01759 0.000001000.00000 147 D68 0.00904 0.01196 0.000001000.00000 148 D69 -0.00097 0.03987 0.000001000.00000 149 D70 0.00854 0.00265 0.000001000.00000 150 D71 0.00088 -0.03186 0.000001000.00000 151 D72 -0.20232 0.09472 0.000001000.00000 152 D73 0.04191 0.03880 0.000001000.00000 153 D74 0.03426 0.00429 0.000001000.00000 154 D75 -0.16895 0.13087 0.000001000.00000 155 D76 -0.00301 0.04395 0.000001000.00000 156 D77 -0.02927 0.01550 0.000001000.00000 157 D78 0.01598 -0.00921 0.000001000.00000 158 D79 -0.00548 -0.04402 0.000001000.00000 159 D80 -0.20565 0.09682 0.000001000.00000 160 D81 0.02295 0.04205 0.000001000.00000 161 D82 0.00149 0.00725 0.000001000.00000 162 D83 -0.19868 0.14809 0.000001000.00000 163 D84 0.22431 -0.07480 0.000001000.00000 164 D85 0.20285 -0.10960 0.000001000.00000 165 D86 0.00268 0.03124 0.000001000.00000 166 D87 0.10917 -0.08484 0.000001000.00000 167 D88 -0.11644 0.05376 0.000001000.00000 168 D89 -0.00642 0.00357 0.000001000.00000 169 D90 -0.02169 0.00031 0.000001000.00000 170 D91 -0.00338 0.01959 0.000001000.00000 171 D92 -0.01865 0.01634 0.000001000.00000 172 D93 0.19393 -0.13179 0.000001000.00000 173 D94 0.17865 -0.13505 0.000001000.00000 174 D95 0.00391 -0.03938 0.000001000.00000 175 D96 0.01592 -0.03700 0.000001000.00000 RFO step: Lambda0=2.286772219D-04 Lambda=-1.12421877D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03407283 RMS(Int)= 0.00068236 Iteration 2 RMS(Cart)= 0.00071891 RMS(Int)= 0.00032065 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00032065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63171 -0.00221 0.00000 0.00347 0.00347 2.63518 R2 2.64233 0.00439 0.00000 -0.00205 -0.00247 2.63986 R3 2.07803 -0.00011 0.00000 -0.00050 -0.00050 2.07753 R4 2.81590 0.00046 0.00000 -0.00012 -0.00021 2.81569 R5 2.08264 -0.00011 0.00000 0.00005 0.00005 2.08269 R6 4.11569 0.00273 0.00000 -0.01322 -0.01380 4.10190 R7 4.58186 0.00150 0.00000 0.01285 0.01291 4.59477 R8 2.87982 -0.00043 0.00000 -0.00489 -0.00462 2.87520 R9 2.12913 -0.00024 0.00000 -0.00110 -0.00110 2.12804 R10 2.12404 -0.00024 0.00000 -0.00008 -0.00008 2.12397 R11 2.81488 -0.00035 0.00000 -0.00019 0.00011 2.81499 R12 2.12800 -0.00020 0.00000 -0.00013 -0.00013 2.12787 R13 2.12384 -0.00003 0.00000 0.00004 0.00004 2.12388 R14 2.62571 0.00026 0.00000 0.01315 0.01275 2.63846 R15 2.08267 -0.00008 0.00000 0.00025 0.00025 2.08292 R16 4.14550 0.00252 0.00000 -0.05556 -0.05529 4.09020 R17 2.07855 0.00002 0.00000 -0.00105 -0.00105 2.07750 R18 2.81004 0.00089 0.00000 0.00124 0.00131 2.81135 R19 2.66354 0.00067 0.00000 0.00053 0.00051 2.66405 R20 2.30955 -0.00371 0.00000 -0.00361 -0.00361 2.30594 R21 2.63788 0.00840 0.00000 0.03343 0.03366 2.67154 R22 2.06601 -0.00094 0.00000 -0.00286 -0.00221 2.06380 R23 2.81416 0.00047 0.00000 -0.00173 -0.00176 2.81240 R24 2.06370 0.00082 0.00000 0.00210 0.00210 2.06580 R25 2.66650 0.00114 0.00000 -0.00311 -0.00319 2.66331 R26 2.29983 0.00677 0.00000 0.00784 0.00784 2.30766 A1 2.05948 0.00019 0.00000 0.00082 0.00091 2.06039 A2 2.11091 -0.00019 0.00000 -0.00260 -0.00260 2.10831 A3 2.10031 0.00005 0.00000 0.00188 0.00176 2.10207 A4 2.08221 -0.00029 0.00000 0.00495 0.00524 2.08745 A5 2.11618 0.00008 0.00000 -0.00971 -0.01000 2.10618 A6 1.60103 -0.00016 0.00000 0.00967 0.00974 1.61077 A7 1.39369 0.00024 0.00000 0.03711 0.03736 1.43105 A8 2.02168 0.00019 0.00000 -0.00059 -0.00062 2.02106 A9 1.75925 0.00049 0.00000 -0.00925 -0.00940 1.74985 A10 2.22596 0.00009 0.00000 -0.01375 -0.01525 2.21071 A11 1.68786 -0.00029 0.00000 0.01309 0.01305 1.70091 A12 1.44097 -0.00025 0.00000 -0.01539 -0.01469 1.42629 A13 1.98640 0.00070 0.00000 -0.00273 -0.00340 1.98300 A14 1.86568 -0.00025 0.00000 0.00583 0.00609 1.87177 A15 1.92104 0.00011 0.00000 0.00218 0.00231 1.92335 A16 1.89969 -0.00029 0.00000 0.00407 0.00443 1.90412 A17 1.92297 -0.00029 0.00000 -0.00275 -0.00268 1.92029 A18 1.86303 -0.00002 0.00000 -0.00661 -0.00672 1.85630 A19 1.97733 0.00073 0.00000 0.00293 0.00266 1.97998 A20 1.90733 -0.00049 0.00000 -0.00262 -0.00229 1.90504 A21 1.91895 0.00007 0.00000 0.00199 0.00183 1.92078 A22 1.87932 -0.00030 0.00000 -0.00500 -0.00501 1.87431 A23 1.92575 -0.00019 0.00000 -0.00146 -0.00129 1.92445 A24 1.85033 0.00012 0.00000 0.00407 0.00403 1.85436 A25 2.09410 -0.00057 0.00000 -0.00639 -0.00623 2.08787 A26 2.02863 -0.00001 0.00000 -0.00658 -0.00671 2.02192 A27 1.70364 0.00088 0.00000 0.03725 0.03722 1.74086 A28 2.09593 0.00067 0.00000 0.00583 0.00564 2.10157 A29 1.64155 -0.00049 0.00000 -0.01594 -0.01633 1.62522 A30 1.70453 -0.00059 0.00000 -0.00172 -0.00124 1.70328 A31 2.06824 -0.00027 0.00000 -0.00608 -0.00641 2.06183 A32 2.09376 0.00043 0.00000 0.00826 0.00841 2.10217 A33 2.10803 -0.00005 0.00000 -0.00140 -0.00128 2.10675 A34 1.90085 -0.00046 0.00000 0.00193 0.00201 1.90286 A35 2.35566 0.00002 0.00000 -0.00267 -0.00272 2.35293 A36 2.02667 0.00045 0.00000 0.00077 0.00072 2.02739 A37 1.69791 0.00071 0.00000 0.02656 0.02710 1.72501 A38 1.88689 -0.00078 0.00000 -0.00976 -0.01054 1.87635 A39 1.55822 -0.00028 0.00000 0.01396 0.01418 1.57240 A40 1.87315 -0.00057 0.00000 -0.00500 -0.00523 1.86792 A41 2.12454 -0.00021 0.00000 -0.01888 -0.01962 2.10492 A42 2.18664 0.00096 0.00000 0.00873 0.00930 2.19595 A43 1.86456 -0.00089 0.00000 0.00946 0.00826 1.87282 A44 1.78672 0.00048 0.00000 -0.03581 -0.03544 1.75128 A45 1.54077 -0.00010 0.00000 0.02296 0.02322 1.56399 A46 1.87036 -0.00091 0.00000 -0.00577 -0.00569 1.86467 A47 2.19096 0.00132 0.00000 0.00913 0.00906 2.20002 A48 2.10157 -0.00008 0.00000 -0.00364 -0.00361 2.09796 A49 1.89991 -0.00019 0.00000 0.00475 0.00470 1.90461 A50 2.35527 0.00026 0.00000 -0.00245 -0.00243 2.35284 A51 2.02797 -0.00007 0.00000 -0.00227 -0.00225 2.02573 A52 1.88050 0.00213 0.00000 0.00409 0.00404 1.88454 A53 1.11563 0.00068 0.00000 -0.01193 -0.01226 1.10337 D1 0.59923 -0.00052 0.00000 0.00279 0.00284 0.60206 D2 -2.93206 -0.00052 0.00000 -0.01312 -0.01282 -2.94487 D3 -1.20560 -0.00095 0.00000 0.00704 0.00713 -1.19847 D4 -1.62680 -0.00070 0.00000 -0.00337 -0.00256 -1.62936 D5 -2.71099 -0.00014 0.00000 0.00363 0.00351 -2.70747 D6 0.04091 -0.00014 0.00000 -0.01228 -0.01214 0.02878 D7 1.76737 -0.00057 0.00000 0.00788 0.00781 1.77517 D8 1.34617 -0.00032 0.00000 -0.00253 -0.00189 1.34428 D9 0.00573 -0.00025 0.00000 -0.00541 -0.00512 0.00061 D10 2.97514 0.00041 0.00000 -0.00050 -0.00050 2.97464 D11 -2.96830 -0.00060 0.00000 -0.00580 -0.00536 -2.97366 D12 0.00110 0.00006 0.00000 -0.00089 -0.00074 0.00036 D13 -0.59824 0.00035 0.00000 0.02020 0.02006 -0.57817 D14 1.49965 0.00024 0.00000 0.02764 0.02772 1.52737 D15 -2.76658 0.00013 0.00000 0.02415 0.02432 -2.74226 D16 2.91254 0.00037 0.00000 0.03736 0.03711 2.94965 D17 -1.27276 0.00026 0.00000 0.04480 0.04477 -1.22799 D18 0.74419 0.00015 0.00000 0.04131 0.04137 0.78556 D19 1.11537 0.00037 0.00000 0.02745 0.02735 1.14273 D20 -3.06993 0.00026 0.00000 0.03489 0.03501 -3.03491 D21 -1.05297 0.00016 0.00000 0.03140 0.03161 -1.02136 D22 1.14995 0.00050 0.00000 0.06849 0.06778 1.21773 D23 -3.03535 0.00039 0.00000 0.07593 0.07544 -2.95991 D24 -1.01840 0.00029 0.00000 0.07244 0.07204 -0.94636 D25 3.05233 -0.00033 0.00000 -0.05176 -0.05171 3.00061 D26 1.11580 0.00021 0.00000 -0.05438 -0.05394 1.06186 D27 -1.10313 -0.00054 0.00000 -0.06712 -0.06712 -1.17025 D28 0.95304 -0.00006 0.00000 -0.05780 -0.05799 0.89505 D29 -0.98349 0.00047 0.00000 -0.06042 -0.06021 -1.04371 D30 3.08077 -0.00027 0.00000 -0.07316 -0.07339 3.00737 D31 -1.10603 -0.00030 0.00000 -0.05866 -0.05870 -1.16473 D32 -3.04256 0.00023 0.00000 -0.06127 -0.06092 -3.10348 D33 1.02170 -0.00051 0.00000 -0.07402 -0.07410 0.94760 D34 2.00693 -0.00050 0.00000 -0.05785 -0.05750 1.94943 D35 -0.07537 -0.00033 0.00000 -0.09005 -0.08953 -0.16490 D36 -2.11730 -0.00040 0.00000 -0.07368 -0.07392 -2.19122 D37 0.03889 -0.00015 0.00000 -0.03730 -0.03714 0.00175 D38 2.13427 -0.00040 0.00000 -0.04357 -0.04337 2.09090 D39 -2.12482 -0.00049 0.00000 -0.03904 -0.03879 -2.16361 D40 -2.03973 -0.00008 0.00000 -0.04577 -0.04576 -2.08549 D41 0.05565 -0.00032 0.00000 -0.05203 -0.05199 0.00366 D42 2.07975 -0.00042 0.00000 -0.04750 -0.04741 2.03233 D43 2.20620 0.00028 0.00000 -0.03860 -0.03870 2.16750 D44 -1.98161 0.00004 0.00000 -0.04487 -0.04493 -2.02654 D45 0.04248 -0.00006 0.00000 -0.04034 -0.04035 0.00213 D46 0.53981 -0.00048 0.00000 0.03517 0.03527 0.57508 D47 -2.97943 -0.00011 0.00000 0.01650 0.01680 -2.96263 D48 -1.19111 -0.00032 0.00000 0.03282 0.03354 -1.15757 D49 -1.57146 -0.00012 0.00000 0.04009 0.03995 -1.53151 D50 1.19249 0.00025 0.00000 0.02142 0.02148 1.21397 D51 2.98081 0.00004 0.00000 0.03774 0.03822 3.01903 D52 2.69980 0.00000 0.00000 0.03882 0.03864 2.73844 D53 -0.81943 0.00037 0.00000 0.02014 0.02017 -0.79926 D54 0.96889 0.00016 0.00000 0.03647 0.03691 1.00579 D55 -0.59093 0.00082 0.00000 -0.01165 -0.01179 -0.60273 D56 2.72431 0.00011 0.00000 -0.01758 -0.01741 2.70690 D57 2.94290 0.00059 0.00000 0.01057 0.01036 2.95326 D58 -0.02504 -0.00012 0.00000 0.00464 0.00474 -0.02030 D59 1.17529 0.00145 0.00000 0.02113 0.02072 1.19601 D60 -1.79265 0.00074 0.00000 0.01520 0.01510 -1.77755 D61 1.16316 -0.00110 0.00000 -0.06673 -0.06717 1.09600 D62 -0.79959 0.00002 0.00000 -0.04881 -0.04912 -0.84871 D63 -2.90776 0.00009 0.00000 -0.04710 -0.04712 -2.95488 D64 -0.94855 -0.00057 0.00000 -0.06311 -0.06338 -1.01193 D65 -2.91131 0.00056 0.00000 -0.04519 -0.04533 -2.95664 D66 1.26371 0.00063 0.00000 -0.04348 -0.04333 1.22038 D67 -3.06228 -0.00105 0.00000 -0.06560 -0.06578 -3.12805 D68 1.25815 0.00008 0.00000 -0.04768 -0.04773 1.21043 D69 -0.85002 0.00014 0.00000 -0.04597 -0.04572 -0.89575 D70 -1.94541 0.00055 0.00000 0.01043 0.01093 -1.93448 D71 0.00239 -0.00016 0.00000 0.00884 0.00861 0.01100 D72 2.70282 0.00048 0.00000 -0.01965 -0.01888 2.68395 D73 1.19041 0.00054 0.00000 0.01663 0.01690 1.20731 D74 3.13821 -0.00017 0.00000 0.01505 0.01458 -3.13040 D75 -0.44455 0.00047 0.00000 -0.01345 -0.01291 -0.45745 D76 -0.00125 0.00025 0.00000 -0.01628 -0.01602 -0.01727 D77 -3.13829 0.00025 0.00000 -0.02116 -0.02073 3.12417 D78 -0.09220 0.00049 0.00000 0.06462 0.06485 -0.02735 D79 1.81247 0.00026 0.00000 0.02576 0.02596 1.83844 D80 -1.84144 0.00074 0.00000 0.02332 0.02356 -1.81788 D81 -1.90715 0.00024 0.00000 0.04070 0.04078 -1.86637 D82 -0.00248 0.00001 0.00000 0.00184 0.00189 -0.00059 D83 2.62680 0.00049 0.00000 -0.00059 -0.00051 2.62628 D84 1.69553 -0.00003 0.00000 0.07956 0.07971 1.77524 D85 -2.68298 -0.00026 0.00000 0.04070 0.04082 -2.64216 D86 -0.05371 0.00022 0.00000 0.03826 0.03842 -0.01529 D87 1.71255 0.00064 0.00000 0.03855 0.03862 1.75118 D88 -1.95190 0.00093 0.00000 -0.00069 -0.00021 -1.95211 D89 1.96022 -0.00097 0.00000 -0.01871 -0.01921 1.94101 D90 -1.19015 -0.00067 0.00000 -0.01364 -0.01412 -1.20427 D91 0.00179 0.00014 0.00000 -0.01194 -0.01180 -0.01001 D92 3.13459 0.00044 0.00000 -0.00687 -0.00671 3.12789 D93 -2.65893 -0.00082 0.00000 -0.01419 -0.01408 -2.67301 D94 0.47388 -0.00052 0.00000 -0.00912 -0.00899 0.46489 D95 -0.00028 -0.00024 0.00000 0.01740 0.01720 0.01692 D96 -3.13494 -0.00048 0.00000 0.01341 0.01318 -3.12176 Item Value Threshold Converged? Maximum Force 0.008397 0.000450 NO RMS Force 0.001102 0.000300 NO Maximum Displacement 0.160740 0.001800 NO RMS Displacement 0.034062 0.001200 NO Predicted change in Energy=-5.386131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592812 1.163006 0.409005 2 6 0 -0.251764 1.145041 0.027116 3 6 0 0.600786 2.341195 0.277060 4 6 0 -0.152938 3.658953 0.175373 5 6 0 -1.596546 3.492278 -0.152057 6 6 0 -2.285883 2.372425 0.317151 7 1 0 -0.091720 4.196675 1.162811 8 1 0 0.342409 4.329032 -0.578814 9 1 0 1.024351 2.238182 1.315375 10 1 0 1.479143 2.345118 -0.424185 11 1 0 0.285235 0.190431 -0.095390 12 1 0 -2.130392 0.227660 0.620617 13 1 0 -3.376077 2.401662 0.455836 14 1 0 -2.141008 4.415853 -0.407962 15 6 0 0.619970 1.666799 -2.596770 16 6 0 -0.752269 1.456725 -2.061898 17 6 0 -1.427704 2.694990 -2.157209 18 6 0 -0.467671 3.665170 -2.750511 19 8 0 0.759047 3.013658 -2.989245 20 8 0 1.598202 0.955526 -2.758527 21 8 0 -0.517871 4.845142 -3.060966 22 1 0 -1.218509 0.469843 -2.099254 23 1 0 -2.503547 2.832109 -2.294285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394479 0.000000 3 C 2.493473 1.490000 0.000000 4 C 2.890947 2.520219 1.521488 0.000000 5 C 2.395895 2.711100 2.517419 1.489629 0.000000 6 C 1.396954 2.393373 2.887116 2.494937 1.396214 7 H 3.467657 3.260044 2.169545 1.126022 2.118856 8 H 3.839868 3.295147 2.179627 1.123909 2.154490 9 H 2.971035 2.117319 1.126108 2.168919 3.255029 10 H 3.395365 2.154043 1.123954 2.179295 3.293918 11 H 2.174253 1.102114 2.205466 3.506559 3.800855 12 H 1.099383 2.173264 3.470504 3.985265 3.397020 13 H 2.171749 3.394735 3.981338 3.471032 2.173869 14 H 3.398377 3.802203 3.505837 2.205810 1.102233 15 C 3.766284 2.813704 2.951961 3.500121 3.771199 16 C 2.626433 2.170630 2.843197 3.195996 2.916123 17 C 2.993274 2.925141 3.188355 2.827577 2.164443 18 C 4.184413 3.756711 3.472851 2.942770 2.838347 19 O 4.528163 3.689432 3.338563 3.356029 3.718539 20 O 4.500987 3.349343 3.482773 4.356924 4.840993 21 O 5.172458 4.826780 4.320134 3.466137 3.384602 22 H 2.629057 2.431448 3.529683 4.059532 3.615191 23 H 3.305015 3.647688 4.060750 3.508311 2.418184 6 7 8 9 10 6 C 0.000000 7 H 2.976135 0.000000 8 H 3.396908 1.799790 0.000000 9 H 3.460076 2.259334 2.902525 0.000000 10 H 3.837415 2.900764 2.291722 1.801206 0.000000 11 H 3.397342 4.216059 4.167131 2.594193 2.485196 12 H 2.171701 4.494801 4.937067 3.804904 4.313234 13 H 1.099368 3.809053 4.314208 4.486568 4.934653 14 H 2.173103 2.591321 2.490801 4.210896 4.170576 15 C 4.175264 4.587071 3.352114 3.974278 2.432780 16 C 2.974955 4.282803 3.412917 3.895258 2.906982 17 C 2.638746 3.881036 2.880056 4.275522 3.402285 18 C 3.793104 3.967105 2.411060 4.560028 3.308235 19 O 4.540379 4.400330 2.777404 4.381953 2.746820 20 O 5.153011 5.360763 4.208171 4.309431 2.719245 21 O 4.544433 4.294462 2.677224 5.322316 4.146179 22 H 3.255476 5.079370 4.431878 4.451645 3.687796 23 H 2.660505 4.430627 3.644596 5.082171 4.426766 11 12 13 14 15 11 H 0.000000 12 H 2.519783 0.000000 13 H 4.312608 2.511009 0.000000 14 H 4.882473 4.312661 2.515653 0.000000 15 C 2.923801 4.470704 5.082009 4.468913 0.000000 16 C 2.558724 3.256642 3.757161 3.663406 1.487702 17 C 3.668524 3.781244 3.272645 2.555394 2.333101 18 C 4.437380 5.093684 4.509539 2.975083 2.280370 19 O 4.070566 5.398310 5.416860 4.127892 1.409755 20 O 3.066195 5.084371 6.096466 5.610768 1.220251 21 O 5.577271 6.121717 5.148575 3.139632 3.407642 22 H 2.520870 2.878869 3.862060 4.391181 2.249496 23 H 4.426161 3.926710 2.917149 2.489557 3.347507 16 17 18 19 20 16 C 0.000000 17 C 1.413717 0.000000 18 C 2.330753 1.488261 0.000000 19 O 2.359680 2.361295 1.409361 0.000000 20 O 2.502240 3.541670 3.407355 2.234574 0.000000 21 O 3.540402 2.503543 1.221162 2.233830 4.438282 22 H 1.092114 2.235710 3.346342 3.342725 2.933325 23 H 2.238897 1.093174 2.246536 3.340726 4.534472 21 22 23 21 O 0.000000 22 H 4.534206 0.000000 23 H 2.929677 2.696231 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 -2.297711 -0.723842 -0.651588 2 6 0 -1.355480 -1.354890 0.159924 3 6 0 -0.961969 -0.729736 1.453922 4 6 0 -0.974778 0.791419 1.424805 5 6 0 -1.381013 1.355580 0.107349 6 6 0 -2.311349 0.672785 -0.678577 7 1 0 -1.706374 1.169439 2.192785 8 1 0 0.031629 1.191109 1.725749 9 1 0 -1.690477 -1.089469 2.233657 10 1 0 0.050484 -1.100072 1.771827 11 1 0 -1.179681 -2.439829 0.078326 12 1 0 -2.900473 -1.300677 -1.367537 13 1 0 -2.925207 1.209746 -1.415774 14 1 0 -1.236790 2.441409 -0.015501 15 6 0 1.422068 -1.143644 -0.236973 16 6 0 0.290365 -0.707467 -1.098515 17 6 0 0.293130 0.706245 -1.101130 18 6 0 1.427566 1.136718 -0.239349 19 8 0 2.075925 -0.004254 0.274567 20 8 0 1.878776 -2.223380 0.101553 21 8 0 1.892672 2.214877 0.096042 22 1 0 -0.072720 -1.347380 -1.905605 23 1 0 -0.054356 1.348774 -1.914420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192448 0.8812600 0.6756543 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 470.5446554946 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.010929 -0.000191 0.002175 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503818778262E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001494979 0.001323498 0.000281472 2 6 0.000292762 0.000465776 -0.001496215 3 6 0.000334654 -0.000405609 -0.000067645 4 6 -0.000134625 0.000094604 0.000056267 5 6 -0.000290683 -0.000905963 -0.000722582 6 6 0.000813738 -0.000413674 -0.000059051 7 1 -0.000060479 0.000044611 0.000098077 8 1 0.000032624 0.000069454 -0.000035894 9 1 0.000166756 -0.000067302 0.000020498 10 1 -0.000014766 -0.000020373 -0.000152207 11 1 -0.000133366 -0.000188339 0.000162291 12 1 -0.000048316 -0.000017527 -0.000003505 13 1 0.000011668 -0.000038710 0.000028854 14 1 -0.000035826 -0.000017592 0.000004454 15 6 -0.001122606 0.000598466 0.000177724 16 6 -0.000470097 0.002264559 0.000878408 17 6 0.000983926 -0.001715109 0.001083575 18 6 -0.000136347 0.000984642 -0.000240883 19 8 0.000219203 -0.000059292 -0.000072209 20 8 0.000602430 -0.000241381 -0.000141402 21 8 0.000075958 -0.001131010 0.000315554 22 1 0.000045460 -0.000187960 -0.000142427 23 1 0.000362911 -0.000435770 0.000026848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002264559 RMS 0.000608053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002235170 RMS 0.000284255 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 14 15 16 17 24 26 27 28 29 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08385 0.00156 0.00261 0.00721 0.00942 Eigenvalues --- 0.01134 0.01264 0.01398 0.01809 0.01958 Eigenvalues --- 0.02261 0.02325 0.02622 0.02990 0.03532 Eigenvalues --- 0.03835 0.03993 0.04044 0.04205 0.04433 Eigenvalues --- 0.04629 0.04760 0.05249 0.06639 0.07654 Eigenvalues --- 0.08731 0.08826 0.09269 0.10492 0.11079 Eigenvalues --- 0.11210 0.11255 0.12312 0.12565 0.15161 Eigenvalues --- 0.15394 0.16083 0.18771 0.20653 0.28014 Eigenvalues --- 0.31932 0.32744 0.36778 0.38156 0.38922 Eigenvalues --- 0.39047 0.39205 0.40014 0.40467 0.40831 Eigenvalues --- 0.41538 0.41654 0.42959 0.45120 0.46685 Eigenvalues --- 0.49417 0.51428 0.54664 0.62144 0.64253 Eigenvalues --- 0.69937 0.92482 1.060921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D55 D56 1 0.56937 0.41436 0.23400 0.14444 0.13890 D83 D75 R21 R14 D46 1 0.13761 0.13756 -0.12885 -0.12725 -0.12670 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05432 -0.11478 -0.00092 -0.08385 2 R2 -0.03793 0.09099 0.00010 0.00156 3 R3 -0.00642 0.00402 0.00047 0.00261 4 R4 0.05023 -0.01771 0.00002 0.00721 5 R5 -0.00311 -0.00436 0.00004 0.00942 6 R6 -0.18019 0.41436 0.00002 0.01134 7 R7 0.17076 0.23400 -0.00015 0.01264 8 R8 0.04591 0.01218 -0.00004 0.01398 9 R9 -0.00807 0.00778 -0.00003 0.01809 10 R10 -0.00671 0.00201 -0.00003 0.01958 11 R11 0.05088 -0.02021 -0.00001 0.02261 12 R12 -0.00805 0.00786 -0.00001 0.02325 13 R13 -0.00669 0.00214 -0.00003 0.02622 14 R14 0.05561 -0.12725 -0.00002 0.02990 15 R15 -0.00315 0.00017 0.00003 0.03532 16 R16 -0.23677 0.56937 -0.00007 0.03835 17 R17 -0.00640 0.00343 0.00001 0.03993 18 R18 0.03716 0.02657 0.00002 0.04044 19 R19 -0.00827 -0.00475 -0.00003 0.04205 20 R20 -0.06613 -0.05813 0.00006 0.04433 21 R21 0.05016 -0.12885 -0.00003 0.04629 22 R22 0.00106 -0.02541 -0.00010 0.04760 23 R23 0.03741 0.01516 0.00024 0.05249 24 R24 -0.00046 -0.01853 0.00001 0.06639 25 R25 -0.00788 0.01060 -0.00009 0.07654 26 R26 -0.07305 0.05383 -0.00002 0.08731 27 A1 -0.01714 0.02058 -0.00003 0.08826 28 A2 0.00305 0.01558 0.00000 0.09269 29 A3 0.01769 -0.03927 0.00002 0.10492 30 A4 -0.04799 0.02473 -0.00019 0.11079 31 A5 -0.01206 0.01123 -0.00002 0.11210 32 A6 0.07678 -0.00795 0.00004 0.11255 33 A7 0.08855 0.01124 -0.00006 0.12312 34 A8 -0.01101 0.00547 -0.00023 0.12565 35 A9 0.07539 -0.05857 -0.00010 0.15161 36 A10 0.05621 -0.09198 -0.00016 0.15394 37 A11 0.02859 -0.03978 0.00018 0.16083 38 A12 0.02876 -0.02260 0.00010 0.18771 39 A13 -0.02931 0.01960 -0.00030 0.20653 40 A14 0.00496 -0.01737 0.00075 0.28014 41 A15 0.00552 0.00682 0.00082 0.31932 42 A16 0.00775 -0.02214 -0.00019 0.32744 43 A17 0.01106 0.01402 0.00103 0.36778 44 A18 0.00185 -0.00379 0.00045 0.38156 45 A19 -0.02826 0.00562 -0.00115 0.38922 46 A20 0.00750 -0.01656 0.00006 0.39047 47 A21 0.01081 0.02123 0.00000 0.39205 48 A22 0.00445 -0.02027 0.00025 0.40014 49 A23 0.00515 0.01296 -0.00003 0.40467 50 A24 0.00216 -0.00528 0.00003 0.40831 51 A25 -0.04951 0.04730 -0.00015 0.41538 52 A26 -0.00991 0.00527 0.00048 0.41654 53 A27 0.08680 -0.09251 0.00120 0.42959 54 A28 -0.01254 0.00873 -0.00050 0.45120 55 A29 0.07996 -0.04423 0.00019 0.46685 56 A30 0.01205 -0.01624 0.00001 0.49417 57 A31 -0.01560 0.01603 0.00035 0.51428 58 A32 0.01678 -0.03618 0.00120 0.54664 59 A33 0.00249 0.02151 0.00048 0.62144 60 A34 -0.00442 -0.00689 -0.00032 0.64253 61 A35 -0.00636 -0.00529 -0.00165 0.69937 62 A36 0.01077 0.01218 -0.00142 0.92482 63 A37 0.00066 -0.04110 -0.00035 1.06092 64 A38 -0.00376 -0.01554 0.000001000.00000 65 A39 0.17980 -0.06772 0.000001000.00000 66 A40 -0.00746 0.01435 0.000001000.00000 67 A41 -0.02906 0.00143 0.000001000.00000 68 A42 -0.06083 0.04737 0.000001000.00000 69 A43 0.00709 -0.01114 0.000001000.00000 70 A44 -0.01015 -0.02799 0.000001000.00000 71 A45 0.18061 -0.09206 0.000001000.00000 72 A46 -0.00969 0.02074 0.000001000.00000 73 A47 -0.06168 0.05377 0.000001000.00000 74 A48 -0.02929 -0.00496 0.000001000.00000 75 A49 -0.00323 -0.01009 0.000001000.00000 76 A50 0.00258 0.02085 0.000001000.00000 77 A51 0.00061 -0.01077 0.000001000.00000 78 A52 0.02478 -0.01726 0.000001000.00000 79 A53 -0.16123 0.09946 0.000001000.00000 80 D1 0.17670 -0.10133 0.000001000.00000 81 D2 -0.02670 0.01703 0.000001000.00000 82 D3 0.05184 -0.03279 0.000001000.00000 83 D4 0.06899 -0.00618 0.000001000.00000 84 D5 0.20258 -0.12603 0.000001000.00000 85 D6 -0.00082 -0.00767 0.000001000.00000 86 D7 0.07772 -0.05749 0.000001000.00000 87 D8 0.09487 -0.03088 0.000001000.00000 88 D9 -0.00051 -0.03214 0.000001000.00000 89 D10 0.02417 -0.02086 0.000001000.00000 90 D11 -0.02484 -0.01300 0.000001000.00000 91 D12 -0.00016 -0.00171 0.000001000.00000 92 D13 -0.16457 0.11125 0.000001000.00000 93 D14 -0.16957 0.08359 0.000001000.00000 94 D15 -0.16177 0.07300 0.000001000.00000 95 D16 0.02894 -0.00255 0.000001000.00000 96 D17 0.02393 -0.03021 0.000001000.00000 97 D18 0.03173 -0.04080 0.000001000.00000 98 D19 -0.04140 0.07326 0.000001000.00000 99 D20 -0.04641 0.04559 0.000001000.00000 100 D21 -0.03861 0.03501 0.000001000.00000 101 D22 -0.03614 0.08044 0.000001000.00000 102 D23 -0.04115 0.05278 0.000001000.00000 103 D24 -0.03335 0.04219 0.000001000.00000 104 D25 -0.03187 -0.00131 0.000001000.00000 105 D26 -0.02294 0.00392 0.000001000.00000 106 D27 -0.02856 -0.01612 0.000001000.00000 107 D28 -0.01210 -0.01586 0.000001000.00000 108 D29 -0.00317 -0.01064 0.000001000.00000 109 D30 -0.00879 -0.03068 0.000001000.00000 110 D31 -0.02688 0.00367 0.000001000.00000 111 D32 -0.01795 0.00890 0.000001000.00000 112 D33 -0.02357 -0.01114 0.000001000.00000 113 D34 0.00863 -0.01398 0.000001000.00000 114 D35 -0.01553 -0.02818 0.000001000.00000 115 D36 -0.03480 0.00068 0.000001000.00000 116 D37 -0.00029 0.00559 0.000001000.00000 117 D38 -0.00771 -0.02801 0.000001000.00000 118 D39 0.00535 -0.03192 0.000001000.00000 119 D40 0.00695 0.03044 0.000001000.00000 120 D41 -0.00048 -0.00316 0.000001000.00000 121 D42 0.01259 -0.00707 0.000001000.00000 122 D43 -0.00603 0.03986 0.000001000.00000 123 D44 -0.01345 0.00625 0.000001000.00000 124 D45 -0.00038 0.00235 0.000001000.00000 125 D46 0.16355 -0.12670 0.000001000.00000 126 D47 -0.02785 0.03581 0.000001000.00000 127 D48 0.02988 -0.03118 0.000001000.00000 128 D49 0.16864 -0.09543 0.000001000.00000 129 D50 -0.02276 0.06708 0.000001000.00000 130 D51 0.03497 0.00009 0.000001000.00000 131 D52 0.16091 -0.08463 0.000001000.00000 132 D53 -0.03049 0.07788 0.000001000.00000 133 D54 0.02725 0.01089 0.000001000.00000 134 D55 -0.17545 0.14444 0.000001000.00000 135 D56 -0.20163 0.13890 0.000001000.00000 136 D57 0.02472 -0.02535 0.000001000.00000 137 D58 -0.00145 -0.03089 0.000001000.00000 138 D59 -0.03589 0.01910 0.000001000.00000 139 D60 -0.06207 0.01356 0.000001000.00000 140 D61 -0.01370 0.03955 0.000001000.00000 141 D62 -0.00122 0.03177 0.000001000.00000 142 D63 -0.00788 0.05880 0.000001000.00000 143 D64 0.00424 0.01653 0.000001000.00000 144 D65 0.01672 0.00875 0.000001000.00000 145 D66 0.01006 0.03578 0.000001000.00000 146 D67 0.00018 0.01834 0.000001000.00000 147 D68 0.01266 0.01056 0.000001000.00000 148 D69 0.00600 0.03759 0.000001000.00000 149 D70 0.00531 -0.00143 0.000001000.00000 150 D71 -0.00065 -0.03019 0.000001000.00000 151 D72 -0.20128 0.10327 0.000001000.00000 152 D73 0.03588 0.03286 0.000001000.00000 153 D74 0.02993 0.00410 0.000001000.00000 154 D75 -0.17070 0.13756 0.000001000.00000 155 D76 -0.00070 0.04433 0.000001000.00000 156 D77 -0.02486 0.01723 0.000001000.00000 157 D78 0.01004 -0.01432 0.000001000.00000 158 D79 -0.00251 -0.04173 0.000001000.00000 159 D80 -0.20576 0.09105 0.000001000.00000 160 D81 0.01389 0.03225 0.000001000.00000 161 D82 0.00133 0.00484 0.000001000.00000 162 D83 -0.20192 0.13761 0.000001000.00000 163 D84 0.21580 -0.09355 0.000001000.00000 164 D85 0.20325 -0.12096 0.000001000.00000 165 D86 -0.00001 0.01181 0.000001000.00000 166 D87 0.10574 -0.08854 0.000001000.00000 167 D88 -0.11746 0.05860 0.000001000.00000 168 D89 -0.00099 0.00536 0.000001000.00000 169 D90 -0.01637 0.00400 0.000001000.00000 170 D91 -0.00161 0.02210 0.000001000.00000 171 D92 -0.01698 0.02074 0.000001000.00000 172 D93 0.19930 -0.12150 0.000001000.00000 173 D94 0.18392 -0.12287 0.000001000.00000 174 D95 0.00154 -0.04134 0.000001000.00000 175 D96 0.01368 -0.04034 0.000001000.00000 RFO step: Lambda0=1.013504521D-05 Lambda=-1.17999498D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01683803 RMS(Int)= 0.00015346 Iteration 2 RMS(Cart)= 0.00018184 RMS(Int)= 0.00006604 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63518 0.00081 0.00000 0.00194 0.00191 2.63709 R2 2.63986 -0.00141 0.00000 -0.00201 -0.00208 2.63778 R3 2.07753 0.00004 0.00000 0.00020 0.00020 2.07774 R4 2.81569 -0.00021 0.00000 0.00027 0.00027 2.81596 R5 2.08269 0.00008 0.00000 0.00043 0.00043 2.08312 R6 4.10190 -0.00075 0.00000 -0.00598 -0.00615 4.09575 R7 4.59477 -0.00032 0.00000 -0.00692 -0.00688 4.58789 R8 2.87520 0.00010 0.00000 0.00124 0.00130 2.87650 R9 2.12804 0.00009 0.00000 -0.00001 -0.00001 2.12802 R10 2.12397 0.00008 0.00000 0.00013 0.00013 2.12410 R11 2.81499 0.00003 0.00000 0.00062 0.00068 2.81567 R12 2.12787 0.00010 0.00000 0.00034 0.00034 2.12821 R13 2.12388 0.00008 0.00000 0.00027 0.00027 2.12415 R14 2.63846 -0.00062 0.00000 -0.00462 -0.00465 2.63381 R15 2.08292 0.00000 0.00000 0.00004 0.00004 2.08296 R16 4.09020 -0.00077 0.00000 0.01042 0.01050 4.10070 R17 2.07750 -0.00001 0.00000 0.00029 0.00029 2.07780 R18 2.81135 -0.00020 0.00000 0.00193 0.00194 2.81329 R19 2.66405 -0.00030 0.00000 -0.00087 -0.00088 2.66317 R20 2.30594 0.00064 0.00000 -0.00074 -0.00074 2.30520 R21 2.67154 -0.00224 0.00000 -0.00785 -0.00784 2.66370 R22 2.06380 0.00027 0.00000 0.00124 0.00134 2.06514 R23 2.81240 -0.00001 0.00000 -0.00021 -0.00021 2.81219 R24 2.06580 -0.00042 0.00000 -0.00175 -0.00175 2.06405 R25 2.66331 -0.00021 0.00000 0.00081 0.00080 2.66411 R26 2.30766 -0.00118 0.00000 -0.00031 -0.00031 2.30735 A1 2.06039 -0.00006 0.00000 0.00143 0.00141 2.06180 A2 2.10831 0.00006 0.00000 -0.00121 -0.00119 2.10711 A3 2.10207 -0.00002 0.00000 -0.00069 -0.00069 2.10138 A4 2.08745 0.00008 0.00000 0.00167 0.00175 2.08921 A5 2.10618 -0.00002 0.00000 -0.00572 -0.00578 2.10041 A6 1.61077 0.00001 0.00000 0.00851 0.00846 1.61923 A7 1.43105 -0.00001 0.00000 0.02031 0.02036 1.45141 A8 2.02106 -0.00006 0.00000 0.00123 0.00120 2.02226 A9 1.74985 -0.00010 0.00000 -0.00746 -0.00746 1.74239 A10 2.21071 -0.00001 0.00000 -0.00887 -0.00916 2.20155 A11 1.70091 0.00011 0.00000 0.00567 0.00570 1.70661 A12 1.42629 0.00003 0.00000 -0.00801 -0.00787 1.41842 A13 1.98300 -0.00033 0.00000 -0.00258 -0.00267 1.98034 A14 1.87177 0.00012 0.00000 0.00194 0.00196 1.87373 A15 1.92335 0.00003 0.00000 0.00150 0.00153 1.92488 A16 1.90412 0.00010 0.00000 0.00222 0.00230 1.90642 A17 1.92029 0.00015 0.00000 -0.00067 -0.00069 1.91959 A18 1.85630 -0.00006 0.00000 -0.00232 -0.00234 1.85396 A19 1.97998 -0.00013 0.00000 0.00137 0.00134 1.98132 A20 1.90504 0.00012 0.00000 0.00074 0.00079 1.90583 A21 1.92078 -0.00001 0.00000 -0.00066 -0.00069 1.92010 A22 1.87431 -0.00002 0.00000 -0.00174 -0.00172 1.87259 A23 1.92445 0.00005 0.00000 -0.00035 -0.00035 1.92410 A24 1.85436 -0.00002 0.00000 0.00059 0.00058 1.85494 A25 2.08787 0.00024 0.00000 0.00128 0.00130 2.08918 A26 2.02192 -0.00004 0.00000 0.00058 0.00059 2.02252 A27 1.74086 -0.00026 0.00000 0.00421 0.00414 1.74500 A28 2.10157 -0.00020 0.00000 0.00057 0.00052 2.10210 A29 1.62522 0.00010 0.00000 -0.01011 -0.01015 1.61507 A30 1.70328 0.00015 0.00000 0.00009 0.00018 1.70346 A31 2.06183 0.00014 0.00000 -0.00068 -0.00070 2.06113 A32 2.10217 -0.00014 0.00000 -0.00076 -0.00076 2.10141 A33 2.10675 -0.00002 0.00000 0.00142 0.00143 2.10818 A34 1.90286 0.00014 0.00000 0.00124 0.00125 1.90411 A35 2.35293 0.00012 0.00000 0.00085 0.00084 2.35377 A36 2.02739 -0.00027 0.00000 -0.00209 -0.00209 2.02530 A37 1.72501 -0.00014 0.00000 0.01601 0.01610 1.74111 A38 1.87635 0.00008 0.00000 -0.00236 -0.00256 1.87379 A39 1.57240 0.00012 0.00000 -0.00116 -0.00108 1.57131 A40 1.86792 0.00019 0.00000 -0.00163 -0.00165 1.86627 A41 2.10492 0.00004 0.00000 -0.00688 -0.00699 2.09792 A42 2.19595 -0.00027 0.00000 0.00260 0.00270 2.19865 A43 1.87282 0.00032 0.00000 0.00430 0.00407 1.87690 A44 1.75128 -0.00020 0.00000 -0.01488 -0.01477 1.73651 A45 1.56399 -0.00006 0.00000 -0.00095 -0.00084 1.56314 A46 1.86467 0.00019 0.00000 0.00340 0.00341 1.86809 A47 2.20002 -0.00027 0.00000 -0.00126 -0.00124 2.19878 A48 2.09796 0.00005 0.00000 0.00329 0.00321 2.10117 A49 1.90461 0.00003 0.00000 -0.00140 -0.00140 1.90321 A50 2.35284 0.00001 0.00000 0.00086 0.00086 2.35370 A51 2.02573 -0.00004 0.00000 0.00054 0.00054 2.02627 A52 1.88454 -0.00056 0.00000 -0.00161 -0.00161 1.88293 A53 1.10337 -0.00022 0.00000 0.00010 0.00000 1.10337 D1 0.60206 0.00013 0.00000 -0.00085 -0.00082 0.60124 D2 -2.94487 0.00010 0.00000 -0.00851 -0.00841 -2.95328 D3 -1.19847 0.00023 0.00000 0.00249 0.00252 -1.19595 D4 -1.62936 0.00013 0.00000 -0.00322 -0.00309 -1.63245 D5 -2.70747 0.00000 0.00000 -0.00405 -0.00408 -2.71155 D6 0.02878 -0.00002 0.00000 -0.01171 -0.01166 0.01711 D7 1.77517 0.00010 0.00000 -0.00071 -0.00073 1.77444 D8 1.34428 0.00000 0.00000 -0.00642 -0.00634 1.33794 D9 0.00061 0.00000 0.00000 -0.00387 -0.00385 -0.00324 D10 2.97464 -0.00012 0.00000 -0.00386 -0.00390 2.97074 D11 -2.97366 0.00012 0.00000 -0.00063 -0.00056 -2.97422 D12 0.00036 0.00000 0.00000 -0.00061 -0.00061 -0.00024 D13 -0.57817 0.00004 0.00000 0.00820 0.00818 -0.57000 D14 1.52737 0.00005 0.00000 0.01073 0.01076 1.53813 D15 -2.74226 0.00006 0.00000 0.00983 0.00987 -2.73239 D16 2.94965 0.00006 0.00000 0.01708 0.01702 2.96667 D17 -1.22799 0.00007 0.00000 0.01961 0.01961 -1.20838 D18 0.78556 0.00008 0.00000 0.01870 0.01872 0.80428 D19 1.14273 0.00001 0.00000 0.01421 0.01413 1.15686 D20 -3.03491 0.00002 0.00000 0.01674 0.01672 -3.01819 D21 -1.02136 0.00003 0.00000 0.01584 0.01583 -1.00553 D22 1.21773 0.00008 0.00000 0.03259 0.03244 1.25017 D23 -2.95991 0.00009 0.00000 0.03513 0.03503 -2.92489 D24 -0.94636 0.00010 0.00000 0.03422 0.03413 -0.91222 D25 3.00061 -0.00009 0.00000 -0.02541 -0.02540 2.97521 D26 1.06186 -0.00026 0.00000 -0.02933 -0.02928 1.03258 D27 -1.17025 -0.00004 0.00000 -0.03109 -0.03113 -1.20138 D28 0.89505 -0.00015 0.00000 -0.02798 -0.02800 0.86705 D29 -1.04371 -0.00033 0.00000 -0.03190 -0.03188 -1.07559 D30 3.00737 -0.00010 0.00000 -0.03365 -0.03373 2.97365 D31 -1.16473 -0.00009 0.00000 -0.02900 -0.02897 -1.19370 D32 -3.10348 -0.00026 0.00000 -0.03292 -0.03285 -3.13633 D33 0.94760 -0.00004 0.00000 -0.03467 -0.03470 0.91290 D34 1.94943 -0.00004 0.00000 -0.02505 -0.02501 1.92443 D35 -0.16490 -0.00013 0.00000 -0.04060 -0.04049 -0.20539 D36 -2.19122 -0.00007 0.00000 -0.03428 -0.03436 -2.22557 D37 0.00175 0.00003 0.00000 -0.00780 -0.00781 -0.00607 D38 2.09090 0.00001 0.00000 -0.00860 -0.00858 2.08232 D39 -2.16361 0.00005 0.00000 -0.00784 -0.00781 -2.17142 D40 -2.08549 0.00001 0.00000 -0.01015 -0.01018 -2.09567 D41 0.00366 0.00000 0.00000 -0.01095 -0.01094 -0.00728 D42 2.03233 0.00004 0.00000 -0.01018 -0.01017 2.02216 D43 2.16750 -0.00006 0.00000 -0.00825 -0.00829 2.15920 D44 -2.02654 -0.00008 0.00000 -0.00905 -0.00906 -2.03559 D45 0.00213 -0.00003 0.00000 -0.00828 -0.00829 -0.00616 D46 0.57508 0.00012 0.00000 0.00383 0.00386 0.57894 D47 -2.96263 0.00007 0.00000 0.01034 0.01039 -2.95224 D48 -1.15757 0.00009 0.00000 0.01289 0.01300 -1.14457 D49 -1.53151 0.00005 0.00000 0.00324 0.00323 -1.52828 D50 1.21397 0.00000 0.00000 0.00976 0.00976 1.22372 D51 3.01903 0.00003 0.00000 0.01231 0.01237 3.03140 D52 2.73844 0.00005 0.00000 0.00370 0.00368 2.74212 D53 -0.79926 0.00000 0.00000 0.01021 0.01020 -0.78906 D54 1.00579 0.00003 0.00000 0.01276 0.01282 1.01861 D55 -0.60273 -0.00012 0.00000 0.00312 0.00309 -0.59964 D56 2.70690 0.00001 0.00000 0.00332 0.00335 2.71025 D57 2.95326 -0.00011 0.00000 -0.00371 -0.00377 2.94949 D58 -0.02030 0.00002 0.00000 -0.00350 -0.00350 -0.02380 D59 1.19601 -0.00032 0.00000 0.00223 0.00210 1.19811 D60 -1.77755 -0.00019 0.00000 0.00244 0.00237 -1.77519 D61 1.09600 0.00019 0.00000 -0.02920 -0.02926 1.06674 D62 -0.84871 -0.00003 0.00000 -0.02824 -0.02826 -0.87697 D63 -2.95488 -0.00005 0.00000 -0.02992 -0.02996 -2.98484 D64 -1.01193 -0.00004 0.00000 -0.02885 -0.02891 -1.04084 D65 -2.95664 -0.00026 0.00000 -0.02790 -0.02792 -2.98456 D66 1.22038 -0.00028 0.00000 -0.02957 -0.02961 1.19076 D67 -3.12805 0.00013 0.00000 -0.02754 -0.02758 3.12755 D68 1.21043 -0.00009 0.00000 -0.02659 -0.02659 1.18384 D69 -0.89575 -0.00011 0.00000 -0.02826 -0.02828 -0.92403 D70 -1.93448 -0.00003 0.00000 -0.00428 -0.00417 -1.93865 D71 0.01100 0.00006 0.00000 -0.00107 -0.00111 0.00989 D72 2.68395 -0.00010 0.00000 -0.01120 -0.01108 2.67286 D73 1.20731 -0.00003 0.00000 -0.00137 -0.00129 1.20602 D74 -3.13040 0.00006 0.00000 0.00185 0.00177 -3.12863 D75 -0.45745 -0.00010 0.00000 -0.00829 -0.00820 -0.46566 D76 -0.01727 -0.00008 0.00000 0.00058 0.00064 -0.01663 D77 3.12417 -0.00008 0.00000 -0.00173 -0.00163 3.12254 D78 -0.02735 -0.00003 0.00000 0.03103 0.03102 0.00367 D79 1.83844 -0.00005 0.00000 0.01748 0.01749 1.85593 D80 -1.81788 -0.00009 0.00000 0.02940 0.02942 -1.78846 D81 -1.86637 0.00001 0.00000 0.01467 0.01465 -1.85173 D82 -0.00059 -0.00001 0.00000 0.00111 0.00112 0.00053 D83 2.62628 -0.00004 0.00000 0.01303 0.01305 2.63933 D84 1.77524 0.00006 0.00000 0.02886 0.02882 1.80406 D85 -2.64216 0.00004 0.00000 0.01530 0.01529 -2.62687 D86 -0.01529 0.00001 0.00000 0.02722 0.02722 0.01193 D87 1.75118 -0.00008 0.00000 0.01723 0.01731 1.76849 D88 -1.95211 -0.00012 0.00000 0.00313 0.00331 -1.94880 D89 1.94101 0.00028 0.00000 -0.00096 -0.00114 1.93987 D90 -1.20427 0.00021 0.00000 -0.00062 -0.00076 -1.20503 D91 -0.01001 -0.00004 0.00000 -0.00080 -0.00076 -0.01078 D92 3.12789 -0.00011 0.00000 -0.00046 -0.00038 3.12750 D93 -2.67301 0.00011 0.00000 -0.01026 -0.01031 -2.68332 D94 0.46489 0.00004 0.00000 -0.00992 -0.00993 0.45496 D95 0.01692 0.00007 0.00000 0.00009 0.00003 0.01695 D96 -3.12176 0.00012 0.00000 -0.00017 -0.00027 -3.12203 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.080896 0.001800 NO RMS Displacement 0.016850 0.001200 NO Predicted change in Energy=-5.600825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605793 1.173589 0.410898 2 6 0 -0.263159 1.141148 0.031859 3 6 0 0.602135 2.329331 0.276817 4 6 0 -0.143176 3.652808 0.177092 5 6 0 -1.587757 3.498300 -0.153629 6 6 0 -2.288097 2.387400 0.313249 7 1 0 -0.081578 4.187911 1.166129 8 1 0 0.358575 4.321179 -0.574585 9 1 0 1.033081 2.223430 1.311793 10 1 0 1.476683 2.326795 -0.429290 11 1 0 0.261878 0.177921 -0.076218 12 1 0 -2.152618 0.243361 0.621942 13 1 0 -3.378908 2.424815 0.446219 14 1 0 -2.122668 4.425130 -0.417862 15 6 0 0.631828 1.686278 -2.596717 16 6 0 -0.737073 1.453373 -2.059897 17 6 0 -1.429448 2.677401 -2.156116 18 6 0 -0.488936 3.664531 -2.752438 19 8 0 0.748941 3.033885 -2.992109 20 8 0 1.621441 0.992126 -2.760665 21 8 0 -0.560679 4.842865 -3.064235 22 1 0 -1.184283 0.457397 -2.107826 23 1 0 -2.507959 2.796496 -2.281141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395489 0.000000 3 C 2.495729 1.490140 0.000000 4 C 2.887982 2.518715 1.522178 0.000000 5 C 2.392340 2.710190 2.519404 1.489987 0.000000 6 C 1.395855 2.394306 2.891045 2.494089 1.393754 7 H 3.461177 3.256119 2.170866 1.126199 2.117994 8 H 3.838911 3.296503 2.179832 1.124052 2.154656 9 H 2.979502 2.118916 1.126102 2.171232 3.262138 10 H 3.396684 2.155335 1.124024 2.179439 3.292295 11 H 2.171827 1.102339 2.206575 3.507574 3.801586 12 H 1.099491 2.173539 3.472613 3.982471 3.393405 13 H 2.170426 3.395200 3.985790 3.471362 2.172650 14 H 3.395073 3.800600 3.507066 2.206545 1.102254 15 C 3.783589 2.829767 2.944757 3.487389 3.765456 16 C 2.633967 2.167377 2.832140 3.192859 2.922199 17 C 2.980287 2.916769 3.188675 2.837212 2.169998 18 C 4.178380 3.764406 3.485626 2.949887 2.826456 19 O 4.537172 3.708259 3.347212 3.350041 3.705780 20 O 4.528442 3.372257 3.471801 4.338608 4.834925 21 O 5.160658 4.834979 4.339657 3.478037 3.366656 22 H 2.652277 2.427805 3.518800 4.063915 3.637137 23 H 3.270291 3.623435 4.053897 3.516871 2.421902 6 7 8 9 10 6 C 0.000000 7 H 2.972873 0.000000 8 H 3.395972 1.800439 0.000000 9 H 3.471916 2.263375 2.900678 0.000000 10 H 3.837787 2.904703 2.291036 1.799678 0.000000 11 H 3.396448 4.212055 4.174244 2.589486 2.493606 12 H 2.170380 4.488298 4.936230 3.813823 4.314813 13 H 1.099522 3.807777 4.313585 4.500602 4.934865 14 H 2.171229 2.594485 2.488360 4.218761 4.166350 15 C 4.181559 4.574508 3.332624 3.965600 2.412836 16 C 2.984947 4.279558 3.410412 3.885194 2.884867 17 C 2.630427 3.890464 2.898322 4.277445 3.398595 18 C 3.777100 3.974297 2.427448 4.572886 3.324186 19 O 4.535078 4.394597 2.766575 4.388752 2.756379 20 O 5.165291 5.341632 4.178082 4.295020 2.690280 21 O 4.518924 4.307492 2.704725 5.343326 4.174253 22 H 3.287084 5.084435 4.433966 4.441776 3.659627 23 H 2.635633 4.439261 3.667971 5.077061 4.418976 11 12 13 14 15 11 H 0.000000 12 H 2.514260 0.000000 13 H 4.310081 2.508666 0.000000 14 H 4.882783 4.309209 2.515161 0.000000 15 C 2.960560 4.493875 5.088310 4.453758 0.000000 16 C 2.561184 3.264990 3.768768 3.667082 1.488728 17 C 3.665237 3.763659 3.261341 2.560593 2.329230 18 C 4.458960 5.085143 4.485560 2.949209 2.279001 19 O 4.110496 5.409938 5.406681 4.099811 1.409288 20 O 3.117306 5.123105 6.110663 5.593979 1.219861 21 O 5.600584 6.105538 5.110055 3.101225 3.406565 22 H 2.509367 2.904327 3.900033 4.413553 2.246647 23 H 4.403479 3.882352 2.887074 2.504537 3.345211 16 17 18 19 20 16 C 0.000000 17 C 1.409569 0.000000 18 C 2.330323 1.488149 0.000000 19 O 2.361202 2.360369 1.409786 0.000000 20 O 2.503280 3.537450 3.405218 2.232398 0.000000 21 O 3.539557 2.503731 1.220997 2.234439 4.436439 22 H 1.092823 2.234022 3.344360 3.340299 2.929885 23 H 2.233600 1.092247 2.247679 3.342039 4.531848 21 22 23 21 O 0.000000 22 H 4.531658 0.000000 23 H 2.931341 2.693240 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 -2.305198 -0.697232 -0.667021 2 6 0 -1.368933 -1.357199 0.129997 3 6 0 -0.965190 -0.766897 1.437304 4 6 0 -0.971105 0.755260 1.442695 5 6 0 -1.371329 1.352978 0.137852 6 6 0 -2.304671 0.698620 -0.664169 7 1 0 -1.703458 1.119973 2.216625 8 1 0 0.036699 1.142770 1.755198 9 1 0 -1.688805 -1.143353 2.213685 10 1 0 0.047658 -1.148195 1.740915 11 1 0 -1.215393 -2.443732 0.025002 12 1 0 -2.912155 -1.251894 -1.396976 13 1 0 -2.911034 1.256767 -1.392005 14 1 0 -1.212263 2.439035 0.037140 15 6 0 1.428163 -1.137059 -0.237939 16 6 0 0.293048 -0.705824 -1.099253 17 6 0 0.289646 0.703741 -1.098491 18 6 0 1.422048 1.141934 -0.238118 19 8 0 2.077462 0.003921 0.274575 20 8 0 1.892560 -2.213807 0.098230 21 8 0 1.880817 2.222617 0.097278 22 1 0 -0.055441 -1.348164 -1.911790 23 1 0 -0.071382 1.345022 -1.905597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201209 0.8806947 0.6755703 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 470.5578582999 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005802 -0.000063 -0.000345 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504069508576E-01 A.U. after 14 cycles NFock= 13 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 0.000672691 -0.000586365 -0.000197674 2 6 -0.000476517 0.000036098 -0.000133283 3 6 -0.000270209 -0.000079201 -0.000062359 4 6 -0.000064077 0.000025825 -0.000071406 5 6 0.000605572 0.000827986 -0.000706583 6 6 -0.000649038 -0.000579845 0.000593373 7 1 0.000023665 -0.000054642 -0.000010436 8 1 -0.000077358 -0.000075793 -0.000104440 9 1 -0.000125692 0.000056227 0.000041371 10 1 -0.000014333 -0.000100337 -0.000023365 11 1 0.000041686 0.000115814 -0.000197538 12 1 0.000058853 -0.000023581 0.000085281 13 1 -0.000025171 0.000033475 0.000025547 14 1 0.000073189 0.000085534 -0.000031589 15 6 -0.000891614 0.000437254 0.000233701 16 6 0.000912748 -0.000950855 0.000204473 17 6 -0.000425337 0.001420726 0.000206452 18 6 0.000101740 0.000881708 -0.000200805 19 8 -0.000427722 0.000457805 0.000029485 20 8 0.001199079 -0.001043436 -0.000145630 21 8 0.000066392 -0.000965457 0.000308395 22 1 -0.000040392 0.000090200 0.000372520 23 1 -0.000268155 -0.000009138 -0.000215489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420726 RMS 0.000452123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586085 RMS 0.000221561 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 14 15 16 17 24 25 26 27 28 29 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08539 0.00122 0.00299 0.00822 0.00877 Eigenvalues --- 0.01144 0.01297 0.01419 0.01800 0.01947 Eigenvalues --- 0.02233 0.02335 0.02599 0.02998 0.03531 Eigenvalues --- 0.03834 0.03993 0.04038 0.04199 0.04435 Eigenvalues --- 0.04635 0.04765 0.05250 0.06635 0.07652 Eigenvalues --- 0.08748 0.08850 0.09269 0.10485 0.11077 Eigenvalues --- 0.11204 0.11253 0.12309 0.12557 0.15158 Eigenvalues --- 0.15388 0.16040 0.18784 0.20724 0.27990 Eigenvalues --- 0.31913 0.32739 0.36886 0.38181 0.39028 Eigenvalues --- 0.39048 0.39205 0.40022 0.40471 0.40832 Eigenvalues --- 0.41537 0.41639 0.43048 0.45196 0.46694 Eigenvalues --- 0.49427 0.51426 0.54654 0.62213 0.64286 Eigenvalues --- 0.69970 0.93217 1.063571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D75 D85 1 0.56045 0.43123 0.21064 0.14830 -0.14431 D55 D56 R21 D5 D46 1 0.13707 0.13495 -0.13045 -0.12898 -0.12629 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05424 -0.11892 -0.00069 -0.08539 2 R2 -0.03778 0.09286 0.00001 0.00122 3 R3 -0.00640 0.00405 -0.00013 0.00299 4 R4 0.05038 -0.01795 0.00014 0.00822 5 R5 -0.00312 -0.00438 -0.00014 0.00877 6 R6 -0.17858 0.43123 0.00004 0.01144 7 R7 0.17272 0.21064 -0.00003 0.01297 8 R8 0.04569 0.01215 -0.00015 0.01419 9 R9 -0.00799 0.00759 -0.00005 0.01800 10 R10 -0.00665 0.00192 -0.00004 0.01947 11 R11 0.05051 -0.01965 0.00012 0.02233 12 R12 -0.00802 0.00749 0.00010 0.02335 13 R13 -0.00665 0.00232 0.00003 0.02599 14 R14 0.05559 -0.12545 -0.00004 0.02998 15 R15 -0.00311 0.00038 0.00000 0.03531 16 R16 -0.23723 0.56045 -0.00002 0.03834 17 R17 -0.00639 0.00314 0.00002 0.03993 18 R18 0.03714 0.02416 0.00006 0.04038 19 R19 -0.00805 -0.00458 0.00007 0.04199 20 R20 -0.06612 -0.05612 0.00002 0.04435 21 R21 0.05134 -0.13045 0.00008 0.04635 22 R22 0.00098 -0.02565 -0.00002 0.04765 23 R23 0.03730 0.01699 -0.00005 0.05250 24 R24 -0.00022 -0.01782 -0.00002 0.06635 25 R25 -0.00810 0.01053 0.00006 0.07652 26 R26 -0.07312 0.05268 0.00017 0.08748 27 A1 -0.01681 0.02015 0.00020 0.08850 28 A2 0.00305 0.01632 -0.00003 0.09269 29 A3 0.01744 -0.03916 -0.00004 0.10485 30 A4 -0.04822 0.02751 0.00011 0.11077 31 A5 -0.01244 0.01443 -0.00005 0.11204 32 A6 0.07574 -0.01373 -0.00003 0.11253 33 A7 0.08531 0.00310 0.00001 0.12309 34 A8 -0.01137 0.00391 0.00011 0.12557 35 A9 0.07603 -0.05850 -0.00002 0.15158 36 A10 0.05693 -0.08962 0.00013 0.15388 37 A11 0.02782 -0.04279 -0.00031 0.16040 38 A12 0.03076 -0.02437 -0.00012 0.18784 39 A13 -0.02863 0.01820 0.00035 0.20724 40 A14 0.00497 -0.01694 0.00007 0.27990 41 A15 0.00490 0.00672 -0.00018 0.31913 42 A16 0.00716 -0.02082 0.00023 0.32739 43 A17 0.01129 0.01332 -0.00049 0.36886 44 A18 0.00215 -0.00311 -0.00059 0.38181 45 A19 -0.02859 0.00594 0.00071 0.39028 46 A20 0.00764 -0.01671 0.00022 0.39048 47 A21 0.01073 0.02122 0.00000 0.39205 48 A22 0.00439 -0.01948 -0.00034 0.40022 49 A23 0.00559 0.01083 0.00014 0.40471 50 A24 0.00205 -0.00400 0.00009 0.40832 51 A25 -0.04916 0.04585 -0.00001 0.41537 52 A26 -0.00985 0.00205 0.00002 0.41639 53 A27 0.08628 -0.08907 -0.00074 0.43048 54 A28 -0.01189 0.00976 0.00091 0.45196 55 A29 0.08092 -0.03907 -0.00027 0.46694 56 A30 0.01182 -0.01801 -0.00031 0.49427 57 A31 -0.01581 0.01498 -0.00002 0.51426 58 A32 0.01702 -0.03621 0.00002 0.54654 59 A33 0.00242 0.02208 -0.00047 0.62213 60 A34 -0.00426 -0.00805 0.00071 0.64286 61 A35 -0.00655 -0.00576 0.00076 0.69970 62 A36 0.01075 0.01374 -0.00162 0.93217 63 A37 -0.00082 -0.04180 0.00088 1.06357 64 A38 -0.00371 -0.01415 0.000001000.00000 65 A39 0.17994 -0.08834 0.000001000.00000 66 A40 -0.00786 0.01739 0.000001000.00000 67 A41 -0.03011 0.00602 0.000001000.00000 68 A42 -0.06111 0.05259 0.000001000.00000 69 A43 0.00666 -0.01335 0.000001000.00000 70 A44 -0.00885 -0.02441 0.000001000.00000 71 A45 0.18081 -0.07847 0.000001000.00000 72 A46 -0.00962 0.01844 0.000001000.00000 73 A47 -0.06135 0.04950 0.000001000.00000 74 A48 -0.02793 -0.00804 0.000001000.00000 75 A49 -0.00325 -0.00962 0.000001000.00000 76 A50 0.00269 0.02067 0.000001000.00000 77 A51 0.00052 -0.01103 0.000001000.00000 78 A52 0.02496 -0.01713 0.000001000.00000 79 A53 -0.16116 0.11772 0.000001000.00000 80 D1 0.17684 -0.10740 0.000001000.00000 81 D2 -0.02458 0.02004 0.000001000.00000 82 D3 0.05178 -0.03602 0.000001000.00000 83 D4 0.06959 -0.01094 0.000001000.00000 84 D5 0.20277 -0.12898 0.000001000.00000 85 D6 0.00134 -0.00154 0.000001000.00000 86 D7 0.07771 -0.05759 0.000001000.00000 87 D8 0.09552 -0.03252 0.000001000.00000 88 D9 0.00022 -0.02182 0.000001000.00000 89 D10 0.02457 -0.01389 0.000001000.00000 90 D11 -0.02417 -0.00595 0.000001000.00000 91 D12 0.00018 0.00198 0.000001000.00000 92 D13 -0.16548 0.11022 0.000001000.00000 93 D14 -0.17088 0.08371 0.000001000.00000 94 D15 -0.16301 0.07408 0.000001000.00000 95 D16 0.02697 -0.01381 0.000001000.00000 96 D17 0.02157 -0.04032 0.000001000.00000 97 D18 0.02944 -0.04994 0.000001000.00000 98 D19 -0.04281 0.06592 0.000001000.00000 99 D20 -0.04821 0.03940 0.000001000.00000 100 D21 -0.04034 0.02978 0.000001000.00000 101 D22 -0.04012 0.07005 0.000001000.00000 102 D23 -0.04552 0.04353 0.000001000.00000 103 D24 -0.03765 0.03391 0.000001000.00000 104 D25 -0.02932 0.00314 0.000001000.00000 105 D26 -0.01927 0.00533 0.000001000.00000 106 D27 -0.02407 -0.01271 0.000001000.00000 107 D28 -0.00939 -0.01261 0.000001000.00000 108 D29 0.00066 -0.01043 0.000001000.00000 109 D30 -0.00414 -0.02847 0.000001000.00000 110 D31 -0.02381 0.00930 0.000001000.00000 111 D32 -0.01376 0.01148 0.000001000.00000 112 D33 -0.01856 -0.00656 0.000001000.00000 113 D34 0.01242 -0.01413 0.000001000.00000 114 D35 -0.01100 -0.02345 0.000001000.00000 115 D36 -0.02978 0.00589 0.000001000.00000 116 D37 0.00129 0.00764 0.000001000.00000 117 D38 -0.00635 -0.02491 0.000001000.00000 118 D39 0.00664 -0.02734 0.000001000.00000 119 D40 0.00857 0.03186 0.000001000.00000 120 D41 0.00094 -0.00068 0.000001000.00000 121 D42 0.01393 -0.00311 0.000001000.00000 122 D43 -0.00456 0.04006 0.000001000.00000 123 D44 -0.01220 0.00751 0.000001000.00000 124 D45 0.00079 0.00509 0.000001000.00000 125 D46 0.16319 -0.12629 0.000001000.00000 126 D47 -0.02889 0.02986 0.000001000.00000 127 D48 0.02851 -0.03850 0.000001000.00000 128 D49 0.16832 -0.09554 0.000001000.00000 129 D50 -0.02376 0.06060 0.000001000.00000 130 D51 0.03364 -0.00775 0.000001000.00000 131 D52 0.16055 -0.08560 0.000001000.00000 132 D53 -0.03153 0.07054 0.000001000.00000 133 D54 0.02587 0.00219 0.000001000.00000 134 D55 -0.17596 0.13707 0.000001000.00000 135 D56 -0.20186 0.13495 0.000001000.00000 136 D57 0.02505 -0.02506 0.000001000.00000 137 D58 -0.00085 -0.02718 0.000001000.00000 138 D59 -0.03597 0.01817 0.000001000.00000 139 D60 -0.06187 0.01606 0.000001000.00000 140 D61 -0.01044 0.03992 0.000001000.00000 141 D62 0.00162 0.03372 0.000001000.00000 142 D63 -0.00352 0.05903 0.000001000.00000 143 D64 0.00786 0.01576 0.000001000.00000 144 D65 0.01993 0.00956 0.000001000.00000 145 D66 0.01479 0.03488 0.000001000.00000 146 D67 0.00361 0.01535 0.000001000.00000 147 D68 0.01567 0.00915 0.000001000.00000 148 D69 0.01054 0.03447 0.000001000.00000 149 D70 0.00623 -0.00969 0.000001000.00000 150 D71 -0.00054 -0.03633 0.000001000.00000 151 D72 -0.19864 0.11834 0.000001000.00000 152 D73 0.03621 0.02026 0.000001000.00000 153 D74 0.02944 -0.00637 0.000001000.00000 154 D75 -0.16866 0.14830 0.000001000.00000 155 D76 -0.00076 0.05459 0.000001000.00000 156 D77 -0.02444 0.03092 0.000001000.00000 157 D78 0.00679 -0.01582 0.000001000.00000 158 D79 -0.00447 -0.04108 0.000001000.00000 159 D80 -0.20893 0.07519 0.000001000.00000 160 D81 0.01249 0.02976 0.000001000.00000 161 D82 0.00123 0.00450 0.000001000.00000 162 D83 -0.20323 0.12077 0.000001000.00000 163 D84 0.21300 -0.11904 0.000001000.00000 164 D85 0.20174 -0.14431 0.000001000.00000 165 D86 -0.00272 -0.02804 0.000001000.00000 166 D87 0.10236 -0.10036 0.000001000.00000 167 D88 -0.11821 0.07178 0.000001000.00000 168 D89 -0.00072 0.01012 0.000001000.00000 169 D90 -0.01649 0.01651 0.000001000.00000 170 D91 -0.00155 0.02876 0.000001000.00000 171 D92 -0.01732 0.03515 0.000001000.00000 172 D93 0.20114 -0.09899 0.000001000.00000 173 D94 0.18537 -0.09259 0.000001000.00000 174 D95 0.00155 -0.05176 0.000001000.00000 175 D96 0.01399 -0.05687 0.000001000.00000 RFO step: Lambda0=5.643906180D-06 Lambda=-2.94437279D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00346190 RMS(Int)= 0.00000982 Iteration 2 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63709 -0.00037 0.00000 -0.00206 -0.00206 2.63503 R2 2.63778 0.00052 0.00000 0.00146 0.00145 2.63924 R3 2.07774 0.00001 0.00000 0.00000 0.00000 2.07774 R4 2.81596 -0.00025 0.00000 -0.00066 -0.00066 2.81530 R5 2.08312 -0.00006 0.00000 -0.00013 -0.00013 2.08299 R6 4.09575 -0.00031 0.00000 0.00550 0.00550 4.10125 R7 4.58789 -0.00029 0.00000 -0.00771 -0.00771 4.58018 R8 2.87650 0.00002 0.00000 -0.00021 -0.00021 2.87629 R9 2.12802 -0.00002 0.00000 0.00013 0.00013 2.12815 R10 2.12410 0.00000 0.00000 -0.00006 -0.00006 2.12404 R11 2.81567 -0.00025 0.00000 -0.00038 -0.00037 2.81529 R12 2.12821 -0.00003 0.00000 -0.00010 -0.00010 2.12811 R13 2.12415 -0.00001 0.00000 -0.00008 -0.00008 2.12407 R14 2.63381 0.00110 0.00000 0.00164 0.00163 2.63545 R15 2.08296 0.00004 0.00000 0.00001 0.00001 2.08297 R16 4.10070 -0.00036 0.00000 0.00135 0.00136 4.10206 R17 2.07780 0.00003 0.00000 -0.00009 -0.00009 2.07770 R18 2.81329 -0.00001 0.00000 -0.00079 -0.00079 2.81250 R19 2.66317 0.00050 0.00000 0.00056 0.00055 2.66372 R20 2.30520 0.00159 0.00000 0.00134 0.00134 2.30654 R21 2.66370 0.00116 0.00000 0.00119 0.00120 2.66490 R22 2.06514 0.00009 0.00000 -0.00065 -0.00064 2.06449 R23 2.81219 -0.00016 0.00000 0.00012 0.00012 2.81231 R24 2.06405 0.00029 0.00000 0.00058 0.00058 2.06463 R25 2.66411 -0.00010 0.00000 -0.00027 -0.00027 2.66384 R26 2.30735 -0.00101 0.00000 -0.00068 -0.00068 2.30667 A1 2.06180 0.00008 0.00000 -0.00029 -0.00029 2.06150 A2 2.10711 -0.00008 0.00000 0.00064 0.00064 2.10776 A3 2.10138 0.00001 0.00000 -0.00010 -0.00010 2.10127 A4 2.08921 0.00003 0.00000 -0.00010 -0.00010 2.08911 A5 2.10041 -0.00006 0.00000 0.00217 0.00216 2.10257 A6 1.61923 0.00023 0.00000 -0.00164 -0.00164 1.61759 A7 1.45141 0.00016 0.00000 -0.00423 -0.00423 1.44718 A8 2.02226 0.00004 0.00000 -0.00031 -0.00031 2.02195 A9 1.74239 -0.00022 0.00000 0.00072 0.00072 1.74311 A10 2.20155 -0.00017 0.00000 0.00197 0.00195 2.20350 A11 1.70661 -0.00004 0.00000 -0.00339 -0.00340 1.70322 A12 1.41842 -0.00005 0.00000 -0.00096 -0.00094 1.41747 A13 1.98034 0.00025 0.00000 0.00090 0.00089 1.98123 A14 1.87373 -0.00005 0.00000 -0.00084 -0.00083 1.87289 A15 1.92488 -0.00015 0.00000 -0.00052 -0.00052 1.92436 A16 1.90642 -0.00010 0.00000 -0.00120 -0.00120 1.90522 A17 1.91959 -0.00004 0.00000 0.00067 0.00067 1.92026 A18 1.85396 0.00008 0.00000 0.00095 0.00094 1.85491 A19 1.98132 0.00005 0.00000 -0.00023 -0.00023 1.98109 A20 1.90583 -0.00010 0.00000 -0.00049 -0.00049 1.90534 A21 1.92010 0.00005 0.00000 0.00016 0.00016 1.92026 A22 1.87259 0.00004 0.00000 0.00053 0.00053 1.87312 A23 1.92410 -0.00010 0.00000 -0.00001 0.00000 1.92410 A24 1.85494 0.00005 0.00000 0.00006 0.00005 1.85500 A25 2.08918 -0.00020 0.00000 -0.00016 -0.00016 2.08901 A26 2.02252 0.00004 0.00000 -0.00033 -0.00033 2.02219 A27 1.74500 -0.00011 0.00000 -0.00180 -0.00180 1.74320 A28 2.10210 0.00017 0.00000 0.00044 0.00044 2.10254 A29 1.61507 0.00014 0.00000 0.00266 0.00266 1.61773 A30 1.70346 -0.00003 0.00000 -0.00080 -0.00080 1.70266 A31 2.06113 -0.00019 0.00000 0.00022 0.00022 2.06135 A32 2.10141 0.00013 0.00000 0.00002 0.00002 2.10144 A33 2.10818 0.00006 0.00000 -0.00039 -0.00039 2.10780 A34 1.90411 -0.00025 0.00000 -0.00072 -0.00071 1.90340 A35 2.35377 -0.00008 0.00000 -0.00045 -0.00045 2.35332 A36 2.02530 0.00033 0.00000 0.00117 0.00117 2.02646 A37 1.74111 -0.00001 0.00000 -0.00342 -0.00341 1.73770 A38 1.87379 0.00001 0.00000 0.00161 0.00161 1.87539 A39 1.57131 -0.00003 0.00000 -0.00669 -0.00668 1.56464 A40 1.86627 -0.00005 0.00000 0.00088 0.00087 1.86714 A41 2.09792 0.00003 0.00000 0.00340 0.00336 2.10129 A42 2.19865 0.00004 0.00000 0.00038 0.00037 2.19903 A43 1.87690 -0.00010 0.00000 -0.00215 -0.00216 1.87474 A44 1.73651 -0.00008 0.00000 0.00189 0.00190 1.73841 A45 1.56314 0.00015 0.00000 0.00120 0.00120 1.56435 A46 1.86809 -0.00004 0.00000 -0.00085 -0.00085 1.86724 A47 2.19878 0.00001 0.00000 -0.00012 -0.00012 2.19866 A48 2.10117 0.00004 0.00000 0.00057 0.00057 2.10174 A49 1.90321 -0.00002 0.00000 0.00017 0.00017 1.90339 A50 2.35370 0.00000 0.00000 -0.00016 -0.00016 2.35354 A51 2.02627 0.00002 0.00000 -0.00002 -0.00002 2.02625 A52 1.88293 0.00035 0.00000 0.00053 0.00053 1.88346 A53 1.10337 -0.00003 0.00000 0.00600 0.00600 1.10937 D1 0.60124 -0.00010 0.00000 -0.00148 -0.00148 0.59976 D2 -2.95328 -0.00007 0.00000 0.00330 0.00331 -2.94998 D3 -1.19595 0.00002 0.00000 -0.00132 -0.00132 -1.19727 D4 -1.63245 -0.00001 0.00000 -0.00112 -0.00111 -1.63356 D5 -2.71155 -0.00002 0.00000 0.00014 0.00014 -2.71141 D6 0.01711 0.00001 0.00000 0.00491 0.00492 0.02203 D7 1.77444 0.00010 0.00000 0.00030 0.00029 1.77474 D8 1.33794 0.00007 0.00000 0.00049 0.00050 1.33845 D9 -0.00324 0.00009 0.00000 0.00359 0.00359 0.00035 D10 2.97074 0.00006 0.00000 0.00257 0.00257 2.97331 D11 -2.97422 0.00001 0.00000 0.00191 0.00191 -2.97231 D12 -0.00024 -0.00001 0.00000 0.00089 0.00089 0.00065 D13 -0.57000 -0.00009 0.00000 -0.00409 -0.00409 -0.57409 D14 1.53813 -0.00010 0.00000 -0.00562 -0.00562 1.53252 D15 -2.73239 -0.00011 0.00000 -0.00523 -0.00523 -2.73762 D16 2.96667 -0.00010 0.00000 -0.00923 -0.00923 2.95744 D17 -1.20838 -0.00011 0.00000 -0.01075 -0.01075 -1.21913 D18 0.80428 -0.00012 0.00000 -0.01037 -0.01037 0.79391 D19 1.15686 0.00005 0.00000 -0.00562 -0.00562 1.15124 D20 -3.01819 0.00004 0.00000 -0.00715 -0.00714 -3.02534 D21 -1.00553 0.00003 0.00000 -0.00676 -0.00676 -1.01229 D22 1.25017 0.00003 0.00000 -0.00883 -0.00884 1.24132 D23 -2.92489 0.00002 0.00000 -0.01036 -0.01037 -2.93525 D24 -0.91222 0.00001 0.00000 -0.00997 -0.00998 -0.92221 D25 2.97521 0.00006 0.00000 0.00416 0.00415 2.97936 D26 1.03258 0.00011 0.00000 0.00408 0.00408 1.03666 D27 -1.20138 0.00008 0.00000 0.00593 0.00593 -1.19544 D28 0.86705 0.00001 0.00000 0.00452 0.00451 0.87156 D29 -1.07559 0.00006 0.00000 0.00444 0.00444 -1.07114 D30 2.97365 0.00003 0.00000 0.00630 0.00630 2.97994 D31 -1.19370 0.00004 0.00000 0.00558 0.00558 -1.18812 D32 -3.13633 0.00009 0.00000 0.00550 0.00551 -3.13083 D33 0.91290 0.00006 0.00000 0.00736 0.00736 0.92026 D34 1.92443 0.00016 0.00000 0.00463 0.00463 1.92906 D35 -0.20539 0.00006 0.00000 0.00746 0.00747 -0.19792 D36 -2.22557 0.00007 0.00000 0.00820 0.00821 -2.21737 D37 -0.00607 0.00000 0.00000 0.00599 0.00599 -0.00007 D38 2.08232 0.00002 0.00000 0.00617 0.00617 2.08850 D39 -2.17142 0.00005 0.00000 0.00605 0.00605 -2.16538 D40 -2.09567 -0.00002 0.00000 0.00731 0.00731 -2.08836 D41 -0.00728 -0.00001 0.00000 0.00749 0.00749 0.00021 D42 2.02216 0.00003 0.00000 0.00736 0.00736 2.02952 D43 2.15920 -0.00004 0.00000 0.00648 0.00648 2.16569 D44 -2.03559 -0.00003 0.00000 0.00667 0.00666 -2.02893 D45 -0.00616 0.00001 0.00000 0.00654 0.00654 0.00038 D46 0.57894 -0.00008 0.00000 -0.00461 -0.00461 0.57434 D47 -2.95224 -0.00004 0.00000 -0.00464 -0.00464 -2.95688 D48 -1.14457 -0.00012 0.00000 -0.00663 -0.00662 -1.15119 D49 -1.52828 -0.00002 0.00000 -0.00421 -0.00421 -1.53249 D50 1.22372 0.00003 0.00000 -0.00424 -0.00424 1.21948 D51 3.03140 -0.00006 0.00000 -0.00623 -0.00623 3.02517 D52 2.74212 -0.00005 0.00000 -0.00457 -0.00457 2.73755 D53 -0.78906 0.00000 0.00000 -0.00460 -0.00460 -0.79366 D54 1.01861 -0.00009 0.00000 -0.00659 -0.00659 1.01203 D55 -0.59964 0.00002 0.00000 -0.00071 -0.00071 -0.60035 D56 2.71025 0.00004 0.00000 0.00027 0.00027 2.71052 D57 2.94949 0.00001 0.00000 -0.00050 -0.00050 2.94899 D58 -0.02380 0.00002 0.00000 0.00048 0.00048 -0.02332 D59 1.19811 -0.00006 0.00000 -0.00125 -0.00125 1.19686 D60 -1.77519 -0.00004 0.00000 -0.00027 -0.00027 -1.77546 D61 1.06674 -0.00008 0.00000 0.00444 0.00444 1.07118 D62 -0.87697 0.00002 0.00000 0.00526 0.00525 -0.87172 D63 -2.98484 -0.00004 0.00000 0.00428 0.00427 -2.98057 D64 -1.04084 0.00011 0.00000 0.00427 0.00427 -1.03657 D65 -2.98456 0.00022 0.00000 0.00509 0.00509 -2.97947 D66 1.19076 0.00015 0.00000 0.00411 0.00410 1.19487 D67 3.12755 -0.00008 0.00000 0.00345 0.00344 3.13099 D68 1.18384 0.00003 0.00000 0.00426 0.00426 1.18810 D69 -0.92403 -0.00004 0.00000 0.00328 0.00328 -0.92075 D70 -1.93865 0.00003 0.00000 -0.00118 -0.00117 -1.93982 D71 0.00989 0.00002 0.00000 -0.00051 -0.00051 0.00938 D72 2.67286 0.00006 0.00000 0.00798 0.00800 2.68086 D73 1.20602 0.00000 0.00000 -0.00126 -0.00126 1.20476 D74 -3.12863 -0.00001 0.00000 -0.00059 -0.00059 -3.12922 D75 -0.46566 0.00003 0.00000 0.00790 0.00792 -0.45774 D76 -0.01663 0.00001 0.00000 0.00076 0.00076 -0.01587 D77 3.12254 0.00003 0.00000 0.00082 0.00083 3.12337 D78 0.00367 0.00008 0.00000 -0.00366 -0.00366 0.00002 D79 1.85593 -0.00007 0.00000 -0.00276 -0.00276 1.85317 D80 -1.78846 -0.00004 0.00000 -0.00344 -0.00344 -1.79189 D81 -1.85173 0.00011 0.00000 -0.00084 -0.00084 -1.85257 D82 0.00053 -0.00004 0.00000 0.00005 0.00006 0.00058 D83 2.63933 -0.00002 0.00000 -0.00062 -0.00062 2.63871 D84 1.80406 0.00007 0.00000 -0.01104 -0.01104 1.79302 D85 -2.62687 -0.00008 0.00000 -0.01015 -0.01014 -2.63701 D86 0.01193 -0.00006 0.00000 -0.01082 -0.01082 0.00111 D87 1.76849 -0.00003 0.00000 -0.00755 -0.00756 1.76093 D88 -1.94880 0.00000 0.00000 0.00307 0.00307 -1.94574 D89 1.93987 -0.00011 0.00000 -0.00144 -0.00145 1.93843 D90 -1.20503 -0.00008 0.00000 -0.00135 -0.00136 -1.20639 D91 -0.01078 0.00004 0.00000 0.00041 0.00041 -0.01037 D92 3.12750 0.00007 0.00000 0.00050 0.00050 3.12800 D93 -2.68332 0.00003 0.00000 0.00125 0.00125 -2.68207 D94 0.45496 0.00006 0.00000 0.00134 0.00134 0.45630 D95 0.01695 -0.00003 0.00000 -0.00071 -0.00072 0.01623 D96 -3.12203 -0.00005 0.00000 -0.00079 -0.00079 -3.12282 Item Value Threshold Converged? Maximum Force 0.001586 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.011822 0.001800 NO RMS Displacement 0.003462 0.001200 NO Predicted change in Energy=-1.194220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603322 1.170507 0.410304 2 6 0 -0.261597 1.140819 0.031837 3 6 0 0.601283 2.330006 0.278322 4 6 0 -0.143963 3.653089 0.174627 5 6 0 -1.588902 3.497151 -0.152951 6 6 0 -2.287238 2.384510 0.315361 7 1 0 -0.080132 4.191756 1.161524 8 1 0 0.356409 4.318475 -0.580546 9 1 0 1.026970 2.225858 1.315724 10 1 0 1.478743 2.326467 -0.424111 11 1 0 0.265836 0.179666 -0.082166 12 1 0 -2.149144 0.239485 0.620450 13 1 0 -3.377775 2.420842 0.450447 14 1 0 -2.125122 4.423705 -0.415529 15 6 0 0.630222 1.685009 -2.596268 16 6 0 -0.739643 1.455421 -2.061638 17 6 0 -1.430191 2.681182 -2.158198 18 6 0 -0.486406 3.666161 -2.753062 19 8 0 0.750066 3.032682 -2.991659 20 8 0 1.618836 0.987751 -2.758317 21 8 0 -0.554877 4.844485 -3.064222 22 1 0 -1.189014 0.460438 -2.101570 23 1 0 -2.508605 2.802007 -2.285088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394397 0.000000 3 C 2.494422 1.489793 0.000000 4 C 2.889374 2.519073 1.522069 0.000000 5 C 2.393895 2.710753 2.518955 1.489789 0.000000 6 C 1.396623 2.393820 2.889272 2.494539 1.394618 7 H 3.465889 3.258426 2.170366 1.126145 2.118185 8 H 3.838232 3.294608 2.179823 1.124009 2.154448 9 H 2.975229 2.118038 1.126170 2.170294 3.258217 10 H 3.395823 2.154631 1.123993 2.179815 3.294613 11 H 2.172106 1.102270 2.206000 3.506929 3.801417 12 H 1.099493 2.172947 3.471624 3.983993 3.394761 13 H 2.171090 3.394740 3.983815 3.471606 2.173154 14 H 3.396700 3.801342 3.506892 2.206156 1.102262 15 C 3.780595 2.828147 2.946205 3.485766 3.765390 16 C 2.633935 2.170286 2.835206 3.191467 2.921128 17 C 2.984848 2.921401 3.191683 2.835676 2.170716 18 C 4.181228 3.766106 3.486785 2.947678 2.829247 19 O 4.536462 3.707309 3.347935 3.348069 3.707394 20 O 4.522815 3.368147 3.472497 4.337470 4.834729 21 O 5.164269 4.836190 4.339575 3.475402 3.370462 22 H 2.642983 2.423725 3.516295 4.057859 3.630241 23 H 3.278180 3.629977 4.057741 3.516543 2.423858 6 7 8 9 10 6 C 0.000000 7 H 2.975475 0.000000 8 H 3.395842 1.800398 0.000000 9 H 3.465526 2.261461 2.902505 0.000000 10 H 3.838333 2.902350 2.291768 1.800346 0.000000 11 H 3.396697 4.214656 4.169691 2.592359 2.489342 12 H 2.171009 4.493775 4.935417 3.810090 4.313718 13 H 1.099473 3.810016 4.313710 4.493162 4.935538 14 H 2.172280 2.592853 2.489237 4.214671 4.169692 15 C 4.180724 4.572678 3.327649 3.969081 2.418620 16 C 2.984691 4.279166 3.404708 3.888582 2.891618 17 C 2.634585 3.889094 2.891652 4.279380 3.405111 18 C 3.781646 3.970553 2.419850 4.573817 3.328755 19 O 4.536709 4.391084 2.760742 4.391035 2.760800 20 O 5.162930 5.340158 4.174940 4.298956 2.694495 21 O 4.524835 4.302135 2.697364 5.342599 4.176867 22 H 3.278674 5.079383 4.425640 4.439053 3.662357 23 H 2.643037 4.439372 3.662437 5.079182 4.425870 11 12 13 14 15 11 H 0.000000 12 H 2.515825 0.000000 13 H 4.310737 2.509333 0.000000 14 H 4.882589 4.310629 2.516051 0.000000 15 C 2.952887 4.490176 5.088021 4.455109 0.000000 16 C 2.560635 3.264780 3.768600 3.666051 1.488311 17 C 3.666606 3.768244 3.265867 2.560509 2.330143 18 C 4.455918 5.087965 4.491470 2.953527 2.279563 19 O 4.103576 5.408762 5.409392 4.103425 1.409582 20 O 3.105703 5.116018 6.108686 5.595681 1.220568 21 O 5.597032 6.109379 5.118173 3.107780 3.406719 22 H 2.504678 2.894834 3.891870 4.407552 2.248091 23 H 4.407615 3.890743 2.895496 2.504439 3.346155 16 17 18 19 20 16 C 0.000000 17 C 1.410202 0.000000 18 C 2.330143 1.488212 0.000000 19 O 2.360493 2.360452 1.409641 0.000000 20 O 2.503298 3.538986 3.406751 2.234044 0.000000 21 O 3.539077 2.503384 1.220638 2.234004 4.437680 22 H 1.092483 2.234519 3.345856 3.341964 2.931449 23 H 2.234379 1.092555 2.248344 3.342363 4.533348 21 22 23 21 O 0.000000 22 H 4.533067 0.000000 23 H 2.931863 2.694057 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 -2.305822 -0.696678 -0.665422 2 6 0 -1.371199 -1.354655 0.133259 3 6 0 -0.968122 -0.761281 1.438984 4 6 0 -0.967329 0.760788 1.439980 5 6 0 -1.369720 1.356097 0.134928 6 6 0 -2.305322 0.699945 -0.664492 7 1 0 -1.695163 1.130416 2.215760 8 1 0 0.043233 1.144910 1.747569 9 1 0 -1.696549 -1.131044 2.214179 10 1 0 0.041906 -1.146858 1.746451 11 1 0 -1.213400 -2.440647 0.029727 12 1 0 -2.913056 -1.252259 -1.394450 13 1 0 -2.912560 1.257073 -1.392304 14 1 0 -1.210412 2.441941 0.032230 15 6 0 1.424252 -1.140434 -0.238190 16 6 0 0.291973 -0.704553 -1.100177 17 6 0 0.293081 0.705648 -1.099584 18 6 0 1.426440 1.139128 -0.237974 19 8 0 2.077394 -0.001364 0.274496 20 8 0 1.883698 -2.220008 0.098285 21 8 0 1.888558 2.217669 0.098406 22 1 0 -0.065843 -1.345999 -1.908900 23 1 0 -0.064745 1.348058 -1.907636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197487 0.8806679 0.6754086 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 470.5331443124 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000463 -0.000026 0.001219 Ang= 0.15 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) = -0.504190279087E-01 A.U. after 13 cycles NFock= 12 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 -0.000009422 -0.000062703 0.000032788 2 6 0.000038468 -0.000037719 0.000008490 3 6 -0.000020014 -0.000008052 -0.000015434 4 6 -0.000047576 -0.000032738 -0.000115062 5 6 -0.000150360 -0.000127861 0.000082897 6 6 0.000068211 0.000242137 -0.000068374 7 1 -0.000009045 -0.000010060 0.000008037 8 1 -0.000016305 -0.000009580 -0.000043145 9 1 -0.000005807 0.000004588 0.000004676 10 1 -0.000014999 -0.000024974 -0.000045975 11 1 0.000000355 0.000011385 -0.000046803 12 1 0.000008661 -0.000002768 0.000027190 13 1 -0.000000670 0.000007520 -0.000005122 14 1 0.000019454 -0.000010111 -0.000012606 15 6 -0.000019777 -0.000081804 0.000013396 16 6 0.000175983 0.000146654 -0.000005755 17 6 0.000110431 -0.000006835 0.000065698 18 6 -0.000038387 0.000190494 -0.000004066 19 8 -0.000021723 0.000001073 0.000030631 20 8 -0.000041196 0.000057290 0.000006742 21 8 0.000017360 -0.000217076 0.000080900 22 1 -0.000042625 -0.000045801 0.000013032 23 1 -0.000001017 0.000016941 -0.000012134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242137 RMS 0.000068898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231148 RMS 0.000040318 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 24 25 26 27 28 29 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08443 0.00136 0.00253 0.00765 0.00870 Eigenvalues --- 0.01155 0.01275 0.01361 0.01784 0.01937 Eigenvalues --- 0.02181 0.02333 0.02584 0.03003 0.03530 Eigenvalues --- 0.03834 0.03990 0.04037 0.04197 0.04434 Eigenvalues --- 0.04641 0.04771 0.05241 0.06635 0.07652 Eigenvalues --- 0.08744 0.08853 0.09268 0.10481 0.11078 Eigenvalues --- 0.11202 0.11252 0.12310 0.12555 0.15159 Eigenvalues --- 0.15375 0.15997 0.18790 0.20749 0.27965 Eigenvalues --- 0.31951 0.32758 0.36964 0.38200 0.39047 Eigenvalues --- 0.39103 0.39204 0.40026 0.40478 0.40832 Eigenvalues --- 0.41537 0.41624 0.43124 0.45272 0.46707 Eigenvalues --- 0.49433 0.51427 0.54621 0.62256 0.64302 Eigenvalues --- 0.70007 0.93964 1.065581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D75 D85 1 0.55627 0.44126 0.23062 0.13911 -0.13720 D55 D56 R21 D5 D46 1 0.13620 0.13547 -0.13123 -0.13008 -0.12695 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05417 -0.12104 -0.00002 -0.08443 2 R2 -0.03771 0.09520 0.00000 0.00136 3 R3 -0.00630 0.00402 -0.00002 0.00253 4 R4 0.05031 -0.01791 0.00001 0.00765 5 R5 -0.00302 -0.00473 0.00000 0.00870 6 R6 -0.17737 0.44126 -0.00001 0.01155 7 R7 0.17586 0.23062 -0.00001 0.01275 8 R8 0.04582 0.01226 -0.00002 0.01361 9 R9 -0.00784 0.00745 0.00000 0.01784 10 R10 -0.00649 0.00195 0.00000 0.01937 11 R11 0.05067 -0.01975 0.00001 0.02181 12 R12 -0.00784 0.00739 0.00000 0.02333 13 R13 -0.00649 0.00253 0.00001 0.02584 14 R14 0.05523 -0.12543 -0.00001 0.03003 15 R15 -0.00303 0.00036 0.00000 0.03530 16 R16 -0.23588 0.55627 -0.00001 0.03834 17 R17 -0.00629 0.00297 0.00000 0.03990 18 R18 0.03723 0.02410 -0.00001 0.04037 19 R19 -0.00805 -0.00428 0.00000 0.04197 20 R20 -0.06647 -0.05375 0.00000 0.04434 21 R21 0.05070 -0.13123 -0.00001 0.04641 22 R22 0.00082 -0.02418 0.00000 0.04771 23 R23 0.03739 0.01746 -0.00002 0.05241 24 R24 -0.00024 -0.01695 0.00002 0.06635 25 R25 -0.00793 0.01036 -0.00002 0.07652 26 R26 -0.07325 0.04974 -0.00001 0.08744 27 A1 -0.01686 0.02114 -0.00001 0.08853 28 A2 0.00298 0.01606 -0.00001 0.09268 29 A3 0.01746 -0.03995 0.00001 0.10481 30 A4 -0.04804 0.02734 -0.00003 0.11078 31 A5 -0.01216 0.01530 -0.00001 0.11202 32 A6 0.07582 -0.01594 0.00000 0.11252 33 A7 0.08583 0.00396 -0.00001 0.12310 34 A8 -0.01098 0.00280 -0.00004 0.12555 35 A9 0.07593 -0.05775 -0.00001 0.15159 36 A10 0.05690 -0.09139 -0.00001 0.15375 37 A11 0.02792 -0.04161 -0.00003 0.15997 38 A12 0.03015 -0.02346 -0.00005 0.18790 39 A13 -0.02888 0.01797 0.00007 0.20749 40 A14 0.00494 -0.01660 0.00016 0.27965 41 A15 0.00519 0.00672 0.00013 0.31951 42 A16 0.00740 -0.01962 -0.00006 0.32758 43 A17 0.01119 0.01235 0.00003 0.36964 44 A18 0.00198 -0.00340 0.00007 0.38200 45 A19 -0.02844 0.00652 0.00000 0.39047 46 A20 0.00758 -0.01637 0.00000 0.39103 47 A21 0.01078 0.02115 0.00001 0.39204 48 A22 0.00439 -0.01878 -0.00003 0.40026 49 A23 0.00546 0.01010 -0.00005 0.40478 50 A24 0.00203 -0.00488 0.00006 0.40832 51 A25 -0.04900 0.04543 -0.00005 0.41537 52 A26 -0.00976 0.00073 0.00012 0.41624 53 A27 0.08656 -0.08797 -0.00001 0.43124 54 A28 -0.01197 0.01091 -0.00013 0.45272 55 A29 0.08050 -0.03845 -0.00003 0.46707 56 A30 0.01150 -0.01814 0.00004 0.49433 57 A31 -0.01572 0.01389 -0.00004 0.51427 58 A32 0.01689 -0.03610 0.00011 0.54621 59 A33 0.00246 0.02286 -0.00016 0.62256 60 A34 -0.00431 -0.00817 0.00026 0.64302 61 A35 -0.00623 -0.00748 -0.00006 0.70007 62 A36 0.01047 0.01558 -0.00017 0.93964 63 A37 -0.00109 -0.04462 -0.00019 1.06558 64 A38 -0.00393 -0.01575 0.000001000.00000 65 A39 0.18059 -0.08250 0.000001000.00000 66 A40 -0.00769 0.01748 0.000001000.00000 67 A41 -0.02934 0.00007 0.000001000.00000 68 A42 -0.06038 0.05571 0.000001000.00000 69 A43 0.00680 -0.01164 0.000001000.00000 70 A44 -0.00962 -0.02548 0.000001000.00000 71 A45 0.18083 -0.07071 0.000001000.00000 72 A46 -0.00960 0.01876 0.000001000.00000 73 A47 -0.06108 0.04746 0.000001000.00000 74 A48 -0.02814 -0.01093 0.000001000.00000 75 A49 -0.00323 -0.01004 0.000001000.00000 76 A50 0.00295 0.02145 0.000001000.00000 77 A51 0.00025 -0.01139 0.000001000.00000 78 A52 0.02482 -0.01694 0.000001000.00000 79 A53 -0.16196 0.11409 0.000001000.00000 80 D1 0.17684 -0.10790 0.000001000.00000 81 D2 -0.02498 0.01998 0.000001000.00000 82 D3 0.05181 -0.03601 0.000001000.00000 83 D4 0.06937 -0.00980 0.000001000.00000 84 D5 0.20233 -0.13008 0.000001000.00000 85 D6 0.00051 -0.00220 0.000001000.00000 86 D7 0.07730 -0.05820 0.000001000.00000 87 D8 0.09486 -0.03199 0.000001000.00000 88 D9 -0.00033 -0.01999 0.000001000.00000 89 D10 0.02390 -0.01333 0.000001000.00000 90 D11 -0.02428 -0.00352 0.000001000.00000 91 D12 -0.00005 0.00314 0.000001000.00000 92 D13 -0.16488 0.10905 0.000001000.00000 93 D14 -0.17011 0.08411 0.000001000.00000 94 D15 -0.16231 0.07433 0.000001000.00000 95 D16 0.02769 -0.01563 0.000001000.00000 96 D17 0.02246 -0.04057 0.000001000.00000 97 D18 0.03026 -0.05035 0.000001000.00000 98 D19 -0.04217 0.06256 0.000001000.00000 99 D20 -0.04739 0.03762 0.000001000.00000 100 D21 -0.03960 0.02784 0.000001000.00000 101 D22 -0.03885 0.06894 0.000001000.00000 102 D23 -0.04408 0.04400 0.000001000.00000 103 D24 -0.03628 0.03422 0.000001000.00000 104 D25 -0.02984 0.00260 0.000001000.00000 105 D26 -0.01981 0.00630 0.000001000.00000 106 D27 -0.02507 -0.01737 0.000001000.00000 107 D28 -0.00997 -0.01268 0.000001000.00000 108 D29 0.00006 -0.00898 0.000001000.00000 109 D30 -0.00519 -0.03265 0.000001000.00000 110 D31 -0.02448 0.00960 0.000001000.00000 111 D32 -0.01445 0.01330 0.000001000.00000 112 D33 -0.01970 -0.01036 0.000001000.00000 113 D34 0.01159 -0.01896 0.000001000.00000 114 D35 -0.01210 -0.02873 0.000001000.00000 115 D36 -0.03096 0.00170 0.000001000.00000 116 D37 0.00029 0.00950 0.000001000.00000 117 D38 -0.00727 -0.02153 0.000001000.00000 118 D39 0.00567 -0.02488 0.000001000.00000 119 D40 0.00755 0.03262 0.000001000.00000 120 D41 -0.00001 0.00159 0.000001000.00000 121 D42 0.01293 -0.00175 0.000001000.00000 122 D43 -0.00547 0.04106 0.000001000.00000 123 D44 -0.01302 0.01003 0.000001000.00000 124 D45 -0.00008 0.00669 0.000001000.00000 125 D46 0.16353 -0.12695 0.000001000.00000 126 D47 -0.02798 0.02773 0.000001000.00000 127 D48 0.02912 -0.04042 0.000001000.00000 128 D49 0.16864 -0.09748 0.000001000.00000 129 D50 -0.02286 0.05720 0.000001000.00000 130 D51 0.03424 -0.01095 0.000001000.00000 131 D52 0.16096 -0.08650 0.000001000.00000 132 D53 -0.03054 0.06818 0.000001000.00000 133 D54 0.02656 0.00003 0.000001000.00000 134 D55 -0.17566 0.13620 0.000001000.00000 135 D56 -0.20143 0.13547 0.000001000.00000 136 D57 0.02480 -0.02391 0.000001000.00000 137 D58 -0.00097 -0.02464 0.000001000.00000 138 D59 -0.03564 0.01895 0.000001000.00000 139 D60 -0.06140 0.01822 0.000001000.00000 140 D61 -0.01085 0.03989 0.000001000.00000 141 D62 0.00143 0.03322 0.000001000.00000 142 D63 -0.00394 0.06039 0.000001000.00000 143 D64 0.00722 0.01602 0.000001000.00000 144 D65 0.01950 0.00935 0.000001000.00000 145 D66 0.01413 0.03652 0.000001000.00000 146 D67 0.00307 0.01442 0.000001000.00000 147 D68 0.01536 0.00776 0.000001000.00000 148 D69 0.00998 0.03493 0.000001000.00000 149 D70 0.00660 -0.01285 0.000001000.00000 150 D71 -0.00044 -0.04235 0.000001000.00000 151 D72 -0.19939 0.11151 0.000001000.00000 152 D73 0.03686 0.01475 0.000001000.00000 153 D74 0.02982 -0.01475 0.000001000.00000 154 D75 -0.16913 0.13911 0.000001000.00000 155 D76 -0.00091 0.06120 0.000001000.00000 156 D77 -0.02483 0.03936 0.000001000.00000 157 D78 0.00722 -0.01623 0.000001000.00000 158 D79 -0.00481 -0.04188 0.000001000.00000 159 D80 -0.20873 0.06410 0.000001000.00000 160 D81 0.01326 0.03315 0.000001000.00000 161 D82 0.00123 0.00751 0.000001000.00000 162 D83 -0.20270 0.11348 0.000001000.00000 163 D84 0.21451 -0.11156 0.000001000.00000 164 D85 0.20248 -0.13720 0.000001000.00000 165 D86 -0.00144 -0.03123 0.000001000.00000 166 D87 0.10325 -0.10112 0.000001000.00000 167 D88 -0.11869 0.06860 0.000001000.00000 168 D89 -0.00097 0.01265 0.000001000.00000 169 D90 -0.01682 0.02214 0.000001000.00000 170 D91 -0.00165 0.02972 0.000001000.00000 171 D92 -0.01750 0.03920 0.000001000.00000 172 D93 0.20049 -0.08874 0.000001000.00000 173 D94 0.18463 -0.07925 0.000001000.00000 174 D95 0.00169 -0.05652 0.000001000.00000 175 D96 0.01420 -0.06407 0.000001000.00000 RFO step: Lambda0=4.387464621D-09 Lambda=-7.94589839D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050993 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63503 0.00006 0.00000 0.00010 0.00010 2.63513 R2 2.63924 0.00012 0.00000 0.00025 0.00025 2.63949 R3 2.07774 0.00000 0.00000 -0.00003 -0.00003 2.07771 R4 2.81530 -0.00008 0.00000 0.00002 0.00002 2.81532 R5 2.08299 0.00000 0.00000 -0.00003 -0.00003 2.08296 R6 4.10125 -0.00009 0.00000 -0.00037 -0.00037 4.10087 R7 4.58018 -0.00001 0.00000 -0.00049 -0.00049 4.57969 R8 2.87629 0.00000 0.00000 0.00002 0.00002 2.87631 R9 2.12815 0.00000 0.00000 -0.00002 -0.00002 2.12814 R10 2.12404 0.00002 0.00000 0.00002 0.00002 2.12406 R11 2.81529 -0.00009 0.00000 0.00000 0.00000 2.81529 R12 2.12811 0.00000 0.00000 0.00001 0.00001 2.12811 R13 2.12407 0.00002 0.00000 0.00001 0.00001 2.12408 R14 2.63545 -0.00018 0.00000 -0.00065 -0.00065 2.63479 R15 2.08297 -0.00001 0.00000 -0.00003 -0.00003 2.08294 R16 4.10206 -0.00011 0.00000 0.00038 0.00038 4.10244 R17 2.07770 0.00000 0.00000 0.00003 0.00003 2.07773 R18 2.81250 -0.00008 0.00000 -0.00017 -0.00017 2.81233 R19 2.66372 -0.00001 0.00000 0.00005 0.00005 2.66377 R20 2.30654 -0.00007 0.00000 -0.00005 -0.00005 2.30649 R21 2.66490 -0.00005 0.00000 -0.00025 -0.00025 2.66465 R22 2.06449 0.00008 0.00000 0.00015 0.00015 2.06465 R23 2.81231 -0.00008 0.00000 -0.00009 -0.00009 2.81222 R24 2.06463 0.00000 0.00000 0.00002 0.00002 2.06465 R25 2.66384 -0.00002 0.00000 0.00004 0.00004 2.66388 R26 2.30667 -0.00023 0.00000 -0.00029 -0.00029 2.30638 A1 2.06150 -0.00003 0.00000 -0.00007 -0.00007 2.06143 A2 2.10776 0.00001 0.00000 0.00006 0.00006 2.10782 A3 2.10127 0.00002 0.00000 0.00006 0.00006 2.10133 A4 2.08911 -0.00002 0.00000 -0.00033 -0.00033 2.08877 A5 2.10257 0.00002 0.00000 0.00028 0.00028 2.10284 A6 1.61759 0.00006 0.00000 0.00017 0.00017 1.61776 A7 1.44718 0.00005 0.00000 -0.00018 -0.00018 1.44700 A8 2.02195 0.00001 0.00000 0.00014 0.00014 2.02208 A9 1.74311 -0.00010 0.00000 0.00006 0.00006 1.74317 A10 2.20350 -0.00008 0.00000 0.00024 0.00024 2.20374 A11 1.70322 0.00001 0.00000 -0.00044 -0.00044 1.70278 A12 1.41747 0.00000 0.00000 -0.00012 -0.00012 1.41735 A13 1.98123 0.00000 0.00000 -0.00001 -0.00001 1.98122 A14 1.87289 0.00002 0.00000 0.00001 0.00001 1.87290 A15 1.92436 -0.00004 0.00000 -0.00018 -0.00018 1.92419 A16 1.90522 -0.00001 0.00000 -0.00002 -0.00002 1.90519 A17 1.92026 0.00003 0.00000 0.00002 0.00002 1.92028 A18 1.85491 0.00001 0.00000 0.00020 0.00020 1.85511 A19 1.98109 0.00004 0.00000 0.00012 0.00012 1.98121 A20 1.90534 -0.00002 0.00000 -0.00009 -0.00009 1.90525 A21 1.92026 0.00000 0.00000 -0.00002 -0.00002 1.92023 A22 1.87312 -0.00002 0.00000 0.00000 0.00000 1.87312 A23 1.92410 -0.00003 0.00000 0.00002 0.00002 1.92412 A24 1.85500 0.00002 0.00000 -0.00004 -0.00004 1.85496 A25 2.08901 0.00002 0.00000 0.00012 0.00012 2.08914 A26 2.02219 0.00000 0.00000 -0.00017 -0.00017 2.02203 A27 1.74320 -0.00013 0.00000 -0.00085 -0.00085 1.74235 A28 2.10254 0.00000 0.00000 0.00022 0.00022 2.10276 A29 1.61773 0.00008 0.00000 0.00038 0.00038 1.61811 A30 1.70266 0.00002 0.00000 0.00002 0.00002 1.70269 A31 2.06135 0.00001 0.00000 0.00021 0.00021 2.06156 A32 2.10144 0.00000 0.00000 -0.00019 -0.00019 2.10125 A33 2.10780 -0.00002 0.00000 -0.00001 -0.00001 2.10778 A34 1.90340 -0.00003 0.00000 -0.00009 -0.00009 1.90331 A35 2.35332 0.00004 0.00000 0.00029 0.00029 2.35361 A36 2.02646 -0.00001 0.00000 -0.00019 -0.00019 2.02627 A37 1.73770 -0.00004 0.00000 -0.00030 -0.00030 1.73740 A38 1.87539 0.00000 0.00000 0.00032 0.00032 1.87571 A39 1.56464 0.00002 0.00000 -0.00012 -0.00012 1.56451 A40 1.86714 0.00002 0.00000 0.00009 0.00009 1.86723 A41 2.10129 0.00002 0.00000 0.00049 0.00049 2.10177 A42 2.19903 -0.00003 0.00000 -0.00051 -0.00051 2.19852 A43 1.87474 0.00004 0.00000 -0.00018 -0.00018 1.87456 A44 1.73841 -0.00005 0.00000 0.00021 0.00021 1.73862 A45 1.56435 -0.00001 0.00000 -0.00035 -0.00035 1.56399 A46 1.86724 0.00001 0.00000 0.00008 0.00008 1.86732 A47 2.19866 0.00000 0.00000 0.00009 0.00009 2.19875 A48 2.10174 0.00000 0.00000 0.00001 0.00001 2.10175 A49 1.90339 -0.00001 0.00000 -0.00012 -0.00012 1.90327 A50 2.35354 0.00000 0.00000 0.00003 0.00003 2.35358 A51 2.02625 0.00001 0.00000 0.00009 0.00009 2.02634 A52 1.88346 0.00001 0.00000 0.00004 0.00004 1.88350 A53 1.10937 -0.00004 0.00000 0.00003 0.00003 1.10940 D1 0.59976 -0.00003 0.00000 0.00037 0.00037 0.60013 D2 -2.94998 0.00001 0.00000 0.00063 0.00063 -2.94935 D3 -1.19727 0.00005 0.00000 0.00026 0.00026 -1.19702 D4 -1.63356 0.00003 0.00000 0.00029 0.00029 -1.63327 D5 -2.71141 -0.00003 0.00000 0.00070 0.00070 -2.71072 D6 0.02203 0.00001 0.00000 0.00095 0.00095 0.02298 D7 1.77474 0.00005 0.00000 0.00058 0.00058 1.77532 D8 1.33845 0.00003 0.00000 0.00062 0.00062 1.33906 D9 0.00035 0.00000 0.00000 -0.00010 -0.00010 0.00025 D10 2.97331 -0.00001 0.00000 -0.00003 -0.00003 2.97328 D11 -2.97231 0.00001 0.00000 -0.00043 -0.00043 -2.97274 D12 0.00065 0.00000 0.00000 -0.00036 -0.00036 0.00029 D13 -0.57409 0.00002 0.00000 -0.00103 -0.00103 -0.57512 D14 1.53252 0.00001 0.00000 -0.00106 -0.00106 1.53145 D15 -2.73762 0.00002 0.00000 -0.00091 -0.00091 -2.73853 D16 2.95744 -0.00002 0.00000 -0.00131 -0.00131 2.95613 D17 -1.21913 -0.00003 0.00000 -0.00134 -0.00134 -1.22048 D18 0.79391 -0.00002 0.00000 -0.00119 -0.00119 0.79272 D19 1.15124 0.00002 0.00000 -0.00088 -0.00088 1.15036 D20 -3.02534 0.00002 0.00000 -0.00091 -0.00091 -3.02625 D21 -1.01229 0.00002 0.00000 -0.00076 -0.00076 -1.01305 D22 1.24132 0.00002 0.00000 -0.00140 -0.00140 1.23992 D23 -2.93525 0.00001 0.00000 -0.00144 -0.00144 -2.93669 D24 -0.92221 0.00002 0.00000 -0.00128 -0.00128 -0.92349 D25 2.97936 -0.00003 0.00000 0.00027 0.00027 2.97963 D26 1.03666 -0.00004 0.00000 0.00020 0.00020 1.03685 D27 -1.19544 -0.00002 0.00000 0.00071 0.00071 -1.19473 D28 0.87156 -0.00001 0.00000 0.00056 0.00056 0.87213 D29 -1.07114 -0.00002 0.00000 0.00049 0.00049 -1.07065 D30 2.97994 0.00000 0.00000 0.00100 0.00100 2.98095 D31 -1.18812 -0.00001 0.00000 0.00052 0.00052 -1.18760 D32 -3.13083 -0.00001 0.00000 0.00045 0.00045 -3.13038 D33 0.92026 0.00001 0.00000 0.00097 0.00097 0.92122 D34 1.92906 0.00001 0.00000 0.00071 0.00071 1.92977 D35 -0.19792 0.00001 0.00000 0.00120 0.00120 -0.19671 D36 -2.21737 0.00001 0.00000 0.00108 0.00108 -2.21629 D37 -0.00007 0.00002 0.00000 0.00139 0.00139 0.00132 D38 2.08850 0.00001 0.00000 0.00141 0.00141 2.08991 D39 -2.16538 0.00003 0.00000 0.00130 0.00130 -2.16408 D40 -2.08836 0.00001 0.00000 0.00141 0.00141 -2.08695 D41 0.00021 0.00000 0.00000 0.00142 0.00142 0.00163 D42 2.02952 0.00001 0.00000 0.00131 0.00131 2.03083 D43 2.16569 -0.00001 0.00000 0.00117 0.00117 2.16686 D44 -2.02893 -0.00002 0.00000 0.00119 0.00119 -2.02774 D45 0.00038 -0.00001 0.00000 0.00107 0.00107 0.00146 D46 0.57434 -0.00002 0.00000 -0.00115 -0.00115 0.57319 D47 -2.95688 0.00001 0.00000 -0.00063 -0.00063 -2.95750 D48 -1.15119 -0.00004 0.00000 -0.00111 -0.00111 -1.15230 D49 -1.53249 -0.00001 0.00000 -0.00111 -0.00111 -1.53360 D50 1.21948 0.00002 0.00000 -0.00059 -0.00059 1.21889 D51 3.02517 -0.00003 0.00000 -0.00107 -0.00107 3.02410 D52 2.73755 -0.00001 0.00000 -0.00107 -0.00107 2.73648 D53 -0.79366 0.00002 0.00000 -0.00055 -0.00055 -0.79422 D54 1.01203 -0.00003 0.00000 -0.00104 -0.00104 1.01099 D55 -0.60035 0.00003 0.00000 0.00048 0.00048 -0.59988 D56 2.71052 0.00004 0.00000 0.00043 0.00043 2.71094 D57 2.94899 0.00000 0.00000 0.00002 0.00002 2.94901 D58 -0.02332 0.00001 0.00000 -0.00003 -0.00003 -0.02335 D59 1.19686 -0.00007 0.00000 -0.00027 -0.00027 1.19658 D60 -1.77546 -0.00006 0.00000 -0.00032 -0.00032 -1.77578 D61 1.07118 0.00002 0.00000 0.00067 0.00067 1.07185 D62 -0.87172 0.00002 0.00000 0.00055 0.00055 -0.87117 D63 -2.98057 0.00002 0.00000 0.00059 0.00059 -2.97998 D64 -1.03657 0.00001 0.00000 0.00059 0.00059 -1.03598 D65 -2.97947 0.00000 0.00000 0.00047 0.00047 -2.97900 D66 1.19487 0.00001 0.00000 0.00051 0.00051 1.19538 D67 3.13099 -0.00001 0.00000 0.00030 0.00030 3.13129 D68 1.18810 -0.00001 0.00000 0.00017 0.00017 1.18827 D69 -0.92075 0.00000 0.00000 0.00021 0.00021 -0.92054 D70 -1.93982 0.00003 0.00000 0.00002 0.00002 -1.93980 D71 0.00938 0.00002 0.00000 0.00027 0.00027 0.00965 D72 2.68086 0.00002 0.00000 0.00023 0.00023 2.68110 D73 1.20476 0.00000 0.00000 -0.00029 -0.00029 1.20447 D74 -3.12922 -0.00001 0.00000 -0.00003 -0.00003 -3.12926 D75 -0.45774 0.00000 0.00000 -0.00007 -0.00007 -0.45782 D76 -0.01587 -0.00001 0.00000 -0.00029 -0.00029 -0.01616 D77 3.12337 0.00001 0.00000 -0.00005 -0.00005 3.12332 D78 0.00002 -0.00001 0.00000 -0.00051 -0.00051 -0.00050 D79 1.85317 -0.00005 0.00000 -0.00031 -0.00031 1.85286 D80 -1.79189 -0.00002 0.00000 0.00006 0.00006 -1.79184 D81 -1.85257 0.00002 0.00000 -0.00035 -0.00035 -1.85291 D82 0.00058 -0.00002 0.00000 -0.00014 -0.00014 0.00044 D83 2.63871 0.00001 0.00000 0.00023 0.00023 2.63893 D84 1.79302 0.00000 0.00000 -0.00066 -0.00066 1.79236 D85 -2.63701 -0.00004 0.00000 -0.00046 -0.00046 -2.63747 D86 0.00111 -0.00002 0.00000 -0.00009 -0.00009 0.00102 D87 1.76093 -0.00003 0.00000 -0.00037 -0.00037 1.76056 D88 -1.94574 -0.00001 0.00000 -0.00017 -0.00017 -1.94591 D89 1.93843 0.00003 0.00000 -0.00011 -0.00011 1.93831 D90 -1.20639 0.00004 0.00000 -0.00007 -0.00007 -1.20646 D91 -0.01037 0.00001 0.00000 -0.00003 -0.00003 -0.01040 D92 3.12800 0.00001 0.00000 0.00001 0.00001 3.12801 D93 -2.68207 -0.00001 0.00000 -0.00040 -0.00040 -2.68247 D94 0.45630 -0.00001 0.00000 -0.00036 -0.00036 0.45594 D95 0.01623 0.00000 0.00000 0.00020 0.00020 0.01643 D96 -3.12282 0.00000 0.00000 0.00017 0.00017 -3.12265 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002748 0.001800 NO RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-3.951114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603134 1.170251 0.410395 2 6 0 -0.261469 1.140652 0.031523 3 6 0 0.601136 2.329979 0.278374 4 6 0 -0.144193 3.652972 0.173952 5 6 0 -1.589327 3.496908 -0.152694 6 6 0 -2.287147 2.384363 0.315587 7 1 0 -0.079756 4.192419 1.160389 8 1 0 0.355832 4.317738 -0.582000 9 1 0 1.026121 2.226080 1.316079 10 1 0 1.478937 2.326304 -0.423649 11 1 0 0.266087 0.179678 -0.083266 12 1 0 -2.148795 0.239259 0.621021 13 1 0 -3.377671 2.420486 0.450974 14 1 0 -2.125582 4.423466 -0.415121 15 6 0 0.630223 1.684922 -2.596002 16 6 0 -0.739709 1.455696 -2.061636 17 6 0 -1.429984 2.681449 -2.158317 18 6 0 -0.486007 3.666377 -2.752841 19 8 0 0.750452 3.032683 -2.991072 20 8 0 1.618861 0.987721 -2.757944 21 8 0 -0.554264 4.844586 -3.063891 22 1 0 -1.189794 0.460941 -2.101407 23 1 0 -2.508384 2.802542 -2.285181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394448 0.000000 3 C 2.494234 1.489805 0.000000 4 C 2.889346 2.519085 1.522080 0.000000 5 C 2.393866 2.710919 2.519061 1.489788 0.000000 6 C 1.396757 2.393926 2.889035 2.494330 1.394273 7 H 3.466507 3.258932 2.170310 1.126149 2.118189 8 H 3.837848 3.294138 2.179817 1.124013 2.154463 9 H 2.974563 2.118048 1.126161 2.170278 3.257739 10 H 3.395769 2.154521 1.124003 2.179845 3.295144 11 H 2.172309 1.102254 2.206090 3.506887 3.801499 12 H 1.099479 2.173020 3.471402 3.983935 3.394690 13 H 2.171109 3.394794 3.983577 3.471476 2.172850 14 H 3.396740 3.801483 3.506938 2.206031 1.102246 15 C 3.780370 2.827584 2.946011 3.485052 3.765561 16 C 2.633994 2.170088 2.835116 3.190692 2.921038 17 C 2.985295 2.921452 3.191620 2.834889 2.170919 18 C 4.181469 3.765951 3.486560 2.946717 2.829630 19 O 4.536299 3.706730 3.347442 3.347018 3.707622 20 O 4.522493 3.367514 3.472268 4.336812 4.834855 21 O 5.164449 4.835953 4.339232 3.474440 3.370855 22 H 2.642560 2.423466 3.516261 4.057044 3.629629 23 H 3.278717 3.630099 4.057615 3.515675 2.423698 6 7 8 9 10 6 C 0.000000 7 H 2.975791 0.000000 8 H 3.395430 1.800378 0.000000 9 H 3.464648 2.261347 2.902934 0.000000 10 H 3.838389 2.901910 2.291779 1.800483 0.000000 11 H 3.396870 4.215255 4.168973 2.592987 2.488949 12 H 2.171152 4.494364 4.935019 3.809285 4.313644 13 H 1.099489 3.810415 4.313427 4.492170 4.935633 14 H 2.172091 2.592493 2.489266 4.214118 4.170218 15 C 4.180624 4.571879 3.326141 3.969126 2.418843 16 C 2.984658 4.278625 3.403060 3.888523 2.891946 17 C 2.634994 3.888439 2.889872 4.279164 3.405440 18 C 3.781920 3.969273 2.417750 4.573521 3.328954 19 O 4.536665 4.389631 2.758753 4.390689 2.760675 20 O 5.162761 5.339356 4.173606 4.299132 2.694497 21 O 4.525092 4.300584 2.695483 5.342127 4.176905 22 H 3.278048 5.078920 4.424075 4.439055 3.662865 23 H 2.643447 4.438687 3.660653 5.078790 4.426153 11 12 13 14 15 11 H 0.000000 12 H 2.516193 0.000000 13 H 4.310871 2.509343 0.000000 14 H 4.882617 4.310652 2.515905 0.000000 15 C 2.951643 4.490225 5.088058 4.455371 0.000000 16 C 2.560038 3.265256 3.768670 3.665968 1.488222 17 C 3.666245 3.769045 3.266494 2.560706 2.330040 18 C 4.455261 5.088512 4.492037 2.954036 2.279634 19 O 4.102388 5.408888 5.409609 4.103825 1.409609 20 O 3.104325 5.115939 6.108625 5.595893 1.220541 21 O 5.596290 6.109840 5.118805 3.108435 3.406671 22 H 2.504315 2.894899 3.891178 4.406911 2.248381 23 H 4.407441 3.891752 2.896234 2.504208 3.346123 16 17 18 19 20 16 C 0.000000 17 C 1.410070 0.000000 18 C 2.330073 1.488165 0.000000 19 O 2.360364 2.360328 1.409664 0.000000 20 O 2.503337 3.538887 3.406713 2.233910 0.000000 21 O 3.538852 2.503220 1.220486 2.233960 4.437508 22 H 1.092564 2.234186 3.345819 3.342143 2.932078 23 H 2.234318 1.092567 2.248316 3.342343 4.533346 21 22 23 21 O 0.000000 22 H 4.532837 0.000000 23 H 2.931708 2.693612 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 -2.306008 -0.696863 -0.664882 2 6 0 -1.370903 -1.354691 0.133446 3 6 0 -0.967915 -0.760994 1.439066 4 6 0 -0.966453 0.761085 1.439471 5 6 0 -1.370024 1.356228 0.134710 6 6 0 -2.305565 0.699894 -0.664031 7 1 0 -1.693267 1.131237 2.215963 8 1 0 0.044604 1.144859 1.745878 9 1 0 -1.696727 -1.130106 2.214198 10 1 0 0.041931 -1.146918 1.746732 11 1 0 -1.212418 -2.440553 0.029763 12 1 0 -2.913776 -1.252556 -1.393357 13 1 0 -2.913227 1.256786 -1.391695 14 1 0 -1.210821 2.442063 0.031931 15 6 0 1.423931 -1.140578 -0.238423 16 6 0 0.291752 -0.704340 -1.100207 17 6 0 0.293173 0.705729 -1.099599 18 6 0 1.426533 1.139054 -0.237996 19 8 0 2.077168 -0.001636 0.274500 20 8 0 1.883315 -2.220120 0.098139 21 8 0 1.888772 2.217385 0.098346 22 1 0 -0.066707 -1.345298 -1.909143 23 1 0 -0.064761 1.348313 -1.907480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198757 0.8807768 0.6754444 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 470.5478702889 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 -0.000069 0.000036 Ang= 0.01 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) = -0.504194249652E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061785 -0.000020243 0.000007762 2 6 -0.000070279 -0.000000379 0.000098152 3 6 -0.000020285 -0.000015971 -0.000058662 4 6 -0.000009667 -0.000015187 -0.000069394 5 6 0.000037914 0.000101561 0.000029426 6 6 -0.000062761 -0.000052072 0.000031906 7 1 -0.000009413 -0.000008638 0.000007771 8 1 -0.000008617 0.000000405 -0.000022870 9 1 0.000002300 -0.000000039 -0.000001113 10 1 -0.000010311 -0.000009709 -0.000029006 11 1 -0.000004561 0.000005609 -0.000015227 12 1 -0.000000315 -0.000001300 0.000003537 13 1 -0.000004623 -0.000002695 -0.000002309 14 1 0.000002733 0.000000594 -0.000017415 15 6 0.000016409 -0.000005680 0.000011607 16 6 0.000076137 0.000009873 -0.000050511 17 6 0.000004882 0.000014973 0.000034246 18 6 0.000000105 -0.000086610 0.000055968 19 8 -0.000014575 0.000009098 0.000002153 20 8 -0.000011633 -0.000005837 0.000001862 21 8 0.000003723 0.000092499 -0.000009667 22 1 0.000016665 -0.000024086 0.000000883 23 1 0.000004389 0.000013835 -0.000009099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101561 RMS 0.000034501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093754 RMS 0.000021165 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 14 15 16 17 24 25 26 27 28 29 31 32 33 34 35 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 --- -0.08450 0.00123 0.00272 0.00791 0.00877 Eigenvalues --- 0.01153 0.01262 0.01378 0.01797 0.01935 Eigenvalues --- 0.02143 0.02332 0.02577 0.03008 0.03530 Eigenvalues --- 0.03834 0.03988 0.04040 0.04194 0.04433 Eigenvalues --- 0.04661 0.04776 0.05229 0.06626 0.07642 Eigenvalues --- 0.08743 0.08861 0.09267 0.10477 0.11073 Eigenvalues --- 0.11197 0.11252 0.12309 0.12562 0.15163 Eigenvalues --- 0.15359 0.15943 0.18773 0.20720 0.27804 Eigenvalues --- 0.31950 0.32766 0.37033 0.38242 0.39047 Eigenvalues --- 0.39171 0.39205 0.40022 0.40492 0.40820 Eigenvalues --- 0.41515 0.41567 0.43200 0.45448 0.46720 Eigenvalues --- 0.49437 0.51425 0.54544 0.62232 0.64164 Eigenvalues --- 0.70050 0.94673 1.067631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D56 D85 1 0.55125 0.44714 0.23600 0.13797 -0.13771 D55 D75 D46 R21 D5 1 0.13731 0.13569 -0.13308 -0.13145 -0.12697 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05413 -0.12331 0.00002 -0.08450 2 R2 -0.03771 0.09712 0.00001 0.00123 3 R3 -0.00629 0.00399 0.00001 0.00272 4 R4 0.05030 -0.01776 0.00000 0.00791 5 R5 -0.00301 -0.00513 -0.00001 0.00877 6 R6 -0.17727 0.44714 0.00000 0.01153 7 R7 0.17604 0.23600 0.00000 0.01262 8 R8 0.04582 0.01217 0.00000 0.01378 9 R9 -0.00783 0.00725 0.00001 0.01797 10 R10 -0.00648 0.00210 0.00001 0.01935 11 R11 0.05068 -0.01998 0.00000 0.02143 12 R12 -0.00783 0.00730 0.00000 0.02332 13 R13 -0.00648 0.00280 0.00000 0.02577 14 R14 0.05533 -0.12272 -0.00001 0.03008 15 R15 -0.00302 0.00034 0.00000 0.03530 16 R16 -0.23583 0.55125 0.00000 0.03834 17 R17 -0.00628 0.00284 0.00000 0.03988 18 R18 0.03725 0.02332 0.00000 0.04040 19 R19 -0.00805 -0.00368 0.00000 0.04194 20 R20 -0.06648 -0.05218 0.00000 0.04433 21 R21 0.05069 -0.13145 0.00001 0.04661 22 R22 0.00080 -0.02352 0.00001 0.04776 23 R23 0.03740 0.01773 0.00000 0.05229 24 R24 -0.00024 -0.01625 0.00002 0.06626 25 R25 -0.00792 0.01030 -0.00001 0.07642 26 R26 -0.07323 0.04907 0.00001 0.08743 27 A1 -0.01688 0.02180 0.00001 0.08861 28 A2 0.00299 0.01617 0.00000 0.09267 29 A3 0.01746 -0.04044 0.00001 0.10477 30 A4 -0.04800 0.02620 -0.00001 0.11073 31 A5 -0.01216 0.01742 -0.00001 0.11197 32 A6 0.07578 -0.01629 -0.00001 0.11252 33 A7 0.08586 0.00347 -0.00003 0.12309 34 A8 -0.01098 0.00201 0.00001 0.12562 35 A9 0.07595 -0.05747 0.00001 0.15163 36 A10 0.05688 -0.09136 -0.00001 0.15359 37 A11 0.02795 -0.04201 -0.00006 0.15943 38 A12 0.03011 -0.02256 -0.00003 0.18773 39 A13 -0.02890 0.01839 0.00008 0.20720 40 A14 0.00494 -0.01672 0.00008 0.27804 41 A15 0.00522 0.00598 0.00001 0.31950 42 A16 0.00742 -0.01889 0.00000 0.32766 43 A17 0.01118 0.01127 -0.00002 0.37033 44 A18 0.00195 -0.00252 -0.00004 0.38242 45 A19 -0.02845 0.00696 0.00000 0.39047 46 A20 0.00759 -0.01628 0.00003 0.39171 47 A21 0.01078 0.02113 0.00001 0.39205 48 A22 0.00439 -0.01758 -0.00005 0.40022 49 A23 0.00545 0.00931 0.00002 0.40492 50 A24 0.00203 -0.00586 0.00003 0.40820 51 A25 -0.04896 0.04538 0.00004 0.41515 52 A26 -0.00969 -0.00074 0.00004 0.41567 53 A27 0.08666 -0.09052 -0.00003 0.43200 54 A28 -0.01200 0.01235 0.00010 0.45448 55 A29 0.08044 -0.03602 0.00000 0.46720 56 A30 0.01148 -0.01799 0.00000 0.49437 57 A31 -0.01573 0.01322 -0.00001 0.51425 58 A32 0.01690 -0.03616 0.00010 0.54544 59 A33 0.00245 0.02337 -0.00007 0.62232 60 A34 -0.00430 -0.00883 0.00012 0.64164 61 A35 -0.00625 -0.00887 0.00000 0.70050 62 A36 0.01049 0.01765 0.00007 0.94673 63 A37 -0.00112 -0.04705 0.00004 1.06763 64 A38 -0.00395 -0.01594 0.000001000.00000 65 A39 0.18062 -0.08257 0.000001000.00000 66 A40 -0.00770 0.01836 0.000001000.00000 67 A41 -0.02937 -0.00063 0.000001000.00000 68 A42 -0.06032 0.05670 0.000001000.00000 69 A43 0.00680 -0.01094 0.000001000.00000 70 A44 -0.00968 -0.02458 0.000001000.00000 71 A45 0.18087 -0.06512 0.000001000.00000 72 A46 -0.00961 0.01841 0.000001000.00000 73 A47 -0.06104 0.04560 0.000001000.00000 74 A48 -0.02811 -0.01266 0.000001000.00000 75 A49 -0.00323 -0.01023 0.000001000.00000 76 A50 0.00296 0.02235 0.000001000.00000 77 A51 0.00023 -0.01209 0.000001000.00000 78 A52 0.02481 -0.01653 0.000001000.00000 79 A53 -0.16198 0.11461 0.000001000.00000 80 D1 0.17677 -0.10656 0.000001000.00000 81 D2 -0.02506 0.02174 0.000001000.00000 82 D3 0.05178 -0.03461 0.000001000.00000 83 D4 0.06934 -0.00788 0.000001000.00000 84 D5 0.20220 -0.12697 0.000001000.00000 85 D6 0.00037 0.00133 0.000001000.00000 86 D7 0.07722 -0.05502 0.000001000.00000 87 D8 0.09477 -0.02829 0.000001000.00000 88 D9 -0.00033 -0.01874 0.000001000.00000 89 D10 0.02388 -0.01342 0.000001000.00000 90 D11 -0.02422 -0.00409 0.000001000.00000 91 D12 -0.00001 0.00123 0.000001000.00000 92 D13 -0.16474 0.10245 0.000001000.00000 93 D14 -0.16995 0.07860 0.000001000.00000 94 D15 -0.16217 0.06943 0.000001000.00000 95 D16 0.02782 -0.02329 0.000001000.00000 96 D17 0.02261 -0.04714 0.000001000.00000 97 D18 0.03038 -0.05631 0.000001000.00000 98 D19 -0.04209 0.05545 0.000001000.00000 99 D20 -0.04731 0.03160 0.000001000.00000 100 D21 -0.03953 0.02243 0.000001000.00000 101 D22 -0.03869 0.06069 0.000001000.00000 102 D23 -0.04390 0.03685 0.000001000.00000 103 D24 -0.03613 0.02767 0.000001000.00000 104 D25 -0.02987 0.00434 0.000001000.00000 105 D26 -0.01983 0.00812 0.000001000.00000 106 D27 -0.02519 -0.01654 0.000001000.00000 107 D28 -0.01005 -0.00973 0.000001000.00000 108 D29 0.00000 -0.00595 0.000001000.00000 109 D30 -0.00536 -0.03060 0.000001000.00000 110 D31 -0.02453 0.01339 0.000001000.00000 111 D32 -0.01449 0.01717 0.000001000.00000 112 D33 -0.01985 -0.00749 0.000001000.00000 113 D34 0.01146 -0.01829 0.000001000.00000 114 D35 -0.01228 -0.02627 0.000001000.00000 115 D36 -0.03113 0.00449 0.000001000.00000 116 D37 0.00011 0.01751 0.000001000.00000 117 D38 -0.00745 -0.01165 0.000001000.00000 118 D39 0.00550 -0.01614 0.000001000.00000 119 D40 0.00737 0.04001 0.000001000.00000 120 D41 -0.00018 0.01085 0.000001000.00000 121 D42 0.01277 0.00635 0.000001000.00000 122 D43 -0.00562 0.04758 0.000001000.00000 123 D44 -0.01317 0.01841 0.000001000.00000 124 D45 -0.00022 0.01392 0.000001000.00000 125 D46 0.16367 -0.13308 0.000001000.00000 126 D47 -0.02787 0.02191 0.000001000.00000 127 D48 0.02923 -0.04783 0.000001000.00000 128 D49 0.16878 -0.10481 0.000001000.00000 129 D50 -0.02276 0.05018 0.000001000.00000 130 D51 0.03435 -0.01957 0.000001000.00000 131 D52 0.16110 -0.09293 0.000001000.00000 132 D53 -0.03044 0.06206 0.000001000.00000 133 D54 0.02666 -0.00769 0.000001000.00000 134 D55 -0.17572 0.13731 0.000001000.00000 135 D56 -0.20147 0.13797 0.000001000.00000 136 D57 0.02480 -0.02249 0.000001000.00000 137 D58 -0.00095 -0.02183 0.000001000.00000 138 D59 -0.03559 0.01852 0.000001000.00000 139 D60 -0.06135 0.01917 0.000001000.00000 140 D61 -0.01092 0.04277 0.000001000.00000 141 D62 0.00139 0.03590 0.000001000.00000 142 D63 -0.00403 0.06367 0.000001000.00000 143 D64 0.00717 0.01876 0.000001000.00000 144 D65 0.01948 0.01189 0.000001000.00000 145 D66 0.01406 0.03966 0.000001000.00000 146 D67 0.00303 0.01526 0.000001000.00000 147 D68 0.01534 0.00839 0.000001000.00000 148 D69 0.00992 0.03616 0.000001000.00000 149 D70 0.00660 -0.01540 0.000001000.00000 150 D71 -0.00047 -0.04581 0.000001000.00000 151 D72 -0.19948 0.11072 0.000001000.00000 152 D73 0.03693 0.00957 0.000001000.00000 153 D74 0.02987 -0.02084 0.000001000.00000 154 D75 -0.16914 0.13569 0.000001000.00000 155 D76 -0.00088 0.06505 0.000001000.00000 156 D77 -0.02485 0.04531 0.000001000.00000 157 D78 0.00727 -0.01818 0.000001000.00000 158 D79 -0.00482 -0.04267 0.000001000.00000 159 D80 -0.20877 0.05508 0.000001000.00000 160 D81 0.01335 0.03365 0.000001000.00000 161 D82 0.00125 0.00916 0.000001000.00000 162 D83 -0.20270 0.10691 0.000001000.00000 163 D84 0.21455 -0.11323 0.000001000.00000 164 D85 0.20246 -0.13771 0.000001000.00000 165 D86 -0.00149 -0.03997 0.000001000.00000 166 D87 0.10336 -0.10413 0.000001000.00000 167 D88 -0.11859 0.06856 0.000001000.00000 168 D89 -0.00099 0.01431 0.000001000.00000 169 D90 -0.01684 0.02650 0.000001000.00000 170 D91 -0.00165 0.03037 0.000001000.00000 171 D92 -0.01750 0.04256 0.000001000.00000 172 D93 0.20048 -0.08031 0.000001000.00000 173 D94 0.18463 -0.06812 0.000001000.00000 174 D95 0.00168 -0.05933 0.000001000.00000 175 D96 0.01418 -0.06902 0.000001000.00000 RFO step: Lambda0=7.277420951D-09 Lambda=-2.99280995D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055115 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63513 -0.00002 0.00000 -0.00011 -0.00011 2.63501 R2 2.63949 0.00005 0.00000 -0.00004 -0.00004 2.63945 R3 2.07771 0.00000 0.00000 0.00000 0.00000 2.07772 R4 2.81532 -0.00004 0.00000 -0.00001 -0.00001 2.81531 R5 2.08296 -0.00001 0.00000 -0.00002 -0.00002 2.08294 R6 4.10087 -0.00002 0.00000 -0.00015 -0.00015 4.10072 R7 4.57969 0.00001 0.00000 -0.00027 -0.00027 4.57941 R8 2.87631 0.00000 0.00000 -0.00003 -0.00003 2.87629 R9 2.12814 0.00000 0.00000 0.00001 0.00001 2.12814 R10 2.12406 0.00001 0.00000 0.00001 0.00001 2.12407 R11 2.81529 -0.00006 0.00000 -0.00003 -0.00003 2.81526 R12 2.12811 0.00000 0.00000 0.00000 0.00000 2.12811 R13 2.12408 0.00001 0.00000 0.00003 0.00003 2.12410 R14 2.63479 0.00009 0.00000 0.00043 0.00043 2.63523 R15 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R16 4.10244 -0.00004 0.00000 -0.00072 -0.00072 4.10172 R17 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R18 2.81233 -0.00001 0.00000 -0.00006 -0.00006 2.81228 R19 2.66377 0.00001 0.00000 0.00004 0.00004 2.66382 R20 2.30649 -0.00001 0.00000 -0.00002 -0.00002 2.30647 R21 2.66465 0.00002 0.00000 0.00020 0.00020 2.66484 R22 2.06465 0.00003 0.00000 0.00000 0.00000 2.06465 R23 2.81222 -0.00002 0.00000 -0.00001 -0.00001 2.81221 R24 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 R25 2.66388 0.00000 0.00000 -0.00005 -0.00005 2.66382 R26 2.30638 0.00009 0.00000 0.00016 0.00016 2.30655 A1 2.06143 0.00001 0.00000 -0.00003 -0.00003 2.06140 A2 2.10782 0.00000 0.00000 0.00005 0.00005 2.10787 A3 2.10133 0.00000 0.00000 0.00002 0.00002 2.10135 A4 2.08877 0.00001 0.00000 0.00002 0.00002 2.08879 A5 2.10284 0.00000 0.00000 0.00011 0.00011 2.10295 A6 1.61776 0.00005 0.00000 0.00027 0.00027 1.61803 A7 1.44700 0.00005 0.00000 0.00044 0.00044 1.44745 A8 2.02208 0.00001 0.00000 -0.00009 -0.00009 2.02199 A9 1.74317 -0.00007 0.00000 -0.00022 -0.00022 1.74295 A10 2.20374 -0.00007 0.00000 -0.00024 -0.00024 2.20350 A11 1.70278 0.00000 0.00000 -0.00014 -0.00014 1.70264 A12 1.41735 0.00000 0.00000 -0.00028 -0.00028 1.41708 A13 1.98122 0.00003 0.00000 0.00006 0.00006 1.98128 A14 1.87290 0.00000 0.00000 -0.00011 -0.00011 1.87279 A15 1.92419 -0.00003 0.00000 -0.00001 -0.00001 1.92417 A16 1.90519 -0.00002 0.00000 -0.00004 -0.00004 1.90516 A17 1.92028 0.00001 0.00000 0.00001 0.00001 1.92029 A18 1.85511 0.00001 0.00000 0.00009 0.00009 1.85520 A19 1.98121 0.00001 0.00000 -0.00004 -0.00004 1.98117 A20 1.90525 -0.00001 0.00000 0.00005 0.00005 1.90530 A21 1.92023 0.00001 0.00000 -0.00002 -0.00002 1.92021 A22 1.87312 0.00000 0.00000 0.00013 0.00013 1.87325 A23 1.92412 -0.00002 0.00000 -0.00001 -0.00001 1.92411 A24 1.85496 0.00001 0.00000 -0.00011 -0.00011 1.85485 A25 2.08914 0.00000 0.00000 0.00020 0.00020 2.08933 A26 2.02203 0.00000 0.00000 0.00004 0.00004 2.02207 A27 1.74235 -0.00007 0.00000 -0.00047 -0.00047 1.74188 A28 2.10276 0.00001 0.00000 -0.00019 -0.00019 2.10257 A29 1.61811 0.00004 0.00000 0.00009 0.00009 1.61820 A30 1.70269 0.00001 0.00000 0.00023 0.00023 1.70292 A31 2.06156 -0.00002 0.00000 -0.00002 -0.00002 2.06154 A32 2.10125 0.00001 0.00000 0.00008 0.00008 2.10132 A33 2.10778 0.00001 0.00000 -0.00006 -0.00006 2.10773 A34 1.90331 -0.00001 0.00000 -0.00002 -0.00002 1.90328 A35 2.35361 -0.00001 0.00000 -0.00008 -0.00008 2.35353 A36 2.02627 0.00002 0.00000 0.00010 0.00010 2.02637 A37 1.73740 -0.00001 0.00000 0.00013 0.00013 1.73753 A38 1.87571 -0.00001 0.00000 -0.00009 -0.00009 1.87562 A39 1.56451 0.00001 0.00000 -0.00007 -0.00007 1.56444 A40 1.86723 0.00001 0.00000 0.00003 0.00003 1.86726 A41 2.10177 0.00000 0.00000 -0.00017 -0.00017 2.10161 A42 2.19852 0.00000 0.00000 0.00015 0.00015 2.19867 A43 1.87456 0.00002 0.00000 0.00011 0.00011 1.87467 A44 1.73862 -0.00003 0.00000 -0.00015 -0.00015 1.73846 A45 1.56399 0.00000 0.00000 0.00023 0.00023 1.56422 A46 1.86732 0.00000 0.00000 -0.00009 -0.00009 1.86723 A47 2.19875 0.00000 0.00000 0.00005 0.00005 2.19880 A48 2.10175 0.00000 0.00000 -0.00007 -0.00007 2.10168 A49 1.90327 -0.00001 0.00000 0.00006 0.00006 1.90333 A50 2.35358 0.00001 0.00000 0.00004 0.00004 2.35362 A51 2.02634 0.00000 0.00000 -0.00010 -0.00010 2.02624 A52 1.88350 0.00001 0.00000 0.00002 0.00002 1.88352 A53 1.10940 -0.00001 0.00000 0.00004 0.00004 1.10944 D1 0.60013 -0.00003 0.00000 0.00005 0.00005 0.60018 D2 -2.94935 -0.00001 0.00000 0.00013 0.00013 -2.94922 D3 -1.19702 0.00003 0.00000 0.00015 0.00015 -1.19687 D4 -1.63327 0.00002 0.00000 0.00005 0.00005 -1.63322 D5 -2.71072 -0.00003 0.00000 0.00030 0.00030 -2.71042 D6 0.02298 -0.00001 0.00000 0.00038 0.00038 0.02336 D7 1.77532 0.00003 0.00000 0.00040 0.00040 1.77571 D8 1.33906 0.00002 0.00000 0.00030 0.00030 1.33936 D9 0.00025 0.00000 0.00000 0.00011 0.00011 0.00036 D10 2.97328 0.00000 0.00000 0.00010 0.00010 2.97337 D11 -2.97274 0.00000 0.00000 -0.00014 -0.00014 -2.97288 D12 0.00029 0.00000 0.00000 -0.00015 -0.00015 0.00014 D13 -0.57512 0.00001 0.00000 -0.00077 -0.00077 -0.57589 D14 1.53145 0.00000 0.00000 -0.00086 -0.00086 1.53059 D15 -2.73853 0.00000 0.00000 -0.00082 -0.00082 -2.73935 D16 2.95613 -0.00001 0.00000 -0.00089 -0.00089 2.95524 D17 -1.22048 -0.00002 0.00000 -0.00098 -0.00098 -1.22146 D18 0.79272 -0.00002 0.00000 -0.00094 -0.00094 0.79178 D19 1.15036 0.00003 0.00000 -0.00059 -0.00059 1.14978 D20 -3.02625 0.00002 0.00000 -0.00067 -0.00067 -3.02692 D21 -1.01305 0.00002 0.00000 -0.00064 -0.00064 -1.01368 D22 1.23992 0.00003 0.00000 -0.00030 -0.00030 1.23962 D23 -2.93669 0.00002 0.00000 -0.00039 -0.00039 -2.93708 D24 -0.92349 0.00002 0.00000 -0.00035 -0.00035 -0.92384 D25 2.97963 -0.00001 0.00000 -0.00032 -0.00032 2.97931 D26 1.03685 -0.00001 0.00000 -0.00038 -0.00038 1.03647 D27 -1.19473 0.00000 0.00000 -0.00049 -0.00049 -1.19523 D28 0.87213 -0.00002 0.00000 -0.00036 -0.00036 0.87176 D29 -1.07065 -0.00001 0.00000 -0.00042 -0.00042 -1.07108 D30 2.98095 -0.00001 0.00000 -0.00054 -0.00054 2.98041 D31 -1.18760 0.00000 0.00000 -0.00018 -0.00018 -1.18778 D32 -3.13038 0.00000 0.00000 -0.00024 -0.00024 -3.13062 D33 0.92122 0.00000 0.00000 -0.00035 -0.00035 0.92087 D34 1.92977 0.00002 0.00000 -0.00034 -0.00034 1.92943 D35 -0.19671 -0.00001 0.00000 -0.00063 -0.00063 -0.19734 D36 -2.21629 0.00000 0.00000 -0.00027 -0.00027 -2.21657 D37 0.00132 0.00001 0.00000 0.00113 0.00113 0.00245 D38 2.08991 0.00000 0.00000 0.00130 0.00130 2.09121 D39 -2.16408 0.00001 0.00000 0.00119 0.00119 -2.16288 D40 -2.08695 0.00000 0.00000 0.00126 0.00126 -2.08569 D41 0.00163 -0.00001 0.00000 0.00143 0.00143 0.00307 D42 2.03083 0.00001 0.00000 0.00132 0.00132 2.03216 D43 2.16686 0.00000 0.00000 0.00117 0.00117 2.16802 D44 -2.02774 -0.00001 0.00000 0.00134 0.00134 -2.02641 D45 0.00146 0.00000 0.00000 0.00123 0.00123 0.00269 D46 0.57319 -0.00003 0.00000 -0.00106 -0.00106 0.57213 D47 -2.95750 0.00000 0.00000 -0.00096 -0.00096 -2.95847 D48 -1.15230 -0.00003 0.00000 -0.00094 -0.00094 -1.15324 D49 -1.53360 -0.00001 0.00000 -0.00119 -0.00119 -1.53479 D50 1.21889 0.00002 0.00000 -0.00109 -0.00109 1.21780 D51 3.02410 -0.00001 0.00000 -0.00107 -0.00107 3.02303 D52 2.73648 -0.00002 0.00000 -0.00113 -0.00113 2.73535 D53 -0.79422 0.00001 0.00000 -0.00103 -0.00103 -0.79524 D54 1.01099 -0.00001 0.00000 -0.00101 -0.00101 1.00998 D55 -0.59988 0.00003 0.00000 0.00038 0.00038 -0.59950 D56 2.71094 0.00003 0.00000 0.00037 0.00037 2.71132 D57 2.94901 0.00000 0.00000 0.00022 0.00022 2.94923 D58 -0.02335 0.00000 0.00000 0.00021 0.00021 -0.02314 D59 1.19658 -0.00004 0.00000 -0.00008 -0.00008 1.19651 D60 -1.77578 -0.00003 0.00000 -0.00008 -0.00008 -1.77586 D61 1.07185 0.00001 0.00000 -0.00013 -0.00013 1.07171 D62 -0.87117 0.00001 0.00000 -0.00001 -0.00001 -0.87118 D63 -2.97998 0.00001 0.00000 0.00004 0.00003 -2.97995 D64 -1.03598 0.00001 0.00000 -0.00029 -0.00029 -1.03626 D65 -2.97900 0.00002 0.00000 -0.00016 -0.00016 -2.97916 D66 1.19538 0.00002 0.00000 -0.00012 -0.00012 1.19526 D67 3.13129 0.00000 0.00000 -0.00014 -0.00014 3.13115 D68 1.18827 0.00000 0.00000 -0.00001 -0.00001 1.18825 D69 -0.92054 0.00000 0.00000 0.00003 0.00003 -0.92051 D70 -1.93980 0.00002 0.00000 -0.00021 -0.00021 -1.94001 D71 0.00965 0.00000 0.00000 -0.00025 -0.00025 0.00941 D72 2.68110 0.00002 0.00000 -0.00016 -0.00016 2.68093 D73 1.20447 0.00001 0.00000 -0.00033 -0.00033 1.20414 D74 -3.12926 0.00000 0.00000 -0.00037 -0.00037 -3.12963 D75 -0.45782 0.00001 0.00000 -0.00028 -0.00028 -0.45810 D76 -0.01616 0.00000 0.00000 0.00020 0.00020 -0.01596 D77 3.12332 0.00001 0.00000 0.00029 0.00029 3.12361 D78 -0.00050 0.00001 0.00000 0.00048 0.00048 -0.00001 D79 1.85286 -0.00002 0.00000 0.00032 0.00032 1.85317 D80 -1.79184 -0.00001 0.00000 0.00007 0.00007 -1.79177 D81 -1.85291 0.00002 0.00000 0.00036 0.00036 -1.85255 D82 0.00044 -0.00001 0.00000 0.00019 0.00019 0.00064 D83 2.63893 0.00001 0.00000 -0.00005 -0.00005 2.63888 D84 1.79236 0.00001 0.00000 0.00039 0.00039 1.79275 D85 -2.63747 -0.00002 0.00000 0.00022 0.00022 -2.63725 D86 0.00102 -0.00001 0.00000 -0.00003 -0.00003 0.00099 D87 1.76056 -0.00001 0.00000 0.00009 0.00009 1.76065 D88 -1.94591 0.00001 0.00000 0.00013 0.00013 -1.94578 D89 1.93831 0.00002 0.00000 -0.00005 -0.00005 1.93826 D90 -1.20646 0.00002 0.00000 0.00009 0.00009 -1.20637 D91 -0.01040 0.00001 0.00000 -0.00008 -0.00008 -0.01048 D92 3.12801 0.00001 0.00000 0.00006 0.00006 3.12808 D93 -2.68247 0.00000 0.00000 0.00011 0.00011 -2.68236 D94 0.45594 0.00000 0.00000 0.00025 0.00025 0.45619 D95 0.01643 0.00000 0.00000 -0.00007 -0.00007 0.01636 D96 -3.12265 0.00000 0.00000 -0.00019 -0.00019 -3.12283 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003287 0.001800 NO RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-1.460033D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603324 1.170069 0.410484 2 6 0 -0.261740 1.140415 0.031544 3 6 0 0.600968 2.329653 0.278417 4 6 0 -0.143951 3.652790 0.173103 5 6 0 -1.589260 3.496854 -0.152768 6 6 0 -2.287241 2.384217 0.315736 7 1 0 -0.078780 4.193250 1.158934 8 1 0 0.355952 4.316660 -0.583740 9 1 0 1.025227 2.226000 1.316448 10 1 0 1.479184 2.325490 -0.423096 11 1 0 0.265823 0.179479 -0.083449 12 1 0 -2.148995 0.239138 0.621359 13 1 0 -3.377736 2.420516 0.451263 14 1 0 -2.125618 4.423437 -0.414911 15 6 0 0.630436 1.685428 -2.595724 16 6 0 -0.739490 1.455817 -2.061590 17 6 0 -1.430076 2.681532 -2.158048 18 6 0 -0.486248 3.666650 -2.752476 19 8 0 0.750322 3.033255 -2.990755 20 8 0 1.619273 0.988459 -2.757383 21 8 0 -0.554609 4.844986 -3.063361 22 1 0 -1.189198 0.460903 -2.101664 23 1 0 -2.508487 2.802474 -2.285052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394389 0.000000 3 C 2.494189 1.489799 0.000000 4 C 2.889641 2.519116 1.522066 0.000000 5 C 2.394030 2.710919 2.519003 1.489774 0.000000 6 C 1.396738 2.393838 2.888965 2.494657 1.394501 7 H 3.467569 3.259491 2.170336 1.126147 2.118273 8 H 3.837744 3.293729 2.179803 1.124027 2.154453 9 H 2.974061 2.117961 1.126165 2.170241 3.257177 10 H 3.395837 2.154511 1.124011 2.179850 3.295530 11 H 2.172314 1.102245 2.206019 3.506797 3.801462 12 H 1.099481 2.172996 3.471334 3.984239 3.394892 13 H 2.171133 3.394738 3.983492 3.471777 2.173016 14 H 3.396833 3.801525 3.506979 2.206051 1.102250 15 C 3.780552 2.827641 2.945604 3.483761 3.765149 16 C 2.634201 2.170007 2.834793 3.189861 2.920880 17 C 2.985280 2.921363 3.191445 2.834030 2.170539 18 C 4.181518 3.766037 3.486533 2.945568 2.829125 19 O 4.536468 3.706940 3.347365 3.345676 3.707120 20 O 4.522554 3.367405 3.471575 4.335363 4.834330 21 O 5.164535 4.836120 4.339325 3.473424 3.370388 22 H 2.642973 2.423321 3.515922 4.056507 3.629772 23 H 3.278716 3.630003 4.057541 3.515195 2.423588 6 7 8 9 10 6 C 0.000000 7 H 2.976723 0.000000 8 H 3.395565 1.800315 0.000000 9 H 3.463943 2.261352 2.903360 0.000000 10 H 3.838656 2.901482 2.291771 1.800552 0.000000 11 H 3.396816 4.215759 4.168295 2.593194 2.488568 12 H 2.171148 4.495529 4.934897 3.808734 4.313634 13 H 1.099483 3.811363 4.313585 4.491376 4.935909 14 H 2.172184 2.592203 2.489597 4.213568 4.170857 15 C 4.180640 4.570516 3.323673 3.969026 2.418753 16 C 2.984818 4.278066 3.401243 3.888257 2.891973 17 C 2.634907 3.887629 2.888250 4.278802 3.405968 18 C 3.781816 3.967678 2.415622 4.573420 3.329812 19 O 4.536620 4.387815 2.756153 4.390812 2.761349 20 O 5.162660 5.337753 4.171047 4.298895 2.693729 21 O 4.525008 4.298715 2.693839 5.342068 4.177939 22 H 3.278515 5.078872 4.422493 4.438776 3.662586 23 H 2.643480 4.438330 3.659540 5.078411 4.426727 11 12 13 14 15 11 H 0.000000 12 H 2.516279 0.000000 13 H 4.310880 2.509412 0.000000 14 H 4.882626 4.310773 2.515899 0.000000 15 C 2.951670 4.490726 5.088214 4.455163 0.000000 16 C 2.559831 3.265766 3.769007 3.666016 1.488193 17 C 3.666102 3.769249 3.266498 2.560574 2.330127 18 C 4.455298 5.088745 4.491936 2.953722 2.279648 19 O 4.102585 5.409297 5.409602 4.103487 1.409631 20 O 3.104223 5.116368 6.108706 5.595575 1.220532 21 O 5.596423 6.110079 5.118660 3.108064 3.406732 22 H 2.503892 2.895728 3.891943 4.407232 2.248249 23 H 4.407262 3.891934 2.896360 2.504304 3.346214 16 17 18 19 20 16 C 0.000000 17 C 1.410174 0.000000 18 C 2.330072 1.488158 0.000000 19 O 2.360338 2.360348 1.409635 0.000000 20 O 2.503261 3.538959 3.406751 2.233995 0.000000 21 O 3.538954 2.503312 1.220573 2.233940 4.437589 22 H 1.092565 2.234367 3.345820 3.342038 2.931858 23 H 2.234450 1.092578 2.248274 3.342321 4.533448 21 22 23 21 O 0.000000 22 H 4.532963 0.000000 23 H 2.931768 2.693902 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 -2.306593 -0.695971 -0.664613 2 6 0 -1.371506 -1.354342 0.133184 3 6 0 -0.967876 -0.761200 1.438851 4 6 0 -0.964806 0.760863 1.439495 5 6 0 -1.369254 1.356575 0.135280 6 6 0 -2.305584 0.700766 -0.663365 7 1 0 -1.690186 1.131714 2.216991 8 1 0 0.047046 1.143506 1.744740 9 1 0 -1.697174 -1.129625 2.213857 10 1 0 0.041558 -1.148258 1.746472 11 1 0 -1.213305 -2.440204 0.029159 12 1 0 -2.915014 -1.251230 -1.392877 13 1 0 -2.913313 1.258180 -1.390564 14 1 0 -1.209931 2.442420 0.032746 15 6 0 1.423442 -1.140898 -0.238650 16 6 0 0.291315 -0.704349 -1.100294 17 6 0 0.292965 0.705824 -1.099542 18 6 0 1.426642 1.138748 -0.238167 19 8 0 2.077116 -0.002101 0.274100 20 8 0 1.882377 -2.220610 0.097950 21 8 0 1.889252 2.216974 0.098315 22 1 0 -0.067241 -1.345302 -1.909191 23 1 0 -0.064861 1.348599 -1.907334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199355 0.8809125 0.6754912 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 470.5595400401 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 -0.000108 0.000162 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504195329653E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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 -0.000066642 0.000036592 0.000036495 2 6 0.000035211 0.000008937 -0.000014282 3 6 -0.000005674 -0.000013794 -0.000030235 4 6 -0.000024201 -0.000013762 -0.000027704 5 6 -0.000057355 -0.000077786 0.000009597 6 6 0.000063974 0.000063839 -0.000010898 7 1 -0.000011945 -0.000016673 0.000012419 8 1 -0.000003878 0.000009339 -0.000002537 9 1 0.000013491 0.000002803 -0.000002698 10 1 -0.000012858 -0.000005984 -0.000019502 11 1 -0.000006121 -0.000008917 -0.000001356 12 1 -0.000001659 -0.000002062 -0.000002294 13 1 0.000002461 0.000003840 0.000003928 14 1 0.000007485 -0.000000917 -0.000015181 15 6 -0.000012696 0.000019100 0.000007217 16 6 0.000050833 0.000019190 0.000020783 17 6 0.000012708 0.000002489 0.000062981 18 6 -0.000008197 0.000075647 -0.000017143 19 8 0.000009523 -0.000013705 0.000000655 20 8 0.000009019 -0.000000691 -0.000012761 21 8 0.000000700 -0.000072540 0.000029947 22 1 -0.000003885 -0.000013028 -0.000007924 23 1 0.000009705 -0.000001917 -0.000019507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077786 RMS 0.000027594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080628 RMS 0.000015036 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 14 15 16 17 24 25 26 27 28 29 31 32 33 34 35 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 --- -0.08431 0.00153 0.00418 0.00787 0.00829 Eigenvalues --- 0.01167 0.01266 0.01358 0.01773 0.01918 Eigenvalues --- 0.02104 0.02331 0.02567 0.03009 0.03529 Eigenvalues --- 0.03833 0.03983 0.04042 0.04193 0.04434 Eigenvalues --- 0.04690 0.04773 0.05220 0.06598 0.07621 Eigenvalues --- 0.08746 0.08865 0.09264 0.10460 0.11061 Eigenvalues --- 0.11189 0.11244 0.12288 0.12566 0.15160 Eigenvalues --- 0.15339 0.15781 0.18722 0.20524 0.27509 Eigenvalues --- 0.31941 0.32769 0.37080 0.38279 0.39047 Eigenvalues --- 0.39202 0.39219 0.39974 0.40504 0.40787 Eigenvalues --- 0.41393 0.41549 0.43254 0.45571 0.46730 Eigenvalues --- 0.49442 0.51422 0.54286 0.62090 0.63893 Eigenvalues --- 0.70090 0.95220 1.069411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D85 D75 1 0.55096 0.45412 0.23956 -0.13853 0.13813 D56 D55 R21 D5 R1 1 0.13538 0.13315 -0.13283 -0.12778 -0.12435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05415 -0.12435 -0.00003 -0.08431 2 R2 -0.03771 0.09778 0.00000 0.00153 3 R3 -0.00630 0.00404 -0.00001 0.00418 4 R4 0.05028 -0.01702 0.00000 0.00787 5 R5 -0.00301 -0.00519 0.00000 0.00829 6 R6 -0.17730 0.45412 0.00000 0.01167 7 R7 0.17601 0.23956 0.00000 0.01266 8 R8 0.04581 0.01234 0.00000 0.01358 9 R9 -0.00783 0.00695 0.00000 0.01773 10 R10 -0.00649 0.00203 0.00001 0.01918 11 R11 0.05070 -0.01925 0.00000 0.02104 12 R12 -0.00784 0.00711 0.00000 0.02331 13 R13 -0.00649 0.00269 0.00000 0.02567 14 R14 0.05529 -0.12281 0.00000 0.03009 15 R15 -0.00302 0.00024 0.00000 0.03529 16 R16 -0.23579 0.55096 0.00000 0.03833 17 R17 -0.00629 0.00276 0.00000 0.03983 18 R18 0.03726 0.02348 0.00000 0.04042 19 R19 -0.00805 -0.00375 0.00000 0.04193 20 R20 -0.06647 -0.05093 0.00001 0.04434 21 R21 0.05069 -0.13283 -0.00002 0.04690 22 R22 0.00079 -0.02374 0.00000 0.04773 23 R23 0.03740 0.01847 0.00000 0.05220 24 R24 -0.00024 -0.01580 0.00001 0.06598 25 R25 -0.00792 0.01058 -0.00001 0.07621 26 R26 -0.07324 0.04758 -0.00001 0.08746 27 A1 -0.01688 0.02272 -0.00001 0.08865 28 A2 0.00298 0.01563 0.00000 0.09264 29 A3 0.01746 -0.04104 0.00001 0.10460 30 A4 -0.04802 0.02667 -0.00002 0.11061 31 A5 -0.01218 0.01655 0.00000 0.11189 32 A6 0.07575 -0.01923 0.00000 0.11244 33 A7 0.08580 0.00165 -0.00001 0.12288 34 A8 -0.01094 0.00098 -0.00002 0.12566 35 A9 0.07597 -0.05533 0.00000 0.15160 36 A10 0.05692 -0.08984 0.00001 0.15339 37 A11 0.02798 -0.03749 -0.00001 0.15781 38 A12 0.03016 -0.01895 -0.00003 0.18722 39 A13 -0.02892 0.01752 0.00004 0.20524 40 A14 0.00495 -0.01528 0.00005 0.27509 41 A15 0.00524 0.00648 0.00005 0.31941 42 A16 0.00744 -0.01652 -0.00001 0.32769 43 A17 0.01117 0.00924 0.00000 0.37080 44 A18 0.00194 -0.00385 0.00005 0.38279 45 A19 -0.02841 0.00735 0.00000 0.39047 46 A20 0.00757 -0.01561 0.00000 0.39202 47 A21 0.01078 0.02055 0.00000 0.39219 48 A22 0.00438 -0.01742 0.00000 0.39974 49 A23 0.00543 0.00871 -0.00002 0.40504 50 A24 0.00205 -0.00590 0.00003 0.40787 51 A25 -0.04894 0.04296 0.00003 0.41393 52 A26 -0.00971 -0.00184 0.00000 0.41549 53 A27 0.08670 -0.08229 0.00001 0.43254 54 A28 -0.01198 0.01428 -0.00008 0.45571 55 A29 0.08040 -0.03850 -0.00001 0.46730 56 A30 0.01147 -0.01953 -0.00002 0.49442 57 A31 -0.01572 0.01204 -0.00001 0.51422 58 A32 0.01689 -0.03608 0.00008 0.54286 59 A33 0.00246 0.02424 -0.00006 0.62090 60 A34 -0.00430 -0.00880 0.00002 0.63893 61 A35 -0.00624 -0.00998 -0.00003 0.70090 62 A36 0.01048 0.01873 -0.00007 0.95220 63 A37 -0.00110 -0.04658 -0.00003 1.06941 64 A38 -0.00394 -0.01702 0.000001000.00000 65 A39 0.18062 -0.08395 0.000001000.00000 66 A40 -0.00770 0.01858 0.000001000.00000 67 A41 -0.02935 -0.00249 0.000001000.00000 68 A42 -0.06033 0.05933 0.000001000.00000 69 A43 0.00680 -0.01014 0.000001000.00000 70 A44 -0.00965 -0.02468 0.000001000.00000 71 A45 0.18084 -0.06006 0.000001000.00000 72 A46 -0.00960 0.01860 0.000001000.00000 73 A47 -0.06109 0.04327 0.000001000.00000 74 A48 -0.02811 -0.01366 0.000001000.00000 75 A49 -0.00323 -0.01054 0.000001000.00000 76 A50 0.00295 0.02293 0.000001000.00000 77 A51 0.00025 -0.01236 0.000001000.00000 78 A52 0.02481 -0.01665 0.000001000.00000 79 A53 -0.16198 0.11645 0.000001000.00000 80 D1 0.17677 -0.10585 0.000001000.00000 81 D2 -0.02510 0.01825 0.000001000.00000 82 D3 0.05177 -0.03473 0.000001000.00000 83 D4 0.06932 -0.00797 0.000001000.00000 84 D5 0.20218 -0.12778 0.000001000.00000 85 D6 0.00031 -0.00367 0.000001000.00000 86 D7 0.07718 -0.05666 0.000001000.00000 87 D8 0.09473 -0.02990 0.000001000.00000 88 D9 -0.00036 -0.02011 0.000001000.00000 89 D10 0.02387 -0.01627 0.000001000.00000 90 D11 -0.02423 -0.00395 0.000001000.00000 91 D12 -0.00001 -0.00010 0.000001000.00000 92 D13 -0.16466 0.10905 0.000001000.00000 93 D14 -0.16985 0.08863 0.000001000.00000 94 D15 -0.16208 0.07894 0.000001000.00000 95 D16 0.02793 -0.01268 0.000001000.00000 96 D17 0.02273 -0.03310 0.000001000.00000 97 D18 0.03050 -0.04279 0.000001000.00000 98 D19 -0.04202 0.05999 0.000001000.00000 99 D20 -0.04722 0.03957 0.000001000.00000 100 D21 -0.03945 0.02988 0.000001000.00000 101 D22 -0.03866 0.06619 0.000001000.00000 102 D23 -0.04386 0.04577 0.000001000.00000 103 D24 -0.03609 0.03609 0.000001000.00000 104 D25 -0.02984 0.00484 0.000001000.00000 105 D26 -0.01980 0.00852 0.000001000.00000 106 D27 -0.02512 -0.01817 0.000001000.00000 107 D28 -0.01001 -0.00937 0.000001000.00000 108 D29 0.00004 -0.00568 0.000001000.00000 109 D30 -0.00528 -0.03237 0.000001000.00000 110 D31 -0.02451 0.01306 0.000001000.00000 111 D32 -0.01447 0.01674 0.000001000.00000 112 D33 -0.01979 -0.00994 0.000001000.00000 113 D34 0.01151 -0.02099 0.000001000.00000 114 D35 -0.01220 -0.02856 0.000001000.00000 115 D36 -0.03109 0.00046 0.000001000.00000 116 D37 -0.00005 0.00601 0.000001000.00000 117 D38 -0.00761 -0.02223 0.000001000.00000 118 D39 0.00535 -0.02670 0.000001000.00000 119 D40 0.00721 0.02559 0.000001000.00000 120 D41 -0.00036 -0.00265 0.000001000.00000 121 D42 0.01260 -0.00712 0.000001000.00000 122 D43 -0.00578 0.03453 0.000001000.00000 123 D44 -0.01334 0.00630 0.000001000.00000 124 D45 -0.00038 0.00182 0.000001000.00000 125 D46 0.16381 -0.12193 0.000001000.00000 126 D47 -0.02777 0.02934 0.000001000.00000 127 D48 0.02934 -0.03804 0.000001000.00000 128 D49 0.16894 -0.09487 0.000001000.00000 129 D50 -0.02265 0.05641 0.000001000.00000 130 D51 0.03447 -0.01098 0.000001000.00000 131 D52 0.16125 -0.08272 0.000001000.00000 132 D53 -0.03034 0.06855 0.000001000.00000 133 D54 0.02678 0.00117 0.000001000.00000 134 D55 -0.17578 0.13315 0.000001000.00000 135 D56 -0.20154 0.13538 0.000001000.00000 136 D57 0.02476 -0.02199 0.000001000.00000 137 D58 -0.00100 -0.01977 0.000001000.00000 138 D59 -0.03559 0.02201 0.000001000.00000 139 D60 -0.06135 0.02423 0.000001000.00000 140 D61 -0.01090 0.03895 0.000001000.00000 141 D62 0.00139 0.03167 0.000001000.00000 142 D63 -0.00402 0.05949 0.000001000.00000 143 D64 0.00721 0.01666 0.000001000.00000 144 D65 0.01950 0.00939 0.000001000.00000 145 D66 0.01409 0.03721 0.000001000.00000 146 D67 0.00304 0.01188 0.000001000.00000 147 D68 0.01533 0.00460 0.000001000.00000 148 D69 0.00993 0.03242 0.000001000.00000 149 D70 0.00661 -0.01561 0.000001000.00000 150 D71 -0.00044 -0.04695 0.000001000.00000 151 D72 -0.19945 0.11225 0.000001000.00000 152 D73 0.03695 0.01027 0.000001000.00000 153 D74 0.02990 -0.02107 0.000001000.00000 154 D75 -0.16911 0.13813 0.000001000.00000 155 D76 -0.00090 0.06642 0.000001000.00000 156 D77 -0.02488 0.04594 0.000001000.00000 157 D78 0.00723 -0.01783 0.000001000.00000 158 D79 -0.00483 -0.04202 0.000001000.00000 159 D80 -0.20876 0.04918 0.000001000.00000 160 D81 0.01328 0.03382 0.000001000.00000 161 D82 0.00123 0.00963 0.000001000.00000 162 D83 -0.20271 0.10084 0.000001000.00000 163 D84 0.21452 -0.11433 0.000001000.00000 164 D85 0.20246 -0.13853 0.000001000.00000 165 D86 -0.00147 -0.04732 0.000001000.00000 166 D87 0.10334 -0.10458 0.000001000.00000 167 D88 -0.11862 0.07029 0.000001000.00000 168 D89 -0.00097 0.01556 0.000001000.00000 169 D90 -0.01683 0.02920 0.000001000.00000 170 D91 -0.00164 0.03073 0.000001000.00000 171 D92 -0.01751 0.04436 0.000001000.00000 172 D93 0.20049 -0.07336 0.000001000.00000 173 D94 0.18462 -0.05973 0.000001000.00000 174 D95 0.00168 -0.06041 0.000001000.00000 175 D96 0.01420 -0.07124 0.000001000.00000 RFO step: Lambda0=9.541931321D-09 Lambda=-1.48346134D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036796 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63501 0.00006 0.00000 0.00003 0.00003 2.63505 R2 2.63945 -0.00001 0.00000 0.00003 0.00003 2.63949 R3 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R4 2.81531 -0.00004 0.00000 -0.00002 -0.00002 2.81529 R5 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R6 4.10072 -0.00003 0.00000 0.00001 0.00001 4.10073 R7 4.57941 0.00000 0.00000 -0.00059 -0.00059 4.57883 R8 2.87629 -0.00001 0.00000 0.00002 0.00002 2.87631 R9 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R10 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 R11 2.81526 -0.00004 0.00000 0.00000 0.00000 2.81526 R12 2.12811 0.00000 0.00000 0.00001 0.00001 2.12812 R13 2.12410 0.00001 0.00000 0.00000 0.00000 2.12410 R14 2.63523 -0.00008 0.00000 -0.00026 -0.00026 2.63497 R15 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R16 4.10172 -0.00004 0.00000 0.00039 0.00039 4.10211 R17 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R18 2.81228 0.00000 0.00000 0.00002 0.00002 2.81230 R19 2.66382 -0.00001 0.00000 -0.00001 -0.00001 2.66381 R20 2.30647 0.00001 0.00000 0.00003 0.00003 2.30650 R21 2.66484 -0.00002 0.00000 -0.00008 -0.00008 2.66476 R22 2.06465 0.00002 0.00000 0.00001 0.00001 2.06466 R23 2.81221 -0.00001 0.00000 -0.00001 -0.00001 2.81220 R24 2.06467 -0.00001 0.00000 -0.00001 -0.00001 2.06466 R25 2.66382 0.00001 0.00000 0.00004 0.00004 2.66386 R26 2.30655 -0.00008 0.00000 -0.00009 -0.00009 2.30646 A1 2.06140 -0.00001 0.00000 0.00002 0.00002 2.06142 A2 2.10787 0.00001 0.00000 -0.00001 -0.00001 2.10785 A3 2.10135 0.00000 0.00000 -0.00001 -0.00001 2.10134 A4 2.08879 -0.00001 0.00000 -0.00002 -0.00002 2.08877 A5 2.10295 0.00001 0.00000 -0.00006 -0.00006 2.10289 A6 1.61803 0.00002 0.00000 0.00025 0.00025 1.61829 A7 1.44745 0.00002 0.00000 0.00045 0.00045 1.44790 A8 2.02199 0.00001 0.00000 0.00008 0.00008 2.02207 A9 1.74295 -0.00003 0.00000 -0.00022 -0.00022 1.74273 A10 2.20350 -0.00003 0.00000 -0.00021 -0.00021 2.20330 A11 1.70264 0.00000 0.00000 -0.00002 -0.00002 1.70261 A12 1.41708 0.00000 0.00000 -0.00028 -0.00028 1.41680 A13 1.98128 -0.00001 0.00000 -0.00005 -0.00005 1.98123 A14 1.87279 0.00001 0.00000 0.00005 0.00005 1.87284 A15 1.92417 -0.00001 0.00000 0.00001 0.00001 1.92419 A16 1.90516 -0.00001 0.00000 0.00000 0.00000 1.90515 A17 1.92029 0.00001 0.00000 0.00001 0.00001 1.92031 A18 1.85520 0.00000 0.00000 -0.00002 -0.00002 1.85518 A19 1.98117 0.00002 0.00000 0.00007 0.00007 1.98124 A20 1.90530 -0.00001 0.00000 -0.00004 -0.00004 1.90526 A21 1.92021 0.00000 0.00000 0.00000 0.00000 1.92022 A22 1.87325 -0.00001 0.00000 -0.00005 -0.00005 1.87320 A23 1.92411 -0.00001 0.00000 -0.00002 -0.00002 1.92409 A24 1.85485 0.00001 0.00000 0.00004 0.00004 1.85489 A25 2.08933 0.00000 0.00000 -0.00005 -0.00005 2.08929 A26 2.02207 0.00000 0.00000 -0.00004 -0.00004 2.02203 A27 1.74188 -0.00004 0.00000 0.00004 0.00004 1.74192 A28 2.10257 0.00000 0.00000 0.00016 0.00016 2.10273 A29 1.61820 0.00004 0.00000 -0.00011 -0.00011 1.61809 A30 1.70292 0.00000 0.00000 -0.00011 -0.00011 1.70280 A31 2.06154 0.00002 0.00000 0.00004 0.00004 2.06158 A32 2.10132 -0.00001 0.00000 -0.00005 -0.00005 2.10128 A33 2.10773 -0.00001 0.00000 0.00001 0.00001 2.10774 A34 1.90328 0.00000 0.00000 0.00001 0.00001 1.90329 A35 2.35353 0.00001 0.00000 0.00004 0.00004 2.35356 A36 2.02637 -0.00001 0.00000 -0.00005 -0.00005 2.02633 A37 1.73753 0.00000 0.00000 0.00037 0.00037 1.73790 A38 1.87562 0.00000 0.00000 -0.00002 -0.00002 1.87560 A39 1.56444 0.00001 0.00000 -0.00033 -0.00033 1.56411 A40 1.86726 0.00000 0.00000 -0.00003 -0.00003 1.86723 A41 2.10161 0.00001 0.00000 0.00004 0.00004 2.10165 A42 2.19867 -0.00001 0.00000 0.00001 0.00001 2.19869 A43 1.87467 0.00001 0.00000 0.00003 0.00003 1.87470 A44 1.73846 -0.00001 0.00000 -0.00035 -0.00035 1.73812 A45 1.56422 0.00000 0.00000 0.00001 0.00001 1.56423 A46 1.86723 0.00000 0.00000 0.00007 0.00007 1.86730 A47 2.19880 0.00000 0.00000 0.00003 0.00003 2.19883 A48 2.10168 0.00000 0.00000 0.00004 0.00004 2.10172 A49 1.90333 0.00000 0.00000 -0.00005 -0.00005 1.90327 A50 2.35362 -0.00001 0.00000 -0.00003 -0.00003 2.35358 A51 2.02624 0.00001 0.00000 0.00008 0.00008 2.02632 A52 1.88352 0.00000 0.00000 0.00000 0.00000 1.88353 A53 1.10944 -0.00002 0.00000 0.00026 0.00026 1.10970 D1 0.60018 -0.00001 0.00000 -0.00002 -0.00002 0.60017 D2 -2.94922 0.00000 0.00000 -0.00002 -0.00002 -2.94924 D3 -1.19687 0.00002 0.00000 0.00010 0.00010 -1.19677 D4 -1.63322 0.00001 0.00000 -0.00004 -0.00004 -1.63326 D5 -2.71042 -0.00001 0.00000 -0.00005 -0.00005 -2.71047 D6 0.02336 0.00000 0.00000 -0.00005 -0.00005 0.02331 D7 1.77571 0.00001 0.00000 0.00007 0.00007 1.77578 D8 1.33936 0.00001 0.00000 -0.00008 -0.00008 1.33929 D9 0.00036 0.00000 0.00000 -0.00005 -0.00005 0.00031 D10 2.97337 0.00000 0.00000 -0.00001 -0.00001 2.97337 D11 -2.97288 0.00001 0.00000 -0.00001 -0.00001 -2.97289 D12 0.00014 0.00000 0.00000 0.00003 0.00003 0.00017 D13 -0.57589 0.00001 0.00000 0.00017 0.00017 -0.57573 D14 1.53059 0.00001 0.00000 0.00017 0.00017 1.53076 D15 -2.73935 0.00001 0.00000 0.00017 0.00017 -2.73918 D16 2.95524 0.00000 0.00000 0.00020 0.00020 2.95544 D17 -1.22146 0.00000 0.00000 0.00020 0.00020 -1.22126 D18 0.79178 0.00000 0.00000 0.00021 0.00021 0.79198 D19 1.14978 0.00002 0.00000 0.00032 0.00032 1.15010 D20 -3.02692 0.00001 0.00000 0.00032 0.00032 -3.02660 D21 -1.01368 0.00001 0.00000 0.00033 0.00033 -1.01335 D22 1.23962 0.00002 0.00000 0.00064 0.00064 1.24026 D23 -2.93708 0.00001 0.00000 0.00064 0.00064 -2.93644 D24 -0.92384 0.00001 0.00000 0.00065 0.00065 -0.92319 D25 2.97931 -0.00002 0.00000 -0.00059 -0.00059 2.97872 D26 1.03647 -0.00002 0.00000 -0.00070 -0.00070 1.03577 D27 -1.19523 -0.00001 0.00000 -0.00058 -0.00058 -1.19581 D28 0.87176 -0.00001 0.00000 -0.00059 -0.00059 0.87117 D29 -1.07108 -0.00001 0.00000 -0.00070 -0.00070 -1.07177 D30 2.98041 0.00000 0.00000 -0.00058 -0.00058 2.97983 D31 -1.18778 -0.00001 0.00000 -0.00062 -0.00062 -1.18839 D32 -3.13062 -0.00001 0.00000 -0.00072 -0.00072 -3.13134 D33 0.92087 0.00000 0.00000 -0.00060 -0.00060 0.92027 D34 1.92943 0.00000 0.00000 -0.00043 -0.00043 1.92900 D35 -0.19734 0.00000 0.00000 -0.00069 -0.00069 -0.19803 D36 -2.21657 0.00000 0.00000 -0.00055 -0.00055 -2.21711 D37 0.00245 0.00000 0.00000 -0.00017 -0.00017 0.00228 D38 2.09121 0.00000 0.00000 -0.00022 -0.00022 2.09099 D39 -2.16288 0.00000 0.00000 -0.00020 -0.00020 -2.16308 D40 -2.08569 0.00000 0.00000 -0.00020 -0.00020 -2.08589 D41 0.00307 -0.00001 0.00000 -0.00025 -0.00025 0.00282 D42 2.03216 0.00000 0.00000 -0.00023 -0.00023 2.03193 D43 2.16802 -0.00001 0.00000 -0.00018 -0.00018 2.16784 D44 -2.02641 -0.00001 0.00000 -0.00023 -0.00023 -2.02663 D45 0.00269 -0.00001 0.00000 -0.00021 -0.00021 0.00248 D46 0.57213 0.00000 0.00000 0.00012 0.00012 0.57225 D47 -2.95847 0.00001 0.00000 0.00035 0.00035 -2.95811 D48 -1.15324 -0.00001 0.00000 0.00024 0.00024 -1.15300 D49 -1.53479 0.00001 0.00000 0.00017 0.00017 -1.53462 D50 1.21780 0.00001 0.00000 0.00040 0.00040 1.21820 D51 3.02303 -0.00001 0.00000 0.00028 0.00028 3.02331 D52 2.73535 0.00001 0.00000 0.00016 0.00016 2.73551 D53 -0.79524 0.00001 0.00000 0.00039 0.00039 -0.79485 D54 1.00998 -0.00001 0.00000 0.00028 0.00028 1.01026 D55 -0.59950 0.00000 0.00000 0.00002 0.00002 -0.59948 D56 2.71132 0.00001 0.00000 -0.00002 -0.00002 2.71130 D57 2.94923 0.00000 0.00000 -0.00018 -0.00018 2.94905 D58 -0.02314 0.00000 0.00000 -0.00022 -0.00022 -0.02336 D59 1.19651 -0.00003 0.00000 -0.00001 -0.00001 1.19650 D60 -1.77586 -0.00002 0.00000 -0.00005 -0.00005 -1.77591 D61 1.07171 0.00001 0.00000 -0.00064 -0.00064 1.07107 D62 -0.87118 0.00001 0.00000 -0.00059 -0.00059 -0.87177 D63 -2.97995 0.00001 0.00000 -0.00060 -0.00060 -2.98055 D64 -1.03626 0.00000 0.00000 -0.00058 -0.00058 -1.03684 D65 -2.97916 0.00000 0.00000 -0.00052 -0.00052 -2.97968 D66 1.19526 0.00000 0.00000 -0.00054 -0.00054 1.19473 D67 3.13115 0.00000 0.00000 -0.00071 -0.00071 3.13044 D68 1.18825 0.00000 0.00000 -0.00065 -0.00065 1.18760 D69 -0.92051 0.00000 0.00000 -0.00066 -0.00066 -0.92117 D70 -1.94001 0.00001 0.00000 0.00007 0.00007 -1.93994 D71 0.00941 0.00000 0.00000 0.00018 0.00018 0.00959 D72 2.68093 0.00000 0.00000 0.00022 0.00022 2.68116 D73 1.20414 0.00001 0.00000 0.00030 0.00030 1.20444 D74 -3.12963 0.00000 0.00000 0.00042 0.00042 -3.12921 D75 -0.45810 0.00000 0.00000 0.00046 0.00046 -0.45764 D76 -0.01596 0.00000 0.00000 -0.00023 -0.00023 -0.01619 D77 3.12361 0.00000 0.00000 -0.00041 -0.00041 3.12320 D78 -0.00001 -0.00001 0.00000 0.00068 0.00068 0.00066 D79 1.85317 -0.00001 0.00000 0.00033 0.00033 1.85350 D80 -1.79177 -0.00001 0.00000 0.00063 0.00063 -1.79114 D81 -1.85255 0.00000 0.00000 0.00028 0.00028 -1.85227 D82 0.00064 0.00000 0.00000 -0.00007 -0.00007 0.00057 D83 2.63888 -0.00001 0.00000 0.00024 0.00024 2.63911 D84 1.79275 0.00000 0.00000 0.00023 0.00023 1.79298 D85 -2.63725 -0.00001 0.00000 -0.00012 -0.00012 -2.63737 D86 0.00099 -0.00001 0.00000 0.00018 0.00018 0.00118 D87 1.76065 0.00000 0.00000 0.00024 0.00024 1.76089 D88 -1.94578 0.00000 0.00000 0.00028 0.00028 -1.94550 D89 1.93826 0.00001 0.00000 -0.00016 -0.00016 1.93810 D90 -1.20637 0.00001 0.00000 -0.00017 -0.00017 -1.20654 D91 -0.01048 0.00000 0.00000 -0.00007 -0.00007 -0.01055 D92 3.12808 0.00000 0.00000 -0.00009 -0.00009 3.12799 D93 -2.68236 0.00001 0.00000 -0.00035 -0.00035 -2.68271 D94 0.45619 0.00000 0.00000 -0.00036 -0.00036 0.45583 D95 0.01636 0.00000 0.00000 0.00019 0.00019 0.01655 D96 -3.12283 0.00000 0.00000 0.00020 0.00020 -3.12264 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001808 0.001800 NO RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-6.940372D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603582 1.170288 0.410599 2 6 0 -0.261984 1.140284 0.031671 3 6 0 0.600952 2.329369 0.278408 4 6 0 -0.143810 3.652607 0.173120 5 6 0 -1.589135 3.496957 -0.152812 6 6 0 -2.287253 2.384585 0.315708 7 1 0 -0.078629 4.192959 1.159015 8 1 0 0.356213 4.316464 -0.583655 9 1 0 1.025339 2.225722 1.316388 10 1 0 1.479087 2.325047 -0.423203 11 1 0 0.265311 0.179177 -0.083168 12 1 0 -2.149463 0.239497 0.621543 13 1 0 -3.377748 2.421078 0.451227 14 1 0 -2.125193 4.423630 -0.415253 15 6 0 0.630756 1.685866 -2.595747 16 6 0 -0.739094 1.455747 -2.061604 17 6 0 -1.430097 2.681172 -2.158136 18 6 0 -0.486662 3.666688 -2.752514 19 8 0 0.750210 3.033774 -2.990617 20 8 0 1.619782 0.989215 -2.757719 21 8 0 -0.555566 4.844930 -3.063448 22 1 0 -1.188441 0.460658 -2.101581 23 1 0 -2.508563 2.801756 -2.284952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394407 0.000000 3 C 2.494176 1.489786 0.000000 4 C 2.889505 2.519076 1.522076 0.000000 5 C 2.393957 2.710954 2.519066 1.489773 0.000000 6 C 1.396756 2.393883 2.888974 2.494505 1.394364 7 H 3.467297 3.259348 2.170315 1.126151 2.118239 8 H 3.837676 3.293769 2.179815 1.124028 2.154437 9 H 2.974158 2.117988 1.126166 2.170247 3.257309 10 H 3.395813 2.154508 1.124010 2.179866 3.295524 11 H 2.172296 1.102250 2.206064 3.506819 3.801511 12 H 1.099480 2.173003 3.471325 3.984100 3.394796 13 H 2.171126 3.394767 3.983508 3.471651 2.172904 14 H 3.396814 3.801533 3.506988 2.206023 1.102251 15 C 3.781032 2.828069 2.945463 3.483483 3.765090 16 C 2.634504 2.170012 2.834536 3.189758 2.921061 17 C 2.985174 2.921315 3.191500 2.834251 2.170743 18 C 4.181484 3.766283 3.486805 2.945689 2.828906 19 O 4.536650 3.707300 3.347385 3.345365 3.706780 20 O 4.523395 3.368170 3.471613 4.335175 4.834405 21 O 5.164333 4.836358 4.339767 3.473694 3.370030 22 H 2.643287 2.423010 3.515445 4.056361 3.630065 23 H 3.278212 3.629649 4.057468 3.515412 2.423773 6 7 8 9 10 6 C 0.000000 7 H 2.976475 0.000000 8 H 3.395427 1.800344 0.000000 9 H 3.464082 2.261312 2.903291 0.000000 10 H 3.838601 2.901550 2.291797 1.800536 0.000000 11 H 3.396838 4.215656 4.168440 2.593211 2.488701 12 H 2.171158 4.495230 4.934833 3.808841 4.313629 13 H 1.099489 3.811130 4.313459 4.491530 4.935859 14 H 2.172158 2.592287 2.489421 4.213696 4.170726 15 C 4.180856 4.570227 3.323241 3.968871 2.418298 16 C 2.985154 4.277959 3.401137 3.888048 2.891431 17 C 2.634878 3.887860 2.888611 4.278892 3.405903 18 C 3.781521 3.967809 2.415905 4.573674 3.330144 19 O 4.536454 4.387497 2.755720 4.390779 2.761372 20 O 5.163132 5.337545 4.170582 4.298914 2.693364 21 O 4.524459 4.299037 2.694436 5.342515 4.178579 22 H 3.279050 5.078704 4.422363 4.438331 3.661776 23 H 2.643188 4.438573 3.660012 5.078378 4.426592 11 12 13 14 15 11 H 0.000000 12 H 2.516225 0.000000 13 H 4.310867 2.509380 0.000000 14 H 4.882640 4.310743 2.515929 0.000000 15 C 2.952409 4.491387 5.088486 4.454791 0.000000 16 C 2.559818 3.266142 3.769440 3.666071 1.488205 17 C 3.666044 3.769069 3.266460 2.560656 2.330076 18 C 4.455738 5.088694 4.491534 2.953056 2.279661 19 O 4.103305 5.409602 5.409411 4.102700 1.409627 20 O 3.105475 5.117490 6.109245 5.595284 1.220545 21 O 5.596888 6.109802 5.117881 3.107114 3.406727 22 H 2.503321 2.896183 3.892703 4.407534 2.248291 23 H 4.406830 3.891252 2.896044 2.504641 3.346211 16 17 18 19 20 16 C 0.000000 17 C 1.410131 0.000000 18 C 2.330094 1.488152 0.000000 19 O 2.360353 2.360316 1.409654 0.000000 20 O 2.503303 3.538924 3.406757 2.233970 0.000000 21 O 3.538918 2.503247 1.220526 2.233974 4.437584 22 H 1.092571 2.234341 3.345868 3.342107 2.931895 23 H 2.234422 1.092570 2.248289 3.342364 4.533437 21 22 23 21 O 0.000000 22 H 4.532942 0.000000 23 H 2.931691 2.693898 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 -2.306793 -0.695519 -0.664890 2 6 0 -1.371785 -1.354482 0.132543 3 6 0 -0.967956 -0.762020 1.438443 4 6 0 -0.964803 0.760052 1.439774 5 6 0 -1.369143 1.356469 0.135850 6 6 0 -2.305505 0.701235 -0.662990 7 1 0 -1.690250 1.130546 2.217384 8 1 0 0.047047 1.142507 1.745267 9 1 0 -1.697156 -1.130752 2.213396 10 1 0 0.041492 -1.149284 1.745753 11 1 0 -1.213883 -2.440337 0.027949 12 1 0 -2.915349 -1.250307 -1.393400 13 1 0 -2.913184 1.259069 -1.389917 14 1 0 -1.209395 2.442297 0.033801 15 6 0 1.423661 -1.140714 -0.238611 16 6 0 0.291470 -0.704342 -1.100281 17 6 0 0.292954 0.705788 -1.099532 18 6 0 1.426488 1.138945 -0.238095 19 8 0 2.077025 -0.001826 0.274319 20 8 0 1.883003 -2.220340 0.097759 21 8 0 1.888887 2.217240 0.098281 22 1 0 -0.067045 -1.345354 -1.909159 23 1 0 -0.065120 1.348543 -1.907220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199565 0.8808814 0.6754648 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 470.5582718724 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000121 0.000004 -0.000034 Ang= -0.01 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) = -0.504196261633E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003741 0.000006381 0.000017008 2 6 -0.000005887 -0.000000183 0.000041891 3 6 -0.000008561 -0.000005585 -0.000031746 4 6 -0.000006701 -0.000004462 -0.000033235 5 6 -0.000000695 0.000011406 0.000008578 6 6 -0.000007166 -0.000001627 0.000017492 7 1 -0.000011259 -0.000013653 0.000009164 8 1 -0.000002052 0.000006548 -0.000002626 9 1 0.000010527 0.000001800 -0.000003313 10 1 -0.000009988 -0.000003939 -0.000015920 11 1 -0.000003602 -0.000001058 -0.000001665 12 1 -0.000001943 -0.000001069 -0.000003436 13 1 -0.000000983 -0.000000903 0.000000839 14 1 0.000002099 -0.000002082 -0.000012100 15 6 0.000013575 0.000000352 -0.000002689 16 6 0.000024812 0.000023519 -0.000009113 17 6 0.000014863 -0.000010006 0.000034653 18 6 0.000001763 -0.000023047 0.000013715 19 8 -0.000000167 -0.000003442 -0.000006453 20 8 -0.000017415 0.000012921 0.000001344 21 8 0.000005263 0.000017698 0.000004575 22 1 0.000000203 -0.000011083 -0.000012958 23 1 0.000007055 0.000001516 -0.000014002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041891 RMS 0.000012757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035712 RMS 0.000008985 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 14 15 16 17 24 25 26 27 28 29 31 32 33 34 35 36 37 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 --- -0.08471 0.00230 0.00388 0.00748 0.00968 Eigenvalues --- 0.01169 0.01278 0.01368 0.01752 0.01885 Eigenvalues --- 0.02064 0.02331 0.02556 0.03006 0.03529 Eigenvalues --- 0.03836 0.03979 0.04043 0.04191 0.04429 Eigenvalues --- 0.04710 0.04768 0.05213 0.06548 0.07584 Eigenvalues --- 0.08738 0.08858 0.09260 0.10421 0.11018 Eigenvalues --- 0.11183 0.11238 0.12263 0.12570 0.15154 Eigenvalues --- 0.15304 0.15620 0.18599 0.20271 0.27181 Eigenvalues --- 0.31908 0.32771 0.37120 0.38314 0.39048 Eigenvalues --- 0.39203 0.39259 0.39914 0.40516 0.40726 Eigenvalues --- 0.41269 0.41547 0.43311 0.45741 0.46740 Eigenvalues --- 0.49442 0.51410 0.53876 0.61874 0.63708 Eigenvalues --- 0.70120 0.95730 1.071211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D56 D75 1 0.55032 0.45749 0.24447 0.13706 0.13610 R21 D85 D55 D5 D46 1 -0.13476 -0.13364 0.13351 -0.12639 -0.12482 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05414 -0.12453 0.00001 -0.08471 2 R2 -0.03771 0.09847 -0.00001 0.00230 3 R3 -0.00629 0.00410 -0.00001 0.00388 4 R4 0.05028 -0.01689 -0.00001 0.00748 5 R5 -0.00301 -0.00542 0.00000 0.00968 6 R6 -0.17720 0.45749 0.00000 0.01169 7 R7 0.17622 0.24447 0.00000 0.01278 8 R8 0.04581 0.01249 0.00000 0.01368 9 R9 -0.00783 0.00696 -0.00001 0.01752 10 R10 -0.00648 0.00206 0.00000 0.01885 11 R11 0.05069 -0.01953 0.00000 0.02064 12 R12 -0.00783 0.00723 0.00000 0.02331 13 R13 -0.00648 0.00293 0.00000 0.02556 14 R14 0.05530 -0.12311 -0.00001 0.03006 15 R15 -0.00302 0.00021 0.00000 0.03529 16 R16 -0.23574 0.55032 0.00000 0.03836 17 R17 -0.00628 0.00284 0.00000 0.03979 18 R18 0.03726 0.02360 0.00000 0.04043 19 R19 -0.00805 -0.00391 0.00000 0.04191 20 R20 -0.06648 -0.05056 0.00000 0.04429 21 R21 0.05068 -0.13476 0.00000 0.04710 22 R22 0.00078 -0.02314 0.00000 0.04768 23 R23 0.03740 0.01869 0.00000 0.05213 24 R24 -0.00024 -0.01594 0.00001 0.06548 25 R25 -0.00792 0.01099 -0.00001 0.07584 26 R26 -0.07324 0.04689 -0.00001 0.08738 27 A1 -0.01688 0.02359 0.00000 0.08858 28 A2 0.00298 0.01530 0.00000 0.09260 29 A3 0.01745 -0.04161 0.00002 0.10421 30 A4 -0.04801 0.02490 -0.00001 0.11018 31 A5 -0.01218 0.01693 0.00000 0.11183 32 A6 0.07572 -0.01605 -0.00001 0.11238 33 A7 0.08573 0.00860 -0.00001 0.12263 34 A8 -0.01094 0.00142 0.00000 0.12570 35 A9 0.07599 -0.05722 0.00001 0.15154 36 A10 0.05695 -0.09283 -0.00001 0.15304 37 A11 0.02797 -0.03643 -0.00002 0.15620 38 A12 0.03019 -0.02066 -0.00002 0.18599 39 A13 -0.02891 0.01728 0.00004 0.20271 40 A14 0.00494 -0.01504 0.00003 0.27181 41 A15 0.00523 0.00675 0.00001 0.31908 42 A16 0.00743 -0.01611 0.00000 0.32771 43 A17 0.01118 0.00863 0.00000 0.37120 44 A18 0.00194 -0.00386 0.00000 0.38314 45 A19 -0.02843 0.00830 0.00000 0.39048 46 A20 0.00758 -0.01627 0.00000 0.39203 47 A21 0.01078 0.02092 0.00000 0.39259 48 A22 0.00438 -0.01716 -0.00002 0.39914 49 A23 0.00545 0.00803 0.00000 0.40516 50 A24 0.00204 -0.00622 0.00002 0.40726 51 A25 -0.04892 0.04250 0.00002 0.41269 52 A26 -0.00969 -0.00307 0.00000 0.41547 53 A27 0.08670 -0.08317 0.00001 0.43311 54 A28 -0.01198 0.01678 0.00002 0.45741 55 A29 0.08041 -0.03842 0.00000 0.46740 56 A30 0.01146 -0.02077 -0.00001 0.49442 57 A31 -0.01573 0.01181 -0.00001 0.51410 58 A32 0.01690 -0.03658 0.00007 0.53876 59 A33 0.00246 0.02478 -0.00003 0.61874 60 A34 -0.00430 -0.00879 0.00003 0.63708 61 A35 -0.00624 -0.01085 -0.00001 0.70120 62 A36 0.01047 0.01958 0.00002 0.95730 63 A37 -0.00117 -0.04451 -0.00002 1.07121 64 A38 -0.00394 -0.01815 0.000001000.00000 65 A39 0.18065 -0.08306 0.000001000.00000 66 A40 -0.00770 0.01874 0.000001000.00000 67 A41 -0.02937 -0.00437 0.000001000.00000 68 A42 -0.06029 0.06006 0.000001000.00000 69 A43 0.00679 -0.00823 0.000001000.00000 70 A44 -0.00964 -0.02884 0.000001000.00000 71 A45 0.18085 -0.05560 0.000001000.00000 72 A46 -0.00960 0.01907 0.000001000.00000 73 A47 -0.06108 0.04206 0.000001000.00000 74 A48 -0.02806 -0.01447 0.000001000.00000 75 A49 -0.00323 -0.01095 0.000001000.00000 76 A50 0.00297 0.02409 0.000001000.00000 77 A51 0.00023 -0.01311 0.000001000.00000 78 A52 0.02481 -0.01686 0.000001000.00000 79 A53 -0.16201 0.11597 0.000001000.00000 80 D1 0.17676 -0.10418 0.000001000.00000 81 D2 -0.02506 0.01732 0.000001000.00000 82 D3 0.05176 -0.03244 0.000001000.00000 83 D4 0.06932 -0.00660 0.000001000.00000 84 D5 0.20216 -0.12639 0.000001000.00000 85 D6 0.00033 -0.00489 0.000001000.00000 86 D7 0.07716 -0.05465 0.000001000.00000 87 D8 0.09471 -0.02881 0.000001000.00000 88 D9 -0.00035 -0.01983 0.000001000.00000 89 D10 0.02385 -0.01720 0.000001000.00000 90 D11 -0.02420 -0.00340 0.000001000.00000 91 D12 0.00000 -0.00078 0.000001000.00000 92 D13 -0.16466 0.10493 0.000001000.00000 93 D14 -0.16987 0.08504 0.000001000.00000 94 D15 -0.16210 0.07560 0.000001000.00000 95 D16 0.02789 -0.01434 0.000001000.00000 96 D17 0.02269 -0.03423 0.000001000.00000 97 D18 0.03046 -0.04366 0.000001000.00000 98 D19 -0.04206 0.05801 0.000001000.00000 99 D20 -0.04726 0.03812 0.000001000.00000 100 D21 -0.03949 0.02868 0.000001000.00000 101 D22 -0.03873 0.06829 0.000001000.00000 102 D23 -0.04393 0.04840 0.000001000.00000 103 D24 -0.03616 0.03897 0.000001000.00000 104 D25 -0.02979 -0.00293 0.000001000.00000 105 D26 -0.01971 0.00009 0.000001000.00000 106 D27 -0.02504 -0.02750 0.000001000.00000 107 D28 -0.00996 -0.01574 0.000001000.00000 108 D29 0.00011 -0.01271 0.000001000.00000 109 D30 -0.00522 -0.04030 0.000001000.00000 110 D31 -0.02445 0.00639 0.000001000.00000 111 D32 -0.01437 0.00942 0.000001000.00000 112 D33 -0.01970 -0.01817 0.000001000.00000 113 D34 0.01157 -0.02811 0.000001000.00000 114 D35 -0.01214 -0.03790 0.000001000.00000 115 D36 -0.03100 -0.00768 0.000001000.00000 116 D37 -0.00002 0.01070 0.000001000.00000 117 D38 -0.00758 -0.01706 0.000001000.00000 118 D39 0.00538 -0.02209 0.000001000.00000 119 D40 0.00724 0.02984 0.000001000.00000 120 D41 -0.00033 0.00209 0.000001000.00000 121 D42 0.01263 -0.00295 0.000001000.00000 122 D43 -0.00574 0.03892 0.000001000.00000 123 D44 -0.01331 0.01117 0.000001000.00000 124 D45 -0.00035 0.00613 0.000001000.00000 125 D46 0.16379 -0.12482 0.000001000.00000 126 D47 -0.02778 0.02925 0.000001000.00000 127 D48 0.02931 -0.04039 0.000001000.00000 128 D49 0.16891 -0.09769 0.000001000.00000 129 D50 -0.02266 0.05638 0.000001000.00000 130 D51 0.03443 -0.01326 0.000001000.00000 131 D52 0.16122 -0.08496 0.000001000.00000 132 D53 -0.03035 0.06911 0.000001000.00000 133 D54 0.02675 -0.00052 0.000001000.00000 134 D55 -0.17577 0.13351 0.000001000.00000 135 D56 -0.20151 0.13706 0.000001000.00000 136 D57 0.02478 -0.02371 0.000001000.00000 137 D58 -0.00096 -0.02016 0.000001000.00000 138 D59 -0.03558 0.02131 0.000001000.00000 139 D60 -0.06131 0.02486 0.000001000.00000 140 D61 -0.01082 0.03208 0.000001000.00000 141 D62 0.00147 0.02537 0.000001000.00000 142 D63 -0.00392 0.05352 0.000001000.00000 143 D64 0.00728 0.01038 0.000001000.00000 144 D65 0.01957 0.00368 0.000001000.00000 145 D66 0.01418 0.03182 0.000001000.00000 146 D67 0.00312 0.00319 0.000001000.00000 147 D68 0.01541 -0.00351 0.000001000.00000 148 D69 0.01003 0.02463 0.000001000.00000 149 D70 0.00662 -0.01770 0.000001000.00000 150 D71 -0.00047 -0.04939 0.000001000.00000 151 D72 -0.19944 0.10828 0.000001000.00000 152 D73 0.03694 0.01012 0.000001000.00000 153 D74 0.02986 -0.02158 0.000001000.00000 154 D75 -0.16912 0.13610 0.000001000.00000 155 D76 -0.00088 0.06793 0.000001000.00000 156 D77 -0.02484 0.04592 0.000001000.00000 157 D78 0.00716 -0.00986 0.000001000.00000 158 D79 -0.00490 -0.03775 0.000001000.00000 159 D80 -0.20884 0.05026 0.000001000.00000 160 D81 0.01329 0.03985 0.000001000.00000 161 D82 0.00124 0.01196 0.000001000.00000 162 D83 -0.20271 0.09998 0.000001000.00000 163 D84 0.21452 -0.10575 0.000001000.00000 164 D85 0.20246 -0.13364 0.000001000.00000 165 D86 -0.00148 -0.04563 0.000001000.00000 166 D87 0.10329 -0.10183 0.000001000.00000 167 D88 -0.11866 0.07084 0.000001000.00000 168 D89 -0.00096 0.01464 0.000001000.00000 169 D90 -0.01684 0.02919 0.000001000.00000 170 D91 -0.00163 0.02923 0.000001000.00000 171 D92 -0.01751 0.04378 0.000001000.00000 172 D93 0.20051 -0.07170 0.000001000.00000 173 D94 0.18464 -0.05716 0.000001000.00000 174 D95 0.00166 -0.06046 0.000001000.00000 175 D96 0.01419 -0.07202 0.000001000.00000 RFO step: Lambda0=1.001010531D-09 Lambda=-1.16541499D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041761 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63505 0.00002 0.00000 -0.00001 -0.00001 2.63504 R2 2.63949 0.00001 0.00000 -0.00005 -0.00005 2.63944 R3 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R4 2.81529 -0.00002 0.00000 0.00000 0.00000 2.81529 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 4.10073 -0.00001 0.00000 0.00002 0.00002 4.10075 R7 4.57883 0.00001 0.00000 -0.00030 -0.00030 4.57853 R8 2.87631 -0.00001 0.00000 0.00000 0.00000 2.87631 R9 2.12815 0.00000 0.00000 0.00000 0.00000 2.12814 R10 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 R11 2.81526 -0.00003 0.00000 0.00001 0.00001 2.81527 R12 2.12812 0.00000 0.00000 0.00000 0.00000 2.12812 R13 2.12410 0.00000 0.00000 0.00000 0.00000 2.12411 R14 2.63497 0.00001 0.00000 0.00013 0.00013 2.63509 R15 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R16 4.10211 -0.00002 0.00000 -0.00032 -0.00032 4.10179 R17 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R18 2.81230 0.00000 0.00000 0.00002 0.00002 2.81232 R19 2.66381 -0.00001 0.00000 0.00000 0.00000 2.66381 R20 2.30650 -0.00002 0.00000 -0.00003 -0.00003 2.30647 R21 2.66476 -0.00002 0.00000 0.00001 0.00001 2.66478 R22 2.06466 0.00002 0.00000 0.00000 0.00000 2.06466 R23 2.81220 0.00000 0.00000 0.00001 0.00001 2.81221 R24 2.06466 -0.00001 0.00000 0.00000 0.00000 2.06466 R25 2.66386 0.00000 0.00000 -0.00003 -0.00003 2.66383 R26 2.30646 0.00002 0.00000 0.00005 0.00005 2.30650 A1 2.06142 0.00000 0.00000 0.00004 0.00004 2.06146 A2 2.10785 0.00000 0.00000 -0.00002 -0.00002 2.10783 A3 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A4 2.08877 0.00000 0.00000 0.00009 0.00009 2.08885 A5 2.10289 0.00000 0.00000 -0.00010 -0.00010 2.10279 A6 1.61829 0.00002 0.00000 0.00030 0.00030 1.61858 A7 1.44790 0.00002 0.00000 0.00061 0.00061 1.44851 A8 2.02207 0.00000 0.00000 0.00001 0.00001 2.02208 A9 1.74273 -0.00003 0.00000 -0.00036 -0.00036 1.74237 A10 2.20330 -0.00003 0.00000 -0.00041 -0.00041 2.20289 A11 1.70261 0.00000 0.00000 0.00006 0.00006 1.70268 A12 1.41680 0.00000 0.00000 -0.00027 -0.00027 1.41653 A13 1.98123 0.00000 0.00000 -0.00005 -0.00005 1.98119 A14 1.87284 0.00000 0.00000 0.00007 0.00007 1.87291 A15 1.92419 -0.00001 0.00000 0.00003 0.00003 1.92421 A16 1.90515 -0.00001 0.00000 0.00005 0.00005 1.90521 A17 1.92031 0.00001 0.00000 -0.00003 -0.00003 1.92027 A18 1.85518 0.00000 0.00000 -0.00007 -0.00007 1.85510 A19 1.98124 0.00001 0.00000 0.00002 0.00002 1.98126 A20 1.90526 -0.00001 0.00000 -0.00001 -0.00001 1.90525 A21 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A22 1.87320 0.00000 0.00000 -0.00005 -0.00005 1.87315 A23 1.92409 -0.00001 0.00000 0.00001 0.00001 1.92409 A24 1.85489 0.00001 0.00000 0.00003 0.00003 1.85492 A25 2.08929 0.00000 0.00000 -0.00003 -0.00003 2.08925 A26 2.02203 0.00000 0.00000 -0.00001 -0.00001 2.02202 A27 1.74192 -0.00004 0.00000 0.00017 0.00017 1.74209 A28 2.10273 0.00000 0.00000 0.00002 0.00002 2.10275 A29 1.61809 0.00002 0.00000 -0.00013 -0.00013 1.61796 A30 1.70280 0.00000 0.00000 0.00001 0.00001 1.70281 A31 2.06158 -0.00001 0.00000 -0.00006 -0.00006 2.06152 A32 2.10128 0.00000 0.00000 0.00004 0.00004 2.10132 A33 2.10774 0.00000 0.00000 0.00002 0.00002 2.10776 A34 1.90329 0.00000 0.00000 0.00002 0.00002 1.90331 A35 2.35356 0.00000 0.00000 -0.00001 -0.00001 2.35355 A36 2.02633 0.00000 0.00000 -0.00001 -0.00001 2.02632 A37 1.73790 0.00000 0.00000 0.00050 0.00050 1.73840 A38 1.87560 0.00000 0.00000 -0.00016 -0.00016 1.87544 A39 1.56411 0.00000 0.00000 -0.00017 -0.00017 1.56394 A40 1.86723 0.00000 0.00000 -0.00002 -0.00002 1.86721 A41 2.10165 0.00000 0.00000 -0.00021 -0.00021 2.10143 A42 2.19869 0.00000 0.00000 0.00016 0.00016 2.19885 A43 1.87470 0.00001 0.00000 0.00016 0.00016 1.87486 A44 1.73812 -0.00001 0.00000 -0.00042 -0.00042 1.73770 A45 1.56423 0.00000 0.00000 0.00022 0.00022 1.56445 A46 1.86730 0.00000 0.00000 -0.00001 -0.00001 1.86729 A47 2.19883 0.00000 0.00000 0.00001 0.00001 2.19885 A48 2.10172 0.00000 0.00000 -0.00001 -0.00001 2.10171 A49 1.90327 0.00000 0.00000 0.00003 0.00003 1.90330 A50 2.35358 0.00000 0.00000 0.00003 0.00003 2.35362 A51 2.02632 0.00000 0.00000 -0.00006 -0.00006 2.02626 A52 1.88353 0.00000 0.00000 -0.00002 -0.00002 1.88350 A53 1.10970 -0.00001 0.00000 0.00014 0.00014 1.10984 D1 0.60017 -0.00001 0.00000 0.00000 0.00000 0.60017 D2 -2.94924 0.00000 0.00000 -0.00001 -0.00001 -2.94925 D3 -1.19677 0.00001 0.00000 0.00023 0.00023 -1.19655 D4 -1.63326 0.00001 0.00000 0.00008 0.00008 -1.63318 D5 -2.71047 -0.00002 0.00000 0.00007 0.00007 -2.71040 D6 0.02331 0.00000 0.00000 0.00006 0.00006 0.02337 D7 1.77578 0.00001 0.00000 0.00030 0.00030 1.77607 D8 1.33929 0.00001 0.00000 0.00015 0.00015 1.33944 D9 0.00031 0.00000 0.00000 -0.00014 -0.00014 0.00017 D10 2.97337 0.00000 0.00000 -0.00014 -0.00014 2.97323 D11 -2.97289 0.00001 0.00000 -0.00021 -0.00021 -2.97310 D12 0.00017 0.00000 0.00000 -0.00021 -0.00021 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0.00000 -0.00067 -0.00067 -1.18906 D32 -3.13134 0.00000 0.00000 -0.00080 -0.00080 -3.13214 D33 0.92027 0.00000 0.00000 -0.00087 -0.00087 0.91940 D34 1.92900 0.00001 0.00000 -0.00063 -0.00063 1.92837 D35 -0.19803 0.00000 0.00000 -0.00110 -0.00110 -0.19913 D36 -2.21711 0.00000 0.00000 -0.00083 -0.00083 -2.21795 D37 0.00228 0.00000 0.00000 -0.00044 -0.00044 0.00184 D38 2.09099 -0.00001 0.00000 -0.00050 -0.00050 2.09049 D39 -2.16308 0.00000 0.00000 -0.00047 -0.00047 -2.16355 D40 -2.08589 0.00000 0.00000 -0.00054 -0.00054 -2.08643 D41 0.00282 -0.00001 0.00000 -0.00060 -0.00060 0.00222 D42 2.03193 0.00000 0.00000 -0.00056 -0.00056 2.03136 D43 2.16784 0.00000 0.00000 -0.00046 -0.00046 2.16738 D44 -2.02663 -0.00001 0.00000 -0.00052 -0.00052 -2.02715 D45 0.00248 0.00000 0.00000 -0.00049 -0.00049 0.00199 D46 0.57225 0.00000 0.00000 0.00031 0.00031 0.57255 D47 -2.95811 0.00000 0.00000 0.00027 0.00027 -2.95785 D48 -1.15300 -0.00001 0.00000 0.00037 0.00037 -1.15264 D49 -1.53462 0.00000 0.00000 0.00034 0.00034 -1.53428 D50 1.21820 0.00001 0.00000 0.00030 0.00030 1.21850 D51 3.02331 0.00000 0.00000 0.00040 0.00040 3.02371 D52 2.73551 0.00000 0.00000 0.00033 0.00033 2.73584 D53 -0.79485 0.00001 0.00000 0.00029 0.00029 -0.79456 D54 1.01026 0.00000 0.00000 0.00039 0.00039 1.01065 D55 -0.59948 0.00001 0.00000 0.00001 0.00001 -0.59947 D56 2.71130 0.00001 0.00000 0.00001 0.00001 2.71131 D57 2.94905 0.00000 0.00000 0.00006 0.00006 2.94911 D58 -0.02336 0.00000 0.00000 0.00006 0.00006 -0.02330 D59 1.19650 -0.00002 0.00000 0.00012 0.00012 1.19662 D60 -1.77591 -0.00002 0.00000 0.00013 0.00013 -1.77578 D61 1.07107 0.00001 0.00000 -0.00075 -0.00075 1.07031 D62 -0.87177 0.00001 0.00000 -0.00062 -0.00062 -0.87239 D63 -2.98055 0.00001 0.00000 -0.00062 -0.00062 -2.98116 D64 -1.03684 0.00001 0.00000 -0.00072 -0.00072 -1.03756 D65 -2.97968 0.00001 0.00000 -0.00058 -0.00058 -2.98026 D66 1.19473 0.00001 0.00000 -0.00058 -0.00058 1.19415 D67 3.13044 0.00000 0.00000 -0.00072 -0.00072 3.12972 D68 1.18760 0.00000 0.00000 -0.00058 -0.00058 1.18702 D69 -0.92117 0.00000 0.00000 -0.00058 -0.00058 -0.92175 D70 -1.93994 0.00001 0.00000 0.00010 0.00010 -1.93984 D71 0.00959 0.00000 0.00000 0.00013 0.00013 0.00971 D72 2.68116 0.00000 0.00000 0.00005 0.00005 2.68121 D73 1.20444 0.00000 0.00000 0.00025 0.00025 1.20469 D74 -3.12921 0.00000 0.00000 0.00027 0.00027 -3.12894 D75 -0.45764 0.00000 0.00000 0.00020 0.00020 -0.45745 D76 -0.01619 0.00000 0.00000 -0.00012 -0.00012 -0.01631 D77 3.12320 0.00000 0.00000 -0.00023 -0.00023 3.12296 D78 0.00066 0.00000 0.00000 0.00082 0.00082 0.00148 D79 1.85350 -0.00001 0.00000 0.00041 0.00041 1.85391 D80 -1.79114 -0.00001 0.00000 0.00039 0.00039 -1.79075 D81 -1.85227 0.00000 0.00000 0.00033 0.00033 -1.85194 D82 0.00057 0.00000 0.00000 -0.00008 -0.00008 0.00049 D83 2.63911 0.00000 0.00000 -0.00010 -0.00010 2.63901 D84 1.79298 0.00000 0.00000 0.00054 0.00054 1.79353 D85 -2.63737 -0.00001 0.00000 0.00013 0.00013 -2.63723 D86 0.00118 -0.00001 0.00000 0.00011 0.00011 0.00129 D87 1.76089 0.00000 0.00000 0.00046 0.00046 1.76135 D88 -1.94550 0.00000 0.00000 0.00029 0.00029 -1.94521 D89 1.93810 0.00001 0.00000 0.00002 0.00002 1.93812 D90 -1.20654 0.00001 0.00000 0.00009 0.00009 -1.20645 D91 -0.01055 0.00000 0.00000 0.00001 0.00001 -0.01054 D92 3.12799 0.00000 0.00000 0.00008 0.00008 3.12807 D93 -2.68271 0.00000 0.00000 0.00002 0.00002 -2.68269 D94 0.45583 0.00000 0.00000 0.00009 0.00009 0.45593 D95 0.01655 0.00000 0.00000 0.00007 0.00007 0.01662 D96 -3.12264 0.00000 0.00000 0.00001 0.00001 -3.12262 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001873 0.001800 NO RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-5.777417D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603914 1.170516 0.410791 2 6 0 -0.262319 1.140162 0.031901 3 6 0 0.600940 2.329082 0.278303 4 6 0 -0.143621 3.652439 0.173074 5 6 0 -1.588939 3.497068 -0.153054 6 6 0 -2.287383 2.384874 0.315598 7 1 0 -0.078531 4.192634 1.159063 8 1 0 0.356608 4.316319 -0.583546 9 1 0 1.025688 2.225459 1.316135 10 1 0 1.478870 2.324562 -0.423565 11 1 0 0.264706 0.178872 -0.082645 12 1 0 -2.149939 0.239870 0.622020 13 1 0 -3.377888 2.421592 0.450955 14 1 0 -2.124743 4.423828 -0.415706 15 6 0 0.631054 1.686337 -2.595801 16 6 0 -0.738671 1.455652 -2.061554 17 6 0 -1.430159 2.680817 -2.158026 18 6 0 -0.487094 3.666723 -2.752362 19 8 0 0.750015 3.034333 -2.990516 20 8 0 1.620255 0.990030 -2.758067 21 8 0 -0.556391 4.844993 -3.063197 22 1 0 -1.187449 0.460315 -2.101676 23 1 0 -2.508666 2.800995 -2.284853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394401 0.000000 3 C 2.494235 1.489785 0.000000 4 C 2.889448 2.519039 1.522077 0.000000 5 C 2.393949 2.710929 2.519093 1.489779 0.000000 6 C 1.396731 2.393882 2.889102 2.494543 1.394430 7 H 3.466973 3.259119 2.170310 1.126153 2.118206 8 H 3.837764 3.293907 2.179815 1.124029 2.154449 9 H 2.974451 2.118039 1.126164 2.170287 3.257573 10 H 3.395811 2.154529 1.124011 2.179843 3.295360 11 H 2.172228 1.102250 2.206069 3.506821 3.801497 12 H 1.099483 2.172987 3.471351 3.984029 3.394819 13 H 2.171127 3.394766 3.983646 3.471697 2.172974 14 H 3.396823 3.801505 3.506987 2.206024 1.102251 15 C 3.781633 2.828647 2.945251 3.483152 3.764854 16 C 2.634851 2.170023 2.834143 3.189595 2.921079 17 C 2.984966 2.921172 3.191360 2.834300 2.170573 18 C 4.181373 3.766452 3.486837 2.945565 2.828294 19 O 4.536925 3.707791 3.347355 3.344988 3.706214 20 O 4.524323 3.369057 3.471542 4.334890 4.834279 21 O 5.164077 4.836516 4.339914 3.473617 3.369272 22 H 2.643922 2.422852 3.514958 4.056319 3.630453 23 H 3.277734 3.629297 4.057354 3.515651 2.423836 6 7 8 9 10 6 C 0.000000 7 H 2.976316 0.000000 8 H 3.395531 1.800369 0.000000 9 H 3.464524 2.261360 2.903129 0.000000 10 H 3.838575 2.901706 2.291760 1.800486 0.000000 11 H 3.396792 4.215440 4.168671 2.593106 2.488856 12 H 2.171135 4.494829 4.934937 3.809064 4.313635 13 H 1.099487 3.811006 4.313542 4.492047 4.935818 14 H 2.172232 2.592360 2.489343 4.213943 4.170492 15 C 4.181085 4.569906 3.322845 3.968581 2.417589 16 C 2.985434 4.277759 3.401111 3.887718 2.890588 17 C 2.634622 3.887875 2.889012 4.278824 3.405543 18 C 3.781079 3.967714 2.416107 4.573667 3.330122 19 O 4.536295 4.387158 2.755316 4.390617 2.761204 20 O 5.163588 5.337270 4.170077 4.298711 2.692743 21 O 4.523802 4.299000 2.694761 5.342611 4.178818 22 H 3.279786 5.078614 4.422398 4.437921 3.660702 23 H 2.642815 4.438781 3.660662 5.078388 4.426266 11 12 13 14 15 11 H 0.000000 12 H 2.516105 0.000000 13 H 4.310802 2.509389 0.000000 14 H 4.882627 4.310802 2.516034 0.000000 15 C 2.953407 4.492277 5.088707 4.454334 0.000000 16 C 2.559885 3.266707 3.769776 3.666072 1.488214 17 C 3.665992 3.768946 3.266134 2.560511 2.330072 18 C 4.456198 5.088696 4.490911 2.952129 2.279626 19 O 4.104253 5.410099 5.409137 4.101778 1.409626 20 O 3.106987 5.118797 6.109716 5.594876 1.220530 21 O 5.597373 6.109614 5.116931 3.105852 3.406698 22 H 2.502889 2.897154 3.893656 4.407999 2.248164 23 H 4.406455 3.890753 2.895538 2.504934 3.346191 16 17 18 19 20 16 C 0.000000 17 C 1.410138 0.000000 18 C 2.330095 1.488160 0.000000 19 O 2.360379 2.360333 1.409636 0.000000 20 O 2.503291 3.538903 3.406705 2.233948 0.000000 21 O 3.538947 2.503291 1.220550 2.233936 4.437526 22 H 1.092570 2.234437 3.345885 3.342061 2.931664 23 H 2.234434 1.092569 2.248289 3.342366 4.533378 21 22 23 21 O 0.000000 22 H 4.533008 0.000000 23 H 2.931745 2.694059 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 -2.307114 -0.695086 -0.664981 2 6 0 -1.372159 -1.354579 0.132064 3 6 0 -0.967823 -0.762754 1.438095 4 6 0 -0.964587 0.759318 1.440069 5 6 0 -1.368784 1.356344 0.136372 6 6 0 -2.305441 0.701642 -0.662674 7 1 0 -1.690128 1.129514 2.217737 8 1 0 0.047252 1.141586 1.745833 9 1 0 -1.696675 -1.131832 2.213208 10 1 0 0.041734 -1.150167 1.744862 11 1 0 -1.214690 -2.440455 0.027025 12 1 0 -2.916013 -1.249491 -1.393499 13 1 0 -2.912985 1.259893 -1.389393 14 1 0 -1.208714 2.442163 0.034729 15 6 0 1.423912 -1.140524 -0.238627 16 6 0 0.291525 -0.704465 -1.100214 17 6 0 0.292706 0.705673 -1.099536 18 6 0 1.426175 1.139101 -0.238137 19 8 0 2.076984 -0.001475 0.274315 20 8 0 1.883664 -2.220013 0.097564 21 8 0 1.888351 2.217511 0.098266 22 1 0 -0.066716 -1.345739 -1.909003 23 1 0 -0.065504 1.348319 -1.907247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200007 0.8808820 0.6754619 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 470.5601363158 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: "H:\3rdyrdielsalder\mam_da_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 -0.000026 -0.000038 Ang= -0.01 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) = -0.504196927040E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026491 0.000004349 0.000021097 2 6 0.000028079 0.000000320 0.000010941 3 6 -0.000012531 -0.000002354 -0.000025297 4 6 -0.000012617 -0.000003425 -0.000021003 5 6 -0.000022289 -0.000035839 -0.000001863 6 6 0.000023205 0.000034098 0.000007094 7 1 -0.000008117 -0.000011377 0.000007647 8 1 -0.000003817 0.000004606 -0.000003170 9 1 0.000003283 0.000003708 -0.000000565 10 1 -0.000006587 -0.000006978 -0.000011627 11 1 0.000001442 -0.000000008 -0.000002989 12 1 -0.000001885 -0.000001750 -0.000006162 13 1 0.000001368 0.000002402 0.000003805 14 1 -0.000000559 -0.000003354 -0.000009140 15 6 -0.000010092 0.000008836 -0.000000011 16 6 0.000030821 -0.000000356 0.000016701 17 6 0.000020803 0.000023934 0.000039525 18 6 0.000000367 0.000030183 -0.000006089 19 8 -0.000001320 -0.000009634 -0.000007673 20 8 0.000012313 -0.000007260 0.000000982 21 8 -0.000002734 -0.000023304 0.000017936 22 1 -0.000017163 -0.000005878 -0.000013248 23 1 0.000004520 -0.000000920 -0.000016890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039525 RMS 0.000014604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030811 RMS 0.000008658 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08504 0.00314 0.00332 0.00674 0.01044 Eigenvalues --- 0.01200 0.01306 0.01372 0.01721 0.01849 Eigenvalues --- 0.02034 0.02334 0.02546 0.02998 0.03530 Eigenvalues --- 0.03841 0.03974 0.04047 0.04188 0.04426 Eigenvalues --- 0.04719 0.04763 0.05211 0.06490 0.07547 Eigenvalues --- 0.08729 0.08851 0.09255 0.10349 0.10971 Eigenvalues --- 0.11180 0.11234 0.12235 0.12569 0.15130 Eigenvalues --- 0.15249 0.15503 0.18445 0.20040 0.26927 Eigenvalues --- 0.31887 0.32773 0.37156 0.38335 0.39048 Eigenvalues --- 0.39202 0.39300 0.39834 0.40525 0.40666 Eigenvalues --- 0.41201 0.41547 0.43366 0.45867 0.46747 Eigenvalues --- 0.49442 0.51390 0.53474 0.61671 0.63614 Eigenvalues --- 0.70159 0.96110 1.073201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D56 R21 1 0.54700 0.46304 0.25392 0.13723 -0.13595 D75 D85 D55 D46 D5 1 0.13427 -0.13396 0.13206 -0.12571 -0.12545 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05415 -0.12492 -0.00001 -0.08504 2 R2 -0.03771 0.09896 -0.00001 0.00314 3 R3 -0.00629 0.00414 0.00000 0.00332 4 R4 0.05028 -0.01662 0.00000 0.00674 5 R5 -0.00301 -0.00564 0.00000 0.01044 6 R6 -0.17721 0.46304 0.00000 0.01200 7 R7 0.17623 0.25392 0.00000 0.01306 8 R8 0.04581 0.01252 0.00000 0.01372 9 R9 -0.00783 0.00697 0.00000 0.01721 10 R10 -0.00648 0.00208 0.00000 0.01849 11 R11 0.05069 -0.01960 0.00000 0.02034 12 R12 -0.00783 0.00722 0.00000 0.02334 13 R13 -0.00648 0.00304 0.00000 0.02546 14 R14 0.05527 -0.12270 0.00000 0.02998 15 R15 -0.00302 0.00021 0.00000 0.03530 16 R16 -0.23573 0.54700 0.00000 0.03841 17 R17 -0.00628 0.00284 0.00000 0.03974 18 R18 0.03726 0.02313 0.00000 0.04047 19 R19 -0.00805 -0.00405 0.00000 0.04188 20 R20 -0.06648 -0.05016 0.00000 0.04426 21 R21 0.05068 -0.13595 -0.00001 0.04719 22 R22 0.00078 -0.02300 0.00000 0.04763 23 R23 0.03740 0.01921 0.00000 0.05211 24 R24 -0.00024 -0.01591 0.00001 0.06490 25 R25 -0.00792 0.01127 -0.00001 0.07547 26 R26 -0.07324 0.04659 -0.00001 0.08729 27 A1 -0.01687 0.02391 -0.00001 0.08851 28 A2 0.00298 0.01529 0.00000 0.09255 29 A3 0.01745 -0.04194 0.00002 0.10349 30 A4 -0.04802 0.02365 -0.00001 0.10971 31 A5 -0.01218 0.01832 0.00000 0.11180 32 A6 0.07569 -0.01844 0.00000 0.11234 33 A7 0.08563 0.00502 -0.00001 0.12235 34 A8 -0.01092 0.00140 0.00001 0.12569 35 A9 0.07602 -0.05491 0.00001 0.15130 36 A10 0.05700 -0.09103 0.00000 0.15249 37 A11 0.02797 -0.03655 -0.00002 0.15503 38 A12 0.03025 -0.01830 -0.00003 0.18445 39 A13 -0.02890 0.01745 0.00002 0.20040 40 A14 0.00494 -0.01531 0.00003 0.26927 41 A15 0.00522 0.00669 0.00003 0.31887 42 A16 0.00742 -0.01604 -0.00001 0.32773 43 A17 0.01119 0.00828 0.00000 0.37156 44 A18 0.00195 -0.00339 0.00002 0.38335 45 A19 -0.02843 0.00832 0.00000 0.39048 46 A20 0.00759 -0.01632 0.00000 0.39202 47 A21 0.01077 0.02109 0.00001 0.39300 48 A22 0.00438 -0.01665 -0.00002 0.39834 49 A23 0.00545 0.00778 -0.00001 0.40525 50 A24 0.00204 -0.00664 0.00002 0.40666 51 A25 -0.04892 0.04203 0.00002 0.41201 52 A26 -0.00969 -0.00386 0.00000 0.41547 53 A27 0.08669 -0.08291 -0.00001 0.43366 54 A28 -0.01198 0.01746 -0.00003 0.45867 55 A29 0.08043 -0.03640 -0.00001 0.46747 56 A30 0.01146 -0.02158 -0.00001 0.49442 57 A31 -0.01573 0.01153 -0.00001 0.51390 58 A32 0.01690 -0.03687 0.00005 0.53474 59 A33 0.00246 0.02512 -0.00004 0.61671 60 A34 -0.00430 -0.00899 0.00001 0.63614 61 A35 -0.00624 -0.01163 -0.00001 0.70159 62 A36 0.01047 0.02056 -0.00003 0.96110 63 A37 -0.00120 -0.04912 0.00000 1.07320 64 A38 -0.00393 -0.01801 0.000001000.00000 65 A39 0.18066 -0.08065 0.000001000.00000 66 A40 -0.00771 0.01954 0.000001000.00000 67 A41 -0.02938 -0.00380 0.000001000.00000 68 A42 -0.06029 0.05948 0.000001000.00000 69 A43 0.00677 -0.00807 0.000001000.00000 70 A44 -0.00959 -0.02710 0.000001000.00000 71 A45 0.18083 -0.05146 0.000001000.00000 72 A46 -0.00959 0.01867 0.000001000.00000 73 A47 -0.06112 0.04061 0.000001000.00000 74 A48 -0.02804 -0.01582 0.000001000.00000 75 A49 -0.00324 -0.01097 0.000001000.00000 76 A50 0.00296 0.02514 0.000001000.00000 77 A51 0.00024 -0.01413 0.000001000.00000 78 A52 0.02481 -0.01699 0.000001000.00000 79 A53 -0.16203 0.11458 0.000001000.00000 80 D1 0.17677 -0.10304 0.000001000.00000 81 D2 -0.02505 0.01878 0.000001000.00000 82 D3 0.05175 -0.03234 0.000001000.00000 83 D4 0.06930 -0.00499 0.000001000.00000 84 D5 0.20216 -0.12545 0.000001000.00000 85 D6 0.00034 -0.00363 0.000001000.00000 86 D7 0.07713 -0.05476 0.000001000.00000 87 D8 0.09469 -0.02740 0.000001000.00000 88 D9 -0.00032 -0.01870 0.000001000.00000 89 D10 0.02388 -0.01761 0.000001000.00000 90 D11 -0.02417 -0.00210 0.000001000.00000 91 D12 0.00003 -0.00102 0.000001000.00000 92 D13 -0.16471 0.10156 0.000001000.00000 93 D14 -0.16993 0.08168 0.000001000.00000 94 D15 -0.16215 0.07262 0.000001000.00000 95 D16 0.02786 -0.01836 0.000001000.00000 96 D17 0.02265 -0.03824 0.000001000.00000 97 D18 0.03042 -0.04730 0.000001000.00000 98 D19 -0.04210 0.05287 0.000001000.00000 99 D20 -0.04732 0.03299 0.000001000.00000 100 D21 -0.03954 0.02393 0.000001000.00000 101 D22 -0.03885 0.05990 0.000001000.00000 102 D23 -0.04406 0.04002 0.000001000.00000 103 D24 -0.03629 0.03096 0.000001000.00000 104 D25 -0.02973 0.00066 0.000001000.00000 105 D26 -0.01963 0.00464 0.000001000.00000 106 D27 -0.02492 -0.02332 0.000001000.00000 107 D28 -0.00989 -0.01067 0.000001000.00000 108 D29 0.00021 -0.00669 0.000001000.00000 109 D30 -0.00508 -0.03465 0.000001000.00000 110 D31 -0.02438 0.01093 0.000001000.00000 111 D32 -0.01428 0.01491 0.000001000.00000 112 D33 -0.01957 -0.01305 0.000001000.00000 113 D34 0.01167 -0.02522 0.000001000.00000 114 D35 -0.01201 -0.03107 0.000001000.00000 115 D36 -0.03087 -0.00299 0.000001000.00000 116 D37 0.00005 0.01378 0.000001000.00000 117 D38 -0.00751 -0.01336 0.000001000.00000 118 D39 0.00544 -0.01884 0.000001000.00000 119 D40 0.00731 0.03310 0.000001000.00000 120 D41 -0.00025 0.00596 0.000001000.00000 121 D42 0.01270 0.00048 0.000001000.00000 122 D43 -0.00568 0.04177 0.000001000.00000 123 D44 -0.01324 0.01463 0.000001000.00000 124 D45 -0.00029 0.00915 0.000001000.00000 125 D46 0.16375 -0.12571 0.000001000.00000 126 D47 -0.02781 0.02696 0.000001000.00000 127 D48 0.02928 -0.04370 0.000001000.00000 128 D49 0.16887 -0.09888 0.000001000.00000 129 D50 -0.02270 0.05380 0.000001000.00000 130 D51 0.03439 -0.01687 0.000001000.00000 131 D52 0.16118 -0.08579 0.000001000.00000 132 D53 -0.03039 0.06688 0.000001000.00000 133 D54 0.02671 -0.00378 0.000001000.00000 134 D55 -0.17578 0.13206 0.000001000.00000 135 D56 -0.20151 0.13723 0.000001000.00000 136 D57 0.02478 -0.02335 0.000001000.00000 137 D58 -0.00096 -0.01818 0.000001000.00000 138 D59 -0.03559 0.02129 0.000001000.00000 139 D60 -0.06133 0.02645 0.000001000.00000 140 D61 -0.01074 0.03661 0.000001000.00000 141 D62 0.00153 0.02959 0.000001000.00000 142 D63 -0.00382 0.05813 0.000001000.00000 143 D64 0.00736 0.01489 0.000001000.00000 144 D65 0.01963 0.00787 0.000001000.00000 145 D66 0.01428 0.03641 0.000001000.00000 146 D67 0.00321 0.00674 0.000001000.00000 147 D68 0.01548 -0.00028 0.000001000.00000 148 D69 0.01013 0.02825 0.000001000.00000 149 D70 0.00661 -0.01863 0.000001000.00000 150 D71 -0.00048 -0.05176 0.000001000.00000 151 D72 -0.19941 0.10715 0.000001000.00000 152 D73 0.03690 0.00849 0.000001000.00000 153 D74 0.02981 -0.02464 0.000001000.00000 154 D75 -0.16912 0.13427 0.000001000.00000 155 D76 -0.00086 0.07021 0.000001000.00000 156 D77 -0.02480 0.04875 0.000001000.00000 157 D78 0.00708 -0.01504 0.000001000.00000 158 D79 -0.00492 -0.04108 0.000001000.00000 159 D80 -0.20887 0.04016 0.000001000.00000 160 D81 0.01324 0.03947 0.000001000.00000 161 D82 0.00124 0.01344 0.000001000.00000 162 D83 -0.20270 0.09468 0.000001000.00000 163 D84 0.21448 -0.10793 0.000001000.00000 164 D85 0.20248 -0.13396 0.000001000.00000 165 D86 -0.00147 -0.05273 0.000001000.00000 166 D87 0.10320 -0.10568 0.000001000.00000 167 D88 -0.11872 0.06899 0.000001000.00000 168 D89 -0.00095 0.01525 0.000001000.00000 169 D90 -0.01685 0.03083 0.000001000.00000 170 D91 -0.00163 0.02910 0.000001000.00000 171 D92 -0.01752 0.04468 0.000001000.00000 172 D93 0.20053 -0.06545 0.000001000.00000 173 D94 0.18464 -0.04987 0.000001000.00000 174 D95 0.00165 -0.06182 0.000001000.00000 175 D96 0.01419 -0.07419 0.000001000.00000 RFO step: Lambda0=2.366543649D-09 Lambda=-6.47320535D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019590 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63504 0.00003 0.00000 0.00002 0.00002 2.63505 R2 2.63944 0.00001 0.00000 0.00001 0.00001 2.63945 R3 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R4 2.81529 -0.00003 0.00000 -0.00001 -0.00001 2.81527 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 4.10075 -0.00002 0.00000 0.00022 0.00022 4.10097 R7 4.57853 0.00000 0.00000 0.00014 0.00014 4.57866 R8 2.87631 0.00000 0.00000 0.00000 0.00000 2.87631 R9 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R10 2.12407 0.00000 0.00000 0.00000 0.00000 2.12408 R11 2.81527 -0.00003 0.00000 0.00001 0.00001 2.81528 R12 2.12812 0.00000 0.00000 0.00001 0.00001 2.12813 R13 2.12411 0.00000 0.00000 0.00000 0.00000 2.12410 R14 2.63509 -0.00003 0.00000 -0.00009 -0.00009 2.63500 R15 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R16 4.10179 -0.00003 0.00000 -0.00019 -0.00019 4.10160 R17 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R18 2.81232 0.00000 0.00000 -0.00002 -0.00002 2.81230 R19 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R20 2.30647 0.00001 0.00000 0.00000 0.00000 2.30647 R21 2.66478 0.00000 0.00000 0.00001 0.00001 2.66478 R22 2.06466 0.00002 0.00000 0.00000 0.00000 2.06466 R23 2.81221 -0.00001 0.00000 0.00002 0.00002 2.81223 R24 2.06466 0.00000 0.00000 0.00001 0.00001 2.06466 R25 2.66383 0.00001 0.00000 0.00002 0.00002 2.66384 R26 2.30650 -0.00003 0.00000 -0.00002 -0.00002 2.30649 A1 2.06146 -0.00001 0.00000 0.00001 0.00001 2.06147 A2 2.10783 0.00000 0.00000 -0.00001 -0.00001 2.10782 A3 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A4 2.08885 -0.00001 0.00000 0.00004 0.00004 2.08889 A5 2.10279 0.00000 0.00000 -0.00001 -0.00001 2.10278 A6 1.61858 0.00002 0.00000 0.00003 0.00003 1.61862 A7 1.44851 0.00002 0.00000 0.00002 0.00002 1.44853 A8 2.02208 0.00001 0.00000 0.00003 0.00003 2.02211 A9 1.74237 -0.00003 0.00000 -0.00014 -0.00014 1.74223 A10 2.20289 -0.00002 0.00000 -0.00015 -0.00015 2.20274 A11 1.70268 0.00000 0.00000 -0.00006 -0.00006 1.70262 A12 1.41653 0.00000 0.00000 -0.00003 -0.00003 1.41650 A13 1.98119 0.00000 0.00000 -0.00001 -0.00001 1.98118 A14 1.87291 0.00000 0.00000 0.00003 0.00003 1.87294 A15 1.92421 -0.00001 0.00000 0.00000 0.00000 1.92421 A16 1.90521 -0.00001 0.00000 0.00000 0.00000 1.90520 A17 1.92027 0.00001 0.00000 0.00001 0.00001 1.92028 A18 1.85510 0.00000 0.00000 -0.00002 -0.00002 1.85508 A19 1.98126 0.00001 0.00000 0.00001 0.00001 1.98127 A20 1.90525 -0.00001 0.00000 -0.00001 -0.00001 1.90524 A21 1.92022 0.00000 0.00000 0.00001 0.00001 1.92022 A22 1.87315 0.00000 0.00000 -0.00003 -0.00003 1.87311 A23 1.92409 -0.00001 0.00000 0.00001 0.00001 1.92410 A24 1.85492 0.00001 0.00000 0.00001 0.00001 1.85493 A25 2.08925 0.00000 0.00000 -0.00006 -0.00006 2.08919 A26 2.02202 0.00000 0.00000 -0.00001 -0.00001 2.02201 A27 1.74209 -0.00003 0.00000 0.00005 0.00005 1.74214 A28 2.10275 0.00000 0.00000 0.00004 0.00004 2.10279 A29 1.61796 0.00003 0.00000 0.00007 0.00007 1.61804 A30 1.70281 0.00000 0.00000 -0.00004 -0.00004 1.70277 A31 2.06152 0.00000 0.00000 0.00001 0.00001 2.06152 A32 2.10132 0.00000 0.00000 -0.00001 -0.00001 2.10131 A33 2.10776 0.00000 0.00000 0.00001 0.00001 2.10776 A34 1.90331 0.00000 0.00000 0.00000 0.00000 1.90332 A35 2.35355 0.00000 0.00000 0.00001 0.00001 2.35356 A36 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A37 1.73840 -0.00001 0.00000 0.00000 0.00000 1.73840 A38 1.87544 0.00000 0.00000 -0.00012 -0.00012 1.87533 A39 1.56394 0.00001 0.00000 -0.00003 -0.00003 1.56391 A40 1.86721 0.00000 0.00000 0.00000 0.00000 1.86721 A41 2.10143 0.00000 0.00000 0.00002 0.00002 2.10146 A42 2.19885 -0.00001 0.00000 0.00005 0.00005 2.19890 A43 1.87486 0.00001 0.00000 0.00011 0.00011 1.87498 A44 1.73770 0.00000 0.00000 -0.00006 -0.00006 1.73764 A45 1.56445 0.00000 0.00000 0.00008 0.00008 1.56452 A46 1.86729 0.00000 0.00000 0.00001 0.00001 1.86730 A47 2.19885 0.00000 0.00000 -0.00001 -0.00001 2.19884 A48 2.10171 0.00000 0.00000 -0.00008 -0.00008 2.10163 A49 1.90330 0.00000 0.00000 -0.00003 -0.00003 1.90328 A50 2.35362 -0.00001 0.00000 -0.00004 -0.00004 2.35357 A51 2.02626 0.00001 0.00000 0.00007 0.00007 2.02633 A52 1.88350 0.00000 0.00000 0.00001 0.00001 1.88351 A53 1.10984 -0.00001 0.00000 0.00005 0.00005 1.10988 D1 0.60017 -0.00001 0.00000 -0.00004 -0.00004 0.60013 D2 -2.94925 0.00000 0.00000 0.00014 0.00014 -2.94911 D3 -1.19655 0.00001 0.00000 0.00010 0.00010 -1.19645 D4 -1.63318 0.00001 0.00000 0.00012 0.00012 -1.63306 D5 -2.71040 -0.00001 0.00000 -0.00002 -0.00002 -2.71042 D6 0.02337 0.00000 0.00000 0.00015 0.00015 0.02352 D7 1.77607 0.00001 0.00000 0.00011 0.00011 1.77618 D8 1.33944 0.00001 0.00000 0.00013 0.00013 1.33957 D9 0.00017 0.00000 0.00000 -0.00010 -0.00010 0.00007 D10 2.97323 0.00000 0.00000 -0.00007 -0.00007 2.97315 D11 -2.97310 0.00001 0.00000 -0.00011 -0.00011 -2.97321 D12 -0.00004 0.00000 0.00000 -0.00009 -0.00009 -0.00013 D13 -0.57542 0.00001 0.00000 0.00037 0.00037 -0.57504 D14 1.53116 0.00000 0.00000 0.00038 0.00038 1.53154 D15 -2.73881 0.00000 0.00000 0.00037 0.00037 -2.73844 D16 2.95579 0.00000 0.00000 0.00021 0.00021 2.95600 D17 -1.22082 0.00000 0.00000 0.00022 0.00022 -1.22060 D18 0.79239 0.00000 0.00000 0.00021 0.00021 0.79260 D19 1.15057 0.00001 0.00000 0.00034 0.00034 1.15091 D20 -3.02604 0.00001 0.00000 0.00035 0.00035 -3.02569 D21 -1.01283 0.00001 0.00000 0.00034 0.00034 -1.01249 D22 1.24123 0.00001 0.00000 0.00032 0.00032 1.24155 D23 -2.93538 0.00000 0.00000 0.00033 0.00033 -2.93505 D24 -0.92217 0.00000 0.00000 0.00032 0.00032 -0.92185 D25 2.97809 -0.00001 0.00000 0.00002 0.00002 2.97811 D26 1.03501 -0.00001 0.00000 0.00006 0.00006 1.03507 D27 -1.19664 0.00000 0.00000 0.00004 0.00004 -1.19660 D28 0.87044 0.00000 0.00000 -0.00001 -0.00001 0.87044 D29 -1.07264 0.00000 0.00000 0.00003 0.00003 -1.07260 D30 2.97890 0.00000 0.00000 0.00001 0.00001 2.97891 D31 -1.18906 0.00000 0.00000 0.00001 0.00001 -1.18905 D32 -3.13214 0.00000 0.00000 0.00005 0.00005 -3.13209 D33 0.91940 0.00000 0.00000 0.00003 0.00003 0.91943 D34 1.92837 0.00000 0.00000 0.00005 0.00005 1.92842 D35 -0.19913 0.00001 0.00000 0.00003 0.00003 -0.19910 D36 -2.21795 0.00000 0.00000 0.00005 0.00005 -2.21790 D37 0.00184 0.00000 0.00000 -0.00050 -0.00050 0.00134 D38 2.09049 0.00000 0.00000 -0.00054 -0.00054 2.08995 D39 -2.16355 0.00000 0.00000 -0.00053 -0.00053 -2.16408 D40 -2.08643 0.00000 0.00000 -0.00053 -0.00053 -2.08696 D41 0.00222 0.00000 0.00000 -0.00057 -0.00057 0.00165 D42 2.03136 0.00000 0.00000 -0.00056 -0.00056 2.03081 D43 2.16738 0.00000 0.00000 -0.00051 -0.00051 2.16688 D44 -2.02715 -0.00001 0.00000 -0.00055 -0.00055 -2.02770 D45 0.00199 0.00000 0.00000 -0.00053 -0.00053 0.00146 D46 0.57255 0.00000 0.00000 0.00038 0.00038 0.57294 D47 -2.95785 0.00000 0.00000 0.00031 0.00031 -2.95754 D48 -1.15264 -0.00001 0.00000 0.00028 0.00028 -1.15235 D49 -1.53428 0.00001 0.00000 0.00041 0.00041 -1.53387 D50 1.21850 0.00001 0.00000 0.00034 0.00034 1.21884 D51 3.02371 -0.00001 0.00000 0.00031 0.00031 3.02402 D52 2.73584 0.00001 0.00000 0.00041 0.00041 2.73625 D53 -0.79456 0.00001 0.00000 0.00034 0.00034 -0.79423 D54 1.01065 -0.00001 0.00000 0.00031 0.00031 1.01096 D55 -0.59947 0.00000 0.00000 -0.00006 -0.00006 -0.59953 D56 2.71131 0.00001 0.00000 -0.00008 -0.00008 2.71123 D57 2.94911 0.00000 0.00000 0.00004 0.00004 2.94914 D58 -0.02330 0.00000 0.00000 0.00001 0.00001 -0.02329 D59 1.19662 -0.00002 0.00000 0.00003 0.00003 1.19666 D60 -1.77578 -0.00001 0.00000 0.00001 0.00001 -1.77578 D61 1.07031 0.00001 0.00000 0.00007 0.00007 1.07039 D62 -0.87239 0.00001 0.00000 0.00005 0.00005 -0.87234 D63 -2.98116 0.00001 0.00000 0.00012 0.00012 -2.98104 D64 -1.03756 0.00001 0.00000 0.00011 0.00011 -1.03745 D65 -2.98026 0.00000 0.00000 0.00009 0.00009 -2.98018 D66 1.19415 0.00000 0.00000 0.00016 0.00016 1.19431 D67 3.12972 0.00000 0.00000 0.00006 0.00006 3.12979 D68 1.18702 0.00000 0.00000 0.00004 0.00004 1.18706 D69 -0.92175 0.00000 0.00000 0.00011 0.00011 -0.92164 D70 -1.93984 0.00000 0.00000 0.00028 0.00028 -1.93956 D71 0.00971 0.00000 0.00000 0.00015 0.00015 0.00987 D72 2.68121 0.00000 0.00000 0.00031 0.00031 2.68152 D73 1.20469 0.00000 0.00000 0.00041 0.00041 1.20510 D74 -3.12894 0.00000 0.00000 0.00028 0.00028 -3.12866 D75 -0.45745 0.00000 0.00000 0.00043 0.00043 -0.45701 D76 -0.01631 0.00000 0.00000 -0.00015 -0.00015 -0.01646 D77 3.12296 0.00000 0.00000 -0.00025 -0.00025 3.12271 D78 0.00148 -0.00001 0.00000 -0.00013 -0.00013 0.00136 D79 1.85391 -0.00001 0.00000 -0.00014 -0.00014 1.85377 D80 -1.79075 -0.00001 0.00000 -0.00032 -0.00032 -1.79107 D81 -1.85194 0.00000 0.00000 -0.00008 -0.00008 -1.85202 D82 0.00049 0.00000 0.00000 -0.00009 -0.00009 0.00040 D83 2.63901 0.00000 0.00000 -0.00027 -0.00027 2.63874 D84 1.79353 0.00000 0.00000 -0.00024 -0.00024 1.79329 D85 -2.63723 0.00000 0.00000 -0.00025 -0.00025 -2.63748 D86 0.00129 0.00000 0.00000 -0.00043 -0.00043 0.00086 D87 1.76135 0.00000 0.00000 -0.00001 -0.00001 1.76133 D88 -1.94521 0.00000 0.00000 0.00016 0.00016 -1.94505 D89 1.93812 0.00001 0.00000 0.00011 0.00011 1.93823 D90 -1.20645 0.00001 0.00000 0.00015 0.00015 -1.20630 D91 -0.01054 0.00000 0.00000 0.00000 0.00000 -0.01054 D92 3.12807 0.00000 0.00000 0.00004 0.00004 3.12811 D93 -2.68269 0.00001 0.00000 0.00015 0.00015 -2.68254 D94 0.45593 0.00000 0.00000 0.00019 0.00019 0.45611 D95 0.01662 0.00000 0.00000 0.00009 0.00009 0.01671 D96 -3.12262 0.00000 0.00000 0.00006 0.00006 -3.12256 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000920 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-3.118295D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 1.3952 1.5164 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3967 1.3948 1.3194 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0995 1.07 1.0713 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4898 1.3946 1.5524 -DE/DX = 0.0 ! ! R5 R(2,11) 1.1022 1.07 1.0798 -DE/DX = 0.0 ! ! R6 R(2,16) 2.17 1.7047 1.5529 -DE/DX = 0.0 ! ! R7 R(2,22) 2.4229 1.1322 2.1692 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5221 1.3954 1.5586 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1262 1.07 1.0814 -DE/DX = 0.0 ! ! R10 R(3,10) 1.124 1.07 1.0832 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4898 1.3948 1.5524 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1262 1.07 1.0814 -DE/DX = 0.0 ! ! R13 R(4,8) 1.124 1.07 1.0832 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3944 1.3951 1.5164 -DE/DX = 0.0 ! ! R15 R(5,14) 1.1023 1.07 1.0798 -DE/DX = 0.0 ! ! R16 R(5,17) 2.1706 1.9587 1.5529 -DE/DX = 0.0 ! ! R17 R(6,13) 1.0995 1.07 1.0713 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4882 1.3795 1.5161 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4096 1.3955 1.3841 -DE/DX = 0.0 ! ! R20 R(15,20) 1.2205 1.4501 1.1893 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4101 1.4481 1.5353 -DE/DX = 0.0 ! ! R22 R(16,22) 1.0926 1.07 1.0809 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4882 1.3796 1.5161 -DE/DX = 0.0 ! ! R24 R(17,23) 1.0926 1.07 1.0809 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4096 1.3953 1.3842 -DE/DX = 0.0 ! ! R26 R(18,21) 1.2205 1.48 1.1894 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1129 120.0007 114.7167 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.7698 119.9986 121.0336 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.3977 120.0008 124.2454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6826 120.0083 107.5127 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.4809 119.9939 113.0138 -DE/DX = 0.0 ! ! A6 A(1,2,16) 92.738 83.1948 106.6635 -DE/DX = 0.0 ! ! A7 A(1,2,22) 82.9932 64.7775 95.2861 -DE/DX = 0.0 ! ! A8 A(3,2,11) 115.8567 119.9977 111.0087 -DE/DX = 0.0 ! ! A9 A(3,2,16) 99.8304 79.5537 108.5994 -DE/DX = 0.0 ! ! A10 A(3,2,22) 126.2161 117.5217 136.4773 -DE/DX = 0.0 ! ! A11 A(11,2,16) 97.5561 107.4485 109.8534 -DE/DX = 0.0 ! ! A12 A(11,2,22) 81.161 87.9386 92.241 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5137 119.9926 109.3544 -DE/DX = 0.0 ! ! A14 A(2,3,9) 107.3098 107.1898 108.5462 -DE/DX = 0.0 ! ! A15 A(2,3,10) 110.2493 107.1882 110.1199 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.1603 107.1876 110.318 -DE/DX = 0.0 ! ! A17 A(4,3,10) 110.0235 107.1902 111.1646 -DE/DX = 0.0 ! ! A18 A(9,3,10) 106.2896 107.5465 107.2852 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.5178 119.9949 109.3543 -DE/DX = 0.0 ! ! A20 A(3,4,7) 109.1626 107.1905 110.3169 -DE/DX = 0.0 ! ! A21 A(3,4,8) 110.0203 107.1898 111.1644 -DE/DX = 0.0 ! ! A22 A(5,4,7) 107.3234 107.1906 108.5478 -DE/DX = 0.0 ! ! A23 A(5,4,8) 110.2424 107.1905 110.1203 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.2792 107.5371 107.2846 -DE/DX = 0.0 ! ! A25 A(4,5,6) 119.7055 120.0057 107.5136 -DE/DX = 0.0 ! ! A26 A(4,5,14) 115.8533 119.9945 111.011 -DE/DX = 0.0 ! ! A27 A(4,5,17) 99.8146 74.5004 108.5986 -DE/DX = 0.0 ! ! A28 A(6,5,14) 120.4788 119.9998 113.0118 -DE/DX = 0.0 ! ! A29 A(6,5,17) 92.7024 80.7892 106.6629 -DE/DX = 0.0 ! ! A30 A(14,5,17) 97.564 115.3011 109.8534 -DE/DX = 0.0 ! ! A31 A(1,6,5) 118.1162 119.9977 114.7176 -DE/DX = 0.0 ! ! A32 A(1,6,13) 120.3966 120.006 124.2462 -DE/DX = 0.0 ! ! A33 A(5,6,13) 120.7657 119.9963 121.0319 -DE/DX = 0.0 ! ! A34 A(16,15,19) 109.0519 110.0855 108.8711 -DE/DX = 0.0 ! ! A35 A(16,15,20) 134.8486 125.4962 129.1097 -DE/DX = 0.0 ! ! A36 A(19,15,20) 116.0993 122.3655 122.0087 -DE/DX = 0.0 ! ! A37 A(2,16,15) 99.6029 120.8936 111.3284 -DE/DX = 0.0 ! ! A38 A(2,16,17) 107.455 113.164 109.8049 -DE/DX = 0.0 ! ! A39 A(2,16,22) 89.6073 40.6178 109.593 -DE/DX = 0.0 ! ! A40 A(15,16,17) 106.9833 106.6442 104.724 -DE/DX = 0.0 ! ! A41 A(15,16,22) 120.4032 126.6779 108.7477 -DE/DX = 0.0 ! ! A42 A(17,16,22) 125.9848 126.6779 112.5772 -DE/DX = 0.0 ! ! A43 A(5,17,16) 107.4217 109.5547 109.8049 -DE/DX = 0.0 ! ! A44 A(5,17,18) 99.5628 125.5981 111.33 -DE/DX = 0.0 ! ! A45 A(5,17,23) 89.6362 39.9215 109.5943 -DE/DX = 0.0 ! ! A46 A(16,17,18) 106.9877 106.5872 104.7221 -DE/DX = 0.0 ! ! A47 A(16,17,23) 125.9846 126.7064 112.5777 -DE/DX = 0.0 ! ! A48 A(18,17,23) 120.4192 126.7064 108.7461 -DE/DX = 0.0 ! ! A49 A(17,18,19) 109.0513 110.1239 108.8711 -DE/DX = 0.0 ! ! A50 A(17,18,21) 134.8523 121.502 129.1097 -DE/DX = 0.0 ! ! A51 A(19,18,21) 116.0963 127.6419 122.0086 -DE/DX = 0.0 ! ! A52 A(15,19,18) 107.9167 106.5591 112.8115 -DE/DX = 0.0 ! ! A53 A(2,22,16) 63.5891 101.4111 42.4087 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 34.3872 0.0332 58.1427 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -168.9796 -179.9668 -179.0054 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -68.557 -73.7192 -58.1886 -DE/DX = 0.0 ! ! D4 D(6,1,2,22) -93.5744 -108.4969 -84.3039 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -155.2943 -179.9691 -121.1382 -DE/DX = 0.0 ! ! D6 D(12,1,2,11) 1.3389 0.0309 1.7137 -DE/DX = 0.0 ! ! D7 D(12,1,2,16) 101.7615 106.2785 122.5305 -DE/DX = 0.0 ! ! D8 D(12,1,2,22) 76.7441 71.5009 96.4152 -DE/DX = 0.0 ! ! D9 D(2,1,6,5) 0.0099 0.0142 -0.0016 -DE/DX = 0.0 ! ! D10 D(2,1,6,13) 170.3534 -179.9814 -179.2544 -DE/DX = 0.0 ! ! D11 D(12,1,6,5) -170.3461 -179.9835 179.253 -DE/DX = 0.0 ! ! D12 D(12,1,6,13) -0.0026 0.0208 0.0002 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -32.9689 -0.0569 -54.8612 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 87.7291 122.3345 65.5387 -DE/DX = 0.0 ! ! D15 D(1,2,3,10) -156.9223 -122.4503 -177.2884 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 169.3542 179.9431 -178.9395 -DE/DX = 0.0 ! ! D17 D(11,2,3,9) -69.9478 -57.6655 -58.5395 -DE/DX = 0.0 ! ! D18 D(11,2,3,10) 45.4007 57.5497 58.6334 -DE/DX = 0.0 ! ! D19 D(16,2,3,4) 65.9229 75.7243 60.191 -DE/DX = 0.0 ! ! D20 D(16,2,3,9) -173.3791 -161.8844 -179.409 -DE/DX = 0.0 ! ! D21 D(16,2,3,10) -58.0306 -46.6691 -62.2361 -DE/DX = 0.0 ! ! D22 D(22,2,3,4) 71.1172 75.2308 63.3376 -DE/DX = 0.0 ! ! D23 D(22,2,3,9) -168.1849 -162.3778 -176.2624 -DE/DX = 0.0 ! ! D24 D(22,2,3,10) -52.8363 -47.1626 -59.0895 -DE/DX = 0.0 ! ! D25 D(1,2,16,15) 170.6321 -168.8138 170.6394 -DE/DX = 0.0 ! ! D26 D(1,2,16,17) 59.3019 62.9391 55.1329 -DE/DX = 0.0 ! ! D27 D(1,2,16,22) -68.5623 -57.0014 -69.0147 -DE/DX = 0.0 ! ! D28 D(3,2,16,15) 49.8727 68.8989 55.0356 -DE/DX = 0.0 ! ! D29 D(3,2,16,17) -61.4575 -59.3482 -60.4709 -DE/DX = 0.0 ! ! D30 D(3,2,16,22) 170.6782 -179.2887 175.3815 -DE/DX = 0.0 ! ! D31 D(11,2,16,15) -68.128 -49.4581 -66.5438 -DE/DX = 0.0 ! ! D32 D(11,2,16,17) -179.4582 -177.7052 177.9497 -DE/DX = 0.0 ! ! D33 D(11,2,16,22) 52.6776 62.3543 53.8021 -DE/DX = 0.0 ! ! D34 D(1,2,22,16) 110.4874 112.9949 116.0667 -DE/DX = 0.0 ! ! D35 D(3,2,22,16) -11.4095 0.7887 -6.3626 -DE/DX = 0.0 ! ! D36 D(11,2,22,16) -127.079 -122.2615 -130.5711 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 0.1056 0.0332 0.0002 -DE/DX = 0.0 ! ! D38 D(2,3,4,7) 119.7764 122.4308 119.3124 -DE/DX = 0.0 ! ! D39 D(2,3,4,8) -123.9621 -122.3637 -121.8002 -DE/DX = 0.0 ! ! D40 D(9,3,4,5) -119.5437 -122.3592 -119.3107 -DE/DX = 0.0 ! ! D41 D(9,3,4,7) 0.1271 0.0384 0.0015 -DE/DX = 0.0 ! ! D42 D(9,3,4,8) 116.3886 115.2439 118.8889 -DE/DX = 0.0 ! ! D43 D(10,3,4,5) 124.1818 122.4256 121.8003 -DE/DX = 0.0 ! ! D44 D(10,3,4,7) -116.1474 -115.1768 -118.8875 -DE/DX = 0.0 ! ! D45 D(10,3,4,8) 0.1141 0.0287 -0.0001 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 32.805 0.0143 54.8601 -DE/DX = 0.0 ! ! D47 D(3,4,5,14) -169.4721 -179.9889 178.9381 -DE/DX = 0.0 ! ! D48 D(3,4,5,17) -66.0412 -69.3784 -60.1915 -DE/DX = 0.0 ! ! D49 D(7,4,5,6) -87.9079 -122.3833 -65.5395 -DE/DX = 0.0 ! ! D50 D(7,4,5,14) 69.815 57.6136 58.5385 -DE/DX = 0.0 ! ! D51 D(7,4,5,17) 173.2459 168.2241 179.4089 -DE/DX = 0.0 ! ! D52 D(8,4,5,6) 156.752 122.4108 177.2872 -DE/DX = 0.0 ! ! D53 D(8,4,5,14) -45.5251 -57.5924 -58.6349 -DE/DX = 0.0 ! ! D54 D(8,4,5,17) 57.9058 53.0182 62.2356 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -34.3471 -0.0379 -58.1409 -DE/DX = 0.0 ! ! D56 D(4,5,6,13) 155.3465 179.9577 121.1383 -DE/DX = 0.0 ! ! D57 D(14,5,6,1) 168.9715 179.9652 179.0048 -DE/DX = 0.0 ! ! D58 D(14,5,6,13) -1.3348 -0.0391 -1.716 -DE/DX = 0.0 ! ! D59 D(17,5,6,1) 68.5615 65.9917 58.1896 -DE/DX = 0.0 ! ! D60 D(17,5,6,13) -101.7448 -114.0126 -122.5312 -DE/DX = 0.0 ! ! D61 D(4,5,17,16) 61.3245 65.7846 60.4742 -DE/DX = 0.0 ! ! D62 D(4,5,17,18) -49.9843 -63.0336 -55.0309 -DE/DX = 0.0 ! ! D63 D(4,5,17,23) -170.808 -169.8876 -175.3767 -DE/DX = 0.0 ! ! D64 D(6,5,17,16) -59.4478 -59.0149 -55.1299 -DE/DX = 0.0 ! ! D65 D(6,5,17,18) -170.7566 172.1668 -170.6351 -DE/DX = 0.0 ! ! D66 D(6,5,17,23) 68.4197 65.3128 69.0192 -DE/DX = 0.0 ! ! D67 D(14,5,17,16) 179.32 -177.9368 -177.944 -DE/DX = 0.0 ! ! D68 D(14,5,17,18) 68.0112 53.2449 66.5509 -DE/DX = 0.0 ! ! D69 D(14,5,17,23) -52.8126 -53.6091 -53.7949 -DE/DX = 0.0 ! ! D70 D(19,15,16,2) -111.1445 -131.0905 -118.6674 -DE/DX = 0.0 ! ! D71 D(19,15,16,17) 0.5566 0.0053 -0.0677 -DE/DX = 0.0 ! ! D72 D(19,15,16,22) 153.6219 -179.9947 120.4896 -DE/DX = 0.0 ! ! D73 D(20,15,16,2) 69.0239 32.8304 60.1525 -DE/DX = 0.0 ! ! D74 D(20,15,16,17) -179.2751 163.9262 178.7522 -DE/DX = 0.0 ! ! D75 D(20,15,16,22) -26.2097 -16.0738 -60.6905 -DE/DX = 0.0 ! ! D76 D(16,15,19,18) -0.9345 -0.0069 0.1193 -DE/DX = 0.0 ! ! D77 D(20,15,19,18) 178.9326 -164.5232 -178.8008 -DE/DX = 0.0 ! ! D78 D(2,16,17,5) 0.085 -3.3224 -0.0017 -DE/DX = 0.0 ! ! D79 D(2,16,17,18) 106.2212 135.2982 119.6254 -DE/DX = 0.0 ! ! D80 D(2,16,17,23) -102.6026 -44.7018 -122.3974 -DE/DX = 0.0 ! ! D81 D(15,16,17,5) -106.1082 -138.6223 -119.628 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) 0.0281 -0.0016 -0.0009 -DE/DX = 0.0 ! ! D83 D(15,16,17,23) 151.2043 179.9984 117.9763 -DE/DX = 0.0 ! ! D84 D(22,16,17,5) 102.7614 41.3777 122.3921 -DE/DX = 0.0 ! ! D85 D(22,16,17,18) -151.1023 179.9984 -117.9808 -DE/DX = 0.0 ! ! D86 D(22,16,17,23) 0.0739 -0.0016 -0.0036 -DE/DX = 0.0 ! ! D87 D(15,16,22,2) 100.9177 96.6034 121.9049 -DE/DX = 0.0 ! ! D88 D(17,16,22,2) -111.4524 -83.3966 -122.513 -DE/DX = 0.0 ! ! D89 D(5,17,18,19) 111.0462 129.9942 118.6687 -DE/DX = 0.0 ! ! D90 D(5,17,18,21) -69.1244 -40.9091 -60.1498 -DE/DX = 0.0 ! ! D91 D(16,17,18,19) -0.604 -0.0027 0.0692 -DE/DX = 0.0 ! ! D92 D(16,17,18,21) 179.2253 -170.906 -178.7493 -DE/DX = 0.0 ! ! D93 D(23,17,18,19) -153.7067 179.9973 -120.4869 -DE/DX = 0.0 ! ! D94 D(23,17,18,21) 26.1226 9.094 60.6946 -DE/DX = 0.0 ! ! D95 D(17,18,19,15) 0.9521 0.0059 -0.12 -DE/DX = 0.0 ! ! D96 D(21,18,19,15) -178.9132 170.2044 178.7989 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603914 1.170516 0.410791 2 6 0 -0.262319 1.140162 0.031901 3 6 0 0.600940 2.329082 0.278303 4 6 0 -0.143621 3.652439 0.173074 5 6 0 -1.588939 3.497068 -0.153054 6 6 0 -2.287383 2.384874 0.315598 7 1 0 -0.078531 4.192634 1.159063 8 1 0 0.356608 4.316319 -0.583546 9 1 0 1.025688 2.225459 1.316135 10 1 0 1.478870 2.324562 -0.423565 11 1 0 0.264706 0.178872 -0.082645 12 1 0 -2.149939 0.239870 0.622020 13 1 0 -3.377888 2.421592 0.450955 14 1 0 -2.124743 4.423828 -0.415706 15 6 0 0.631054 1.686337 -2.595801 16 6 0 -0.738671 1.455652 -2.061554 17 6 0 -1.430159 2.680817 -2.158026 18 6 0 -0.487094 3.666723 -2.752362 19 8 0 0.750015 3.034333 -2.990516 20 8 0 1.620255 0.990030 -2.758067 21 8 0 -0.556391 4.844993 -3.063197 22 1 0 -1.187449 0.460315 -2.101676 23 1 0 -2.508666 2.800995 -2.284853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394401 0.000000 3 C 2.494235 1.489785 0.000000 4 C 2.889448 2.519039 1.522077 0.000000 5 C 2.393949 2.710929 2.519093 1.489779 0.000000 6 C 1.396731 2.393882 2.889102 2.494543 1.394430 7 H 3.466973 3.259119 2.170310 1.126153 2.118206 8 H 3.837764 3.293907 2.179815 1.124029 2.154449 9 H 2.974451 2.118039 1.126164 2.170287 3.257573 10 H 3.395811 2.154529 1.124011 2.179843 3.295360 11 H 2.172228 1.102250 2.206069 3.506821 3.801497 12 H 1.099483 2.172987 3.471351 3.984029 3.394819 13 H 2.171127 3.394766 3.983646 3.471697 2.172974 14 H 3.396823 3.801505 3.506987 2.206024 1.102251 15 C 3.781633 2.828647 2.945251 3.483152 3.764854 16 C 2.634851 2.170023 2.834143 3.189595 2.921079 17 C 2.984966 2.921172 3.191360 2.834300 2.170573 18 C 4.181373 3.766452 3.486837 2.945565 2.828294 19 O 4.536925 3.707791 3.347355 3.344988 3.706214 20 O 4.524323 3.369057 3.471542 4.334890 4.834279 21 O 5.164077 4.836516 4.339914 3.473617 3.369272 22 H 2.643922 2.422852 3.514958 4.056319 3.630453 23 H 3.277734 3.629297 4.057354 3.515651 2.423836 6 7 8 9 10 6 C 0.000000 7 H 2.976316 0.000000 8 H 3.395531 1.800369 0.000000 9 H 3.464524 2.261360 2.903129 0.000000 10 H 3.838575 2.901706 2.291760 1.800486 0.000000 11 H 3.396792 4.215440 4.168671 2.593106 2.488856 12 H 2.171135 4.494829 4.934937 3.809064 4.313635 13 H 1.099487 3.811006 4.313542 4.492047 4.935818 14 H 2.172232 2.592360 2.489343 4.213943 4.170492 15 C 4.181085 4.569906 3.322845 3.968581 2.417589 16 C 2.985434 4.277759 3.401111 3.887718 2.890588 17 C 2.634622 3.887875 2.889012 4.278824 3.405543 18 C 3.781079 3.967714 2.416107 4.573667 3.330122 19 O 4.536295 4.387158 2.755316 4.390617 2.761204 20 O 5.163588 5.337270 4.170077 4.298711 2.692743 21 O 4.523802 4.299000 2.694761 5.342611 4.178818 22 H 3.279786 5.078614 4.422398 4.437921 3.660702 23 H 2.642815 4.438781 3.660662 5.078388 4.426266 11 12 13 14 15 11 H 0.000000 12 H 2.516105 0.000000 13 H 4.310802 2.509389 0.000000 14 H 4.882627 4.310802 2.516034 0.000000 15 C 2.953407 4.492277 5.088707 4.454334 0.000000 16 C 2.559885 3.266707 3.769776 3.666072 1.488214 17 C 3.665992 3.768946 3.266134 2.560511 2.330072 18 C 4.456198 5.088696 4.490911 2.952129 2.279626 19 O 4.104253 5.410099 5.409137 4.101778 1.409626 20 O 3.106987 5.118797 6.109716 5.594876 1.220530 21 O 5.597373 6.109614 5.116931 3.105852 3.406698 22 H 2.502889 2.897154 3.893656 4.407999 2.248164 23 H 4.406455 3.890753 2.895538 2.504934 3.346191 16 17 18 19 20 16 C 0.000000 17 C 1.410138 0.000000 18 C 2.330095 1.488160 0.000000 19 O 2.360379 2.360333 1.409636 0.000000 20 O 2.503291 3.538903 3.406705 2.233948 0.000000 21 O 3.538947 2.503291 1.220550 2.233936 4.437526 22 H 1.092570 2.234437 3.345885 3.342061 2.931664 23 H 2.234434 1.092569 2.248289 3.342366 4.533378 21 22 23 21 O 0.000000 22 H 4.533008 0.000000 23 H 2.931745 2.694059 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 -2.307114 -0.695086 -0.664981 2 6 0 -1.372159 -1.354579 0.132064 3 6 0 -0.967823 -0.762754 1.438095 4 6 0 -0.964587 0.759318 1.440069 5 6 0 -1.368784 1.356344 0.136372 6 6 0 -2.305441 0.701642 -0.662674 7 1 0 -1.690128 1.129514 2.217737 8 1 0 0.047252 1.141586 1.745833 9 1 0 -1.696675 -1.131832 2.213208 10 1 0 0.041734 -1.150167 1.744862 11 1 0 -1.214690 -2.440455 0.027025 12 1 0 -2.916013 -1.249491 -1.393499 13 1 0 -2.912985 1.259893 -1.389393 14 1 0 -1.208714 2.442163 0.034729 15 6 0 1.423912 -1.140524 -0.238627 16 6 0 0.291525 -0.704465 -1.100214 17 6 0 0.292706 0.705673 -1.099536 18 6 0 1.426175 1.139101 -0.238137 19 8 0 2.076984 -0.001475 0.274315 20 8 0 1.883664 -2.220013 0.097564 21 8 0 1.888351 2.217511 0.098266 22 1 0 -0.066716 -1.345739 -1.909003 23 1 0 -0.065504 1.348319 -1.907247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200007 0.8808820 0.6754619 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45667 -1.44456 -1.36910 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97164 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83226 -0.81028 -0.67968 -0.66423 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59049 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55531 -0.54826 -0.54275 -0.52983 -0.52327 Alpha occ. eigenvalues -- -0.48020 -0.46965 -0.45538 -0.45529 -0.44546 Alpha occ. eigenvalues -- -0.43244 -0.42543 -0.36668 -0.34275 Alpha virt. eigenvalues -- -0.04044 -0.02013 0.03385 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06703 0.09315 0.10607 0.11563 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15451 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16386 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149001 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080686 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151507 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151527 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080658 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148967 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897064 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892520 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897116 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892479 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861906 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859918 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859918 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861879 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677311 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205134 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205265 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677301 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264534 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263272 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263273 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829393 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829369 Mulliken charges: 1 1 C -0.149001 2 C -0.080686 3 C -0.151507 4 C -0.151527 5 C -0.080658 6 C -0.148967 7 H 0.102936 8 H 0.107480 9 H 0.102884 10 H 0.107521 11 H 0.138094 12 H 0.140082 13 H 0.140082 14 H 0.138121 15 C 0.322689 16 C -0.205134 17 C -0.205265 18 C 0.322699 19 O -0.264534 20 O -0.263272 21 O -0.263273 22 H 0.170607 23 H 0.170631 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008919 2 C 0.057408 3 C 0.058897 4 C 0.058889 5 C 0.057463 6 C -0.008886 15 C 0.322689 16 C -0.034527 17 C -0.034635 18 C 0.322699 19 O -0.264534 20 O -0.263272 21 O -0.263273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2730 Y= 0.0043 Z= -1.7780 Tot= 5.5647 N-N= 4.705601363158D+02 E-N=-8.432719472340D+02 KE=-4.715044454657D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RAM1|ZDO|C10H10O3|AM1410|03-Dec-201 3|0||# opt=(calcfc,qst2) freq am1 geom=connectivity||daexo||0,1|C,-1.6 039137468,1.1705155898,0.4107913744|C,-0.2623193011,1.1401618352,0.031 9011944|C,0.6009397727,2.3290816724,0.2783031619|C,-0.1436214483,3.652 4391602,0.1730739821|C,-1.5889388864,3.4970679687,-0.1530544956|C,-2.2 873825503,2.3848737854,0.3155980223|H,-0.0785306701,4.1926338177,1.159 0628131|H,0.3566080479,4.3163193638,-0.5835459094|H,1.0256880886,2.225 4587912,1.3161354032|H,1.4788703129,2.32456209,-0.4235645494|H,0.26470 60494,0.1788720311,-0.0826452275|H,-2.1499388518,0.2398700251,0.622019 5116|H,-3.3778881527,2.4215922034,0.4509547926|H,-2.1247425089,4.42382 84044,-0.4157059123|C,0.631053685,1.6863367607,-2.5958010508|C,-0.7386 705147,1.4556523002,-2.0615541012|C,-1.4301587305,2.6808166091,-2.1580 261713|C,-0.4870935221,3.6667231579,-2.7523623761|O,0.7500153392,3.034 3327204,-2.9905162771|O,1.6202551532,0.990030024,-2.7580666672|O,-0.55 6390576,4.8449933185,-3.0631974339|H,-1.1874493418,0.4603149222,-2.101 676218|H,-2.5086660275,2.8009953986,-2.2848533559||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0504197|RMSD=9.723e-009|RMSF=1.460e-005|Dipole=- 1.4652929,-0.7122858,1.4624565|PG=C01 [X(C10H10O3)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 16:52:03 2013. 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=2,116=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: "H:\3rdyrdielsalder\mam_da_exo.chk" ----- daexo ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6039137468,1.1705155898,0.4107913744 C,0,-0.2623193011,1.1401618352,0.0319011944 C,0,0.6009397727,2.3290816724,0.2783031619 C,0,-0.1436214483,3.6524391602,0.1730739821 C,0,-1.5889388864,3.4970679687,-0.1530544956 C,0,-2.2873825503,2.3848737854,0.3155980223 H,0,-0.0785306701,4.1926338177,1.1590628131 H,0,0.3566080479,4.3163193638,-0.5835459094 H,0,1.0256880886,2.2254587912,1.3161354032 H,0,1.4788703129,2.32456209,-0.4235645494 H,0,0.2647060494,0.1788720311,-0.0826452275 H,0,-2.1499388518,0.2398700251,0.6220195116 H,0,-3.3778881527,2.4215922034,0.4509547926 H,0,-2.1247425089,4.4238284044,-0.4157059123 C,0,0.631053685,1.6863367607,-2.5958010508 C,0,-0.7386705147,1.4556523002,-2.0615541012 C,0,-1.4301587305,2.6808166091,-2.1580261713 C,0,-0.4870935221,3.6667231579,-2.7523623761 O,0,0.7500153392,3.0343327204,-2.9905162771 O,0,1.6202551532,0.990030024,-2.7580666672 O,0,-0.556390576,4.8449933185,-3.0631974339 H,0,-1.1874493418,0.4603149222,-2.101676218 H,0,-2.5086660275,2.8009953986,-2.2848533559 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3967 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4898 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.1022 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.17 calculate D2E/DX2 analytically ! ! R7 R(2,22) 2.4229 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5221 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1262 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.124 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4898 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1262 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.124 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3944 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.1023 calculate D2E/DX2 analytically ! ! R16 R(5,17) 2.1706 calculate D2E/DX2 analytically ! ! R17 R(6,13) 1.0995 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4096 calculate D2E/DX2 analytically ! ! R20 R(15,20) 1.2205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R22 R(16,22) 1.0926 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R24 R(17,23) 1.0926 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4096 calculate D2E/DX2 analytically ! ! R26 R(18,21) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1129 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.7698 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.3977 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6826 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.4809 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 92.738 calculate D2E/DX2 analytically ! ! A7 A(1,2,22) 82.9932 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 115.8567 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 99.8304 calculate D2E/DX2 analytically ! ! A10 A(3,2,22) 126.2161 calculate D2E/DX2 analytically ! ! A11 A(11,2,16) 97.5561 calculate D2E/DX2 analytically ! ! A12 A(11,2,22) 81.161 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.5137 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 107.3098 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 110.2493 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 109.1603 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 110.0235 calculate D2E/DX2 analytically ! ! A18 A(9,3,10) 106.2896 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.5178 calculate D2E/DX2 analytically ! ! A20 A(3,4,7) 109.1626 calculate D2E/DX2 analytically ! ! A21 A(3,4,8) 110.0203 calculate D2E/DX2 analytically ! ! A22 A(5,4,7) 107.3234 calculate D2E/DX2 analytically ! ! A23 A(5,4,8) 110.2424 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.2792 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 119.7055 calculate D2E/DX2 analytically ! ! A26 A(4,5,14) 115.8533 calculate D2E/DX2 analytically ! ! A27 A(4,5,17) 99.8146 calculate D2E/DX2 analytically ! ! A28 A(6,5,14) 120.4788 calculate D2E/DX2 analytically ! ! A29 A(6,5,17) 92.7024 calculate D2E/DX2 analytically ! ! A30 A(14,5,17) 97.564 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 118.1162 calculate D2E/DX2 analytically ! ! A32 A(1,6,13) 120.3966 calculate D2E/DX2 analytically ! ! A33 A(5,6,13) 120.7657 calculate D2E/DX2 analytically ! ! A34 A(16,15,19) 109.0519 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 134.8486 calculate D2E/DX2 analytically ! ! A36 A(19,15,20) 116.0993 calculate D2E/DX2 analytically ! ! A37 A(2,16,15) 99.6029 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 107.455 calculate D2E/DX2 analytically ! ! A39 A(2,16,22) 89.6073 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 106.9833 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 120.4032 calculate D2E/DX2 analytically ! ! A42 A(17,16,22) 125.9848 calculate D2E/DX2 analytically ! ! A43 A(5,17,16) 107.4217 calculate D2E/DX2 analytically ! ! A44 A(5,17,18) 99.5628 calculate D2E/DX2 analytically ! ! A45 A(5,17,23) 89.6362 calculate D2E/DX2 analytically ! ! A46 A(16,17,18) 106.9877 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 125.9846 calculate D2E/DX2 analytically ! ! A48 A(18,17,23) 120.4192 calculate D2E/DX2 analytically ! ! A49 A(17,18,19) 109.0513 calculate D2E/DX2 analytically ! ! A50 A(17,18,21) 134.8523 calculate D2E/DX2 analytically ! ! A51 A(19,18,21) 116.0963 calculate D2E/DX2 analytically ! ! A52 A(15,19,18) 107.9167 calculate D2E/DX2 analytically ! ! A53 A(2,22,16) 63.5891 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 34.3872 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -168.9796 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -68.557 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,22) -93.5744 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -155.2943 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,11) 1.3389 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,16) 101.7615 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,22) 76.7441 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,5) 0.0099 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,13) 170.3534 calculate D2E/DX2 analytically ! ! D11 D(12,1,6,5) -170.3461 calculate D2E/DX2 analytically ! ! D12 D(12,1,6,13) -0.0026 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -32.9689 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 87.7291 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,10) -156.9223 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) 169.3542 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,9) -69.9478 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,10) 45.4007 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,4) 65.9229 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,9) -173.3791 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,10) -58.0306 calculate D2E/DX2 analytically ! ! D22 D(22,2,3,4) 71.1172 calculate D2E/DX2 analytically ! ! D23 D(22,2,3,9) -168.1849 calculate D2E/DX2 analytically ! ! D24 D(22,2,3,10) -52.8363 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,15) 170.6321 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,17) 59.3019 calculate D2E/DX2 analytically ! ! D27 D(1,2,16,22) -68.5623 calculate D2E/DX2 analytically ! ! D28 D(3,2,16,15) 49.8727 calculate D2E/DX2 analytically ! ! D29 D(3,2,16,17) -61.4575 calculate D2E/DX2 analytically ! ! D30 D(3,2,16,22) 170.6782 calculate D2E/DX2 analytically ! ! D31 D(11,2,16,15) -68.128 calculate D2E/DX2 analytically ! ! D32 D(11,2,16,17) -179.4582 calculate D2E/DX2 analytically ! ! D33 D(11,2,16,22) 52.6776 calculate D2E/DX2 analytically ! ! D34 D(1,2,22,16) 110.4874 calculate D2E/DX2 analytically ! ! D35 D(3,2,22,16) -11.4095 calculate D2E/DX2 analytically ! ! D36 D(11,2,22,16) -127.079 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 0.1056 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,7) 119.7764 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,8) -123.9621 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,5) -119.5437 calculate D2E/DX2 analytically ! ! D41 D(9,3,4,7) 0.1271 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,8) 116.3886 calculate D2E/DX2 analytically ! ! D43 D(10,3,4,5) 124.1818 calculate D2E/DX2 analytically ! ! D44 D(10,3,4,7) -116.1474 calculate D2E/DX2 analytically ! ! D45 D(10,3,4,8) 0.1141 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 32.805 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,14) -169.4721 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,17) -66.0412 calculate D2E/DX2 analytically ! ! D49 D(7,4,5,6) -87.9079 calculate D2E/DX2 analytically ! ! D50 D(7,4,5,14) 69.815 calculate D2E/DX2 analytically ! ! D51 D(7,4,5,17) 173.2459 calculate D2E/DX2 analytically ! ! D52 D(8,4,5,6) 156.752 calculate D2E/DX2 analytically ! ! D53 D(8,4,5,14) -45.5251 calculate D2E/DX2 analytically ! ! D54 D(8,4,5,17) 57.9058 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) -34.3471 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,13) 155.3465 calculate D2E/DX2 analytically ! ! D57 D(14,5,6,1) 168.9715 calculate D2E/DX2 analytically ! ! D58 D(14,5,6,13) -1.3348 calculate D2E/DX2 analytically ! ! D59 D(17,5,6,1) 68.5615 calculate D2E/DX2 analytically ! ! D60 D(17,5,6,13) -101.7448 calculate D2E/DX2 analytically ! ! D61 D(4,5,17,16) 61.3245 calculate D2E/DX2 analytically ! ! D62 D(4,5,17,18) -49.9843 calculate D2E/DX2 analytically ! ! D63 D(4,5,17,23) -170.808 calculate D2E/DX2 analytically ! ! D64 D(6,5,17,16) -59.4478 calculate D2E/DX2 analytically ! ! D65 D(6,5,17,18) -170.7566 calculate D2E/DX2 analytically ! ! D66 D(6,5,17,23) 68.4197 calculate D2E/DX2 analytically ! ! D67 D(14,5,17,16) 179.32 calculate D2E/DX2 analytically ! ! D68 D(14,5,17,18) 68.0112 calculate D2E/DX2 analytically ! ! D69 D(14,5,17,23) -52.8126 calculate D2E/DX2 analytically ! ! D70 D(19,15,16,2) -111.1445 calculate D2E/DX2 analytically ! ! D71 D(19,15,16,17) 0.5566 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,22) 153.6219 calculate D2E/DX2 analytically ! ! D73 D(20,15,16,2) 69.0239 calculate D2E/DX2 analytically ! ! D74 D(20,15,16,17) -179.2751 calculate D2E/DX2 analytically ! ! D75 D(20,15,16,22) -26.2097 calculate D2E/DX2 analytically ! ! D76 D(16,15,19,18) -0.9345 calculate D2E/DX2 analytically ! ! D77 D(20,15,19,18) 178.9326 calculate D2E/DX2 analytically ! ! D78 D(2,16,17,5) 0.085 calculate D2E/DX2 analytically ! ! D79 D(2,16,17,18) 106.2212 calculate D2E/DX2 analytically ! ! D80 D(2,16,17,23) -102.6026 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,5) -106.1082 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) 0.0281 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,23) 151.2043 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,5) 102.7614 calculate D2E/DX2 analytically ! ! D85 D(22,16,17,18) -151.1023 calculate D2E/DX2 analytically ! ! D86 D(22,16,17,23) 0.0739 calculate D2E/DX2 analytically ! ! D87 D(15,16,22,2) 100.9177 calculate D2E/DX2 analytically ! ! D88 D(17,16,22,2) -111.4524 calculate D2E/DX2 analytically ! ! D89 D(5,17,18,19) 111.0462 calculate D2E/DX2 analytically ! ! D90 D(5,17,18,21) -69.1244 calculate D2E/DX2 analytically ! ! D91 D(16,17,18,19) -0.604 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,21) 179.2253 calculate D2E/DX2 analytically ! ! D93 D(23,17,18,19) -153.7067 calculate D2E/DX2 analytically ! ! D94 D(23,17,18,21) 26.1226 calculate D2E/DX2 analytically ! ! D95 D(17,18,19,15) 0.9521 calculate D2E/DX2 analytically ! ! D96 D(21,18,19,15) -178.9132 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 -1.603914 1.170516 0.410791 2 6 0 -0.262319 1.140162 0.031901 3 6 0 0.600940 2.329082 0.278303 4 6 0 -0.143621 3.652439 0.173074 5 6 0 -1.588939 3.497068 -0.153054 6 6 0 -2.287383 2.384874 0.315598 7 1 0 -0.078531 4.192634 1.159063 8 1 0 0.356608 4.316319 -0.583546 9 1 0 1.025688 2.225459 1.316135 10 1 0 1.478870 2.324562 -0.423565 11 1 0 0.264706 0.178872 -0.082645 12 1 0 -2.149939 0.239870 0.622020 13 1 0 -3.377888 2.421592 0.450955 14 1 0 -2.124743 4.423828 -0.415706 15 6 0 0.631054 1.686337 -2.595801 16 6 0 -0.738671 1.455652 -2.061554 17 6 0 -1.430159 2.680817 -2.158026 18 6 0 -0.487094 3.666723 -2.752362 19 8 0 0.750015 3.034333 -2.990516 20 8 0 1.620255 0.990030 -2.758067 21 8 0 -0.556391 4.844993 -3.063197 22 1 0 -1.187449 0.460315 -2.101676 23 1 0 -2.508666 2.800995 -2.284853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394401 0.000000 3 C 2.494235 1.489785 0.000000 4 C 2.889448 2.519039 1.522077 0.000000 5 C 2.393949 2.710929 2.519093 1.489779 0.000000 6 C 1.396731 2.393882 2.889102 2.494543 1.394430 7 H 3.466973 3.259119 2.170310 1.126153 2.118206 8 H 3.837764 3.293907 2.179815 1.124029 2.154449 9 H 2.974451 2.118039 1.126164 2.170287 3.257573 10 H 3.395811 2.154529 1.124011 2.179843 3.295360 11 H 2.172228 1.102250 2.206069 3.506821 3.801497 12 H 1.099483 2.172987 3.471351 3.984029 3.394819 13 H 2.171127 3.394766 3.983646 3.471697 2.172974 14 H 3.396823 3.801505 3.506987 2.206024 1.102251 15 C 3.781633 2.828647 2.945251 3.483152 3.764854 16 C 2.634851 2.170023 2.834143 3.189595 2.921079 17 C 2.984966 2.921172 3.191360 2.834300 2.170573 18 C 4.181373 3.766452 3.486837 2.945565 2.828294 19 O 4.536925 3.707791 3.347355 3.344988 3.706214 20 O 4.524323 3.369057 3.471542 4.334890 4.834279 21 O 5.164077 4.836516 4.339914 3.473617 3.369272 22 H 2.643922 2.422852 3.514958 4.056319 3.630453 23 H 3.277734 3.629297 4.057354 3.515651 2.423836 6 7 8 9 10 6 C 0.000000 7 H 2.976316 0.000000 8 H 3.395531 1.800369 0.000000 9 H 3.464524 2.261360 2.903129 0.000000 10 H 3.838575 2.901706 2.291760 1.800486 0.000000 11 H 3.396792 4.215440 4.168671 2.593106 2.488856 12 H 2.171135 4.494829 4.934937 3.809064 4.313635 13 H 1.099487 3.811006 4.313542 4.492047 4.935818 14 H 2.172232 2.592360 2.489343 4.213943 4.170492 15 C 4.181085 4.569906 3.322845 3.968581 2.417589 16 C 2.985434 4.277759 3.401111 3.887718 2.890588 17 C 2.634622 3.887875 2.889012 4.278824 3.405543 18 C 3.781079 3.967714 2.416107 4.573667 3.330122 19 O 4.536295 4.387158 2.755316 4.390617 2.761204 20 O 5.163588 5.337270 4.170077 4.298711 2.692743 21 O 4.523802 4.299000 2.694761 5.342611 4.178818 22 H 3.279786 5.078614 4.422398 4.437921 3.660702 23 H 2.642815 4.438781 3.660662 5.078388 4.426266 11 12 13 14 15 11 H 0.000000 12 H 2.516105 0.000000 13 H 4.310802 2.509389 0.000000 14 H 4.882627 4.310802 2.516034 0.000000 15 C 2.953407 4.492277 5.088707 4.454334 0.000000 16 C 2.559885 3.266707 3.769776 3.666072 1.488214 17 C 3.665992 3.768946 3.266134 2.560511 2.330072 18 C 4.456198 5.088696 4.490911 2.952129 2.279626 19 O 4.104253 5.410099 5.409137 4.101778 1.409626 20 O 3.106987 5.118797 6.109716 5.594876 1.220530 21 O 5.597373 6.109614 5.116931 3.105852 3.406698 22 H 2.502889 2.897154 3.893656 4.407999 2.248164 23 H 4.406455 3.890753 2.895538 2.504934 3.346191 16 17 18 19 20 16 C 0.000000 17 C 1.410138 0.000000 18 C 2.330095 1.488160 0.000000 19 O 2.360379 2.360333 1.409636 0.000000 20 O 2.503291 3.538903 3.406705 2.233948 0.000000 21 O 3.538947 2.503291 1.220550 2.233936 4.437526 22 H 1.092570 2.234437 3.345885 3.342061 2.931664 23 H 2.234434 1.092569 2.248289 3.342366 4.533378 21 22 23 21 O 0.000000 22 H 4.533008 0.000000 23 H 2.931745 2.694059 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 -2.307114 -0.695086 -0.664981 2 6 0 -1.372159 -1.354579 0.132064 3 6 0 -0.967823 -0.762754 1.438095 4 6 0 -0.964587 0.759318 1.440069 5 6 0 -1.368784 1.356344 0.136372 6 6 0 -2.305441 0.701642 -0.662674 7 1 0 -1.690128 1.129514 2.217737 8 1 0 0.047252 1.141586 1.745833 9 1 0 -1.696675 -1.131832 2.213208 10 1 0 0.041734 -1.150167 1.744862 11 1 0 -1.214690 -2.440455 0.027025 12 1 0 -2.916013 -1.249491 -1.393499 13 1 0 -2.912985 1.259893 -1.389393 14 1 0 -1.208714 2.442163 0.034729 15 6 0 1.423912 -1.140524 -0.238627 16 6 0 0.291525 -0.704465 -1.100214 17 6 0 0.292706 0.705673 -1.099536 18 6 0 1.426175 1.139101 -0.238137 19 8 0 2.076984 -0.001475 0.274315 20 8 0 1.883664 -2.220013 0.097564 21 8 0 1.888351 2.217511 0.098266 22 1 0 -0.066716 -1.345739 -1.909003 23 1 0 -0.065504 1.348319 -1.907247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200007 0.8808820 0.6754619 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 470.5601363158 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: "H:\3rdyrdielsalder\mam_da_exo.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) = -0.504196927029E-01 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.56D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.85D-08 Max=5.32D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45667 -1.44456 -1.36910 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97164 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83226 -0.81028 -0.67968 -0.66423 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59049 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55531 -0.54826 -0.54275 -0.52983 -0.52327 Alpha occ. eigenvalues -- -0.48020 -0.46965 -0.45538 -0.45529 -0.44546 Alpha occ. eigenvalues -- -0.43244 -0.42543 -0.36668 -0.34275 Alpha virt. eigenvalues -- -0.04044 -0.02013 0.03385 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06703 0.09315 0.10607 0.11563 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15451 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16386 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149001 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080686 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151507 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151527 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080658 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148967 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897064 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892520 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897116 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892479 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861906 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859918 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859918 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861879 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677311 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205134 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205265 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677301 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264534 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263272 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263273 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829393 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829369 Mulliken charges: 1 1 C -0.149001 2 C -0.080686 3 C -0.151507 4 C -0.151527 5 C -0.080658 6 C -0.148967 7 H 0.102936 8 H 0.107480 9 H 0.102884 10 H 0.107521 11 H 0.138094 12 H 0.140082 13 H 0.140082 14 H 0.138121 15 C 0.322689 16 C -0.205134 17 C -0.205265 18 C 0.322699 19 O -0.264534 20 O -0.263272 21 O -0.263273 22 H 0.170607 23 H 0.170631 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008919 2 C 0.057408 3 C 0.058897 4 C 0.058889 5 C 0.057463 6 C -0.008886 15 C 0.322689 16 C -0.034527 17 C -0.034635 18 C 0.322699 19 O -0.264534 20 O -0.263272 21 O -0.263273 APT charges: 1 1 C -0.157152 2 C -0.119311 3 C -0.063118 4 C -0.063355 5 C -0.118948 6 C -0.157228 7 H 0.058208 8 H 0.057097 9 H 0.058111 10 H 0.057141 11 H 0.098341 12 H 0.140661 13 H 0.140638 14 H 0.098324 15 C 1.154806 16 C -0.135907 17 C -0.136526 18 C 1.155240 19 O -0.819602 20 O -0.718104 21 O -0.718262 22 H 0.094419 23 H 0.094507 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016490 2 C -0.020969 3 C 0.052135 4 C 0.051950 5 C -0.020624 6 C -0.016590 15 C 1.154806 16 C -0.041488 17 C -0.042019 18 C 1.155240 19 O -0.819602 20 O -0.718104 21 O -0.718262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2730 Y= 0.0043 Z= -1.7780 Tot= 5.5647 N-N= 4.705601363158D+02 E-N=-8.432719472461D+02 KE=-4.715044454599D+01 Exact polarizability: 112.805 0.028 122.737 7.064 0.026 70.275 Approx polarizability: 87.609 0.043 117.862 8.102 0.038 51.685 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.3969 -1.0610 -0.6337 -0.0047 0.4888 1.8387 Low frequencies --- 2.9453 60.9098 123.8771 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3256449 16.5248615 8.9834885 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.3969 60.9097 123.8771 Red. masses -- 7.0447 4.4901 7.1633 Frc consts -- 2.7394 0.0098 0.0648 IR Inten -- 96.6673 0.5531 0.0415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 2 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 3 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 4 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 5 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 6 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 7 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 8 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 9 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 10 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 11 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 12 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 13 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 14 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 15 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 16 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 17 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 18 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 19 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 21 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 22 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 23 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 4 5 6 A A A Frequencies -- 139.1744 167.4931 218.8334 Red. masses -- 8.3620 14.3960 4.4220 Frc consts -- 0.0954 0.2380 0.1248 IR Inten -- 4.1532 0.3651 0.2157 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.06 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 3 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 4 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 6 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.07 7 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 8 1 0.24 0.01 -0.05 0.09 0.00 0.01 -0.22 0.20 0.16 9 1 0.26 0.00 -0.02 0.10 0.00 0.00 0.24 -0.19 -0.11 10 1 0.24 -0.01 -0.05 0.10 0.00 0.00 0.22 0.20 -0.16 11 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 12 1 0.04 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 13 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 14 1 0.18 -0.01 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 15 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.03 16 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 -0.10 0.00 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 -0.10 0.00 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 19 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 -0.04 0.00 20 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 0.04 -0.05 0.08 21 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 22 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 23 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 7 8 9 A A A Frequencies -- 234.7946 257.6613 359.4033 Red. masses -- 3.8320 1.9127 3.0032 Frc consts -- 0.1245 0.0748 0.2286 IR Inten -- 3.3450 0.1326 2.8219 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 2 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 3 6 -0.13 0.00 0.16 0.13 -0.04 -0.03 -0.14 0.00 0.05 4 6 -0.12 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 5 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 6 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 7 1 -0.22 0.01 0.06 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 8 1 -0.15 -0.01 0.26 -0.27 0.11 0.29 -0.20 0.00 0.24 9 1 -0.23 -0.01 0.05 0.40 -0.21 0.14 -0.33 -0.01 -0.12 10 1 -0.16 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 11 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 12 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 13 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 14 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 15 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 16 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.14 17 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 18 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.05 19 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 20 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 21 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 22 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 23 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 10 11 12 A A A Frequencies -- 390.6494 446.5669 500.8264 Red. masses -- 11.0242 7.0445 2.1245 Frc consts -- 0.9912 0.8277 0.3140 IR Inten -- 19.5735 0.0299 0.0487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 2 6 0.04 0.01 -0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 3 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 4 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 5 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 6 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 7 1 -0.10 -0.01 -0.08 -0.04 -0.13 0.04 0.17 0.01 0.16 8 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 9 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 10 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 11 1 0.12 0.03 -0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 12 1 -0.15 0.00 0.14 -0.14 -0.04 0.18 -0.42 -0.06 0.40 13 1 -0.15 0.00 0.14 0.14 -0.04 -0.18 0.42 -0.06 -0.40 14 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 -0.10 0.03 0.09 15 6 0.13 0.01 0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 16 6 0.16 0.02 0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 17 6 0.16 -0.02 0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 18 6 0.13 -0.01 0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 19 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 20 8 -0.31 -0.28 -0.25 -0.03 -0.01 -0.15 0.02 0.01 0.03 21 8 -0.31 0.28 -0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 22 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 23 1 0.20 0.02 0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 13 14 15 A A A Frequencies -- 554.9593 581.9224 601.5243 Red. masses -- 6.2292 5.5741 5.5642 Frc consts -- 1.1303 1.1121 1.1862 IR Inten -- 17.4718 0.4707 1.3421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 2 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 3 6 -0.02 0.05 -0.05 0.04 -0.21 0.21 0.05 0.03 0.18 4 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 5 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.04 -0.31 0.04 6 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 7 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 8 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 9 1 -0.05 0.05 -0.07 0.00 -0.14 0.19 0.22 -0.13 0.24 10 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 11 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 12 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 13 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 14 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 15 6 0.23 0.13 0.06 0.08 0.01 -0.03 0.09 0.00 -0.09 16 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 0.04 -0.01 -0.04 17 6 -0.19 -0.14 -0.01 -0.05 -0.01 0.02 0.04 0.01 -0.04 18 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 19 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 20 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 21 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 22 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 23 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 16 17 18 A A A Frequencies -- 674.2470 698.1123 734.5529 Red. masses -- 6.7841 12.1769 6.0677 Frc consts -- 1.8171 3.4965 1.9289 IR Inten -- 9.2611 0.8811 4.8185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 2 6 0.02 0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 3 6 0.06 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 4 6 0.06 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 5 6 0.02 -0.13 -0.02 0.01 0.02 0.00 0.04 0.00 -0.02 6 6 -0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 7 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 8 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 9 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 10 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 11 1 0.23 0.17 -0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 12 1 0.07 -0.06 -0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 13 1 0.06 0.06 -0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 14 1 0.23 -0.17 -0.13 0.01 0.02 0.01 -0.12 0.04 0.10 15 6 -0.27 0.03 0.32 0.06 0.39 -0.05 -0.09 -0.06 0.30 16 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 17 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 18 6 -0.27 -0.03 0.33 0.05 -0.39 -0.05 0.09 -0.06 -0.30 19 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 -0.03 0.00 20 8 0.05 0.05 -0.08 -0.13 0.38 -0.07 0.09 -0.11 -0.02 21 8 0.05 -0.05 -0.08 -0.13 -0.37 -0.07 -0.09 -0.11 0.02 22 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 23 1 0.29 0.08 -0.12 0.01 0.25 0.13 -0.42 0.22 0.16 19 20 21 A A A Frequencies -- 771.5416 802.3658 819.7282 Red. masses -- 5.8275 1.1456 1.2143 Frc consts -- 2.0438 0.4345 0.4808 IR Inten -- 7.5789 72.0629 0.3906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 2 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 3 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 4 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 5 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 6 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 7 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 8 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.14 0.27 0.31 9 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.31 0.26 -0.24 10 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 11 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 12 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.02 -0.05 13 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.02 -0.05 14 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 15 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 16 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 17 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 18 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 23 1 0.23 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 22 23 24 A A A Frequencies -- 877.5937 891.9839 971.1003 Red. masses -- 1.5091 1.1531 1.4855 Frc consts -- 0.6848 0.5406 0.8254 IR Inten -- 1.2832 13.6323 1.0219 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 2 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 3 6 0.03 0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 4 6 -0.03 0.02 0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 5 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 6 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 7 1 0.14 0.03 0.19 -0.06 -0.08 -0.02 -0.11 0.00 -0.19 8 1 0.03 0.03 -0.11 -0.03 0.08 0.07 -0.02 -0.02 0.05 9 1 -0.13 0.03 -0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 10 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 11 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 12 1 -0.05 0.01 0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 13 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 14 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 0.17 0.01 -0.14 15 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 16 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 17 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 18 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.02 0.07 -0.02 0.38 0.09 -0.28 0.40 0.16 -0.32 23 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 -0.41 0.16 0.33 25 26 27 A A A Frequencies -- 976.7807 984.8603 996.8664 Red. masses -- 1.3220 1.4600 2.0539 Frc consts -- 0.7432 0.8343 1.2025 IR Inten -- 0.0539 2.7336 0.1076 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 -0.10 -0.01 0.09 0.07 0.07 0.07 2 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 -0.02 -0.14 0.01 3 6 0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 0.05 -0.03 4 6 0.03 0.03 0.03 -0.01 0.00 0.00 0.06 0.05 0.03 5 6 -0.07 0.04 0.03 -0.01 0.01 0.01 0.02 -0.14 -0.01 6 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 -0.07 0.07 -0.07 7 1 -0.03 -0.15 0.06 0.03 0.00 0.04 -0.08 0.14 -0.13 8 1 -0.04 0.17 0.05 0.00 0.00 -0.04 -0.02 0.11 0.18 9 1 -0.03 0.15 0.07 -0.03 0.01 -0.04 0.08 0.14 0.13 10 1 -0.04 -0.17 0.05 0.00 0.00 0.04 0.02 0.11 -0.18 11 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 0.34 -0.05 -0.28 12 1 -0.20 0.00 0.14 0.41 0.04 -0.39 -0.02 0.11 0.11 13 1 -0.20 0.00 0.13 -0.41 0.04 0.39 0.01 0.11 -0.11 14 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 -0.34 -0.05 0.28 15 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 -0.01 0.04 17 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 -0.01 -0.04 18 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 19 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.26 0.17 -0.23 0.24 0.13 -0.22 0.29 0.11 -0.22 23 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 -0.28 0.11 0.22 28 29 30 A A A Frequencies -- 1059.0931 1063.8617 1069.0027 Red. masses -- 1.6379 2.0731 2.1180 Frc consts -- 1.0824 1.3824 1.4261 IR Inten -- 0.0607 1.9090 19.0161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 2 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 3 6 0.13 0.00 0.02 -0.03 0.15 -0.12 0.03 0.00 0.02 4 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 5 6 0.06 -0.03 -0.03 -0.01 -0.07 0.07 0.01 -0.02 0.00 6 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 7 1 0.21 0.05 0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 8 1 -0.01 0.11 -0.45 -0.02 -0.17 -0.08 -0.01 0.07 -0.13 9 1 -0.20 0.04 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 10 1 0.01 0.11 0.45 -0.01 0.18 -0.07 0.01 0.07 0.13 11 1 0.16 0.03 -0.17 0.31 0.08 0.41 0.06 0.00 -0.06 12 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 13 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 14 1 -0.17 0.03 0.16 0.30 -0.08 0.41 -0.06 0.00 0.06 15 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 16 6 0.00 0.00 0.04 0.01 0.01 0.04 -0.08 -0.03 -0.08 17 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 18 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 19 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 20 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 21 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 22 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 23 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 31 32 33 A A A Frequencies -- 1095.9561 1099.5983 1101.8228 Red. masses -- 1.1714 5.1782 1.6997 Frc consts -- 0.8290 3.6889 1.2157 IR Inten -- 3.2335 2.8402 9.4000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 2 6 0.01 0.01 -0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 3 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 4 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 5 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 6 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 7 1 0.00 0.11 -0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 8 1 0.02 -0.03 0.03 0.01 0.00 0.01 0.07 -0.26 0.11 9 1 -0.01 -0.11 -0.04 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 10 1 0.02 0.03 0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 11 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 0.15 0.11 0.02 12 1 0.01 0.00 -0.01 0.02 0.03 -0.02 0.15 -0.36 0.20 13 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 -0.15 -0.35 -0.20 14 1 -0.13 0.01 -0.04 -0.16 0.00 -0.09 -0.15 0.11 -0.02 15 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 16 6 0.05 0.03 0.03 0.23 0.01 0.20 -0.04 -0.02 0.01 17 6 0.05 -0.03 0.03 0.23 -0.01 0.20 0.04 -0.02 -0.01 18 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 19 8 0.02 0.00 0.01 -0.24 0.00 -0.17 0.00 0.03 0.00 20 8 -0.01 0.03 -0.01 -0.07 0.13 -0.04 0.00 -0.01 0.00 21 8 -0.01 -0.03 -0.01 -0.07 -0.13 -0.04 0.00 -0.01 0.00 22 1 -0.32 0.56 -0.22 0.36 -0.22 0.33 0.11 0.09 -0.14 23 1 -0.32 -0.56 -0.22 0.36 0.22 0.33 -0.11 0.09 0.14 34 35 36 A A A Frequencies -- 1160.5888 1167.4975 1182.3450 Red. masses -- 1.1601 1.1565 1.2250 Frc consts -- 0.9207 0.9287 1.0089 IR Inten -- 1.3461 3.2225 0.6748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 2 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 3 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 0.02 0.05 4 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 5 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 6 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 7 1 -0.09 0.39 -0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 8 1 0.09 -0.35 0.30 0.07 -0.41 0.07 -0.02 0.08 0.01 9 1 -0.09 -0.38 -0.29 0.02 0.51 0.18 0.05 0.10 0.12 10 1 0.09 0.35 0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 11 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 0.20 -0.06 0.39 12 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 13 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 14 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.05 0.38 15 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 23 1 0.09 0.03 -0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 37 38 39 A A A Frequencies -- 1198.7109 1203.0875 1208.2826 Red. masses -- 1.4753 1.5015 2.0316 Frc consts -- 1.2490 1.2804 1.7475 IR Inten -- 91.7077 0.8614 163.0859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 0.01 0.01 2 6 0.01 -0.01 0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 3 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 4 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 5 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 6 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 7 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 8 1 0.03 -0.18 0.05 0.01 -0.06 -0.04 0.03 -0.19 0.07 9 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 10 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 11 1 0.31 -0.01 0.47 -0.11 0.10 -0.21 0.25 -0.02 0.42 12 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 -0.10 0.25 -0.09 13 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 14 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 15 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 16 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 0.02 17 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 18 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 19 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 20 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 21 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 22 1 -0.11 0.12 -0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 23 1 0.11 0.12 0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 40 41 42 A A A Frequencies -- 1242.7385 1303.9858 1335.8796 Red. masses -- 1.1071 2.6351 1.3208 Frc consts -- 1.0074 2.6399 1.3887 IR Inten -- 3.1948 0.0547 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.00 0.01 0.00 0.03 -0.06 0.02 2 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 3 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 4 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 5 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 6 6 0.02 0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 7 1 -0.07 0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 0.12 8 1 -0.06 0.40 -0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 9 1 -0.07 -0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 10 1 -0.06 -0.40 -0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 11 1 0.12 0.01 0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 12 1 0.03 -0.04 0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 13 1 0.03 0.04 0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 14 1 0.12 -0.01 0.23 -0.03 0.00 0.00 0.20 0.02 0.31 15 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 16 6 -0.01 0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 17 6 -0.01 -0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 22 1 0.05 0.00 -0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 23 1 0.05 0.00 -0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.5583 1401.4675 1409.4102 Red. masses -- 8.1440 1.1165 3.4976 Frc consts -- 9.2916 1.2921 4.0936 IR Inten -- 220.4561 5.3771 1.5466 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 -0.01 2 6 -0.01 0.00 -0.01 0.00 0.02 0.02 0.01 -0.09 -0.04 3 6 0.00 0.02 -0.01 0.01 -0.06 0.03 0.03 0.29 0.12 4 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 0.03 -0.29 0.12 5 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 0.09 -0.04 6 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 -0.01 7 1 0.10 0.08 0.05 0.35 0.25 0.19 -0.08 0.18 -0.19 8 1 -0.06 0.04 0.13 -0.22 0.24 0.39 -0.05 0.27 -0.27 9 1 0.10 -0.08 0.05 -0.35 0.26 -0.19 -0.08 -0.18 -0.19 10 1 -0.06 -0.04 0.13 0.23 0.25 -0.40 -0.05 -0.27 -0.27 11 1 -0.01 0.01 -0.02 0.00 0.02 0.01 -0.14 -0.07 -0.35 12 1 0.00 0.00 0.02 -0.03 0.06 -0.02 0.04 -0.11 -0.01 13 1 0.00 0.00 0.02 0.03 0.06 0.02 0.04 0.11 -0.01 14 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.14 0.07 -0.35 15 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.23 0.25 -0.20 0.00 0.01 0.00 -0.01 -0.01 0.02 23 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 -0.01 0.01 0.02 46 47 48 A A A Frequencies -- 1415.1211 1442.3478 1470.6620 Red. masses -- 1.1218 2.2878 6.0525 Frc consts -- 1.3236 2.8042 7.7128 IR Inten -- 3.2107 2.8810 95.5622 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.03 -0.05 0.02 0.07 -0.15 0.06 2 6 0.00 0.01 0.00 0.02 0.07 0.08 -0.02 0.06 -0.18 3 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 -0.01 0.06 4 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 0.01 0.06 5 6 0.00 -0.01 0.00 -0.02 0.08 -0.08 -0.02 -0.06 -0.18 6 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 0.07 0.15 0.06 7 1 0.35 0.26 0.19 -0.15 0.28 -0.23 0.04 -0.19 0.17 8 1 -0.23 0.24 0.40 0.02 0.33 -0.32 0.02 -0.11 0.08 9 1 0.35 -0.25 0.19 0.15 0.28 0.23 0.04 0.19 0.17 10 1 -0.23 -0.24 0.40 -0.01 0.33 0.32 0.02 0.11 0.08 11 1 0.00 0.01 -0.01 -0.05 0.07 -0.02 -0.13 0.01 0.11 12 1 0.01 0.00 0.01 -0.11 0.23 -0.07 -0.01 -0.06 0.06 13 1 0.01 0.00 0.01 0.11 0.23 0.07 -0.01 0.06 0.06 14 1 0.00 -0.01 -0.01 0.05 0.07 0.02 -0.13 -0.01 0.11 15 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 18 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 19 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 22 1 0.02 -0.01 0.01 0.02 0.00 -0.01 0.37 0.07 0.07 23 1 0.02 0.01 0.01 -0.02 0.00 0.01 0.37 -0.07 0.07 49 50 51 A A A Frequencies -- 1544.1270 1665.6655 1691.6487 Red. masses -- 4.5786 9.5864 8.3903 Frc consts -- 6.4320 15.6704 14.1464 IR Inten -- 1.9049 14.3279 17.1333 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 0.08 -0.14 0.44 -0.11 0.25 -0.19 0.23 2 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 -0.26 0.13 -0.31 3 6 0.03 0.03 0.08 0.00 0.02 -0.02 0.03 0.01 0.08 4 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 0.01 -0.08 5 6 -0.17 -0.01 -0.22 0.11 0.12 0.17 0.26 0.13 0.31 6 6 0.09 -0.24 0.08 -0.14 -0.44 -0.12 -0.25 -0.18 -0.23 7 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 -0.03 0.01 -0.04 8 1 0.03 -0.12 0.13 0.01 0.08 -0.11 0.01 0.05 -0.15 9 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 0.03 0.01 0.04 10 1 0.03 0.12 0.13 0.01 -0.08 -0.11 -0.01 0.05 0.15 11 1 0.25 0.05 0.29 0.10 -0.10 0.08 0.04 0.15 0.13 12 1 0.26 -0.16 0.23 0.08 0.02 0.00 -0.02 0.31 0.03 13 1 0.26 0.15 0.23 0.08 -0.02 0.00 0.02 0.31 -0.03 14 1 0.25 -0.05 0.29 0.10 0.10 0.08 -0.04 0.15 -0.13 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 16 6 0.01 -0.07 0.00 0.01 0.33 -0.03 -0.01 -0.01 0.01 17 6 0.01 0.07 0.00 0.01 -0.33 -0.03 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 22 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 -0.01 0.00 0.00 23 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6300 2176.0053 2980.7577 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1401 35.9071 5.6899 IR Inten -- 632.3524 202.4701 0.0430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 -0.18 -0.38 8 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.40 0.16 0.14 9 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 -0.18 0.38 10 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14 11 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 16 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 18 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 8 0.15 -0.34 0.11 0.13 -0.31 0.10 0.00 0.00 0.00 21 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 22 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 23 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4324 3071.9605 3073.1991 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8140 5.8262 5.8521 IR Inten -- 17.1050 11.7201 4.7099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 4 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.34 0.19 0.39 -0.30 0.13 0.30 -0.30 0.14 0.31 8 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 0.49 0.17 0.13 9 1 -0.34 -0.19 0.39 -0.30 -0.13 0.29 0.31 0.14 -0.31 10 1 -0.38 0.16 -0.14 0.50 -0.18 0.14 -0.49 0.18 -0.13 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1942 3166.3623 3186.6739 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.7018 4.6731 32.5284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.03 -0.03 -0.04 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 -0.03 0.04 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.10 0.68 0.07 -0.10 0.68 0.07 -0.02 0.11 0.01 12 1 -0.06 -0.06 -0.07 -0.08 -0.08 -0.10 0.39 0.35 0.46 13 1 0.06 -0.06 0.07 -0.08 0.08 -0.10 -0.39 0.35 -0.46 14 1 0.11 0.69 -0.07 -0.10 -0.67 0.07 0.02 0.11 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8748 3224.5677 3230.6612 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5412 6.6199 6.6850 IR Inten -- 59.2522 46.3128 82.8083 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 6 0.00 -0.01 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.14 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 12 1 0.39 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 13 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 14 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 0.23 0.41 0.52 23 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.42 0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.295162048.788742671.86246 X 1.00000 0.00003 0.00254 Y -0.00003 1.00000 -0.00004 Z -0.00254 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22000 0.88088 0.67546 1 imaginary frequencies ignored. Zero-point vibrational energy 486503.9 (Joules/Mol) 116.27723 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.64 178.23 200.24 240.98 314.85 (Kelvin) 337.82 370.72 517.10 562.06 642.51 720.58 798.46 837.26 865.46 970.09 1004.43 1056.86 1110.07 1154.42 1179.40 1262.66 1283.36 1397.20 1405.37 1416.99 1434.27 1523.80 1530.66 1538.05 1576.83 1582.07 1585.28 1669.83 1679.77 1701.13 1724.68 1730.97 1738.45 1788.02 1876.14 1922.03 2002.14 2016.40 2027.82 2036.04 2075.21 2115.95 2221.65 2396.52 2433.90 3019.46 3130.78 4288.64 4321.26 4419.86 4421.64 4554.00 4555.68 4584.91 4599.58 4639.43 4648.20 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149536 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.775 33.280 26.396 Vibration 1 0.597 1.973 4.428 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.969 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.678 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165250D-68 -68.781857 -158.376080 Total V=0 0.281736D+17 16.449843 37.877163 Vib (Bot) 0.173699D-82 -82.760203 -190.562409 Vib (Bot) 1 0.338995D+01 0.530193 1.220815 Vib (Bot) 2 0.164818D+01 0.217003 0.499669 Vib (Bot) 3 0.146134D+01 0.164751 0.379353 Vib (Bot) 4 0.120417D+01 0.080687 0.185789 Vib (Bot) 5 0.904342D+00 -0.043667 -0.100547 Vib (Bot) 6 0.837079D+00 -0.077234 -0.177837 Vib (Bot) 7 0.754690D+00 -0.122232 -0.281449 Vib (Bot) 8 0.510188D+00 -0.292269 -0.672975 Vib (Bot) 9 0.459357D+00 -0.337849 -0.777927 Vib (Bot) 10 0.385080D+00 -0.414449 -0.954303 Vib (Bot) 11 0.327923D+00 -0.484228 -1.114976 Vib (Bot) 12 0.281434D+00 -0.550623 -1.267856 Vib (Bot) 13 0.261356D+00 -0.582768 -1.341873 Vib (Bot) 14 0.247846D+00 -0.605817 -1.394946 Vib (V=0) 0.296141D+03 2.471498 5.690834 Vib (V=0) 1 0.392662D+01 0.594019 1.367780 Vib (V=0) 2 0.222235D+01 0.346812 0.798564 Vib (V=0) 3 0.204451D+01 0.310589 0.715158 Vib (V=0) 4 0.180385D+01 0.256200 0.589922 Vib (V=0) 5 0.153336D+01 0.185644 0.427462 Vib (V=0) 6 0.147504D+01 0.168804 0.388684 Vib (V=0) 7 0.140529D+01 0.147767 0.340246 Vib (V=0) 8 0.121435D+01 0.084343 0.194207 Vib (V=0) 9 0.117898D+01 0.071505 0.164647 Vib (V=0) 10 0.113110D+01 0.053501 0.123190 Vib (V=0) 11 0.109794D+01 0.040579 0.093437 Vib (V=0) 12 0.107376D+01 0.030909 0.071170 Vib (V=0) 13 0.106419D+01 0.027018 0.062211 Vib (V=0) 14 0.105806D+01 0.024509 0.056434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101866D+07 6.008029 13.833999 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026495 0.000004354 0.000021098 2 6 0.000028083 0.000000321 0.000010932 3 6 -0.000012531 -0.000002354 -0.000025296 4 6 -0.000012617 -0.000003425 -0.000021003 5 6 -0.000022286 -0.000035838 -0.000001869 6 6 0.000023203 0.000034091 0.000007097 7 1 -0.000008118 -0.000011377 0.000007648 8 1 -0.000003817 0.000004607 -0.000003169 9 1 0.000003284 0.000003708 -0.000000565 10 1 -0.000006588 -0.000006978 -0.000011628 11 1 0.000001443 -0.000000008 -0.000002986 12 1 -0.000001885 -0.000001750 -0.000006161 13 1 0.000001368 0.000002402 0.000003805 14 1 -0.000000559 -0.000003354 -0.000009142 15 6 -0.000010088 0.000008838 -0.000000013 16 6 0.000030820 -0.000000361 0.000016707 17 6 0.000020803 0.000023943 0.000039529 18 6 0.000000365 0.000030179 -0.000006089 19 8 -0.000001320 -0.000009633 -0.000007674 20 8 0.000012312 -0.000007262 0.000000984 21 8 -0.000002732 -0.000023302 0.000017936 22 1 -0.000017163 -0.000005879 -0.000013250 23 1 0.000004520 -0.000000921 -0.000016892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039529 RMS 0.000014604 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030812 RMS 0.000008658 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 --- -0.06126 0.00180 0.00333 0.00759 0.00807 Eigenvalues --- 0.01021 0.01110 0.01202 0.01467 0.01633 Eigenvalues --- 0.01901 0.02050 0.02142 0.02323 0.02908 Eigenvalues --- 0.03078 0.03266 0.03332 0.03382 0.03666 Eigenvalues --- 0.03775 0.03888 0.04174 0.04450 0.04986 Eigenvalues --- 0.05819 0.06843 0.07258 0.07444 0.07858 Eigenvalues --- 0.08496 0.10933 0.11042 0.11190 0.11403 Eigenvalues --- 0.12602 0.14117 0.16671 0.16791 0.24884 Eigenvalues --- 0.30182 0.30673 0.31423 0.31600 0.32083 Eigenvalues --- 0.33791 0.34451 0.35235 0.35267 0.35968 Eigenvalues --- 0.36317 0.37692 0.38592 0.39014 0.39817 Eigenvalues --- 0.40402 0.43191 0.50082 0.52707 0.60069 Eigenvalues --- 0.67309 1.17542 1.18465 Eigenvectors required to have negative eigenvalues: R16 R6 R7 D85 R21 1 -0.57035 -0.47135 -0.21847 0.15403 0.14145 A53 D83 R14 D72 D75 1 -0.13390 -0.13305 0.12599 -0.12586 -0.12425 Angle between quadratic step and forces= 75.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106691 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63504 0.00003 0.00000 -0.00005 -0.00005 2.63499 R2 2.63944 0.00001 0.00000 0.00006 0.00006 2.63950 R3 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R4 2.81529 -0.00003 0.00000 -0.00004 -0.00004 2.81524 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 4.10075 -0.00002 0.00000 0.00070 0.00070 4.10145 R7 4.57853 0.00000 0.00000 0.00116 0.00116 4.57969 R8 2.87631 0.00000 0.00000 0.00001 0.00001 2.87632 R9 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R10 2.12407 0.00000 0.00000 0.00001 0.00001 2.12409 R11 2.81527 -0.00003 0.00000 -0.00003 -0.00003 2.81524 R12 2.12812 0.00000 0.00000 0.00003 0.00003 2.12815 R13 2.12411 0.00000 0.00000 -0.00002 -0.00002 2.12409 R14 2.63509 -0.00003 0.00000 -0.00010 -0.00010 2.63499 R15 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R16 4.10179 -0.00003 0.00000 -0.00034 -0.00034 4.10145 R17 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R18 2.81232 0.00000 0.00000 -0.00004 -0.00004 2.81227 R19 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R20 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R21 2.66478 0.00000 0.00000 -0.00005 -0.00005 2.66472 R22 2.06466 0.00002 0.00000 0.00002 0.00002 2.06467 R23 2.81221 -0.00001 0.00000 0.00006 0.00006 2.81227 R24 2.06466 0.00000 0.00000 0.00002 0.00002 2.06467 R25 2.66383 0.00001 0.00000 0.00000 0.00000 2.66382 R26 2.30650 -0.00003 0.00000 -0.00003 -0.00003 2.30648 A1 2.06146 -0.00001 0.00000 0.00006 0.00006 2.06152 A2 2.10783 0.00000 0.00000 -0.00003 -0.00003 2.10780 A3 2.10134 0.00000 0.00000 -0.00005 -0.00005 2.10129 A4 2.08885 -0.00001 0.00000 0.00021 0.00021 2.08907 A5 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A6 1.61858 0.00002 0.00000 -0.00006 -0.00006 1.61852 A7 1.44851 0.00002 0.00000 -0.00050 -0.00050 1.44800 A8 2.02208 0.00001 0.00000 0.00001 0.00001 2.02209 A9 1.74237 -0.00003 0.00000 -0.00053 -0.00053 1.74183 A10 2.20289 -0.00002 0.00000 -0.00056 -0.00056 2.20233 A11 1.70268 0.00000 0.00000 -0.00004 -0.00004 1.70263 A12 1.41653 0.00000 0.00000 0.00046 0.00046 1.41699 A13 1.98119 0.00000 0.00000 0.00007 0.00007 1.98125 A14 1.87291 0.00000 0.00000 0.00009 0.00009 1.87300 A15 1.92421 -0.00001 0.00000 -0.00006 -0.00006 1.92416 A16 1.90521 -0.00001 0.00000 -0.00007 -0.00007 1.90514 A17 1.92027 0.00001 0.00000 0.00004 0.00004 1.92031 A18 1.85510 0.00000 0.00000 -0.00007 -0.00007 1.85503 A19 1.98126 0.00001 0.00000 -0.00001 -0.00001 1.98125 A20 1.90525 -0.00001 0.00000 -0.00011 -0.00011 1.90514 A21 1.92022 0.00000 0.00000 0.00009 0.00009 1.92031 A22 1.87315 0.00000 0.00000 -0.00015 -0.00015 1.87300 A23 1.92409 -0.00001 0.00000 0.00006 0.00006 1.92416 A24 1.85492 0.00001 0.00000 0.00011 0.00011 1.85503 A25 2.08925 0.00000 0.00000 -0.00019 -0.00019 2.08907 A26 2.02202 0.00000 0.00000 0.00007 0.00007 2.02209 A27 1.74209 -0.00003 0.00000 -0.00026 -0.00026 1.74184 A28 2.10275 0.00000 0.00000 0.00006 0.00006 2.10281 A29 1.61796 0.00003 0.00000 0.00056 0.00056 1.61852 A30 1.70281 0.00000 0.00000 -0.00018 -0.00018 1.70263 A31 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A32 2.10132 0.00000 0.00000 -0.00003 -0.00003 2.10129 A33 2.10776 0.00000 0.00000 0.00004 0.00004 2.10780 A34 1.90331 0.00000 0.00000 -0.00002 -0.00002 1.90330 A35 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A36 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A37 1.73840 -0.00001 0.00000 -0.00024 -0.00024 1.73816 A38 1.87544 0.00000 0.00000 -0.00028 -0.00028 1.87516 A39 1.56394 0.00001 0.00000 0.00028 0.00028 1.56423 A40 1.86721 0.00000 0.00000 0.00005 0.00005 1.86726 A41 2.10143 0.00000 0.00000 0.00012 0.00012 2.10155 A42 2.19885 -0.00001 0.00000 -0.00007 -0.00007 2.19878 A43 1.87486 0.00001 0.00000 0.00030 0.00030 1.87516 A44 1.73770 0.00000 0.00000 0.00046 0.00046 1.73816 A45 1.56445 0.00000 0.00000 -0.00022 -0.00022 1.56423 A46 1.86729 0.00000 0.00000 -0.00003 -0.00003 1.86726 A47 2.19885 0.00000 0.00000 -0.00007 -0.00007 2.19878 A48 2.10171 0.00000 0.00000 -0.00016 -0.00016 2.10155 A49 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A50 2.35362 -0.00001 0.00000 -0.00004 -0.00004 2.35357 A51 2.02626 0.00001 0.00000 0.00005 0.00005 2.02631 A52 1.88350 0.00000 0.00000 0.00001 0.00001 1.88351 A53 1.10984 -0.00001 0.00000 -0.00016 -0.00016 1.10968 D1 0.60017 -0.00001 0.00000 -0.00049 -0.00049 0.59968 D2 -2.94925 0.00000 0.00000 0.00021 0.00021 -2.94904 D3 -1.19655 0.00001 0.00000 0.00013 0.00013 -1.19642 D4 -1.63318 0.00001 0.00000 0.00043 0.00043 -1.63276 D5 -2.71040 -0.00001 0.00000 -0.00065 -0.00065 -2.71104 D6 0.02337 0.00000 0.00000 0.00005 0.00005 0.02342 D7 1.77607 0.00001 0.00000 -0.00003 -0.00003 1.77605 D8 1.33944 0.00001 0.00000 0.00027 0.00027 1.33971 D9 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D10 2.97323 0.00000 0.00000 -0.00011 -0.00011 2.97312 D11 -2.97310 0.00001 0.00000 -0.00002 -0.00002 -2.97312 D12 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D13 -0.57542 0.00001 0.00000 0.00157 0.00157 -0.57385 D14 1.53116 0.00000 0.00000 0.00158 0.00158 1.53275 D15 -2.73881 0.00000 0.00000 0.00152 0.00152 -2.73730 D16 2.95579 0.00000 0.00000 0.00090 0.00090 2.95669 D17 -1.22082 0.00000 0.00000 0.00091 0.00091 -1.21990 D18 0.79239 0.00000 0.00000 0.00085 0.00085 0.79324 D19 1.15057 0.00001 0.00000 0.00123 0.00123 1.15180 D20 -3.02604 0.00001 0.00000 0.00125 0.00125 -3.02479 D21 -1.01283 0.00001 0.00000 0.00118 0.00118 -1.01165 D22 1.24123 0.00001 0.00000 0.00059 0.00059 1.24182 D23 -2.93538 0.00000 0.00000 0.00061 0.00061 -2.93477 D24 -0.92217 0.00000 0.00000 0.00054 0.00054 -0.92163 D25 2.97809 -0.00001 0.00000 0.00101 0.00101 2.97910 D26 1.03501 -0.00001 0.00000 0.00114 0.00114 1.03615 D27 -1.19664 0.00000 0.00000 0.00117 0.00117 -1.19547 D28 0.87044 0.00000 0.00000 0.00089 0.00089 0.87133 D29 -1.07264 0.00000 0.00000 0.00102 0.00102 -1.07162 D30 2.97890 0.00000 0.00000 0.00105 0.00105 2.97994 D31 -1.18906 0.00000 0.00000 0.00102 0.00102 -1.18804 D32 -3.13214 0.00000 0.00000 0.00115 0.00115 -3.13099 D33 0.91940 0.00000 0.00000 0.00118 0.00118 0.92057 D34 1.92837 0.00000 0.00000 0.00105 0.00105 1.92942 D35 -0.19913 0.00001 0.00000 0.00135 0.00135 -0.19778 D36 -2.21795 0.00000 0.00000 0.00110 0.00110 -2.21685 D37 0.00184 0.00000 0.00000 -0.00184 -0.00184 0.00000 D38 2.09049 0.00000 0.00000 -0.00211 -0.00211 2.08838 D39 -2.16355 0.00000 0.00000 -0.00199 -0.00199 -2.16554 D40 -2.08643 0.00000 0.00000 -0.00195 -0.00195 -2.08838 D41 0.00222 0.00000 0.00000 -0.00222 -0.00222 0.00000 D42 2.03136 0.00000 0.00000 -0.00210 -0.00210 2.02927 D43 2.16738 0.00000 0.00000 -0.00184 -0.00184 2.16554 D44 -2.02715 -0.00001 0.00000 -0.00211 -0.00211 -2.02927 D45 0.00199 0.00000 0.00000 -0.00199 -0.00199 0.00000 D46 0.57255 0.00000 0.00000 0.00129 0.00129 0.57385 D47 -2.95785 0.00000 0.00000 0.00116 0.00116 -2.95669 D48 -1.15264 -0.00001 0.00000 0.00084 0.00084 -1.15180 D49 -1.53428 0.00001 0.00000 0.00154 0.00154 -1.53274 D50 1.21850 0.00001 0.00000 0.00140 0.00140 1.21991 D51 3.02371 -0.00001 0.00000 0.00108 0.00108 3.02479 D52 2.73584 0.00001 0.00000 0.00146 0.00146 2.73730 D53 -0.79456 0.00001 0.00000 0.00132 0.00132 -0.79324 D54 1.01065 -0.00001 0.00000 0.00100 0.00100 1.01165 D55 -0.59947 0.00000 0.00000 -0.00021 -0.00021 -0.59968 D56 2.71131 0.00001 0.00000 -0.00027 -0.00027 2.71104 D57 2.94911 0.00000 0.00000 -0.00006 -0.00007 2.94904 D58 -0.02330 0.00000 0.00000 -0.00012 -0.00012 -0.02342 D59 1.19662 -0.00002 0.00000 -0.00021 -0.00021 1.19642 D60 -1.77578 -0.00001 0.00000 -0.00026 -0.00026 -1.77604 D61 1.07031 0.00001 0.00000 0.00130 0.00130 1.07161 D62 -0.87239 0.00001 0.00000 0.00105 0.00105 -0.87134 D63 -2.98116 0.00001 0.00000 0.00121 0.00121 -2.97995 D64 -1.03756 0.00001 0.00000 0.00140 0.00140 -1.03616 D65 -2.98026 0.00000 0.00000 0.00116 0.00116 -2.97911 D66 1.19415 0.00000 0.00000 0.00132 0.00132 1.19547 D67 3.12972 0.00000 0.00000 0.00126 0.00126 3.13099 D68 1.18702 0.00000 0.00000 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1.76135 0.00000 0.00000 -0.00010 -0.00010 1.76125 D88 -1.94521 0.00000 0.00000 0.00016 0.00016 -1.94506 D89 1.93812 0.00001 0.00000 0.00112 0.00112 1.93924 D90 -1.20645 0.00001 0.00000 0.00118 0.00118 -1.20527 D91 -0.01054 0.00000 0.00000 0.00062 0.00062 -0.00992 D92 3.12807 0.00000 0.00000 0.00068 0.00068 3.12875 D93 -2.68269 0.00001 0.00000 0.00110 0.00110 -2.68159 D94 0.45593 0.00000 0.00000 0.00116 0.00116 0.45709 D95 0.01662 0.00000 0.00000 -0.00048 -0.00048 0.01613 D96 -3.12262 0.00000 0.00000 -0.00053 -0.00053 -3.12316 Item Value Threshold Converged? 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BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 16:52:08 2013.